Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-25175.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25176. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- --------------------------- 6_phosphogluconic_acid_3638 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.2159 -3.0587 -0.1655 C 2.6528 -1.7217 -0.0883 C 1.0956 -1.6214 -0.0637 C 0.5339 -0.1712 -0.1061 C -1.0195 -0.052 -0.1672 C -1.481 1.4265 -0.1854 O 4.4317 -3.2146 -0.1911 O 2.5339 -4.0727 -0.207 O 3.2026 -1.08 1.0635 O 0.5685 -2.3122 1.0696 O 1.0274 0.5648 1.0151 O -1.5207 -0.7257 -1.3223 O -2.8128 1.5799 -0.1933 P -3.5386 2.845 -0.1741 O -4.9577 2.6122 -0.1708 O -3.1754 3.6152 -1.3397 O -3.1717 3.5891 1.0081 H 3.008 -1.1698 -0.9637 H 0.7199 -2.1429 -0.9488 H 0.9408 0.318 -0.9961 H -1.4539 -0.5428 0.7082 H -1.0394 1.9048 -1.0664 H -1.0738 1.917 0.7052 H 4.7828 -4.0214 -0.2226 H 4.1669 -1.0106 0.8996 H 0.8951 -1.8199 1.8516 H 0.642 0.1311 1.8051 H -2.4978 -0.6951 -1.2463 H -3.3374 4.4786 -1.3753 H -3.3383 4.4505 1.0676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 estimate D2E/DX2 ! ! R2 R(1,7) 1.226 estimate D2E/DX2 ! ! R3 R(1,8) 1.2227 estimate D2E/DX2 ! ! R4 R(2,3) 1.5606 estimate D2E/DX2 ! ! R5 R(2,9) 1.4285 estimate D2E/DX2 ! ! R6 R(2,18) 1.0941 estimate D2E/DX2 ! ! R7 R(3,4) 1.5558 estimate D2E/DX2 ! ! R8 R(3,10) 1.4281 estimate D2E/DX2 ! ! R9 R(3,19) 1.0939 estimate D2E/DX2 ! ! R10 R(4,5) 1.5592 estimate D2E/DX2 ! ! R11 R(4,11) 1.4291 estimate D2E/DX2 ! ! R12 R(4,20) 1.0941 estimate D2E/DX2 ! ! R13 R(5,6) 1.549 estimate D2E/DX2 ! ! R14 R(5,12) 1.4281 estimate D2E/DX2 ! ! R15 R(5,21) 1.0936 estimate D2E/DX2 ! ! R16 R(6,13) 1.3406 estimate D2E/DX2 ! ! R17 R(6,22) 1.0954 estimate D2E/DX2 ! ! R18 R(6,23) 1.0952 estimate D2E/DX2 ! ! R19 R(7,24) 0.8804 estimate D2E/DX2 ! ! R20 R(9,25) 0.9806 estimate D2E/DX2 ! ! R21 R(10,26) 0.9801 estimate D2E/DX2 ! ! R22 R(11,27) 0.9802 estimate D2E/DX2 ! ! R23 R(12,28) 0.9805 estimate D2E/DX2 ! ! R24 R(13,14) 1.4586 estimate D2E/DX2 ! ! R25 R(14,15) 1.4381 estimate D2E/DX2 ! ! R26 R(14,16) 1.4435 estimate D2E/DX2 ! ! R27 R(14,17) 1.4443 estimate D2E/DX2 ! ! R28 R(16,29) 0.8792 estimate D2E/DX2 ! ! R29 R(17,30) 0.8794 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.1655 estimate D2E/DX2 ! ! A2 A(2,1,8) 123.2856 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.5489 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.5343 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.8827 estimate D2E/DX2 ! ! A6 A(1,2,18) 107.2099 estimate D2E/DX2 ! ! A7 A(3,2,9) 110.0261 estimate D2E/DX2 ! ! A8 A(3,2,18) 107.7057 estimate D2E/DX2 ! ! A9 A(9,2,18) 107.0718 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.8178 estimate D2E/DX2 ! ! A11 A(2,3,10) 110.4695 estimate D2E/DX2 ! ! A12 A(2,3,19) 107.4166 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.8326 estimate D2E/DX2 ! ! A14 A(4,3,19) 107.3584 estimate D2E/DX2 ! ! A15 A(10,3,19) 106.5435 estimate D2E/DX2 ! ! A16 A(3,4,5) 115.5973 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.5122 estimate D2E/DX2 ! ! A18 A(3,4,20) 107.7396 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.5979 estimate D2E/DX2 ! ! A20 A(5,4,20) 107.7267 estimate D2E/DX2 ! ! A21 A(11,4,20) 106.2305 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.7325 estimate D2E/DX2 ! ! A23 A(4,5,12) 110.2002 estimate D2E/DX2 ! ! A24 A(4,5,21) 109.2736 estimate D2E/DX2 ! ! A25 A(6,5,12) 109.6474 estimate D2E/DX2 ! ! A26 A(6,5,21) 108.6291 estimate D2E/DX2 ! ! A27 A(12,5,21) 107.2383 estimate D2E/DX2 ! ! A28 A(5,6,13) 113.9079 estimate D2E/DX2 ! ! A29 A(5,6,22) 107.8252 estimate D2E/DX2 ! ! A30 A(5,6,23) 107.8873 estimate D2E/DX2 ! ! A31 A(13,6,22) 110.2293 estimate D2E/DX2 ! ! A32 A(13,6,23) 108.8376 estimate D2E/DX2 ! ! A33 A(22,6,23) 107.9723 estimate D2E/DX2 ! ! A34 A(1,7,24) 120.8451 estimate D2E/DX2 ! ! A35 A(2,9,25) 105.992 estimate D2E/DX2 ! ! A36 A(3,10,26) 105.4989 estimate D2E/DX2 ! ! A37 A(4,11,27) 105.5855 estimate D2E/DX2 ! ! A38 A(5,12,28) 105.8026 estimate D2E/DX2 ! ! A39 A(6,13,14) 126.4039 estimate D2E/DX2 ! ! A40 A(13,14,15) 110.527 estimate D2E/DX2 ! ! A41 A(13,14,16) 109.083 estimate D2E/DX2 ! ! A42 A(13,14,17) 109.3427 estimate D2E/DX2 ! ! A43 A(15,14,16) 109.6647 estimate D2E/DX2 ! ! A44 A(15,14,17) 109.4032 estimate D2E/DX2 ! ! A45 A(16,14,17) 108.7925 estimate D2E/DX2 ! ! A46 A(14,16,29) 120.6845 estimate D2E/DX2 ! ! A47 A(14,17,30) 120.7927 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.8748 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -55.8402 estimate D2E/DX2 ! ! D3 D(7,1,2,18) 59.1758 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -0.1836 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 124.1013 estimate D2E/DX2 ! ! D6 D(8,1,2,18) -120.8827 estimate D2E/DX2 ! ! D7 D(2,1,7,24) 178.8458 estimate D2E/DX2 ! ! D8 D(8,1,7,24) -1.0996 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -174.9074 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 60.2304 estimate D2E/DX2 ! ! D11 D(1,2,3,19) -55.5953 estimate D2E/DX2 ! ! D12 D(9,2,3,4) 61.9101 estimate D2E/DX2 ! ! D13 D(9,2,3,10) -62.9521 estimate D2E/DX2 ! ! D14 D(9,2,3,19) -178.7778 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -54.4723 estimate D2E/DX2 ! ! D16 D(18,2,3,10) -179.3346 estimate D2E/DX2 ! ! D17 D(18,2,3,19) 64.8397 estimate D2E/DX2 ! ! D18 D(1,2,9,25) 63.409 estimate D2E/DX2 ! ! D19 D(3,2,9,25) -168.4773 estimate D2E/DX2 ! ! D20 D(18,2,9,25) -51.6981 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 176.5395 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -59.1041 estimate D2E/DX2 ! ! D23 D(2,3,4,20) 56.0273 estimate D2E/DX2 ! ! D24 D(10,3,4,5) -58.2649 estimate D2E/DX2 ! ! D25 D(10,3,4,11) 66.0916 estimate D2E/DX2 ! ! D26 D(10,3,4,20) -178.777 estimate D2E/DX2 ! ! D27 D(19,3,4,5) 57.195 estimate D2E/DX2 ! ! D28 D(19,3,4,11) -178.4486 estimate D2E/DX2 ! ! D29 D(19,3,4,20) -63.3171 estimate D2E/DX2 ! ! D30 D(2,3,10,26) 65.0306 estimate D2E/DX2 ! ! D31 D(4,3,10,26) -62.6239 estimate D2E/DX2 ! ! D32 D(19,3,10,26) -178.5994 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 179.1733 estimate D2E/DX2 ! ! D34 D(3,4,5,12) -58.6631 estimate D2E/DX2 ! ! D35 D(3,4,5,21) 58.9292 estimate D2E/DX2 ! ! D36 D(11,4,5,6) 54.8614 estimate D2E/DX2 ! ! D37 D(11,4,5,12) 177.0251 estimate D2E/DX2 ! ! D38 D(11,4,5,21) -65.3827 estimate D2E/DX2 ! ! D39 D(20,4,5,6) -60.3076 estimate D2E/DX2 ! ! D40 D(20,4,5,12) 61.8561 estimate D2E/DX2 ! ! D41 D(20,4,5,21) 179.4483 estimate D2E/DX2 ! ! D42 D(3,4,11,27) -65.1047 estimate D2E/DX2 ! ! D43 D(5,4,11,27) 62.6817 estimate D2E/DX2 ! ! D44 D(20,4,11,27) 178.8023 estimate D2E/DX2 ! ! D45 D(4,5,6,13) -177.9215 estimate D2E/DX2 ! ! D46 D(4,5,6,22) 59.4052 estimate D2E/DX2 ! ! D47 D(4,5,6,23) -56.9771 estimate D2E/DX2 ! ! D48 D(12,5,6,13) 59.5981 estimate D2E/DX2 ! ! D49 D(12,5,6,22) -63.0752 estimate D2E/DX2 ! ! D50 D(12,5,6,23) -179.4574 estimate D2E/DX2 ! ! D51 D(21,5,6,13) -57.3007 estimate D2E/DX2 ! ! D52 D(21,5,6,22) -179.974 estimate D2E/DX2 ! ! D53 D(21,5,6,23) 63.6437 estimate D2E/DX2 ! ! D54 D(4,5,12,28) 174.0355 estimate D2E/DX2 ! ! D55 D(6,5,12,28) -62.5776 estimate D2E/DX2 ! ! D56 D(21,5,12,28) 55.1921 estimate D2E/DX2 ! ! D57 D(5,6,13,14) 178.2271 estimate D2E/DX2 ! ! D58 D(22,6,13,14) -60.426 estimate D2E/DX2 ! ! D59 D(23,6,13,14) 57.8144 estimate D2E/DX2 ! ! D60 D(6,13,14,15) -179.1663 estimate D2E/DX2 ! ! D61 D(6,13,14,16) 60.1862 estimate D2E/DX2 ! ! D62 D(6,13,14,17) -58.676 estimate D2E/DX2 ! ! D63 D(13,14,16,29) -162.7214 estimate D2E/DX2 ! ! D64 D(15,14,16,29) 76.1041 estimate D2E/DX2 ! ! D65 D(17,14,16,29) -43.5166 estimate D2E/DX2 ! ! D66 D(13,14,17,30) 163.0147 estimate D2E/DX2 ! ! D67 D(15,14,17,30) -75.811 estimate D2E/DX2 ! ! D68 D(16,14,17,30) 43.9724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 154 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452794 0.000000 3 C 2.563565 1.560621 0.000000 4 C 3.941359 2.625663 1.555759 0.000000 5 C 5.194118 4.034837 2.635788 1.559164 0.000000 6 C 6.494481 5.197008 3.992915 2.572694 1.548960 7 O 1.226022 2.324608 3.699200 4.945943 6.302237 8 O 1.222719 2.356996 2.845718 4.385417 5.366029 9 O 2.329350 1.428531 2.450131 3.052186 4.516363 10 O 3.015205 2.456365 1.428078 2.442816 3.026536 11 O 4.394667 3.014548 2.438838 1.429100 2.442964 12 O 5.405225 4.464625 3.038318 2.451121 1.428051 13 O 7.606747 6.386264 5.053782 3.778142 2.424810 14 P 8.970898 7.693864 6.437137 5.068268 3.839078 15 O 9.948209 8.758379 7.387644 6.157042 4.754723 16 O 9.314956 8.001026 6.876889 5.442196 4.412598 17 O 9.293655 7.958108 6.819671 5.395625 4.389864 18 H 2.061138 1.094114 2.161300 2.802472 4.254955 19 H 2.771690 2.157307 1.093853 2.152287 2.829889 20 H 4.155488 2.813436 2.157453 1.094068 2.160266 21 H 5.375885 4.346171 2.873875 2.180027 1.093578 22 H 6.599661 5.266927 4.242372 2.776189 2.153607 23 H 6.627008 5.268522 4.221111 2.757442 2.154296 24 H 1.839899 3.137444 4.402351 5.735047 7.030355 25 H 2.496708 1.942706 3.276264 3.861957 5.381052 26 H 3.315031 2.619612 1.935969 2.584815 3.296470 27 H 4.547862 3.325830 2.601811 1.937977 2.585358 28 H 6.277030 5.378062 3.894753 3.281118 1.939950 29 H 10.060827 8.716799 7.653874 6.182109 5.230536 30 H 10.043215 8.679023 7.603110 6.142607 5.212875 6 7 8 9 10 6 C 0.000000 7 O 7.516639 0.000000 8 O 6.808898 2.082843 0.000000 9 O 5.456959 2.764277 3.319275 0.000000 10 O 4.444474 4.162692 2.931188 2.908064 0.000000 11 O 2.911322 5.227623 5.026875 2.727491 2.913879 12 O 2.434355 6.550214 5.374578 5.303502 3.550060 13 O 1.340629 8.687348 7.780699 6.696242 5.308159 14 P 2.499197 10.012229 9.204940 7.898168 6.709081 15 O 3.673355 11.050468 10.040581 9.041368 7.505144 16 O 2.998968 10.287537 9.642765 8.276422 7.413203 17 O 2.993284 10.273271 9.629824 7.901599 6.987004 18 H 5.243820 2.608647 3.037136 2.038498 3.374988 19 H 4.262318 3.937018 2.750453 3.367923 2.031138 20 H 2.784084 5.031269 4.736971 3.363346 3.365067 21 H 2.162729 6.525913 5.403733 4.700831 2.711363 22 H 1.095419 7.543695 7.016947 5.607144 4.993088 23 H 1.095249 7.579393 7.051533 5.234308 4.551491 24 H 8.301577 0.880449 2.249539 3.578117 4.727734 25 H 6.246235 2.473330 3.642487 0.980589 3.830345 26 H 4.509361 4.315710 3.463901 2.548158 0.980077 27 H 3.185480 5.435103 5.029887 2.928038 2.552661 28 H 2.580809 7.448443 6.148685 6.162620 4.169005 29 H 3.765288 10.997571 10.438478 8.922857 8.206617 30 H 3.763529 10.986855 10.428436 8.565618 7.810071 11 12 13 14 15 11 O 0.000000 12 O 3.690751 0.000000 13 O 4.151842 2.874014 0.000000 14 P 5.240407 4.259129 1.458641 0.000000 15 O 6.435808 4.927524 2.380493 1.438072 0.000000 16 O 5.702066 4.645616 2.363928 1.443518 2.355617 17 O 5.174831 5.174366 2.368345 1.444264 2.352432 18 H 3.293518 4.564531 6.483524 7.720107 8.853507 19 H 3.359032 2.677358 5.187484 6.604099 7.446570 20 H 2.028136 2.693455 4.040593 5.208305 6.382537 21 H 2.734559 2.039815 2.676783 4.074508 4.796174 22 H 3.224888 2.686385 2.003200 2.815347 4.081126 23 H 2.517841 3.360705 1.986217 2.776615 4.041702 24 H 6.055424 7.197575 9.437614 10.788675 11.784934 25 H 3.514497 6.112839 7.524715 8.682927 9.875665 26 H 2.530618 4.136061 5.430357 6.747033 7.615043 27 H 0.980168 3.897693 4.245971 5.362826 6.435579 28 H 4.373593 0.980529 2.526590 3.842549 4.259817 29 H 6.331139 5.512526 3.174081 2.037649 2.749480 30 H 5.844720 5.984007 3.179051 2.039502 2.745075 16 17 18 19 20 16 O 0.000000 17 O 2.347948 0.000000 18 H 7.827646 8.045111 0.000000 19 H 6.962893 7.199294 2.486473 0.000000 20 H 5.285139 5.624017 2.547138 2.471247 0.000000 21 H 4.944332 4.484794 4.805927 3.167235 3.062712 22 H 2.750029 3.418643 5.083813 4.415070 2.538517 23 H 3.388543 2.699787 5.382811 4.736651 3.083802 24 H 11.085960 11.077382 3.439588 4.534676 5.847192 25 H 8.962246 8.661643 2.200064 4.071915 3.970715 26 H 7.502911 6.819651 3.579510 2.824405 3.561194 27 H 6.049898 5.209346 3.867370 3.572270 2.823284 28 H 4.364235 4.887825 5.533447 3.540936 3.593458 29 H 0.879188 2.549365 8.505171 7.777393 5.979748 30 H 2.553303 0.879378 8.717194 8.000486 6.296595 21 22 23 24 25 21 H 0.000000 22 H 3.051518 0.000000 23 H 2.488996 1.771976 0.000000 24 H 7.201630 8.350441 8.391971 0.000000 25 H 5.643480 6.282537 6.006128 3.271633 0.000000 26 H 2.907946 5.111791 4.376668 4.925761 3.502277 27 H 2.459701 3.770760 2.709832 6.204921 3.814227 28 H 2.221034 2.986432 3.557976 8.069657 7.008755 29 H 5.753521 3.464198 4.001770 11.811705 9.571886 30 H 5.349129 4.039738 3.417297 11.806353 9.283311 26 27 28 29 30 26 H 0.000000 27 H 1.967898 0.000000 28 H 4.730109 4.455557 0.000000 29 H 8.246093 6.697113 5.242971 0.000000 30 H 7.606198 5.919790 5.704189 2.443062 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.773632 -0.258172 -0.270523 2 6 0 3.482623 0.382855 -0.452154 3 6 0 2.233973 -0.411437 0.043336 4 6 0 0.865680 0.253784 -0.281691 5 6 0 -0.395929 -0.564506 0.130300 6 6 0 -1.705296 0.187576 -0.214965 7 8 0 5.798507 0.305548 -0.637920 8 8 0 4.909685 -1.359524 0.242855 9 8 0 3.533875 1.660630 0.184530 10 8 0 2.328067 -0.665974 1.445394 11 8 0 0.811741 1.550982 0.315549 12 8 0 -0.389622 -1.838558 -0.514743 13 8 0 -2.818217 -0.458338 0.161182 14 15 0 -4.188891 0.015205 0.004202 15 8 0 -5.117653 -0.940967 0.543820 16 8 0 -4.460462 0.217672 -1.399009 17 8 0 -4.341824 1.274755 0.694161 18 1 0 3.358564 0.562909 -1.524197 19 1 0 2.248571 -1.386633 -0.451934 20 1 0 0.820946 0.412966 -1.363191 21 1 0 -0.371696 -0.746911 1.208286 22 1 0 -1.716193 0.362845 -1.296216 23 1 0 -1.675622 1.161601 0.284999 24 1 0 6.586789 -0.068030 -0.518587 25 1 0 4.215674 2.175248 -0.297002 26 1 0 2.290678 0.214386 1.874486 27 1 0 0.832678 1.396450 1.283232 28 1 0 -1.149623 -2.331575 -0.139550 29 1 0 -5.144357 0.705839 -1.657761 30 1 0 -5.023916 1.802421 0.522044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3964867 0.1361040 0.1312813 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1515.2027610231 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1329.91861928 A.U. after 14 cycles Convg = 0.7396D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20167 -19.20978 -19.19572 -19.19057 -19.19031 Alpha occ. eigenvalues -- -19.16466 -19.16345 -19.15434 -19.15255 -19.11474 Alpha occ. eigenvalues -- -19.04266 -10.31376 -10.25984 -10.25455 -10.25296 Alpha occ. eigenvalues -- -10.25121 -10.25053 -6.66334 -4.82716 -4.82669 Alpha occ. eigenvalues -- -4.82245 -1.18681 -1.17672 -1.11563 -1.10560 Alpha occ. eigenvalues -- -1.05240 -1.03493 -1.02167 -1.01585 -1.00332 Alpha occ. eigenvalues -- -0.92985 -0.79032 -0.77985 -0.74562 -0.70916 Alpha occ. eigenvalues -- -0.68269 -0.66089 -0.63881 -0.60469 -0.56905 Alpha occ. eigenvalues -- -0.55700 -0.53549 -0.53018 -0.51748 -0.49633 Alpha occ. eigenvalues -- -0.49552 -0.48854 -0.48257 -0.47240 -0.46972 Alpha occ. eigenvalues -- -0.45307 -0.43936 -0.42818 -0.42445 -0.40890 Alpha occ. eigenvalues -- -0.39079 -0.38751 -0.38061 -0.37288 -0.36257 Alpha occ. eigenvalues -- -0.34859 -0.33784 -0.32700 -0.32421 -0.31059 Alpha occ. eigenvalues -- -0.30945 -0.29138 -0.27443 -0.26702 -0.25372 Alpha occ. eigenvalues -- -0.24862 -0.24098 Alpha virt. eigenvalues -- 0.00509 0.02794 0.03312 0.06716 0.07172 Alpha virt. eigenvalues -- 0.08676 0.09767 0.10354 0.12235 0.12794 Alpha virt. eigenvalues -- 0.13999 0.15170 0.15845 0.16624 0.17386 Alpha virt. eigenvalues -- 0.18115 0.19678 0.20164 0.21266 0.21630 Alpha virt. eigenvalues -- 0.23473 0.23916 0.24834 0.26673 0.26910 Alpha virt. eigenvalues -- 0.29172 0.30293 0.31231 0.37349 0.37809 Alpha virt. eigenvalues -- 0.38521 0.39560 0.40974 0.42948 0.51626 Alpha virt. eigenvalues -- 0.53187 0.54577 0.55375 0.57735 0.58501 Alpha virt. eigenvalues -- 0.59071 0.60533 0.61273 0.62466 0.63530 Alpha virt. eigenvalues -- 0.64742 0.65711 0.68477 0.69117 0.69752 Alpha virt. eigenvalues -- 0.72304 0.74439 0.76387 0.77040 0.77413 Alpha virt. eigenvalues -- 0.77687 0.80036 0.80668 0.82275 0.83058 Alpha virt. eigenvalues -- 0.83684 0.84427 0.84804 0.87795 0.88014 Alpha virt. eigenvalues -- 0.88834 0.89695 0.91291 0.91650 0.91733 Alpha virt. eigenvalues -- 0.94023 0.95512 0.95968 0.96760 0.97355 Alpha virt. eigenvalues -- 0.97692 0.98323 0.99041 0.99727 1.01675 Alpha virt. eigenvalues -- 1.02279 1.04262 1.05338 1.07120 1.08564 Alpha virt. eigenvalues -- 1.09520 1.11104 1.12215 1.12879 1.13410 Alpha virt. eigenvalues -- 1.14127 1.15771 1.16563 1.19184 1.21336 Alpha virt. eigenvalues -- 1.22329 1.24937 1.27042 1.28363 1.28551 Alpha virt. eigenvalues -- 1.30492 1.30605 1.33257 1.36193 1.36874 Alpha virt. eigenvalues -- 1.37952 1.38491 1.39922 1.43624 1.45894 Alpha virt. eigenvalues -- 1.46856 1.50126 1.52044 1.54693 1.57365 Alpha virt. eigenvalues -- 1.58677 1.58914 1.60989 1.63542 1.64251 Alpha virt. eigenvalues -- 1.66563 1.67218 1.68173 1.69595 1.70163 Alpha virt. eigenvalues -- 1.71395 1.73939 1.74596 1.75522 1.76679 Alpha virt. eigenvalues -- 1.78685 1.79635 1.80090 1.80834 1.85385 Alpha virt. eigenvalues -- 1.86074 1.89150 1.89662 1.89821 1.90180 Alpha virt. eigenvalues -- 1.91755 1.92835 1.92984 1.95461 1.99476 Alpha virt. eigenvalues -- 2.00519 2.01130 2.03423 2.06044 2.08306 Alpha virt. eigenvalues -- 2.08820 2.10307 2.11178 2.13328 2.14956 Alpha virt. eigenvalues -- 2.16593 2.17737 2.19953 2.23056 2.25460 Alpha virt. eigenvalues -- 2.26587 2.30103 2.30796 2.32228 2.34340 Alpha virt. eigenvalues -- 2.36455 2.40389 2.41568 2.43450 2.46153 Alpha virt. eigenvalues -- 2.47803 2.49397 2.52165 2.53869 2.57924 Alpha virt. eigenvalues -- 2.59984 2.62038 2.63860 2.66312 2.68719 Alpha virt. eigenvalues -- 2.69585 2.70893 2.73563 2.79295 2.79765 Alpha virt. eigenvalues -- 2.82588 2.85036 2.87996 2.90961 2.93649 Alpha virt. eigenvalues -- 2.94526 2.98638 3.00702 3.03852 3.09576 Alpha virt. eigenvalues -- 3.20353 3.42815 3.69350 3.75720 3.77681 Alpha virt. eigenvalues -- 3.81471 3.86939 3.88317 3.92663 3.98559 Alpha virt. eigenvalues -- 4.04475 4.18827 4.25223 4.32102 4.40982 Alpha virt. eigenvalues -- 4.49312 4.56892 4.70043 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.545357 2 C 0.033265 3 C 0.117701 4 C 0.085297 5 C 0.086160 6 C -0.053896 7 O -0.493068 8 O -0.482436 9 O -0.621696 10 O -0.609086 11 O -0.602998 12 O -0.634589 13 O -0.361227 14 P 0.794543 15 O -0.540135 16 O -0.518307 17 O -0.521048 18 H 0.141572 19 H 0.183563 20 H 0.143612 21 H 0.134020 22 H 0.150045 23 H 0.155905 24 H 0.418735 25 H 0.404350 26 H 0.383859 27 H 0.378458 28 H 0.415132 29 H 0.433227 30 H 0.433685 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545357 2 C 0.174837 3 C 0.301264 4 C 0.228909 5 C 0.220179 6 C 0.252055 7 O -0.074333 8 O -0.482436 9 O -0.217346 10 O -0.225226 11 O -0.224540 12 O -0.219457 13 O -0.361227 14 P 0.794543 15 O -0.540135 16 O -0.085080 17 O -0.087363 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7582.9392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9103 Y= 7.0261 Z= -3.4463 Tot= 8.0556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.196965140 RMS 0.035919988 Step number 1 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01307 Eigenvalues --- 0.01314 0.01320 0.01321 0.01390 0.01977 Eigenvalues --- 0.02477 0.03739 0.03786 0.03993 0.04203 Eigenvalues --- 0.04519 0.04619 0.04654 0.04713 0.04826 Eigenvalues --- 0.05283 0.05321 0.05473 0.05483 0.06022 Eigenvalues --- 0.07276 0.07596 0.07738 0.08700 0.11936 Eigenvalues --- 0.13429 0.14157 0.15087 0.15380 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16719 0.17567 0.17622 0.18801 Eigenvalues --- 0.19916 0.20069 0.20083 0.20198 0.22116 Eigenvalues --- 0.22479 0.22501 0.25000 0.25000 0.25000 Eigenvalues --- 0.26768 0.26887 0.27167 0.27740 0.34194 Eigenvalues --- 0.34213 0.34341 0.34347 0.34371 0.34402 Eigenvalues --- 0.37881 0.41119 0.41201 0.41267 0.41271 Eigenvalues --- 0.51271 0.51282 0.51352 0.51370 0.57064 Eigenvalues --- 0.76814 0.77170 0.77234 0.92182 0.92764 Eigenvalues --- 0.94189 0.98547 0.98893 1.014691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=3.970D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.620D-01. Angle between NR and scaled steps= 76.73 degrees. Angle between quadratic step and forces= 12.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05193672 RMS(Int)= 0.00051722 Iteration 2 RMS(Cart)= 0.00130823 RMS(Int)= 0.00009095 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00009095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74538 0.04248 0.00000 0.04081 0.04081 2.78620 R2 2.31685 0.14590 0.00000 0.09178 0.09178 2.40863 R3 2.31060 0.01816 0.00000 0.01133 0.01133 2.32193 R4 2.94915 -0.01342 0.00000 -0.01443 -0.01443 2.93471 R5 2.69953 0.00956 0.00000 0.00890 0.00890 2.70843 R6 2.06758 0.00838 0.00000 0.00833 0.00833 2.07591 R7 2.93996 -0.00257 0.00000 -0.00276 -0.00276 2.93720 R8 2.69868 -0.00145 0.00000 -0.00135 -0.00135 2.69733 R9 2.06708 -0.00036 0.00000 -0.00036 -0.00036 2.06672 R10 2.94639 -0.01732 0.00000 -0.01860 -0.01860 2.92779 R11 2.70061 0.00116 0.00000 0.00108 0.00108 2.70169 R12 2.06749 0.00219 0.00000 0.00218 0.00218 2.06967 R13 2.92711 -0.01108 0.00000 -0.01179 -0.01179 2.91532 R14 2.69862 -0.00130 0.00000 -0.00121 -0.00121 2.69741 R15 2.06656 0.00554 0.00000 0.00551 0.00551 2.07207 R16 2.53342 0.07608 0.00000 0.06172 0.06172 2.59514 R17 2.07004 0.00341 0.00000 0.00340 0.00340 2.07344 R18 2.06972 0.00228 0.00000 0.00227 0.00227 2.07200 R19 1.66381 0.11619 0.00000 0.08125 0.08125 1.74505 R20 1.85304 -0.00963 0.00000 -0.00820 -0.00820 1.84485 R21 1.85208 -0.00769 0.00000 -0.00654 -0.00654 1.84553 R22 1.85225 -0.00842 0.00000 -0.00716 -0.00716 1.84509 R23 1.85293 -0.00904 0.00000 -0.00769 -0.00769 1.84524 R24 2.75643 0.14568 0.00000 0.09198 0.09198 2.84841 R25 2.71756 0.07168 0.00000 0.04275 0.04275 2.76031 R26 2.72785 0.19697 0.00000 0.11930 0.11930 2.84716 R27 2.72926 0.19584 0.00000 0.11887 0.11887 2.84813 R28 1.66142 0.11491 0.00000 0.08011 0.08011 1.74154 R29 1.66178 0.11451 0.00000 0.07987 0.07987 1.74166 A1 2.09728 -0.04559 0.00000 -0.04999 -0.04999 2.04729 A2 2.15174 -0.00108 0.00000 -0.00118 -0.00118 2.15056 A3 2.03416 0.04667 0.00000 0.05117 0.05117 2.08533 A4 2.03391 -0.01160 0.00000 -0.01387 -0.01387 2.02004 A5 1.88291 0.00622 0.00000 0.00708 0.00705 1.88996 A6 1.87117 0.00196 0.00000 0.00223 0.00220 1.87337 A7 1.92032 -0.00015 0.00000 -0.00039 -0.00038 1.91994 A8 1.87982 0.00230 0.00000 0.00246 0.00246 1.88227 A9 1.86876 0.00227 0.00000 0.00382 0.00380 1.87256 A10 2.00395 -0.00290 0.00000 -0.00325 -0.00325 2.00070 A11 1.92806 -0.00074 0.00000 -0.00068 -0.00067 1.92738 A12 1.87477 0.00073 0.00000 0.00051 0.00050 1.87527 A13 1.91694 0.00558 0.00000 0.00687 0.00687 1.92381 A14 1.87376 -0.00175 0.00000 -0.00243 -0.00243 1.87132 A15 1.85954 -0.00101 0.00000 -0.00116 -0.00116 1.85838 A16 2.01755 -0.02011 0.00000 -0.02331 -0.02328 1.99427 A17 1.91135 0.01979 0.00000 0.02365 0.02361 1.93496 A18 1.88041 0.00259 0.00000 0.00300 0.00295 1.88336 A19 1.91284 -0.00215 0.00000 -0.00274 -0.00260 1.91025 A20 1.88019 0.00607 0.00000 0.00634 0.00631 1.88650 A21 1.85407 -0.00546 0.00000 -0.00609 -0.00616 1.84791 A22 1.95010 -0.00175 0.00000 -0.00239 -0.00239 1.94771 A23 1.92336 -0.00656 0.00000 -0.00822 -0.00821 1.91515 A24 1.90718 0.00040 0.00000 0.00018 0.00018 1.90737 A25 1.91371 0.00482 0.00000 0.00569 0.00567 1.91938 A26 1.89594 -0.00012 0.00000 0.00018 0.00017 1.89610 A27 1.87166 0.00351 0.00000 0.00496 0.00495 1.87661 A28 1.98807 -0.02428 0.00000 -0.02760 -0.02758 1.96049 A29 1.88191 0.00459 0.00000 0.00471 0.00471 1.88661 A30 1.88299 0.00445 0.00000 0.00485 0.00490 1.88789 A31 1.92386 0.00745 0.00000 0.00820 0.00814 1.93201 A32 1.89957 0.01099 0.00000 0.01304 0.01303 1.91261 A33 1.88447 -0.00250 0.00000 -0.00239 -0.00245 1.88202 A34 2.10914 -0.03233 0.00000 -0.03933 -0.03933 2.06982 A35 1.84991 0.00530 0.00000 0.00645 0.00645 1.85636 A36 1.84130 0.00467 0.00000 0.00568 0.00568 1.84698 A37 1.84281 0.00738 0.00000 0.00898 0.00898 1.85180 A38 1.84660 0.00380 0.00000 0.00462 0.00462 1.85123 A39 2.20616 0.01450 0.00000 0.01590 0.01590 2.22207 A40 1.92906 0.00833 0.00000 0.01010 0.01033 1.93939 A41 1.90386 -0.02113 0.00000 -0.02595 -0.02625 1.87761 A42 1.90839 -0.02275 0.00000 -0.02777 -0.02806 1.88033 A43 1.91401 0.01643 0.00000 0.02085 0.02075 1.93476 A44 1.90945 0.01741 0.00000 0.02196 0.02187 1.93132 A45 1.89879 0.00138 0.00000 0.00039 -0.00026 1.89853 A46 2.10634 0.00911 0.00000 0.01108 0.01108 2.11743 A47 2.10823 0.00887 0.00000 0.01079 0.01079 2.11902 D1 3.13941 0.00125 0.00000 0.00186 0.00187 3.14128 D2 -0.97460 -0.00229 0.00000 -0.00296 -0.00298 -0.97757 D3 1.03281 0.00438 0.00000 0.00607 0.00608 1.03889 D4 -0.00320 0.00200 0.00000 0.00296 0.00297 -0.00024 D5 2.16598 -0.00154 0.00000 -0.00186 -0.00188 2.16410 D6 -2.10980 0.00514 0.00000 0.00717 0.00717 -2.10263 D7 3.12145 0.00007 0.00000 0.00012 0.00013 3.12158 D8 -0.01919 -0.00061 0.00000 -0.00088 -0.00089 -0.02009 D9 -3.05271 0.00611 0.00000 0.00836 0.00837 -3.04434 D10 1.05122 0.00145 0.00000 0.00218 0.00219 1.05341 D11 -0.97032 0.00263 0.00000 0.00364 0.00364 -0.96668 D12 1.08054 0.00665 0.00000 0.00968 0.00967 1.09020 D13 -1.09872 0.00199 0.00000 0.00349 0.00349 -1.09524 D14 -3.12026 0.00317 0.00000 0.00495 0.00494 -3.11532 D15 -0.95072 0.00273 0.00000 0.00394 0.00394 -0.94678 D16 -3.12998 -0.00193 0.00000 -0.00224 -0.00224 -3.13222 D17 1.13167 -0.00075 0.00000 -0.00079 -0.00078 1.13088 D18 1.10670 0.00474 0.00000 0.00563 0.00565 1.11235 D19 -2.94048 -0.00566 0.00000 -0.00720 -0.00721 -2.94770 D20 -0.90230 -0.00172 0.00000 -0.00233 -0.00234 -0.90465 D21 3.08119 -0.00330 0.00000 -0.00520 -0.00514 3.07606 D22 -1.03156 -0.00512 0.00000 -0.00707 -0.00715 -1.03872 D23 0.97786 0.00011 0.00000 -0.00035 -0.00033 0.97753 D24 -1.01691 -0.00194 0.00000 -0.00297 -0.00291 -1.01982 D25 1.15352 -0.00377 0.00000 -0.00484 -0.00492 1.14859 D26 -3.12025 0.00147 0.00000 0.00188 0.00190 -3.11834 D27 0.99824 -0.00120 0.00000 -0.00212 -0.00206 0.99618 D28 -3.11452 -0.00303 0.00000 -0.00399 -0.00408 -3.11859 D29 -1.10509 0.00221 0.00000 0.00273 0.00275 -1.10234 D30 1.13500 -0.00373 0.00000 -0.00522 -0.00522 1.12978 D31 -1.09299 -0.00359 0.00000 -0.00564 -0.00565 -1.09864 D32 -3.11715 -0.00381 0.00000 -0.00562 -0.00562 -3.12277 D33 3.12716 0.00449 0.00000 0.00580 0.00582 3.13299 D34 -1.02386 0.00484 0.00000 0.00566 0.00569 -1.01817 D35 1.02851 0.00550 0.00000 0.00698 0.00701 1.03552 D36 0.95751 -0.00508 0.00000 -0.00603 -0.00608 0.95143 D37 3.08967 -0.00473 0.00000 -0.00618 -0.00621 3.08346 D38 -1.14114 -0.00407 0.00000 -0.00486 -0.00489 -1.14603 D39 -1.05257 -0.00080 0.00000 -0.00086 -0.00086 -1.05342 D40 1.07959 -0.00046 0.00000 -0.00100 -0.00099 1.07860 D41 3.13196 0.00020 0.00000 0.00032 0.00033 3.13229 D42 -1.13629 0.00703 0.00000 0.00799 0.00797 -1.12832 D43 1.09400 -0.00602 0.00000 -0.00680 -0.00680 1.08720 D44 3.12069 -0.00292 0.00000 -0.00402 -0.00400 3.11669 D45 -3.10532 -0.00344 0.00000 -0.00457 -0.00456 -3.10988 D46 1.03682 -0.00016 0.00000 -0.00013 -0.00014 1.03667 D47 -0.99444 -0.00193 0.00000 -0.00230 -0.00230 -0.99674 D48 1.04018 0.00272 0.00000 0.00352 0.00353 1.04371 D49 -1.10087 0.00600 0.00000 0.00795 0.00795 -1.09292 D50 -3.13212 0.00423 0.00000 0.00579 0.00579 -3.12633 D51 -1.00009 -0.00412 0.00000 -0.00573 -0.00572 -1.00581 D52 -3.14114 -0.00084 0.00000 -0.00129 -0.00130 3.14074 D53 1.11079 -0.00261 0.00000 -0.00346 -0.00346 1.10733 D54 3.03749 0.00084 0.00000 0.00122 0.00122 3.03871 D55 -1.09219 -0.00250 0.00000 -0.00345 -0.00347 -1.09565 D56 0.96328 0.00194 0.00000 0.00265 0.00267 0.96595 D57 3.11065 0.00120 0.00000 0.00175 0.00172 3.11237 D58 -1.05463 -0.00433 0.00000 -0.00539 -0.00545 -1.06008 D59 1.00905 0.00360 0.00000 0.00434 0.00443 1.01348 D60 -3.12704 -0.00018 0.00000 -0.00023 -0.00023 -3.12727 D61 1.05045 -0.01217 0.00000 -0.01571 -0.01531 1.03513 D62 -1.02409 0.01204 0.00000 0.01551 0.01512 -1.00897 D63 -2.84002 0.01342 0.00000 0.01643 0.01627 -2.82376 D64 1.32827 0.00622 0.00000 0.00733 0.00750 1.33576 D65 -0.75951 -0.02557 0.00000 -0.03203 -0.03203 -0.79154 D66 2.84514 -0.01305 0.00000 -0.01603 -0.01585 2.82929 D67 -1.32315 -0.00614 0.00000 -0.00724 -0.00742 -1.33057 D68 0.76746 0.02499 0.00000 0.03137 0.03136 0.79882 Item Value Threshold Converged? Maximum Force 0.196965 0.000450 NO RMS Force 0.035920 0.000300 NO Maximum Displacement 0.165706 0.001800 NO RMS Displacement 0.051933 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474391 0.000000 3 C 2.564047 1.552983 0.000000 4 C 3.945495 2.615273 1.554300 0.000000 5 C 5.165618 4.002832 2.606795 1.549321 0.000000 6 C 6.475638 5.171781 3.965495 2.557305 1.542720 7 O 1.274591 2.349961 3.725612 4.961969 6.299004 8 O 1.228712 2.380851 2.846221 4.385596 5.324776 9 O 2.356719 1.433242 2.447201 3.048370 4.497094 10 O 3.006669 2.448816 1.427364 2.446888 3.002400 11 O 4.437299 3.035156 2.458194 1.429671 2.432986 12 O 5.340871 4.408717 2.990450 2.435376 1.427410 13 O 7.584116 6.368851 5.027593 3.780026 2.423969 14 P 9.017600 7.746543 6.473336 5.132364 3.892081 15 O 9.975760 8.802005 7.416757 6.225209 4.816762 16 O 9.367743 8.056023 6.919255 5.505339 4.470966 17 O 9.358301 8.019467 6.865064 5.459035 4.446801 18 H 2.084662 1.098524 2.159668 2.793163 4.228440 19 H 2.763047 2.150864 1.093663 2.149036 2.793959 20 H 4.163446 2.806610 2.159230 1.095220 2.157216 21 H 5.341435 4.311489 2.843626 2.173651 1.096492 22 H 6.591327 5.250677 4.224056 2.766601 2.152984 23 H 6.629621 5.258912 4.207199 2.748965 2.153380 24 H 1.898388 3.197425 4.459247 5.786791 7.057995 25 H 2.527695 1.948215 3.271849 3.856244 5.361165 26 H 3.311037 2.613830 1.936852 2.596343 3.286457 27 H 4.593183 3.347685 2.627413 1.942033 2.579127 28 H 6.203215 5.318648 3.843112 3.265132 1.939714 29 H 10.158735 8.814144 7.738516 6.283943 5.329175 30 H 10.152074 8.781699 7.689724 6.243921 5.309789 6 7 8 9 10 6 C 0.000000 7 O 7.516598 0.000000 8 O 6.772886 2.162353 0.000000 9 O 5.449172 2.775810 3.349386 0.000000 10 O 4.420133 4.191712 2.922631 2.900488 0.000000 11 O 2.890380 5.270179 5.066027 2.755236 2.941144 12 O 2.433477 6.519387 5.293161 5.264971 3.508586 13 O 1.373290 8.693807 7.728333 6.703875 5.274889 14 P 2.582158 10.088458 9.214294 7.980813 6.732213 15 O 3.773606 11.114253 10.023820 9.118091 7.517223 16 O 3.076617 10.362359 9.662411 8.365406 7.454013 17 O 3.068715 10.360653 9.663992 7.983253 7.017740 18 H 5.222507 2.621507 3.061756 2.048607 3.373690 19 H 4.223379 3.966609 2.738275 3.366619 2.029532 20 H 2.775233 5.042624 4.740069 3.365774 3.370004 21 H 2.159523 6.522213 5.356586 4.674041 2.679217 22 H 1.097216 7.548488 6.991592 5.609775 4.978221 23 H 1.096453 7.594955 7.039351 5.240344 4.541026 24 H 8.334882 0.923442 2.335660 3.628800 4.781994 25 H 6.240152 2.471408 3.677117 0.976250 3.818555 26 H 4.503360 4.337161 3.460052 2.540806 0.976614 27 H 3.161496 5.485075 5.076721 2.948281 2.594125 28 H 2.585895 7.411819 6.051854 6.123441 4.121041 29 H 3.879716 11.114204 10.504219 9.054985 8.292165 30 H 3.875767 11.115337 10.507793 8.686126 7.881625 11 12 13 14 15 11 O 0.000000 12 O 3.677685 0.000000 13 O 4.158562 2.865603 0.000000 14 P 5.310551 4.296342 1.507312 0.000000 15 O 6.514995 4.971993 2.447892 1.460694 0.000000 16 O 5.771574 4.685346 2.431825 1.506652 2.443457 17 O 5.231766 5.231431 2.434664 1.507166 2.440982 18 H 3.308390 4.514122 6.475600 7.783551 8.911121 19 H 3.371248 2.613789 5.140239 6.613584 7.445655 20 H 2.024899 2.681400 4.054476 5.285901 6.465890 21 H 2.727377 2.045053 2.666745 4.112056 4.841679 22 H 3.207318 2.687473 2.038340 2.905542 4.188817 23 H 2.499268 3.362613 2.024243 2.870684 4.153948 24 H 6.137656 7.191764 9.471765 10.892584 11.870837 25 H 3.535861 6.073250 7.536849 8.773902 9.960579 26 H 2.571897 4.109076 5.422373 6.798906 7.658456 27 H 0.976379 3.892630 4.243054 5.416008 6.499269 28 H 4.362388 0.976457 2.511565 3.863200 4.290510 29 H 6.438132 5.592607 3.285117 2.136078 2.874193 30 H 5.934274 6.083902 3.288663 2.137493 2.870395 16 17 18 19 20 16 O 0.000000 17 O 2.450193 0.000000 18 H 7.885073 8.118311 0.000000 19 H 6.976130 7.227782 2.483979 0.000000 20 H 5.351923 5.702925 2.537668 2.469768 0.000000 21 H 5.001183 4.523478 4.779780 3.133965 3.062537 22 H 2.825061 3.504273 5.069213 4.384147 2.532519 23 H 3.478162 2.777056 5.375754 4.712776 3.080265 24 H 11.190734 11.197080 3.490692 4.589871 5.895546 25 H 9.058344 8.751272 2.214364 4.070799 3.972846 26 H 7.573643 6.871754 3.581165 2.822891 3.573752 27 H 6.110816 5.242771 3.882636 3.593515 2.822378 28 H 4.393037 4.938851 5.479791 3.469725 3.579951 29 H 0.921582 2.679949 8.601978 7.832406 6.081743 30 H 2.683534 0.921644 8.831295 8.071837 6.413007 21 22 23 24 25 21 H 0.000000 22 H 3.053680 0.000000 23 H 2.488462 1.772821 0.000000 24 H 7.226457 8.389733 8.443772 0.000000 25 H 5.614902 6.288284 6.013310 3.312109 0.000000 26 H 2.887762 5.114603 4.384455 4.974301 3.488778 27 H 2.455698 3.750991 2.682698 6.293572 3.825636 28 H 2.229320 2.989422 3.566599 8.054885 6.968023 29 H 5.852736 3.571038 4.127725 11.959915 9.710894 30 H 5.428088 4.161687 3.525676 11.968851 9.412176 26 27 28 29 30 26 H 0.000000 27 H 2.024544 0.000000 28 H 4.700413 4.452533 0.000000 29 H 8.361938 6.796229 5.314139 0.000000 30 H 7.697062 5.984450 5.798959 2.588523 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778962 -0.318571 0.251059 2 6 0 -3.492658 0.374747 0.447431 3 6 0 -2.233137 -0.388019 -0.046078 4 6 0 -0.882852 0.302200 0.294767 5 6 0 0.369763 -0.509791 -0.119985 6 6 0 1.672891 0.235705 0.235092 7 8 0 -5.832342 0.280715 0.645809 8 8 0 -4.873080 -1.428534 -0.267457 9 8 0 -3.570686 1.656282 -0.189565 10 8 0 -2.319535 -0.637576 -1.448799 11 8 0 -0.817538 1.607402 -0.285011 12 8 0 0.349249 -1.786638 0.517777 13 8 0 2.792697 -0.452877 -0.162167 14 15 0 4.229773 -0.021936 -0.016931 15 8 0 5.137500 -1.018638 -0.579286 16 8 0 4.498128 0.179779 1.451842 17 8 0 4.386613 1.299424 -0.724716 18 1 0 -3.377792 0.552417 1.525389 19 1 0 -2.229406 -1.366055 0.443341 20 1 0 -0.846282 0.453715 1.378839 21 1 0 0.348005 -0.681223 -1.202774 22 1 0 1.685036 0.403254 1.319371 23 1 0 1.650695 1.215837 -0.255882 24 1 0 -6.649178 -0.130294 0.516989 25 1 0 -4.264268 2.155975 0.281939 26 1 0 -2.304531 0.240099 -1.876861 27 1 0 -0.826598 1.474770 -1.252297 28 1 0 1.103361 -2.285213 0.148715 29 1 0 5.220586 0.671929 1.743657 30 1 0 5.105444 1.851496 -0.557607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608788 0.1348563 0.1300964 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1499.2702139045 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.01336421 A.U. after 16 cycles Convg = 0.5438D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101828004 RMS 0.018608744 Step number 2 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01307 Eigenvalues --- 0.01314 0.01320 0.01321 0.01390 0.02003 Eigenvalues --- 0.02477 0.03788 0.03837 0.03993 0.04232 Eigenvalues --- 0.04610 0.04631 0.04662 0.04729 0.04979 Eigenvalues --- 0.05283 0.05340 0.05473 0.05483 0.06028 Eigenvalues --- 0.07247 0.07568 0.07592 0.08606 0.11771 Eigenvalues --- 0.13906 0.14055 0.15055 0.15108 0.15835 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16123 0.16673 0.17451 0.17565 0.18649 Eigenvalues --- 0.19890 0.20097 0.20142 0.20235 0.22049 Eigenvalues --- 0.22304 0.22412 0.24808 0.25000 0.25661 Eigenvalues --- 0.26763 0.26922 0.27165 0.27736 0.34196 Eigenvalues --- 0.34214 0.34346 0.34351 0.34371 0.34404 Eigenvalues --- 0.37870 0.41119 0.41224 0.41265 0.41269 Eigenvalues --- 0.51264 0.51280 0.51351 0.51369 0.56820 Eigenvalues --- 0.76716 0.77201 0.78073 0.81998 0.92505 Eigenvalues --- 0.94896 0.96753 0.98724 1.021681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.08845 -1.08845 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.09414670 RMS(Int)= 0.00207742 Iteration 2 RMS(Cart)= 0.00466920 RMS(Int)= 0.00003824 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00003786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78620 0.02805 0.00532 0.00405 0.00938 2.79557 R2 2.40863 0.07145 0.01197 -0.00089 0.01107 2.41970 R3 2.32193 -0.00867 0.00148 -0.00478 -0.00330 2.31863 R4 2.93471 -0.01049 -0.00188 -0.00332 -0.00520 2.92951 R5 2.70843 0.00380 0.00116 -0.00068 0.00048 2.70891 R6 2.07591 0.00482 0.00109 0.00036 0.00145 2.07736 R7 2.93720 -0.00266 -0.00036 -0.00122 -0.00158 2.93562 R8 2.69733 -0.00128 -0.00018 -0.00032 -0.00050 2.69683 R9 2.06672 -0.00038 -0.00005 -0.00014 -0.00019 2.06653 R10 2.92779 -0.01144 -0.00243 -0.00232 -0.00474 2.92305 R11 2.70169 0.00004 0.00014 -0.00034 -0.00020 2.70149 R12 2.06967 0.00132 0.00028 0.00014 0.00042 2.07009 R13 2.91532 -0.00855 -0.00154 -0.00255 -0.00409 2.91123 R14 2.69741 -0.00147 -0.00016 -0.00048 -0.00064 2.69677 R15 2.07207 0.00355 0.00072 0.00050 0.00122 2.07329 R16 2.59514 0.04373 0.00805 0.00202 0.01007 2.60521 R17 2.07344 0.00115 0.00044 -0.00044 -0.00000 2.07344 R18 2.07200 0.00012 0.00030 -0.00077 -0.00047 2.07152 R19 1.74505 0.05205 0.01059 -0.00247 0.00813 1.75318 R20 1.84485 -0.00589 -0.00107 -0.00046 -0.00153 1.84332 R21 1.84553 -0.00450 -0.00085 -0.00026 -0.00112 1.84442 R22 1.84509 -0.00497 -0.00093 -0.00031 -0.00124 1.84385 R23 1.84524 -0.00543 -0.00100 -0.00038 -0.00138 1.84385 R24 2.84841 0.07574 0.01199 0.00029 0.01229 2.86069 R25 2.76031 0.02856 0.00557 -0.00201 0.00357 2.76388 R26 2.84716 0.10183 0.01556 0.00024 0.01579 2.86295 R27 2.84813 0.10138 0.01550 0.00027 0.01577 2.86390 R28 1.74154 0.04974 0.01045 -0.00299 0.00746 1.74900 R29 1.74166 0.04960 0.01041 -0.00297 0.00745 1.74910 A1 2.04729 -0.03206 -0.00652 -0.00849 -0.01501 2.03228 A2 2.15056 0.00756 -0.00015 0.00812 0.00796 2.15852 A3 2.08533 0.02450 0.00667 0.00037 0.00704 2.09237 A4 2.02004 -0.00861 -0.00181 -0.00577 -0.00759 2.01244 A5 1.88996 0.00469 0.00092 0.00005 0.00094 1.89091 A6 1.87337 0.00074 0.00029 -0.00155 -0.00127 1.87210 A7 1.91994 -0.00094 -0.00005 -0.00207 -0.00214 1.91780 A8 1.88227 0.00227 0.00032 0.00214 0.00245 1.88472 A9 1.87256 0.00262 0.00050 0.00838 0.00887 1.88143 A10 2.00070 -0.00232 -0.00042 -0.00061 -0.00105 1.99965 A11 1.92738 -0.00039 -0.00009 0.00169 0.00160 1.92898 A12 1.87527 0.00078 0.00007 -0.00112 -0.00106 1.87421 A13 1.92381 0.00423 0.00090 0.00330 0.00419 1.92801 A14 1.87132 -0.00173 -0.00032 -0.00401 -0.00433 1.86699 A15 1.85838 -0.00063 -0.00015 0.00049 0.00035 1.85873 A16 1.99427 -0.01554 -0.00304 -0.00634 -0.00938 1.98489 A17 1.93496 0.01423 0.00308 0.00726 0.01034 1.94530 A18 1.88336 0.00218 0.00038 -0.00035 -0.00001 1.88335 A19 1.91025 -0.00022 -0.00034 0.00198 0.00168 1.91193 A20 1.88650 0.00414 0.00082 -0.00225 -0.00145 1.88505 A21 1.84791 -0.00423 -0.00080 -0.00017 -0.00099 1.84692 A22 1.94771 -0.00054 -0.00031 -0.00165 -0.00197 1.94574 A23 1.91515 -0.00563 -0.00107 -0.00504 -0.00611 1.90904 A24 1.90737 -0.00007 0.00002 -0.00146 -0.00143 1.90593 A25 1.91938 0.00331 0.00074 0.00032 0.00104 1.92042 A26 1.89610 -0.00024 0.00002 0.00134 0.00135 1.89745 A27 1.87661 0.00336 0.00065 0.00688 0.00752 1.88413 A28 1.96049 -0.01945 -0.00360 -0.00894 -0.01254 1.94795 A29 1.88661 0.00509 0.00061 0.00328 0.00385 1.89046 A30 1.88789 0.00523 0.00064 0.00548 0.00612 1.89401 A31 1.93201 0.00426 0.00106 -0.00372 -0.00268 1.92932 A32 1.91261 0.00721 0.00170 0.00105 0.00277 1.91538 A33 1.88202 -0.00175 -0.00032 0.00355 0.00320 1.88522 A34 2.06982 -0.03023 -0.00513 -0.02107 -0.02619 2.04362 A35 1.85636 0.00333 0.00084 0.00091 0.00175 1.85811 A36 1.84698 0.00344 0.00074 0.00159 0.00233 1.84932 A37 1.85180 0.00589 0.00117 0.00323 0.00440 1.85620 A38 1.85123 0.00289 0.00060 0.00144 0.00204 1.85327 A39 2.22207 0.00320 0.00207 -0.00430 -0.00223 2.21984 A40 1.93939 0.00732 0.00135 0.00493 0.00636 1.94574 A41 1.87761 -0.01659 -0.00342 -0.00948 -0.01305 1.86456 A42 1.88033 -0.01779 -0.00366 -0.00991 -0.01371 1.86662 A43 1.93476 0.01332 0.00271 0.00896 0.01165 1.94641 A44 1.93132 0.01404 0.00285 0.00917 0.01201 1.94333 A45 1.89853 -0.00214 -0.00003 -0.00487 -0.00516 1.89336 A46 2.11743 -0.00073 0.00145 -0.00852 -0.00708 2.11035 A47 2.11902 -0.00092 0.00141 -0.00862 -0.00721 2.11181 D1 3.14128 0.00164 0.00024 0.01179 0.01204 -3.12986 D2 -0.97757 -0.00206 -0.00039 0.00491 0.00452 -0.97305 D3 1.03889 0.00374 0.00079 0.01392 0.01471 1.05360 D4 -0.00024 0.00231 0.00039 0.01524 0.01563 0.01539 D5 2.16410 -0.00140 -0.00025 0.00835 0.00811 2.17220 D6 -2.10263 0.00440 0.00094 0.01737 0.01830 -2.08433 D7 3.12158 0.00002 0.00002 0.00065 0.00066 3.12224 D8 -0.02009 -0.00062 -0.00012 -0.00266 -0.00278 -0.02287 D9 -3.04434 0.00526 0.00109 0.12157 0.12267 -2.92167 D10 1.05341 0.00169 0.00029 0.11621 0.11650 1.16991 D11 -0.96668 0.00220 0.00048 0.11536 0.11584 -0.85084 D12 1.09020 0.00619 0.00126 0.12751 0.12876 1.21896 D13 -1.09524 0.00262 0.00045 0.12214 0.12259 -0.97264 D14 -3.11532 0.00313 0.00064 0.12129 0.12193 -2.99339 D15 -0.94678 0.00228 0.00051 0.11740 0.11791 -0.82887 D16 -3.13222 -0.00130 -0.00029 0.11204 0.11175 -3.02047 D17 1.13088 -0.00078 -0.00010 0.11119 0.11108 1.24197 D18 1.11235 0.00331 0.00074 -0.00581 -0.00506 1.10729 D19 -2.94770 -0.00494 -0.00094 -0.01454 -0.01549 -2.96319 D20 -0.90465 -0.00125 -0.00031 -0.00835 -0.00866 -0.91331 D21 3.07606 -0.00319 -0.00067 -0.07556 -0.07621 2.99985 D22 -1.03872 -0.00396 -0.00093 -0.07194 -0.07289 -1.11161 D23 0.97753 -0.00009 -0.00004 -0.06843 -0.06846 0.90907 D24 -1.01982 -0.00203 -0.00038 -0.07105 -0.07140 -1.09122 D25 1.14859 -0.00280 -0.00064 -0.06743 -0.06809 1.08050 D26 -3.11834 0.00107 0.00025 -0.06391 -0.06366 3.10119 D27 0.99618 -0.00154 -0.00027 -0.07098 -0.07124 0.92495 D28 -3.11859 -0.00231 -0.00053 -0.06736 -0.06792 3.09668 D29 -1.10234 0.00156 0.00036 -0.06384 -0.06349 -1.16583 D30 1.12978 -0.00364 -0.00068 -0.02816 -0.02883 1.10095 D31 -1.09864 -0.00351 -0.00074 -0.03112 -0.03186 -1.13050 D32 -3.12277 -0.00327 -0.00073 -0.02833 -0.02907 3.13134 D33 3.13299 0.00355 0.00076 0.00429 0.00504 3.13803 D34 -1.01817 0.00349 0.00074 0.00010 0.00085 -1.01732 D35 1.03552 0.00424 0.00091 0.00464 0.00555 1.04107 D36 0.95143 -0.00356 -0.00079 -0.00219 -0.00299 0.94844 D37 3.08346 -0.00362 -0.00081 -0.00638 -0.00719 3.07627 D38 -1.14603 -0.00287 -0.00064 -0.00184 -0.00248 -1.14851 D39 -1.05342 -0.00068 -0.00011 -0.00181 -0.00192 -1.05534 D40 1.07860 -0.00074 -0.00013 -0.00600 -0.00611 1.07249 D41 3.13229 0.00001 0.00004 -0.00146 -0.00141 3.13089 D42 -1.12832 0.00545 0.00104 0.00151 0.00253 -1.12579 D43 1.08720 -0.00446 -0.00089 0.00006 -0.00081 1.08639 D44 3.11669 -0.00199 -0.00052 -0.00169 -0.00221 3.11448 D45 -3.10988 -0.00289 -0.00060 -0.00437 -0.00496 -3.11484 D46 1.03667 0.00082 -0.00002 0.00384 0.00383 1.04050 D47 -0.99674 -0.00258 -0.00030 -0.00498 -0.00529 -1.00203 D48 1.04371 0.00233 0.00046 0.00292 0.00339 1.04710 D49 -1.09292 0.00603 0.00104 0.01113 0.01218 -1.08074 D50 -3.12633 0.00263 0.00076 0.00231 0.00306 -3.12327 D51 -1.00581 -0.00347 -0.00075 -0.00634 -0.00709 -1.01289 D52 3.14074 0.00023 -0.00017 0.00187 0.00171 -3.14074 D53 1.10733 -0.00317 -0.00045 -0.00695 -0.00742 1.09992 D54 3.03871 0.00053 0.00016 0.00466 0.00481 3.04352 D55 -1.09565 -0.00170 -0.00045 -0.00057 -0.00103 -1.09668 D56 0.96595 0.00180 0.00035 0.00521 0.00558 0.97153 D57 3.11237 0.00100 0.00022 0.00233 0.00253 3.11490 D58 -1.06008 -0.00283 -0.00071 -0.00224 -0.00293 -1.06302 D59 1.01348 0.00214 0.00058 0.00051 0.00110 1.01458 D60 -3.12727 -0.00014 -0.00003 -0.00021 -0.00024 -3.12751 D61 1.03513 -0.01028 -0.00200 -0.00811 -0.00996 1.02518 D62 -1.00897 0.01013 0.00197 0.00769 0.00951 -0.99946 D63 -2.82376 0.01084 0.00212 0.00544 0.00747 -2.81628 D64 1.33576 0.00440 0.00098 0.00003 0.00106 1.33682 D65 -0.79154 -0.02016 -0.00418 -0.01388 -0.01802 -0.80956 D66 2.82929 -0.01054 -0.00207 -0.00540 -0.00737 2.82192 D67 -1.33057 -0.00438 -0.00097 -0.00010 -0.00113 -1.33170 D68 0.79882 0.01972 0.00409 0.01367 0.01772 0.81654 Item Value Threshold Converged? Maximum Force 0.101828 0.000450 NO RMS Force 0.018609 0.000300 NO Maximum Displacement 0.476933 0.001800 NO RMS Displacement 0.094875 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479353 0.000000 3 C 2.559723 1.550231 0.000000 4 C 3.933584 2.611374 1.553462 0.000000 5 C 5.131605 3.987587 2.596065 1.546811 0.000000 6 C 6.443698 5.159519 3.954866 2.551731 1.540558 7 O 1.280450 2.348398 3.721243 4.949832 6.268169 8 O 1.226967 2.388891 2.847865 4.370824 5.281344 9 O 2.361780 1.433495 2.443281 3.114939 4.560905 10 O 3.062288 2.447655 1.427100 2.449536 3.033237 11 O 4.508580 3.082072 2.466106 1.429568 2.432258 12 O 5.230870 4.352104 2.969904 2.427784 1.427072 13 O 7.539576 6.350706 5.010098 3.773566 2.416237 14 P 8.984787 7.740896 6.465400 5.134727 3.891571 15 O 9.937546 8.794876 7.409803 6.231108 4.821788 16 O 9.285776 8.017991 6.895711 5.489968 4.456945 17 O 9.357307 8.022053 6.848178 5.447372 4.433845 18 H 2.088575 1.099292 2.159659 2.742712 4.166632 19 H 2.708085 2.147586 1.093562 2.144953 2.746185 20 H 4.099192 2.773812 2.158652 1.095442 2.154098 21 H 5.347600 4.314911 2.832241 2.170867 1.097139 22 H 6.531609 5.227785 4.218610 2.766149 2.153961 23 H 6.649454 5.277501 4.207398 2.751111 2.155860 24 H 1.892679 3.194055 4.448935 5.768929 7.015727 25 H 2.530760 1.949071 3.269440 3.908172 5.410969 26 H 3.378276 2.601451 1.937819 2.616500 3.364297 27 H 4.707476 3.414920 2.639314 1.944510 2.581970 28 H 6.100250 5.268353 3.823468 3.259307 1.940307 29 H 10.082641 8.780340 7.717896 6.269976 5.317290 30 H 10.154597 8.786995 7.675412 6.233381 5.298844 6 7 8 9 10 6 C 0.000000 7 O 7.487206 0.000000 8 O 6.727490 2.170383 0.000000 9 O 5.543968 2.768206 3.358911 0.000000 10 O 4.438526 4.230172 3.040570 2.831269 0.000000 11 O 2.884898 5.344221 5.139988 2.895440 2.918096 12 O 2.432285 6.410428 5.158271 5.279045 3.557482 13 O 1.378617 8.654115 7.664879 6.794183 5.299090 14 P 2.591339 10.061181 9.159248 8.096741 6.760767 15 O 3.789158 11.081809 9.961903 9.226525 7.557993 16 O 3.068632 10.278719 9.552373 8.456642 7.467836 17 O 3.060037 10.369779 9.650455 8.110787 7.021789 18 H 5.146542 2.621152 3.062270 2.055891 3.371347 19 H 4.184506 3.930880 2.647091 3.358562 2.029489 20 H 2.769222 4.974195 4.665050 3.419863 3.371643 21 H 2.159103 6.534099 5.364883 4.739427 2.713025 22 H 1.097216 7.486551 6.911158 5.701838 4.997756 23 H 1.096202 7.620965 7.052188 5.372025 4.550550 24 H 8.294481 0.927743 2.326572 3.624169 4.830749 25 H 6.320536 2.458003 3.681226 0.975443 3.760682 26 H 4.569149 4.377691 3.602467 2.454481 0.976024 27 H 3.157060 5.604538 5.204638 3.088889 2.573798 28 H 2.587063 7.309729 5.922470 6.146888 4.178053 29 H 3.872180 11.035811 10.400216 9.154968 8.304882 30 H 3.867594 11.128013 10.497252 8.821769 7.885607 11 12 13 14 15 11 O 0.000000 12 O 3.672850 0.000000 13 O 4.158042 2.856314 0.000000 14 P 5.319319 4.291768 1.513814 0.000000 15 O 6.528113 4.973981 2.460177 1.462581 0.000000 16 O 5.760491 4.667180 2.432084 1.515010 2.461728 17 O 5.223796 5.219682 2.434351 1.515511 2.459564 18 H 3.287234 4.429117 6.397355 7.711015 8.841388 19 H 3.373946 2.552040 5.079007 6.563312 7.387004 20 H 2.024236 2.668662 4.048364 5.288617 6.471001 21 H 2.727077 2.050718 2.659676 4.111230 4.847416 22 H 3.205449 2.684153 2.041085 2.912051 4.199606 23 H 2.501075 3.364161 2.030578 2.881216 4.169461 24 H 6.217450 7.057698 9.416789 10.849689 11.819616 25 H 3.660567 6.070544 7.614400 8.878952 10.058008 26 H 2.565989 4.188710 5.507878 6.889572 7.768819 27 H 0.975721 3.895054 4.242835 5.423332 6.512662 28 H 4.361249 0.975725 2.501152 3.855001 4.289832 29 H 6.426721 5.577768 3.287801 2.143037 2.892529 30 H 5.926513 6.073651 3.290852 2.144367 2.889043 16 17 18 19 20 16 O 0.000000 17 O 2.459209 0.000000 18 H 7.778373 8.045723 0.000000 19 H 6.924474 7.172485 2.527866 0.000000 20 H 5.334174 5.692681 2.453562 2.490641 0.000000 21 H 4.991154 4.510222 4.738950 3.069654 3.059940 22 H 2.809732 3.495443 4.981905 4.365527 2.530942 23 H 3.471487 2.765630 5.322170 4.686546 3.082824 24 H 11.085056 11.201657 3.490102 4.532084 5.816022 25 H 9.134907 8.873099 2.227029 4.070402 4.010424 26 H 7.634526 6.939053 3.543401 2.823444 3.573249 27 H 6.100807 5.231655 3.882743 3.585459 2.823449 28 H 4.373802 4.928982 5.397255 3.397579 3.567658 29 H 0.925528 2.688368 8.496084 7.786913 6.065323 30 H 2.691815 0.925584 8.757781 8.022118 6.402888 21 22 23 24 25 21 H 0.000000 22 H 3.055404 0.000000 23 H 2.490232 1.774681 0.000000 24 H 7.233454 8.311231 8.467515 0.000000 25 H 5.670993 6.363777 6.134371 3.305090 0.000000 26 H 2.994094 5.164859 4.444199 5.036024 3.408632 27 H 2.459192 3.749641 2.681667 6.425283 3.954904 28 H 2.239275 2.984427 3.570279 7.925845 6.974612 29 H 5.844577 3.556206 4.119219 11.860328 9.797165 30 H 5.417990 4.151202 3.514010 11.977883 9.543269 26 27 28 29 30 26 H 0.000000 27 H 2.046378 0.000000 28 H 4.801530 4.459598 0.000000 29 H 8.419741 6.785414 5.298913 0.000000 30 H 7.761070 5.973846 5.790828 2.594310 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.739773 -0.412133 0.301108 2 6 0 -3.484550 0.358410 0.439546 3 6 0 -2.224719 -0.313181 -0.164613 4 6 0 -0.880096 0.345081 0.250023 5 6 0 0.367396 -0.452511 -0.197450 6 6 0 1.669727 0.247565 0.235153 7 8 0 -5.796613 0.128630 0.780916 8 8 0 -4.805998 -1.514227 -0.234103 9 8 0 -3.680095 1.649305 -0.152283 10 8 0 -2.328370 -0.383625 -1.586200 11 8 0 -0.785941 1.688678 -0.229087 12 8 0 0.312268 -1.767113 0.355105 13 8 0 2.783610 -0.443510 -0.191772 14 15 0 4.233241 -0.056613 0.009510 15 8 0 5.137332 -1.030147 -0.602041 16 8 0 4.456278 0.046368 1.504469 17 8 0 4.411692 1.319937 -0.598800 18 1 0 -3.308563 0.504875 1.514730 19 1 0 -2.199634 -1.345118 0.196433 20 1 0 -0.862635 0.415855 1.343037 21 1 0 0.363696 -0.544765 -1.290697 22 1 0 1.666993 0.335566 1.328831 23 1 0 1.677657 1.259454 -0.186362 24 1 0 -6.591701 -0.339704 0.684970 25 1 0 -4.374433 2.091134 0.371330 26 1 0 -2.359717 0.540358 -1.899084 27 1 0 -0.775507 1.632890 -1.203156 28 1 0 1.066369 -2.254483 -0.026788 29 1 0 5.181047 0.509465 1.846307 30 1 0 5.136595 1.849916 -0.374426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3252410 0.1350575 0.1304754 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.9456178249 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.02785374 A.U. after 13 cycles Convg = 0.5351D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.092307626 RMS 0.016746275 Step number 3 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00407 0.01242 Eigenvalues --- 0.01307 0.01318 0.01321 0.01388 0.02005 Eigenvalues --- 0.02477 0.03822 0.03991 0.04023 0.04270 Eigenvalues --- 0.04617 0.04652 0.04676 0.04796 0.05057 Eigenvalues --- 0.05283 0.05427 0.05470 0.05480 0.05982 Eigenvalues --- 0.07221 0.07540 0.07575 0.08520 0.11672 Eigenvalues --- 0.12498 0.14009 0.14886 0.15083 0.15335 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16171 0.16606 0.17549 0.17927 0.18777 Eigenvalues --- 0.19826 0.20052 0.20089 0.21077 0.22158 Eigenvalues --- 0.22353 0.22546 0.24738 0.25146 0.25704 Eigenvalues --- 0.26661 0.26987 0.27544 0.27962 0.34195 Eigenvalues --- 0.34207 0.34346 0.34366 0.34372 0.34403 Eigenvalues --- 0.37441 0.41118 0.41232 0.41254 0.41300 Eigenvalues --- 0.51078 0.51281 0.51359 0.51382 0.53158 Eigenvalues --- 0.63824 0.76982 0.77203 0.81810 0.92488 Eigenvalues --- 0.94886 0.96073 0.98723 1.024421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.04857 -1.09564 -0.95293 Cosine: 0.909 > 0.840 Length: 0.692 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.09287588 RMS(Int)= 0.00449472 Iteration 2 RMS(Cart)= 0.00600976 RMS(Int)= 0.00051596 Iteration 3 RMS(Cart)= 0.00002321 RMS(Int)= 0.00051560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79557 0.02501 0.02669 0.01304 0.03974 2.83531 R2 2.41970 0.06533 0.05060 0.00036 0.05096 2.47066 R3 2.31863 -0.00824 0.00185 -0.01569 -0.01383 2.30480 R4 2.92951 -0.01152 -0.01121 -0.02126 -0.03248 2.89704 R5 2.70891 0.00251 0.00435 -0.00494 -0.00060 2.70832 R6 2.07736 0.00396 0.00501 -0.00012 0.00489 2.08225 R7 2.93562 -0.00459 -0.00270 -0.01469 -0.01738 2.91823 R8 2.69683 -0.00250 -0.00106 -0.00538 -0.00644 2.69039 R9 2.06653 -0.00049 -0.00034 -0.00102 -0.00135 2.06518 R10 2.92305 -0.00942 -0.01261 -0.00354 -0.01614 2.90690 R11 2.70149 -0.00062 0.00029 -0.00319 -0.00290 2.69859 R12 2.07009 0.00112 0.00135 0.00023 0.00158 2.07167 R13 2.91123 -0.00750 -0.00901 -0.00750 -0.01651 2.89472 R14 2.69677 -0.00168 -0.00113 -0.00272 -0.00385 2.69292 R15 2.07329 0.00320 0.00356 0.00174 0.00530 2.07859 R16 2.60521 0.03971 0.03649 0.00854 0.04503 2.65024 R17 2.07344 0.00091 0.00149 -0.00185 -0.00037 2.07307 R18 2.07152 -0.00002 0.00055 -0.00294 -0.00239 2.06913 R19 1.75318 0.04735 0.04322 -0.00543 0.03779 1.79097 R20 1.84332 -0.00533 -0.00502 -0.00170 -0.00673 1.83659 R21 1.84442 -0.00372 -0.00391 -0.00014 -0.00405 1.84037 R22 1.84385 -0.00409 -0.00430 -0.00014 -0.00445 1.83940 R23 1.84385 -0.00472 -0.00467 -0.00094 -0.00561 1.83824 R24 2.86069 0.06851 0.05183 0.00320 0.05503 2.91573 R25 2.76388 0.02396 0.02207 -0.00790 0.01417 2.77805 R26 2.86295 0.09231 0.06710 0.00392 0.07102 2.93397 R27 2.86390 0.09188 0.06688 0.00399 0.07087 2.93478 R28 1.74900 0.04492 0.04209 -0.00774 0.03435 1.78335 R29 1.74910 0.04476 0.04197 -0.00774 0.03423 1.78333 A1 2.03228 -0.02753 -0.03601 -0.02136 -0.05737 1.97491 A2 2.15852 0.00568 0.00698 0.02000 0.02698 2.18550 A3 2.09237 0.02185 0.02903 0.00137 0.03040 2.12277 A4 2.01244 -0.00763 -0.01322 -0.01771 -0.03118 1.98126 A5 1.89091 0.00645 0.00398 0.01277 0.01540 1.90630 A6 1.87210 0.00060 -0.00023 0.00943 0.00907 1.88117 A7 1.91780 -0.00394 -0.00218 -0.03481 -0.03716 1.88064 A8 1.88472 0.00294 0.00338 0.01562 0.01938 1.90410 A9 1.88143 0.00223 0.01001 0.01828 0.02829 1.90972 A10 1.99965 -0.00479 -0.00241 -0.02902 -0.03159 1.96805 A11 1.92898 -0.00096 0.00121 -0.01911 -0.01816 1.91082 A12 1.87421 0.00221 -0.00078 0.02620 0.02568 1.89989 A13 1.92801 0.00500 0.00696 0.00081 0.00701 1.93502 A14 1.86699 -0.00033 -0.00514 0.01860 0.01362 1.88061 A15 1.85873 -0.00097 -0.00018 0.00753 0.00738 1.86611 A16 1.98489 -0.01210 -0.01902 -0.01042 -0.02942 1.95547 A17 1.94530 0.00901 0.02007 -0.01351 0.00661 1.95191 A18 1.88335 0.00230 0.00128 0.00719 0.00834 1.89170 A19 1.91193 0.00149 0.00045 0.01320 0.01379 1.92572 A20 1.88505 0.00298 0.00140 0.00334 0.00467 1.88971 A21 1.84692 -0.00326 -0.00363 0.00144 -0.00235 1.84457 A22 1.94574 -0.00003 -0.00290 -0.00065 -0.00362 1.94212 A23 1.90904 -0.00497 -0.00934 -0.01388 -0.02321 1.88583 A24 1.90593 -0.00010 -0.00127 -0.00379 -0.00493 1.90100 A25 1.92042 0.00268 0.00346 -0.00006 0.00314 1.92356 A26 1.89745 -0.00041 0.00134 0.00140 0.00261 1.90006 A27 1.88413 0.00295 0.00924 0.01770 0.02686 1.91099 A28 1.94795 -0.01691 -0.02388 -0.02579 -0.04972 1.89823 A29 1.89046 0.00434 0.00568 0.01022 0.01516 1.90562 A30 1.89401 0.00466 0.00791 0.01721 0.02496 1.91897 A31 1.92932 0.00371 0.00104 -0.01132 -0.01047 1.91885 A32 1.91538 0.00617 0.00831 -0.00024 0.00846 1.92384 A33 1.88522 -0.00153 0.00194 0.01169 0.01307 1.89829 A34 2.04362 -0.02663 -0.04187 -0.06375 -0.10562 1.93800 A35 1.85811 0.00341 0.00447 0.00654 0.01101 1.86912 A36 1.84932 0.00144 0.00468 -0.00846 -0.00377 1.84555 A37 1.85620 0.00361 0.00807 -0.00346 0.00461 1.86081 A38 1.85327 0.00256 0.00394 0.00441 0.00836 1.86162 A39 2.21984 0.00237 0.00486 -0.01612 -0.01125 2.20858 A40 1.94574 0.00652 0.01050 0.01452 0.02597 1.97172 A41 1.86456 -0.01447 -0.02378 -0.02557 -0.05131 1.81325 A42 1.86662 -0.01551 -0.02519 -0.02665 -0.05374 1.81288 A43 1.94641 0.01148 0.02005 0.02409 0.04402 1.99043 A44 1.94333 0.01217 0.02088 0.02514 0.04593 1.98926 A45 1.89336 -0.00247 -0.00497 -0.01623 -0.02433 1.86903 A46 2.11035 -0.00096 -0.00181 -0.02951 -0.03132 2.07903 A47 2.11181 -0.00114 -0.00206 -0.02988 -0.03195 2.07986 D1 -3.12986 0.00277 0.01215 0.06453 0.07683 -3.05304 D2 -0.97305 -0.00276 0.00295 0.01619 0.01894 -0.95411 D3 1.05360 0.00344 0.01651 0.04899 0.06557 1.11917 D4 0.01539 0.00309 0.01601 0.05771 0.07385 0.08924 D5 2.17220 -0.00244 0.00681 0.00937 0.01596 2.18816 D6 -2.08433 0.00376 0.02036 0.04217 0.06259 -2.02174 D7 3.12224 -0.00012 0.00068 -0.00719 -0.00649 3.11575 D8 -0.02287 -0.00046 -0.00301 -0.00060 -0.00363 -0.02650 D9 -2.92167 0.00334 0.11911 -0.07104 0.04876 -2.87291 D10 1.16991 0.00114 0.11060 -0.03343 0.07737 1.24728 D11 -0.85084 0.00155 0.11062 -0.04716 0.06387 -0.78696 D12 1.21896 0.00352 0.12541 -0.04731 0.07792 1.29689 D13 -0.97264 0.00132 0.11690 -0.00970 0.10653 -0.86611 D14 -2.99339 0.00173 0.11692 -0.02343 0.09304 -2.90035 D15 -0.82887 0.00133 0.11270 -0.05897 0.05399 -0.77487 D16 -3.02047 -0.00087 0.10419 -0.02135 0.08260 -2.93787 D17 1.24197 -0.00046 0.10420 -0.03508 0.06911 1.31107 D18 1.10729 0.00361 -0.00229 0.00349 0.00157 1.10885 D19 -2.96319 -0.00423 -0.01774 -0.03380 -0.05155 -3.01473 D20 -0.91331 -0.00159 -0.00918 -0.02374 -0.03326 -0.94657 D21 2.99985 -0.00149 -0.07397 -0.00769 -0.08162 2.91823 D22 -1.11161 -0.00166 -0.07174 -0.00894 -0.08075 -1.19236 D23 0.90907 0.00072 -0.06458 -0.01036 -0.07490 0.83417 D24 -1.09122 -0.00240 -0.06847 -0.05567 -0.12414 -1.21537 D25 1.08050 -0.00258 -0.06624 -0.05692 -0.12328 0.95723 D26 3.10119 -0.00019 -0.05908 -0.05834 -0.11742 2.98376 D27 0.92495 -0.00116 -0.06794 -0.03593 -0.10378 0.82116 D28 3.09668 -0.00133 -0.06571 -0.03718 -0.10292 2.99376 D29 -1.16583 0.00105 -0.05855 -0.03859 -0.09706 -1.26289 D30 1.10095 -0.00526 -0.02942 -0.17432 -0.20380 0.89715 D31 -1.13050 -0.00207 -0.03246 -0.12225 -0.15460 -1.28510 D32 3.13134 -0.00368 -0.02982 -0.14885 -0.17870 2.95264 D33 3.13803 0.00200 0.00730 -0.02008 -0.01288 3.12515 D34 -1.01732 0.00197 0.00329 -0.03006 -0.02675 -1.04408 D35 1.04107 0.00259 0.00830 -0.01893 -0.01064 1.03044 D36 0.94844 -0.00207 -0.00548 -0.00484 -0.01037 0.93808 D37 3.07627 -0.00209 -0.00948 -0.01482 -0.02424 3.05204 D38 -1.14851 -0.00147 -0.00448 -0.00369 -0.00812 -1.15664 D39 -1.05534 -0.00061 -0.00218 -0.01524 -0.01747 -1.07281 D40 1.07249 -0.00064 -0.00618 -0.02522 -0.03135 1.04114 D41 3.13089 -0.00001 -0.00118 -0.01409 -0.01523 3.11566 D42 -1.12579 0.00416 0.00587 0.00013 0.00595 -1.11984 D43 1.08639 -0.00384 -0.00374 -0.01343 -0.01714 1.06925 D44 3.11448 -0.00136 -0.00383 -0.00229 -0.00610 3.10837 D45 -3.11484 -0.00248 -0.00667 -0.01150 -0.01809 -3.13293 D46 1.04050 0.00074 0.00354 0.01219 0.01586 1.05637 D47 -1.00203 -0.00234 -0.00599 -0.01659 -0.02288 -1.02491 D48 1.04710 0.00199 0.00474 0.00655 0.01142 1.05853 D49 -1.08074 0.00521 0.01495 0.03024 0.04538 -1.03536 D50 -3.12327 0.00213 0.00542 0.00146 0.00663 -3.11664 D51 -1.01289 -0.00289 -0.00917 -0.01569 -0.02476 -1.03766 D52 -3.14074 0.00032 0.00104 0.00799 0.00919 -3.13155 D53 1.09992 -0.00276 -0.00850 -0.02079 -0.02956 1.07036 D54 3.04352 0.00037 0.00506 0.01856 0.02349 3.06700 D55 -1.09668 -0.00120 -0.00249 0.00855 0.00596 -1.09072 D56 0.97153 0.00158 0.00642 0.02067 0.02733 0.99885 D57 3.11490 0.00089 0.00314 0.00764 0.01046 3.12536 D58 -1.06302 -0.00241 -0.00515 -0.00440 -0.00915 -1.07217 D59 1.01458 0.00187 0.00297 0.00288 0.00577 1.02035 D60 -3.12751 -0.00011 -0.00033 0.00002 -0.00030 -3.12782 D61 1.02518 -0.00873 -0.01607 -0.02171 -0.03581 0.98937 D62 -0.99946 0.00869 0.01557 0.02237 0.03596 -0.96351 D63 -2.81628 0.00901 0.01415 0.00819 0.02103 -2.79525 D64 1.33682 0.00351 0.00428 -0.00751 -0.00271 1.33411 D65 -0.80956 -0.01761 -0.03098 -0.04376 -0.07394 -0.88350 D66 2.82192 -0.00876 -0.01388 -0.00828 -0.02077 2.80115 D67 -1.33170 -0.00348 -0.00431 0.00741 0.00254 -1.32916 D68 0.81654 0.01720 0.03041 0.04302 0.07260 0.88914 Item Value Threshold Converged? Maximum Force 0.092308 0.000450 NO RMS Force 0.016746 0.000300 NO Maximum Displacement 0.513618 0.001800 NO RMS Displacement 0.093833 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500381 0.000000 3 C 2.537137 1.533045 0.000000 4 C 3.891872 2.562586 1.544263 0.000000 5 C 5.046657 3.915599 2.556143 1.538268 0.000000 6 C 6.364379 5.088590 3.914134 2.534316 1.531820 7 O 1.307417 2.345874 3.699240 4.900387 6.190715 8 O 1.219646 2.418552 2.847072 4.342196 5.200214 9 O 2.391886 1.433179 2.396685 3.071055 4.510705 10 O 3.051933 2.415150 1.423692 2.444991 3.064711 11 O 4.525360 3.080918 2.462630 1.428032 2.435639 12 O 5.069578 4.222573 2.912881 2.399044 1.425032 13 O 7.421302 6.261531 4.942338 3.752577 2.386457 14 P 8.909820 7.696239 6.436615 5.150774 3.892733 15 O 9.853878 8.753043 7.388534 6.262715 4.847644 16 O 9.136022 7.893379 6.812860 5.435824 4.403662 17 O 9.273319 7.950201 6.774787 5.407327 4.385147 18 H 2.115451 1.101881 2.160948 2.682953 4.073941 19 H 2.669868 2.151150 1.092846 2.146656 2.668250 20 H 4.029829 2.696460 2.157441 1.096280 2.150717 21 H 5.272766 4.256075 2.778827 2.161797 1.099944 22 H 6.464713 5.169066 4.207571 2.769743 2.157384 23 H 6.636860 5.264553 4.199876 2.766087 2.165605 24 H 1.870090 3.183112 4.400976 5.705103 6.910122 25 H 2.567792 1.953800 3.235013 3.871688 5.365211 26 H 3.250088 2.472577 1.930719 2.684601 3.537125 27 H 4.752413 3.441183 2.638434 1.944660 2.584323 28 H 5.936496 5.146113 3.767687 3.237422 1.942149 29 H 9.954136 8.672550 7.650444 6.226449 5.276147 30 H 10.088300 8.729048 7.616829 6.202667 5.261599 6 7 8 9 10 6 C 0.000000 7 O 7.411291 0.000000 8 O 6.644485 2.206622 0.000000 9 O 5.504117 2.752568 3.397691 0.000000 10 O 4.437652 4.187356 3.118189 2.695980 0.000000 11 O 2.877496 5.336462 5.169118 2.898734 2.857593 12 O 2.426009 6.266190 4.997951 5.178569 3.630021 13 O 1.402447 8.551564 7.527008 6.752771 5.293796 14 P 2.631416 10.003563 9.055784 8.109348 6.782016 15 O 3.855375 11.019094 9.846666 9.244268 7.609804 16 O 3.040116 10.138557 9.379576 8.388174 7.439858 17 O 3.027872 10.295752 9.548030 8.090127 6.968504 18 H 5.050388 2.640492 3.075393 2.078031 3.351421 19 H 4.122059 3.932059 2.588866 3.327382 2.031463 20 H 2.764894 4.895133 4.602978 3.358453 3.366301 21 H 2.155451 6.467583 5.297919 4.696496 2.737753 22 H 1.097021 7.421245 6.835731 5.675547 5.015804 23 H 1.094937 7.606723 7.035048 5.390264 4.543945 24 H 8.197008 0.947738 2.292526 3.619856 4.768800 25 H 6.288055 2.438892 3.717357 0.971883 3.627881 26 H 4.720652 4.174865 3.580936 2.198932 0.973881 27 H 3.137774 5.626146 5.268611 3.117240 2.516215 28 H 2.585460 7.164895 5.752710 6.061725 4.269156 29 H 3.849049 10.914426 10.248927 9.102219 8.282574 30 H 3.841095 11.069795 10.412240 8.817532 7.842767 11 12 13 14 15 11 O 0.000000 12 O 3.657005 0.000000 13 O 4.171600 2.817357 0.000000 14 P 5.372722 4.274501 1.542937 0.000000 15 O 6.599143 4.985932 2.512415 1.470081 0.000000 16 O 5.734471 4.595041 2.437512 1.552590 2.536041 17 O 5.210972 5.173941 2.437498 1.553016 2.535442 18 H 3.275655 4.267083 6.284699 7.641056 8.771111 19 H 3.372112 2.456152 4.954902 6.477918 7.292483 20 H 2.021792 2.625463 4.043402 5.321543 6.514067 21 H 2.733504 2.070415 2.628792 4.108413 4.873135 22 H 3.210937 2.671036 2.054214 2.939747 4.245577 23 H 2.527984 3.368775 2.056120 2.923758 4.231774 24 H 6.207809 6.874899 9.279003 10.757625 11.712580 25 H 3.665440 5.968686 7.581794 8.903912 10.084594 26 H 2.600530 4.345508 5.689900 7.105971 8.028465 27 H 0.973367 3.893252 4.241581 5.456692 6.569995 28 H 4.360954 0.972755 2.451813 3.817214 4.286931 29 H 6.404899 5.522248 3.304745 2.174201 2.962968 30 H 5.920403 6.036112 3.305719 2.175079 2.960969 16 17 18 19 20 16 O 0.000000 17 O 2.497875 0.000000 18 H 7.619327 7.952384 0.000000 19 H 6.816081 7.052303 2.578462 0.000000 20 H 5.286786 5.673525 2.352568 2.540093 0.000000 21 H 4.951673 4.458388 4.664720 2.944794 3.056713 22 H 2.750554 3.460753 4.894322 4.358437 2.547311 23 H 3.447460 2.719565 5.289168 4.653591 3.113521 24 H 10.917547 11.104809 3.509078 4.486427 5.729099 25 H 9.076364 8.866645 2.272086 4.063776 3.957240 26 H 7.760737 7.089724 3.431597 2.814407 3.586364 27 H 6.065254 5.194542 3.894264 3.559686 2.821855 28 H 4.289732 4.885856 5.236210 3.276863 3.526199 29 H 0.943708 2.724374 8.353693 7.700514 6.029153 30 H 2.727099 0.943699 8.675389 7.921812 6.389451 21 22 23 24 25 21 H 0.000000 22 H 3.060552 0.000000 23 H 2.495404 1.781879 0.000000 24 H 7.133706 8.228649 8.438633 0.000000 25 H 5.629871 6.346610 6.161688 3.314095 0.000000 26 H 3.219603 5.292881 4.608012 4.823858 3.133362 27 H 2.465836 3.742704 2.682625 6.441055 3.978674 28 H 2.277398 2.958199 3.578416 7.735213 6.885039 29 H 5.815406 3.503862 4.091765 11.715609 9.755351 30 H 5.382145 4.113479 3.472530 11.900701 9.553835 26 27 28 29 30 26 H 0.000000 27 H 2.156403 0.000000 28 H 5.009474 4.476984 0.000000 29 H 8.548679 6.752302 5.233163 0.000000 30 H 7.916273 5.945487 5.755343 2.617853 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.662283 -0.541026 0.285424 2 6 0 -3.437383 0.305695 0.469339 3 6 0 -2.198094 -0.248390 -0.242967 4 6 0 -0.885894 0.399356 0.250293 5 6 0 0.355037 -0.371864 -0.230933 6 6 0 1.646404 0.298267 0.248410 7 8 0 -5.737471 -0.009625 0.805927 8 8 0 -4.693085 -1.619217 -0.283868 9 8 0 -3.688859 1.618140 -0.048589 10 8 0 -2.346475 -0.085764 -1.649535 11 8 0 -0.795412 1.772613 -0.130827 12 8 0 0.272749 -1.701193 0.275849 13 8 0 2.740556 -0.438676 -0.227618 14 15 0 4.232713 -0.116278 -0.003599 15 8 0 5.131914 -1.080900 -0.653276 16 8 0 4.374234 -0.060993 1.541539 17 8 0 4.382197 1.337914 -0.527852 18 1 0 -3.232813 0.371338 1.550072 19 1 0 -2.131743 -1.322412 -0.052214 20 1 0 -0.889189 0.395598 1.346562 21 1 0 0.354692 -0.397619 -1.330575 22 1 0 1.656923 0.317459 1.345212 23 1 0 1.693058 1.327474 -0.122323 24 1 0 -6.495789 -0.557186 0.653159 25 1 0 -4.400750 2.005375 0.487896 26 1 0 -2.578264 0.850486 -1.784270 27 1 0 -0.760541 1.789845 -1.103416 28 1 0 1.028283 -2.188549 -0.095508 29 1 0 5.112700 0.389099 1.919254 30 1 0 5.123224 1.852637 -0.251253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886063 0.1371810 0.1324326 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.7281490540 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.06549190 A.U. after 13 cycles Convg = 0.5720D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.054878551 RMS 0.009495402 Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00369 0.01252 Eigenvalues --- 0.01311 0.01321 0.01328 0.01383 0.02005 Eigenvalues --- 0.02477 0.03993 0.04018 0.04361 0.04389 Eigenvalues --- 0.04681 0.04726 0.04855 0.05130 0.05283 Eigenvalues --- 0.05340 0.05406 0.05478 0.05584 0.05876 Eigenvalues --- 0.07145 0.07360 0.07394 0.08338 0.11517 Eigenvalues --- 0.13813 0.14347 0.14968 0.15127 0.15738 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16066 Eigenvalues --- 0.16390 0.16546 0.17177 0.17677 0.18608 Eigenvalues --- 0.19692 0.19886 0.20578 0.21287 0.21830 Eigenvalues --- 0.22137 0.22254 0.24658 0.25084 0.26044 Eigenvalues --- 0.26952 0.27319 0.27740 0.28317 0.34193 Eigenvalues --- 0.34205 0.34346 0.34369 0.34374 0.34425 Eigenvalues --- 0.37344 0.41115 0.41249 0.41262 0.41358 Eigenvalues --- 0.51268 0.51284 0.51357 0.51431 0.53981 Eigenvalues --- 0.66011 0.77009 0.77204 0.81773 0.92514 Eigenvalues --- 0.94888 0.96309 0.98723 1.032501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.816 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.13267 -1.13267 Cosine: 0.816 > 0.500 Length: 1.224 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.14901292 RMS(Int)= 0.00963064 Iteration 2 RMS(Cart)= 0.01442504 RMS(Int)= 0.00049996 Iteration 3 RMS(Cart)= 0.00029154 RMS(Int)= 0.00041485 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00041485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83531 0.01516 0.02843 0.01162 0.04005 2.87536 R2 2.47066 0.04078 0.03646 0.01603 0.05249 2.52315 R3 2.30480 -0.00773 -0.00990 -0.00702 -0.01692 2.28788 R4 2.89704 0.00082 -0.02323 0.02866 0.00542 2.90246 R5 2.70832 -0.00017 -0.00043 -0.00568 -0.00611 2.70221 R6 2.08225 0.00080 0.00350 -0.00482 -0.00132 2.08093 R7 2.91823 0.00149 -0.01244 0.01505 0.00262 2.92085 R8 2.69039 -0.00027 -0.00461 0.00172 -0.00288 2.68750 R9 2.06518 -0.00058 -0.00097 -0.00154 -0.00251 2.06267 R10 2.90690 -0.00272 -0.01155 0.01034 -0.00121 2.90569 R11 2.69859 -0.00198 -0.00208 -0.00623 -0.00830 2.69029 R12 2.07167 0.00036 0.00113 -0.00078 0.00035 2.07202 R13 2.89472 -0.00331 -0.01181 0.00133 -0.01049 2.88423 R14 2.69292 -0.00166 -0.00276 -0.00327 -0.00603 2.68689 R15 2.07859 0.00139 0.00379 -0.00052 0.00327 2.08186 R16 2.65024 0.02403 0.03222 0.01300 0.04522 2.69546 R17 2.07307 0.00003 -0.00026 -0.00200 -0.00227 2.07080 R18 2.06913 -0.00049 -0.00171 -0.00236 -0.00407 2.06506 R19 1.79097 0.02681 0.02703 0.00799 0.03502 1.82598 R20 1.83659 -0.00198 -0.00481 0.00135 -0.00346 1.83313 R21 1.84037 -0.00080 -0.00290 0.00272 -0.00018 1.84019 R22 1.83940 -0.00146 -0.00318 0.00148 -0.00170 1.83770 R23 1.83824 -0.00183 -0.00402 0.00112 -0.00289 1.83535 R24 2.91573 0.03913 0.03937 0.01163 0.05100 2.96673 R25 2.77805 0.00728 0.01014 -0.00579 0.00435 2.78240 R26 2.93397 0.05488 0.05081 0.01791 0.06872 3.00269 R27 2.93478 0.05463 0.05070 0.01789 0.06859 3.00337 R28 1.78335 0.02424 0.02458 0.00514 0.02972 1.81307 R29 1.78333 0.02420 0.02449 0.00519 0.02968 1.81301 A1 1.97491 -0.01228 -0.04104 0.00688 -0.03421 1.94071 A2 2.18550 0.00309 0.01930 0.00331 0.02256 2.20806 A3 2.12277 0.00920 0.02175 -0.01020 0.01150 2.13427 A4 1.98126 -0.00307 -0.02231 0.00749 -0.01503 1.96623 A5 1.90630 0.00101 0.01102 -0.00963 0.00027 1.90657 A6 1.88117 -0.00043 0.00649 -0.01629 -0.00975 1.87142 A7 1.88064 0.00038 -0.02658 0.01531 -0.01151 1.86913 A8 1.90410 0.00158 0.01386 0.01134 0.02549 1.92960 A9 1.90972 0.00063 0.02024 -0.00883 0.01142 1.92114 A10 1.96805 0.00280 -0.02260 0.03427 0.01150 1.97956 A11 1.91082 -0.00030 -0.01299 0.00685 -0.00629 1.90453 A12 1.89989 -0.00103 0.01837 -0.01216 0.00635 1.90623 A13 1.93502 -0.00084 0.00501 -0.01734 -0.01285 1.92217 A14 1.88061 -0.00125 0.00975 -0.00863 0.00115 1.88176 A15 1.86611 0.00049 0.00528 -0.00535 -0.00004 1.86606 A16 1.95547 -0.00546 -0.02105 0.00192 -0.01915 1.93633 A17 1.95191 0.00452 0.00473 -0.00993 -0.00528 1.94663 A18 1.89170 0.00160 0.00597 0.01535 0.02128 1.91298 A19 1.92572 -0.00002 0.00987 -0.00774 0.00197 1.92769 A20 1.88971 0.00077 0.00334 -0.00765 -0.00421 1.88551 A21 1.84457 -0.00120 -0.00168 0.00899 0.00723 1.85180 A22 1.94212 0.00113 -0.00259 0.01287 0.01024 1.95236 A23 1.88583 -0.00246 -0.01661 0.00342 -0.01317 1.87266 A24 1.90100 -0.00022 -0.00353 0.00110 -0.00234 1.89867 A25 1.92356 0.00076 0.00224 -0.00277 -0.00065 1.92291 A26 1.90006 -0.00063 0.00187 -0.00651 -0.00472 1.89534 A27 1.91099 0.00142 0.01922 -0.00830 0.01085 1.92184 A28 1.89823 -0.00715 -0.03557 0.00554 -0.03005 1.86818 A29 1.90562 0.00174 0.01084 0.00102 0.01102 1.91663 A30 1.91897 0.00233 0.01785 0.00332 0.02083 1.93980 A31 1.91885 0.00146 -0.00749 -0.00266 -0.01025 1.90861 A32 1.92384 0.00231 0.00605 -0.01017 -0.00367 1.92017 A33 1.89829 -0.00065 0.00935 0.00300 0.01165 1.90994 A34 1.93800 -0.01087 -0.07556 0.01471 -0.06085 1.87716 A35 1.86912 0.00276 0.00788 0.00990 0.01778 1.88689 A36 1.84555 -0.00052 -0.00270 -0.01418 -0.01687 1.82867 A37 1.86081 -0.00029 0.00330 -0.02087 -0.01757 1.84324 A38 1.86162 0.00100 0.00598 -0.00205 0.00392 1.86555 A39 2.20858 -0.00108 -0.00805 -0.01521 -0.02326 2.18532 A40 1.97172 0.00271 0.01858 -0.00353 0.01572 1.98743 A41 1.81325 -0.00618 -0.03670 0.01152 -0.02677 1.78648 A42 1.81288 -0.00653 -0.03845 0.01262 -0.02738 1.78550 A43 1.99043 0.00469 0.03149 -0.00868 0.02282 2.01325 A44 1.98926 0.00504 0.03286 -0.00828 0.02460 2.01386 A45 1.86903 -0.00175 -0.01741 -0.00015 -0.01982 1.84921 A46 2.07903 -0.00167 -0.02240 -0.01536 -0.03776 2.04127 A47 2.07986 -0.00183 -0.02285 -0.01603 -0.03889 2.04098 D1 -3.05304 0.00108 0.05496 0.03750 0.09255 -2.96049 D2 -0.95411 0.00026 0.01355 0.05512 0.06853 -0.88558 D3 1.11917 0.00133 0.04691 0.02983 0.07674 1.19591 D4 0.08924 0.00160 0.05283 0.05707 0.11002 0.19926 D5 2.18816 0.00078 0.01142 0.07468 0.08600 2.27416 D6 -2.02174 0.00185 0.04478 0.04940 0.09421 -1.92753 D7 3.11575 0.00016 -0.00464 0.01055 0.00584 3.12159 D8 -0.02650 -0.00035 -0.00260 -0.00822 -0.01076 -0.03726 D9 -2.87291 0.00174 0.03488 0.08127 0.11670 -2.75621 D10 1.24728 0.00107 0.05535 0.07436 0.12993 1.37720 D11 -0.78696 0.00124 0.04570 0.08382 0.12993 -0.65704 D12 1.29689 0.00215 0.05575 0.07792 0.13348 1.43036 D13 -0.86611 0.00148 0.07621 0.07101 0.14670 -0.71941 D14 -2.90035 0.00164 0.06656 0.08047 0.14670 -2.75365 D15 -0.77487 0.00031 0.03863 0.07345 0.11219 -0.66269 D16 -2.93787 -0.00036 0.05909 0.06654 0.12541 -2.81246 D17 1.31107 -0.00020 0.04944 0.07600 0.12541 1.43649 D18 1.10885 0.00023 0.00112 -0.06546 -0.06410 1.04475 D19 -3.01473 -0.00266 -0.03688 -0.05252 -0.08938 -3.10412 D20 -0.94657 -0.00021 -0.02380 -0.03505 -0.05909 -1.00566 D21 2.91823 -0.00141 -0.05839 -0.09382 -0.15229 2.76594 D22 -1.19236 -0.00215 -0.05777 -0.11019 -0.16792 -1.36029 D23 0.83417 -0.00008 -0.05358 -0.09551 -0.14901 0.68516 D24 -1.21537 -0.00040 -0.08881 -0.07287 -0.16183 -1.37720 D25 0.95723 -0.00113 -0.08819 -0.08925 -0.17746 0.77977 D26 2.98376 0.00094 -0.08400 -0.07457 -0.15855 2.82521 D27 0.82116 -0.00100 -0.07425 -0.09391 -0.16822 0.65294 D28 2.99376 -0.00174 -0.07363 -0.11028 -0.18385 2.80990 D29 -1.26289 0.00033 -0.06944 -0.09561 -0.16494 -1.42783 D30 0.89715 -0.00135 -0.14580 -0.08751 -0.23331 0.66384 D31 -1.28510 -0.00413 -0.11060 -0.12408 -0.23465 -1.51975 D32 2.95264 -0.00246 -0.12784 -0.10129 -0.22915 2.72349 D33 3.12515 0.00075 -0.00921 -0.04209 -0.05137 3.07378 D34 -1.04408 0.00079 -0.01914 -0.03536 -0.05453 -1.09861 D35 1.03044 0.00097 -0.00761 -0.04272 -0.05035 0.98009 D36 0.93808 -0.00110 -0.00742 -0.02465 -0.03208 0.90600 D37 3.05204 -0.00106 -0.01734 -0.01791 -0.03524 3.01680 D38 -1.15664 -0.00088 -0.00581 -0.02528 -0.03105 -1.18769 D39 -1.07281 -0.00009 -0.01250 -0.02689 -0.03939 -1.11221 D40 1.04114 -0.00005 -0.02243 -0.02016 -0.04256 0.99859 D41 3.11566 0.00012 -0.01090 -0.02753 -0.03837 3.07729 D42 -1.11984 0.00289 0.00425 0.07147 0.07573 -1.04412 D43 1.06925 -0.00092 -0.01226 0.06078 0.04848 1.11773 D44 3.10837 -0.00069 -0.00437 0.05289 0.04856 -3.12625 D45 -3.13293 -0.00111 -0.01294 -0.02857 -0.04142 3.10884 D46 1.05637 0.00036 0.01135 -0.02927 -0.01770 1.03867 D47 -1.02491 -0.00131 -0.01637 -0.03556 -0.05228 -1.07720 D48 1.05853 0.00074 0.00817 -0.03937 -0.03108 1.02745 D49 -1.03536 0.00221 0.03246 -0.04007 -0.00736 -1.04272 D50 -3.11664 0.00054 0.00474 -0.04636 -0.04194 3.12460 D51 -1.03766 -0.00108 -0.01771 -0.02344 -0.04105 -1.07870 D52 -3.13155 0.00039 0.00657 -0.02414 -0.01733 3.13431 D53 1.07036 -0.00128 -0.02114 -0.03043 -0.05191 1.01844 D54 3.06700 -0.00004 0.01680 0.02033 0.03700 3.10400 D55 -1.09072 0.00025 0.00426 0.03662 0.04083 -1.04989 D56 0.99885 0.00085 0.01955 0.02169 0.04142 1.04027 D57 3.12536 0.00045 0.00748 0.00033 0.00756 3.13292 D58 -1.07217 -0.00091 -0.00655 0.00337 -0.00272 -1.07489 D59 1.02035 0.00067 0.00413 -0.00100 0.00292 1.02327 D60 -3.12782 -0.00019 -0.00022 -0.00258 -0.00280 -3.13061 D61 0.98937 -0.00337 -0.02562 0.00237 -0.02176 0.96761 D62 -0.96351 0.00319 0.02572 -0.00630 0.01793 -0.94558 D63 -2.79525 0.00220 0.01505 -0.03441 -0.02049 -2.81574 D64 1.33411 0.00037 -0.00194 -0.03293 -0.03455 1.29956 D65 -0.88350 -0.00825 -0.05290 -0.01568 -0.06776 -0.95126 D66 2.80115 -0.00214 -0.01486 0.03366 0.01998 2.82113 D67 -1.32916 -0.00034 0.00182 0.03317 0.03464 -1.29452 D68 0.88914 0.00807 0.05194 0.01570 0.06680 0.95595 Item Value Threshold Converged? Maximum Force 0.054879 0.000450 NO RMS Force 0.009495 0.000300 NO Maximum Displacement 0.675137 0.001800 NO RMS Displacement 0.151775 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521575 0.000000 3 C 2.544541 1.535915 0.000000 4 C 3.893839 2.575897 1.545647 0.000000 5 C 4.972873 3.890399 2.540146 1.537626 0.000000 6 C 6.322521 5.093790 3.903559 2.538028 1.526270 7 O 1.335193 2.359429 3.710639 4.923740 6.151272 8 O 1.210695 2.444002 2.877708 4.328478 5.090987 9 O 2.407026 1.429948 2.386398 3.153548 4.592945 10 O 3.122248 2.410944 1.422166 2.434077 3.128622 11 O 4.637790 3.183608 2.455834 1.423638 2.433222 12 O 4.893319 4.121314 2.908321 2.384505 1.421842 13 O 7.315571 6.235449 4.914353 3.757769 2.374846 14 P 8.841001 7.707290 6.437057 5.179440 3.903837 15 O 9.758011 8.756329 7.401045 6.306937 4.882941 16 O 9.021539 7.844845 6.784789 5.409950 4.381358 17 O 9.251980 7.985843 6.748402 5.414441 4.368413 18 H 2.126051 1.101182 2.181617 2.684232 4.024542 19 H 2.626626 2.157354 1.091520 2.147758 2.583148 20 H 4.002904 2.677608 2.174528 1.096464 2.147154 21 H 5.200008 4.237497 2.733490 2.160783 1.101674 22 H 6.434925 5.176805 4.224843 2.776475 2.159684 23 H 6.691059 5.354712 4.215592 2.812830 2.174128 24 H 1.869388 3.195750 4.401736 5.713543 6.836828 25 H 2.563083 1.961669 3.236626 3.976523 5.456913 26 H 3.180448 2.358965 1.917598 2.775635 3.758249 27 H 4.834670 3.512630 2.581672 1.928087 2.590593 28 H 5.753361 5.052172 3.765654 3.227417 1.940937 29 H 9.880603 8.660592 7.646266 6.224169 5.271620 30 H 10.101151 8.795368 7.614370 6.230183 5.261768 6 7 8 9 10 6 C 0.000000 7 O 7.412756 0.000000 8 O 6.548893 2.230552 0.000000 9 O 5.631971 2.715353 3.439472 0.000000 10 O 4.449721 4.206061 3.311745 2.603317 0.000000 11 O 2.869133 5.475006 5.258148 3.110525 2.750208 12 O 2.418264 6.120006 4.783637 5.169805 3.772238 13 O 1.426376 8.494791 7.348171 6.877175 5.342172 14 P 2.661102 9.988514 8.904233 8.281172 6.841700 15 O 3.903645 10.972867 9.663560 9.418028 7.725600 16 O 3.030031 10.068519 9.193069 8.474546 7.456935 17 O 3.018154 10.336698 9.447298 8.292871 6.946409 18 H 5.038459 2.669778 3.059847 2.082845 3.345965 19 H 4.068696 3.932442 2.518989 3.301539 2.029139 20 H 2.786716 4.890901 4.552345 3.391682 3.353498 21 H 2.148378 6.429837 5.192359 4.799367 2.802476 22 H 1.095822 7.431061 6.754014 5.780959 5.033960 23 H 1.092782 7.713734 7.028125 5.618369 4.523256 24 H 8.164245 0.966269 2.275859 3.604695 4.805972 25 H 6.448082 2.365729 3.721940 0.970051 3.533722 26 H 4.921608 4.017759 3.645574 1.995419 0.973787 27 H 3.144616 5.732639 5.338544 3.312946 2.356299 28 H 2.562315 7.011189 5.521940 6.075393 4.442682 29 H 3.854585 10.889778 10.098513 9.225439 8.303698 30 H 3.846639 11.149568 10.340585 9.054609 7.831798 11 12 13 14 15 11 O 0.000000 12 O 3.640909 0.000000 13 O 4.197026 2.772423 0.000000 14 P 5.418256 4.254294 1.569926 0.000000 15 O 6.668135 4.985160 2.550190 1.472381 0.000000 16 O 5.702798 4.556275 2.461138 1.588955 2.587678 17 O 5.230239 5.143861 2.460448 1.589313 2.588484 18 H 3.369594 4.124624 6.232824 7.625814 8.736991 19 H 3.347576 2.419041 4.838237 6.397674 7.201007 20 H 2.023549 2.585717 4.054173 5.358069 6.552168 21 H 2.745549 2.076688 2.621828 4.125343 4.925058 22 H 3.182965 2.675910 2.066745 2.951909 4.269772 23 H 2.572919 3.369276 2.072642 2.940869 4.262531 24 H 6.342180 6.683212 9.170066 10.688629 11.600390 25 H 3.921517 5.947866 7.727557 9.108131 10.276466 26 H 2.676532 4.542945 5.952485 7.393004 8.376206 27 H 0.972468 3.889776 4.290975 5.530737 6.676832 28 H 4.352686 0.971224 2.375264 3.762730 4.259880 29 H 6.392159 5.503895 3.337222 2.197141 2.989538 30 H 5.960144 6.018481 3.337201 2.197267 2.988371 16 17 18 19 20 16 O 0.000000 17 O 2.537476 0.000000 18 H 7.539496 7.976423 0.000000 19 H 6.768177 6.941741 2.654782 0.000000 20 H 5.262785 5.705897 2.321665 2.625320 0.000000 21 H 4.946328 4.437782 4.625214 2.760188 3.053874 22 H 2.708448 3.441815 4.885671 4.389947 2.576482 23 H 3.429032 2.683936 5.376601 4.609211 3.194714 24 H 10.802092 11.103614 3.533508 4.451059 5.712112 25 H 9.197052 9.123805 2.312620 4.054346 4.024964 26 H 7.945438 7.336510 3.318709 2.779741 3.597347 27 H 6.068065 5.235200 3.955872 3.446990 2.813852 28 H 4.228432 4.832695 5.092926 3.209747 3.484812 29 H 0.959434 2.757488 8.316339 7.681513 6.036721 30 H 2.759164 0.959404 8.731538 7.841928 6.443452 21 22 23 24 25 21 H 0.000000 22 H 3.060088 0.000000 23 H 2.484552 1.786548 0.000000 24 H 7.058460 8.209490 8.516742 0.000000 25 H 5.735008 6.490760 6.441683 3.268308 0.000000 26 H 3.515881 5.438803 4.829137 4.693212 2.908047 27 H 2.487732 3.730144 2.726442 6.542881 4.206911 28 H 2.301980 2.936411 3.555407 7.526423 6.881130 29 H 5.821050 3.485739 4.084468 11.647376 9.922760 30 H 5.379415 4.105144 3.459607 11.939952 9.854678 26 27 28 29 30 26 H 0.000000 27 H 2.285830 0.000000 28 H 5.268458 4.493356 0.000000 29 H 8.742395 6.770098 5.187336 0.000000 30 H 8.172746 6.006917 5.709462 2.635644 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.580983 -0.732067 0.216069 2 6 0 -3.437914 0.231674 0.498537 3 6 0 -2.187353 -0.071721 -0.339962 4 6 0 -0.885328 0.493074 0.272216 5 6 0 0.345191 -0.254319 -0.267708 6 6 0 1.648466 0.348260 0.249856 7 8 0 -5.715130 -0.315576 0.784388 8 8 0 -4.515182 -1.761823 -0.417219 9 8 0 -3.850805 1.561105 0.171606 10 8 0 -2.372301 0.439493 -1.654119 11 8 0 -0.760831 1.891539 0.036551 12 8 0 0.232545 -1.609473 0.147628 13 8 0 2.712442 -0.443994 -0.274395 14 15 0 4.240450 -0.192174 -0.016627 15 8 0 5.125415 -1.155558 -0.692374 16 8 0 4.321898 -0.190665 1.570239 17 8 0 4.414212 1.322839 -0.464354 18 1 0 -3.209418 0.160442 1.573394 19 1 0 -2.070927 -1.152998 -0.433239 20 1 0 -0.906876 0.368998 1.361425 21 1 0 0.342628 -0.193756 -1.367714 22 1 0 1.668755 0.304940 1.344633 23 1 0 1.759407 1.385713 -0.075037 24 1 0 -6.405629 -0.952378 0.557741 25 1 0 -4.620928 1.780878 0.718970 26 1 0 -2.844561 1.281818 -1.528738 27 1 0 -0.756747 1.994615 -0.930430 28 1 0 0.994061 -2.083090 -0.225276 29 1 0 5.097506 0.212674 1.965539 30 1 0 5.195406 1.782258 -0.149512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265391 0.1378734 0.1325691 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1490.4450866177 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.08296345 A.U. after 13 cycles Convg = 0.5861D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025411043 RMS 0.004147439 Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00230 0.00232 0.00411 0.01111 Eigenvalues --- 0.01315 0.01321 0.01371 0.01387 0.02000 Eigenvalues --- 0.02477 0.03994 0.04136 0.04328 0.04353 Eigenvalues --- 0.04684 0.04757 0.04865 0.05161 0.05250 Eigenvalues --- 0.05290 0.05478 0.05494 0.05688 0.05789 Eigenvalues --- 0.07189 0.07253 0.07503 0.08314 0.11456 Eigenvalues --- 0.13700 0.14039 0.14856 0.14883 0.15958 Eigenvalues --- 0.16000 0.16000 0.16003 0.16031 0.16171 Eigenvalues --- 0.16420 0.16511 0.17217 0.17919 0.18389 Eigenvalues --- 0.19694 0.19780 0.20486 0.21213 0.21664 Eigenvalues --- 0.22008 0.22231 0.24449 0.25152 0.26071 Eigenvalues --- 0.26952 0.27318 0.27755 0.28326 0.34186 Eigenvalues --- 0.34204 0.34346 0.34364 0.34379 0.34425 Eigenvalues --- 0.37302 0.41074 0.41207 0.41270 0.41441 Eigenvalues --- 0.51121 0.51280 0.51354 0.51376 0.52192 Eigenvalues --- 0.64646 0.76982 0.77203 0.81862 0.92528 Eigenvalues --- 0.94862 0.96128 0.98723 1.034061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.647 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.64741 -0.64741 Cosine: 0.976 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.10201342 RMS(Int)= 0.00606055 Iteration 2 RMS(Cart)= 0.00976919 RMS(Int)= 0.00020370 Iteration 3 RMS(Cart)= 0.00009516 RMS(Int)= 0.00018321 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87536 0.00547 0.02593 0.00919 0.03512 2.91048 R2 2.52315 0.01870 0.03398 0.01987 0.05386 2.57701 R3 2.28788 -0.00124 -0.01095 -0.00070 -0.01165 2.27623 R4 2.90246 0.00045 0.00351 0.00332 0.00683 2.90929 R5 2.70221 -0.00046 -0.00395 -0.00170 -0.00565 2.69655 R6 2.08093 0.00010 -0.00086 -0.00039 -0.00125 2.07968 R7 2.92085 0.00088 0.00169 0.00495 0.00664 2.92749 R8 2.68750 0.00254 -0.00187 0.01109 0.00922 2.69673 R9 2.06267 0.00050 -0.00162 0.00310 0.00148 2.06415 R10 2.90569 -0.00127 -0.00079 -0.00409 -0.00488 2.90082 R11 2.69029 -0.00112 -0.00538 -0.00248 -0.00786 2.68243 R12 2.07202 -0.00002 0.00023 -0.00048 -0.00025 2.07176 R13 2.88423 -0.00092 -0.00679 -0.00127 -0.00806 2.87617 R14 2.68689 -0.00004 -0.00390 0.00139 -0.00252 2.68437 R15 2.08186 0.00088 0.00212 0.00264 0.00476 2.08662 R16 2.69546 0.01151 0.02928 0.01863 0.04791 2.74337 R17 2.07080 -0.00006 -0.00147 -0.00061 -0.00208 2.06873 R18 2.06506 -0.00019 -0.00264 -0.00076 -0.00339 2.06167 R19 1.82598 0.00887 0.02267 0.00708 0.02975 1.85573 R20 1.83313 -0.00034 -0.00224 0.00018 -0.00206 1.83107 R21 1.84019 0.00074 -0.00011 0.00271 0.00259 1.84278 R22 1.83770 0.00051 -0.00110 0.00240 0.00130 1.83900 R23 1.83535 -0.00022 -0.00187 0.00040 -0.00147 1.83388 R24 2.96673 0.01549 0.03302 0.01563 0.04864 3.01537 R25 2.78240 0.00112 0.00281 0.00063 0.00344 2.78584 R26 3.00269 0.02541 0.04449 0.02688 0.07137 3.07406 R27 3.00337 0.02527 0.04441 0.02679 0.07119 3.07456 R28 1.81307 0.00856 0.01924 0.00750 0.02674 1.83981 R29 1.81301 0.00858 0.01921 0.00758 0.02680 1.83981 A1 1.94071 -0.00504 -0.02214 -0.01447 -0.03665 1.90406 A2 2.20806 0.00063 0.01461 0.00453 0.01911 2.22717 A3 2.13427 0.00441 0.00744 0.01007 0.01748 2.15175 A4 1.96623 -0.00152 -0.00973 -0.00140 -0.01131 1.95492 A5 1.90657 0.00129 0.00017 0.01795 0.01805 1.92462 A6 1.87142 0.00007 -0.00631 -0.00791 -0.01423 1.85718 A7 1.86913 0.00063 -0.00745 0.01652 0.00901 1.87814 A8 1.92960 -0.00012 0.01651 -0.01814 -0.00179 1.92780 A9 1.92114 -0.00034 0.00740 -0.00688 0.00057 1.92171 A10 1.97956 0.00002 0.00745 -0.00248 0.00500 1.98456 A11 1.90453 0.00270 -0.00407 0.02947 0.02551 1.93004 A12 1.90623 -0.00190 0.00411 -0.02967 -0.02561 1.88062 A13 1.92217 -0.00248 -0.00832 -0.01953 -0.02784 1.89433 A14 1.88176 0.00144 0.00074 0.01438 0.01509 1.89685 A15 1.86606 0.00019 -0.00003 0.00785 0.00803 1.87410 A16 1.93633 -0.00193 -0.01240 -0.00856 -0.02099 1.91533 A17 1.94663 -0.00016 -0.00342 -0.01046 -0.01399 1.93264 A18 1.91298 0.00144 0.01378 0.01498 0.02877 1.94175 A19 1.92769 0.00145 0.00127 0.00938 0.01028 1.93796 A20 1.88551 -0.00030 -0.00272 -0.00437 -0.00686 1.87864 A21 1.85180 -0.00043 0.00468 -0.00021 0.00451 1.85631 A22 1.95236 -0.00063 0.00663 -0.01039 -0.00377 1.94859 A23 1.87266 -0.00074 -0.00853 -0.00318 -0.01168 1.86097 A24 1.89867 0.00019 -0.00151 -0.00134 -0.00283 1.89584 A25 1.92291 0.00086 -0.00042 0.00614 0.00568 1.92859 A26 1.89534 -0.00009 -0.00306 -0.00038 -0.00350 1.89183 A27 1.92184 0.00042 0.00703 0.00937 0.01637 1.93821 A28 1.86818 -0.00293 -0.01945 -0.01148 -0.03090 1.83729 A29 1.91663 0.00100 0.00713 0.00911 0.01571 1.93234 A30 1.93980 0.00073 0.01349 0.00252 0.01560 1.95540 A31 1.90861 0.00059 -0.00663 -0.00086 -0.00738 1.90123 A32 1.92017 0.00093 -0.00238 -0.00198 -0.00411 1.91606 A33 1.90994 -0.00034 0.00754 0.00243 0.00939 1.91933 A34 1.87716 -0.00178 -0.03939 0.00541 -0.03398 1.84318 A35 1.88689 0.00064 0.01151 -0.00157 0.00994 1.89684 A36 1.82867 0.00267 -0.01092 0.03068 0.01975 1.84842 A37 1.84324 -0.00073 -0.01137 -0.00471 -0.01608 1.82717 A38 1.86555 0.00027 0.00254 0.00010 0.00264 1.86819 A39 2.18532 -0.00206 -0.01506 -0.01517 -0.03023 2.15510 A40 1.98743 0.00089 0.01018 0.00171 0.01214 1.99957 A41 1.78648 -0.00235 -0.01733 -0.00813 -0.02603 1.76046 A42 1.78550 -0.00241 -0.01773 -0.00814 -0.02643 1.75908 A43 2.01325 0.00147 0.01478 0.00480 0.01956 2.03281 A44 2.01386 0.00149 0.01593 0.00416 0.02008 2.03394 A45 1.84921 0.00009 -0.01283 0.00307 -0.01062 1.83859 A46 2.04127 -0.00170 -0.02445 -0.01956 -0.04401 1.99726 A47 2.04098 -0.00175 -0.02518 -0.01970 -0.04488 1.99610 D1 -2.96049 0.00028 0.05992 0.05179 0.11179 -2.84869 D2 -0.88558 0.00099 0.04437 0.08362 0.12800 -0.75758 D3 1.19591 0.00133 0.04968 0.08076 0.13031 1.32621 D4 0.19926 0.00027 0.07123 0.04390 0.11524 0.31450 D5 2.27416 0.00097 0.05568 0.07573 0.13145 2.40561 D6 -1.92753 0.00132 0.06099 0.07287 0.13375 -1.79378 D7 3.12159 0.00016 0.00378 0.00347 0.00721 3.12880 D8 -0.03726 0.00014 -0.00697 0.01092 0.00400 -0.03326 D9 -2.75621 0.00012 0.07555 -0.11452 -0.03891 -2.79512 D10 1.37720 0.00131 0.08412 -0.10945 -0.02538 1.35182 D11 -0.65704 0.00063 0.08412 -0.11878 -0.03455 -0.69159 D12 1.43036 -0.00100 0.08641 -0.14682 -0.06040 1.36996 D13 -0.71941 0.00019 0.09498 -0.14175 -0.04687 -0.76628 D14 -2.75365 -0.00048 0.09498 -0.15108 -0.05604 -2.80969 D15 -0.66269 -0.00090 0.07263 -0.13821 -0.06558 -0.72827 D16 -2.81246 0.00029 0.08119 -0.13314 -0.05206 -2.86452 D17 1.43649 -0.00039 0.08119 -0.14247 -0.06122 1.37526 D18 1.04475 -0.00048 -0.04150 -0.10086 -0.14242 0.90233 D19 -3.10412 -0.00118 -0.05787 -0.08204 -0.13981 3.03926 D20 -1.00566 -0.00114 -0.03826 -0.09790 -0.13619 -1.14185 D21 2.76594 -0.00129 -0.09859 0.13264 0.03385 2.79979 D22 -1.36029 -0.00093 -0.10871 0.13100 0.02243 -1.33785 D23 0.68516 -0.00065 -0.09647 0.13382 0.03747 0.72263 D24 -1.37720 0.00038 -0.10477 0.15461 0.04962 -1.32758 D25 0.77977 0.00074 -0.11489 0.15298 0.03820 0.81797 D26 2.82521 0.00102 -0.10265 0.15580 0.05324 2.87845 D27 0.65294 0.00008 -0.10891 0.16161 0.05247 0.70541 D28 2.80990 0.00044 -0.11903 0.15997 0.04105 2.85095 D29 -1.42783 0.00072 -0.10678 0.16279 0.05609 -1.37175 D30 0.66384 -0.00046 -0.15105 0.00381 -0.14740 0.51644 D31 -1.51975 -0.00066 -0.15191 -0.00013 -0.15198 -1.67174 D32 2.72349 -0.00118 -0.14836 -0.01136 -0.15962 2.56386 D33 3.07378 -0.00057 -0.03326 -0.03531 -0.06865 3.00513 D34 -1.09861 -0.00037 -0.03530 -0.03609 -0.07147 -1.17007 D35 0.98009 -0.00018 -0.03259 -0.02747 -0.06013 0.91996 D36 0.90600 -0.00003 -0.02077 -0.02249 -0.04326 0.86274 D37 3.01680 0.00017 -0.02281 -0.02327 -0.04608 2.97072 D38 -1.18769 0.00035 -0.02011 -0.01465 -0.03474 -1.22243 D39 -1.11221 -0.00014 -0.02550 -0.02482 -0.05027 -1.16247 D40 0.99859 0.00006 -0.02755 -0.02560 -0.05308 0.94550 D41 3.07729 0.00025 -0.02484 -0.01698 -0.04175 3.03554 D42 -1.04412 0.00250 0.04903 0.19192 0.24098 -0.80314 D43 1.11773 0.00095 0.03139 0.18021 0.21149 1.32923 D44 -3.12625 0.00111 0.03144 0.17973 0.21124 -2.91501 D45 3.10884 -0.00022 -0.02681 0.02491 -0.00189 3.10695 D46 1.03867 0.00022 -0.01146 0.02759 0.01633 1.05500 D47 -1.07720 -0.00050 -0.03385 0.01677 -0.01734 -1.09454 D48 1.02745 0.00054 -0.02012 0.03153 0.01144 1.03889 D49 -1.04272 0.00099 -0.00477 0.03421 0.02966 -1.01306 D50 3.12460 0.00027 -0.02716 0.02340 -0.00401 3.12060 D51 -1.07870 -0.00044 -0.02657 0.01654 -0.01000 -1.08870 D52 3.13431 0.00000 -0.01122 0.01922 0.00823 -3.14065 D53 1.01844 -0.00072 -0.03361 0.00840 -0.02544 0.99300 D54 3.10400 0.00058 0.02395 0.03619 0.06010 -3.11909 D55 -1.04989 -0.00013 0.02643 0.02516 0.05154 -0.99835 D56 1.04027 0.00056 0.02682 0.03449 0.06141 1.10169 D57 3.13292 -0.00012 0.00489 -0.00797 -0.00314 3.12977 D58 -1.07489 -0.00028 -0.00176 -0.00413 -0.00563 -1.08051 D59 1.02327 0.00025 0.00189 -0.00290 -0.00121 1.02206 D60 -3.13061 -0.00020 -0.00181 -0.00550 -0.00732 -3.13793 D61 0.96761 -0.00090 -0.01409 -0.00678 -0.02028 0.94733 D62 -0.94558 0.00048 0.01161 -0.00502 0.00601 -0.93957 D63 -2.81574 -0.00068 -0.01327 -0.03956 -0.05327 -2.86901 D64 1.29956 -0.00096 -0.02237 -0.03865 -0.06089 1.23867 D65 -0.95126 -0.00413 -0.04387 -0.05040 -0.09395 -1.04522 D66 2.82113 0.00072 0.01294 0.04018 0.05357 2.87470 D67 -1.29452 0.00096 0.02243 0.03888 0.06118 -1.23334 D68 0.95595 0.00412 0.04325 0.05101 0.09394 1.04989 Item Value Threshold Converged? Maximum Force 0.025411 0.000450 NO RMS Force 0.004147 0.000300 NO Maximum Displacement 0.559011 0.001800 NO RMS Displacement 0.106649 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540158 0.000000 3 C 2.553309 1.539531 0.000000 4 C 3.919972 2.586089 1.549160 0.000000 5 C 4.982296 3.889753 2.522434 1.535046 0.000000 6 C 6.348251 5.103027 3.882973 2.529125 1.522005 7 O 1.363693 2.367671 3.713483 4.949570 6.173604 8 O 1.204529 2.467225 2.914142 4.367560 5.114332 9 O 2.435416 1.426955 2.394906 3.133904 4.566183 10 O 3.138622 2.439546 1.427047 2.417023 3.055100 11 O 4.628707 3.165086 2.443708 1.419480 2.436324 12 O 4.943206 4.139105 2.916380 2.371079 1.420510 13 O 7.322161 6.237247 4.882521 3.754293 2.363847 14 P 8.879889 7.735263 6.426820 5.191365 3.911937 15 O 9.806564 8.797019 7.409892 6.337856 4.915073 16 O 9.075149 7.860311 6.758504 5.376872 4.356531 17 O 9.221024 7.954146 6.682235 5.385756 4.342640 18 H 2.130929 1.100521 2.183004 2.716463 4.048152 19 H 2.614208 2.142128 1.092301 2.162643 2.593474 20 H 4.081059 2.729925 2.198447 1.096330 2.139669 21 H 5.143899 4.195001 2.680445 2.158285 1.104192 22 H 6.532783 5.240783 4.247540 2.787638 2.166478 23 H 6.703442 5.363812 4.195004 2.823695 2.180081 24 H 1.882695 3.210892 4.410403 5.746937 6.863605 25 H 2.538348 1.964891 3.244848 4.008185 5.470255 26 H 3.112600 2.367219 1.936543 2.845454 3.772354 27 H 4.626047 3.309106 2.448605 1.913769 2.685131 28 H 5.807234 5.074006 3.781117 3.217181 1.941005 29 H 9.968986 8.711775 7.648328 6.222990 5.270532 30 H 10.108822 8.801854 7.579952 6.232946 5.259818 6 7 8 9 10 6 C 0.000000 7 O 7.453579 0.000000 8 O 6.582327 2.261315 0.000000 9 O 5.587317 2.664541 3.502375 0.000000 10 O 4.344668 4.182694 3.381262 2.670523 0.000000 11 O 2.847814 5.431205 5.276428 3.053500 2.722794 12 O 2.418399 6.208769 4.843866 5.163910 3.751372 13 O 1.451729 8.527749 7.355262 6.839499 5.216766 14 P 2.685011 10.055659 8.942767 8.255152 6.725754 15 O 3.945524 11.052506 9.714335 9.412951 7.632877 16 O 3.011066 10.164506 9.244671 8.415896 7.338465 17 O 3.005292 10.309620 9.425197 8.197147 6.757177 18 H 5.100600 2.719033 3.026312 2.080150 3.373817 19 H 4.082665 3.943319 2.530072 3.304090 2.039779 20 H 2.795984 4.996963 4.614148 3.399213 3.362382 21 H 2.143913 6.370932 5.161127 4.752578 2.679587 22 H 1.094722 7.561430 6.847142 5.774362 4.977391 23 H 1.090987 7.723454 7.050801 5.572622 4.404844 24 H 8.211784 0.982012 2.289996 3.587034 4.789870 25 H 6.472217 2.245342 3.710210 0.968959 3.561073 26 H 4.921767 3.883198 3.616897 2.068864 0.975158 27 H 3.261847 5.448829 5.199144 3.045715 2.183890 28 H 2.543305 7.104166 5.591946 6.077272 4.429759 29 H 3.860808 11.023671 10.179273 9.198502 8.205164 30 H 3.857770 11.164808 10.351120 8.993210 7.670038 11 12 13 14 15 11 O 0.000000 12 O 3.628997 0.000000 13 O 4.201521 2.758650 0.000000 14 P 5.426159 4.265760 1.595667 0.000000 15 O 6.699021 5.024086 2.583684 1.474204 0.000000 16 O 5.646179 4.537150 2.484168 1.626722 2.637695 17 O 5.190668 5.135524 2.482957 1.626987 2.638847 18 H 3.394682 4.129601 6.283914 7.713857 8.825969 19 H 3.351511 2.459298 4.832823 6.419714 7.242756 20 H 2.023234 2.539504 4.063779 5.387971 6.589528 21 H 2.765937 2.089001 2.602571 4.126910 4.957035 22 H 3.162793 2.677475 2.082595 2.960798 4.288408 23 H 2.577238 3.373828 2.090413 2.948928 4.285501 24 H 6.311010 6.780734 9.204089 10.759495 11.682518 25 H 3.927001 5.974041 7.747413 9.152222 10.327767 26 H 2.762304 4.572429 5.928234 7.381088 8.374637 27 H 0.973155 3.950043 4.444541 5.701160 6.876751 28 H 4.346912 0.970446 2.331289 3.741885 4.277628 29 H 6.366569 5.504477 3.368527 2.214578 2.997013 30 H 5.952559 6.026893 3.367758 2.214062 2.995517 16 17 18 19 20 16 O 0.000000 17 O 2.587269 0.000000 18 H 7.612335 8.026543 0.000000 19 H 6.781620 6.914911 2.612167 0.000000 20 H 5.242763 5.712811 2.401062 2.640126 0.000000 21 H 4.928142 4.398292 4.610413 2.733257 3.047702 22 H 2.658991 3.428060 5.005544 4.443395 2.610279 23 H 3.398652 2.640512 5.455948 4.619318 3.236409 24 H 10.912039 11.078708 3.572371 4.463012 5.822524 25 H 9.230075 9.100663 2.365873 4.040745 4.113783 26 H 7.929695 7.256312 3.365085 2.772497 3.693742 27 H 6.165937 5.358315 3.820395 3.377072 2.797022 28 H 4.172299 4.811183 5.096845 3.260392 3.431893 29 H 0.973585 2.811290 8.434651 7.719991 6.057023 30 H 2.812476 0.973585 8.826950 7.843059 6.486067 21 22 23 24 25 21 H 0.000000 22 H 3.064160 0.000000 23 H 2.482015 1.790096 0.000000 24 H 6.998677 8.350450 8.530757 0.000000 25 H 5.701995 6.575117 6.467656 3.174792 0.000000 26 H 3.479311 5.487257 4.828176 4.554396 2.916115 27 H 2.611266 3.824886 2.879077 6.274302 3.971574 28 H 2.339792 2.894278 3.544009 7.629943 6.909627 29 H 5.819385 3.472310 4.078768 11.794860 9.996794 30 H 5.360684 4.115831 3.448674 11.957015 9.875198 26 27 28 29 30 26 H 0.000000 27 H 2.162388 0.000000 28 H 5.304341 4.597264 0.000000 29 H 8.753308 6.896155 5.143165 0.000000 30 H 8.125248 6.157164 5.693724 2.689641 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.607989 -0.724700 0.160397 2 6 0 -3.450315 0.233189 0.498516 3 6 0 -2.169150 -0.111939 -0.282291 4 6 0 -0.879636 0.471333 0.347664 5 6 0 0.344374 -0.294081 -0.174167 6 6 0 1.645759 0.361544 0.265210 7 8 0 -5.782718 -0.167350 0.571534 8 8 0 -4.536942 -1.808945 -0.359463 9 8 0 -3.807309 1.575312 0.170698 10 8 0 -2.263760 0.347779 -1.629945 11 8 0 -0.768662 1.859200 0.071200 12 8 0 0.251266 -1.612671 0.345927 13 8 0 2.698560 -0.491069 -0.256497 14 15 0 4.253231 -0.191964 -0.057283 15 8 0 5.152237 -1.184739 -0.673289 16 8 0 4.332798 -0.047318 1.561040 17 8 0 4.346837 1.327831 -0.630472 18 1 0 -3.277167 0.141530 1.581459 19 1 0 -2.081597 -1.200256 -0.314231 20 1 0 -0.891598 0.373990 1.439599 21 1 0 0.312434 -0.299877 -1.277881 22 1 0 1.717353 0.386473 1.357304 23 1 0 1.752931 1.369481 -0.138314 24 1 0 -6.481784 -0.810293 0.321978 25 1 0 -4.661670 1.778089 0.580368 26 1 0 -2.841171 1.133198 -1.604495 27 1 0 -0.970803 1.938788 -0.877396 28 1 0 1.033567 -2.096353 0.036374 29 1 0 5.148777 0.370901 1.888362 30 1 0 5.165548 1.797484 -0.391714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374081 0.1377778 0.1323263 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1485.8668897613 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.08893900 A.U. after 13 cycles Convg = 0.8651D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005073466 RMS 0.001449069 Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 7.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00231 0.00234 0.00427 0.00870 Eigenvalues --- 0.01320 0.01328 0.01372 0.01404 0.02002 Eigenvalues --- 0.02478 0.03991 0.04223 0.04394 0.04524 Eigenvalues --- 0.04600 0.04747 0.04840 0.04929 0.05280 Eigenvalues --- 0.05310 0.05478 0.05556 0.05663 0.05752 Eigenvalues --- 0.07117 0.07149 0.07497 0.08232 0.11419 Eigenvalues --- 0.13577 0.13800 0.14827 0.15440 0.16000 Eigenvalues --- 0.16000 0.16003 0.16049 0.16140 0.16178 Eigenvalues --- 0.16392 0.16860 0.17636 0.18214 0.18763 Eigenvalues --- 0.19680 0.19940 0.20464 0.21276 0.21495 Eigenvalues --- 0.21932 0.22358 0.24575 0.25187 0.26259 Eigenvalues --- 0.27101 0.27404 0.27888 0.28327 0.34186 Eigenvalues --- 0.34204 0.34347 0.34375 0.34400 0.34439 Eigenvalues --- 0.37756 0.41003 0.41169 0.41277 0.41476 Eigenvalues --- 0.51184 0.51278 0.51312 0.51370 0.52489 Eigenvalues --- 0.66677 0.76968 0.77203 0.82150 0.92530 Eigenvalues --- 0.94820 0.96098 0.98722 1.037901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.809 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99573 0.00427 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.13666919 RMS(Int)= 0.00396816 Iteration 2 RMS(Cart)= 0.00797127 RMS(Int)= 0.00004323 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00004179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91048 -0.00223 -0.00015 0.00324 0.00309 2.91357 R2 2.57701 -0.00052 -0.00023 0.01365 0.01342 2.59043 R3 2.27623 0.00083 0.00005 -0.00179 -0.00174 2.27449 R4 2.90929 -0.00429 -0.00003 -0.01668 -0.01671 2.89258 R5 2.69655 -0.00236 0.00002 -0.00759 -0.00757 2.68899 R6 2.07968 0.00053 0.00001 0.00109 0.00110 2.08078 R7 2.92749 0.00014 -0.00003 0.00020 0.00018 2.92766 R8 2.69673 -0.00019 -0.00004 0.00190 0.00186 2.69858 R9 2.06415 0.00029 -0.00001 0.00140 0.00139 2.06554 R10 2.90082 0.00190 0.00002 0.00589 0.00592 2.90673 R11 2.68243 0.00044 0.00003 -0.00132 -0.00129 2.68114 R12 2.07176 -0.00000 0.00000 -0.00013 -0.00013 2.07163 R13 2.87617 0.00063 0.00003 0.00027 0.00031 2.87648 R14 2.68437 0.00016 0.00001 -0.00023 -0.00022 2.68415 R15 2.08662 -0.00131 -0.00002 -0.00236 -0.00238 2.08424 R16 2.74337 0.00116 -0.00020 0.01510 0.01489 2.75826 R17 2.06873 -0.00012 0.00001 -0.00091 -0.00090 2.06782 R18 2.06167 -0.00015 0.00001 -0.00131 -0.00130 2.06037 R19 1.85573 -0.00507 -0.00013 0.00104 0.00092 1.85665 R20 1.83107 0.00099 0.00001 0.00140 0.00141 1.83247 R21 1.84278 -0.00013 -0.00001 0.00072 0.00071 1.84349 R22 1.83900 0.00056 -0.00001 0.00179 0.00179 1.84078 R23 1.83388 0.00070 0.00001 0.00111 0.00112 1.83500 R24 3.01537 -0.00332 -0.00021 0.00881 0.00861 3.02398 R25 2.78584 -0.00305 -0.00001 -0.00266 -0.00267 2.78317 R26 3.07406 0.00076 -0.00030 0.01935 0.01905 3.09311 R27 3.07456 0.00052 -0.00030 0.01906 0.01876 3.09332 R28 1.83981 -0.00365 -0.00011 0.00219 0.00208 1.84189 R29 1.83981 -0.00366 -0.00011 0.00218 0.00207 1.84188 A1 1.90406 0.00342 0.00016 0.00383 0.00388 1.90794 A2 2.22717 -0.00173 -0.00008 -0.00373 -0.00391 2.22326 A3 2.15175 -0.00170 -0.00007 -0.00061 -0.00079 2.15096 A4 1.95492 -0.00016 0.00005 -0.00914 -0.00911 1.94581 A5 1.92462 0.00033 -0.00008 0.00947 0.00931 1.93392 A6 1.85718 0.00009 0.00006 -0.00028 -0.00040 1.85678 A7 1.87814 -0.00085 -0.00004 -0.00850 -0.00849 1.86965 A8 1.92780 -0.00071 0.00001 -0.01006 -0.01006 1.91775 A9 1.92171 0.00135 -0.00000 0.01934 0.01928 1.94099 A10 1.98456 0.00141 -0.00002 -0.00112 -0.00119 1.98338 A11 1.93004 -0.00499 -0.00011 -0.02827 -0.02835 1.90169 A12 1.88062 0.00110 0.00011 0.00261 0.00280 1.88342 A13 1.89433 0.00330 0.00012 0.00748 0.00740 1.90172 A14 1.89685 -0.00187 -0.00006 0.00402 0.00387 1.90072 A15 1.87410 0.00104 -0.00003 0.01691 0.01682 1.89091 A16 1.91533 0.00056 0.00009 -0.00003 -0.00002 1.91531 A17 1.93264 0.00208 0.00006 0.00926 0.00932 1.94196 A18 1.94175 -0.00209 -0.00012 -0.01709 -0.01725 1.92450 A19 1.93796 -0.00156 -0.00004 0.00432 0.00425 1.94221 A20 1.87864 0.00047 0.00003 -0.00527 -0.00533 1.87331 A21 1.85631 0.00044 -0.00002 0.00844 0.00848 1.86479 A22 1.94859 -0.00034 0.00002 -0.00157 -0.00156 1.94703 A23 1.86097 0.00012 0.00005 -0.00233 -0.00227 1.85870 A24 1.89584 0.00046 0.00001 0.00542 0.00544 1.90128 A25 1.92859 0.00021 -0.00002 0.00216 0.00214 1.93072 A26 1.89183 0.00002 0.00001 -0.00060 -0.00058 1.89125 A27 1.93821 -0.00048 -0.00007 -0.00309 -0.00315 1.93506 A28 1.83729 0.00198 0.00013 0.00112 0.00125 1.83854 A29 1.93234 -0.00018 -0.00007 0.00356 0.00349 1.93583 A30 1.95540 -0.00092 -0.00007 -0.00165 -0.00171 1.95368 A31 1.90123 -0.00088 0.00003 -0.00589 -0.00586 1.89537 A32 1.91606 -0.00037 0.00002 -0.00057 -0.00055 1.91550 A33 1.91933 0.00039 -0.00004 0.00309 0.00304 1.92237 A34 1.84318 0.00350 0.00014 0.01405 0.01420 1.85737 A35 1.89684 -0.00229 -0.00004 -0.01128 -0.01132 1.88551 A36 1.84842 -0.00136 -0.00008 -0.00317 -0.00325 1.84517 A37 1.82717 0.00069 0.00007 -0.00209 -0.00202 1.82515 A38 1.86819 -0.00072 -0.00001 -0.00369 -0.00370 1.86448 A39 2.15510 -0.00133 0.00013 -0.01361 -0.01348 2.14162 A40 1.99957 -0.00001 -0.00005 0.00447 0.00442 2.00399 A41 1.76046 0.00146 0.00011 0.00252 0.00263 1.76309 A42 1.75908 0.00163 0.00011 0.00341 0.00352 1.76260 A43 2.03281 -0.00137 -0.00008 -0.00401 -0.00411 2.02870 A44 2.03394 -0.00134 -0.00009 -0.00351 -0.00361 2.03033 A45 1.83859 0.00037 0.00005 -0.00144 -0.00141 1.83718 A46 1.99726 -0.00064 0.00019 -0.01560 -0.01541 1.98185 A47 1.99610 -0.00061 0.00019 -0.01563 -0.01544 1.98066 D1 -2.84869 0.00034 -0.00048 0.06570 0.06526 -2.78344 D2 -0.75758 -0.00061 -0.00055 0.05538 0.05481 -0.70277 D3 1.32621 0.00124 -0.00056 0.08355 0.08300 1.40922 D4 0.31450 0.00094 -0.00049 0.09207 0.09159 0.40609 D5 2.40561 -0.00001 -0.00056 0.08174 0.08115 2.48676 D6 -1.79378 0.00184 -0.00057 0.10991 0.10934 -1.68444 D7 3.12880 0.00060 -0.00003 0.02231 0.02230 -3.13209 D8 -0.03326 0.00003 -0.00002 -0.00273 -0.00277 -0.03603 D9 -2.79512 0.00127 0.00017 0.09379 0.09401 -2.70111 D10 1.35182 -0.00029 0.00011 0.10624 0.10630 1.45811 D11 -0.69159 0.00056 0.00015 0.09998 0.10011 -0.59148 D12 1.36996 0.00152 0.00026 0.09333 0.09363 1.46360 D13 -0.76628 -0.00004 0.00020 0.10578 0.10592 -0.66037 D14 -2.80969 0.00081 0.00024 0.09952 0.09973 -2.70996 D15 -0.72827 0.00082 0.00028 0.08091 0.08127 -0.64700 D16 -2.86452 -0.00075 0.00022 0.09336 0.09355 -2.77096 D17 1.37526 0.00011 0.00026 0.08710 0.08737 1.46263 D18 0.90233 -0.00038 0.00061 -0.10060 -0.09989 0.80244 D19 3.03926 -0.00091 0.00060 -0.11147 -0.11086 2.92840 D20 -1.14185 -0.00150 0.00058 -0.11759 -0.11713 -1.25898 D21 2.79979 0.00089 -0.00014 -0.10740 -0.10749 2.69230 D22 -1.33785 0.00070 -0.00010 -0.09573 -0.09577 -1.43362 D23 0.72263 0.00125 -0.00016 -0.09013 -0.09030 0.63233 D24 -1.32758 -0.00212 -0.00021 -0.13913 -0.13937 -1.46694 D25 0.81797 -0.00230 -0.00016 -0.12747 -0.12764 0.69032 D26 2.87845 -0.00175 -0.00023 -0.12187 -0.12218 2.75627 D27 0.70541 -0.00010 -0.00022 -0.11281 -0.11300 0.59241 D28 2.85095 -0.00028 -0.00018 -0.10114 -0.10128 2.74967 D29 -1.37175 0.00027 -0.00024 -0.09554 -0.09582 -1.46756 D30 0.51644 -0.00040 0.00063 -0.12132 -0.12061 0.39582 D31 -1.67174 -0.00112 0.00065 -0.10597 -0.10526 -1.77700 D32 2.56386 -0.00121 0.00068 -0.12374 -0.12320 2.44067 D33 3.00513 0.00145 0.00029 0.06474 0.06503 3.07017 D34 -1.17007 0.00159 0.00030 0.06498 0.06529 -1.10479 D35 0.91996 0.00133 0.00026 0.06294 0.06319 0.98316 D36 0.86274 -0.00052 0.00018 0.05013 0.05031 0.91305 D37 2.97072 -0.00038 0.00020 0.05037 0.05057 3.02128 D38 -1.22243 -0.00064 0.00015 0.04833 0.04847 -1.17396 D39 -1.16247 -0.00047 0.00021 0.04074 0.04095 -1.12152 D40 0.94550 -0.00034 0.00023 0.04098 0.04121 0.98671 D41 3.03554 -0.00059 0.00018 0.03893 0.03911 3.07465 D42 -0.80314 -0.00072 -0.00103 0.06074 0.05971 -0.74343 D43 1.32923 0.00036 -0.00090 0.07009 0.06921 1.39843 D44 -2.91501 0.00036 -0.00090 0.07095 0.07003 -2.84497 D45 3.10695 -0.00027 0.00001 -0.03514 -0.03513 3.07182 D46 1.05500 -0.00027 -0.00007 -0.03061 -0.03068 1.02431 D47 -1.09454 0.00001 0.00007 -0.03603 -0.03595 -1.13049 D48 1.03889 -0.00035 -0.00005 -0.03263 -0.03268 1.00621 D49 -1.01306 -0.00034 -0.00013 -0.02811 -0.02823 -1.04129 D50 3.12060 -0.00007 0.00002 -0.03352 -0.03350 3.08709 D51 -1.08870 0.00010 0.00004 -0.02978 -0.02974 -1.11844 D52 -3.14065 0.00010 -0.00004 -0.02525 -0.02529 3.11724 D53 0.99300 0.00038 0.00011 -0.03067 -0.03056 0.96244 D54 -3.11909 0.00027 -0.00026 0.02527 0.02502 -3.09407 D55 -0.99835 0.00006 -0.00022 0.02317 0.02295 -0.97541 D56 1.10169 -0.00009 -0.00026 0.02182 0.02156 1.12325 D57 3.12977 -0.00015 0.00001 -0.00041 -0.00039 3.12938 D58 -1.08051 0.00028 0.00002 0.00142 0.00144 -1.07908 D59 1.02206 -0.00001 0.00001 0.00120 0.00121 1.02327 D60 -3.13793 -0.00018 0.00003 -0.00492 -0.00489 3.14036 D61 0.94733 0.00050 0.00009 -0.00428 -0.00419 0.94314 D62 -0.93957 -0.00070 -0.00003 -0.00432 -0.00435 -0.94392 D63 -2.86901 -0.00260 0.00023 -0.05580 -0.05557 -2.92458 D64 1.23867 -0.00287 0.00026 -0.06097 -0.06070 1.17798 D65 -1.04522 -0.00027 0.00040 -0.05169 -0.05130 -1.09651 D66 2.87470 0.00250 -0.00023 0.05540 0.05517 2.92987 D67 -1.23334 0.00292 -0.00026 0.06152 0.06125 -1.17209 D68 1.04989 0.00031 -0.00040 0.05195 0.05155 1.10145 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.515171 0.001800 NO RMS Displacement 0.137467 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541793 0.000000 3 C 2.539491 1.530687 0.000000 4 C 3.890517 2.577778 1.549252 0.000000 5 C 4.909199 3.862082 2.525046 1.538176 0.000000 6 C 6.271684 5.076241 3.888049 2.530515 1.522168 7 O 1.370795 2.377910 3.699462 4.947006 6.130055 8 O 1.203607 2.465595 2.909930 4.311216 4.997079 9 O 2.441403 1.422950 2.377051 3.171723 4.606542 10 O 3.161784 2.408856 1.428029 2.424281 3.151110 11 O 4.682759 3.221341 2.451052 1.418798 2.441941 12 O 4.749515 4.033662 2.876009 2.371543 1.420392 13 O 7.221229 6.202633 4.894543 3.763459 2.371294 14 P 8.774360 7.697200 6.438967 5.195230 3.918813 15 O 9.698108 8.763875 7.436767 6.353118 4.934113 16 O 8.904472 7.768316 6.738751 5.362733 4.361854 17 O 9.201522 7.976340 6.720588 5.400958 4.350669 18 H 2.132461 1.101103 2.168326 2.668994 3.967053 19 H 2.564245 2.137027 1.093037 2.166133 2.559624 20 H 3.998776 2.676356 2.185981 1.096261 2.138344 21 H 5.143708 4.219366 2.716814 2.164132 1.102932 22 H 6.400657 5.168367 4.226670 2.777008 2.168771 23 H 6.705924 5.397454 4.228746 2.838913 2.178492 24 H 1.898890 3.225954 4.406257 5.740394 6.807843 25 H 2.497333 1.954318 3.217471 4.060232 5.508690 26 H 3.080584 2.294220 1.935415 2.900555 3.915941 27 H 4.674828 3.346135 2.433821 1.912420 2.723524 28 H 5.622214 4.980713 3.757579 3.217107 1.938805 29 H 9.819287 8.644194 7.647523 6.230165 5.288489 30 H 10.103727 8.842412 7.632282 6.266604 5.279954 6 7 8 9 10 6 C 0.000000 7 O 7.416720 0.000000 8 O 6.447666 2.266400 0.000000 9 O 5.662896 2.658971 3.524083 0.000000 10 O 4.449042 4.150128 3.495002 2.568605 0.000000 11 O 2.878920 5.519079 5.306460 3.182132 2.684863 12 O 2.420227 6.047442 4.576650 5.118237 3.810710 13 O 1.459610 8.463052 7.186412 6.914207 5.371612 14 P 2.686121 9.988854 8.764675 8.341177 6.886064 15 O 3.952435 10.976488 9.531569 9.502060 7.832541 16 O 3.011860 10.031262 8.993895 8.445266 7.443521 17 O 3.011664 10.337557 9.344337 8.353681 6.925380 18 H 4.995398 2.768885 2.988737 2.090684 3.334024 19 H 4.049640 3.904569 2.460959 3.274934 2.053375 20 H 2.772812 4.949863 4.493147 3.393252 3.343945 21 H 2.142692 6.388217 5.139009 4.831752 2.839032 22 H 1.094244 7.470949 6.648586 5.804068 5.035566 23 H 1.090301 7.771261 7.002048 5.720771 4.521916 24 H 8.156150 0.982497 2.309449 3.595898 4.799561 25 H 6.558765 2.188098 3.676834 0.969704 3.436782 26 H 5.103282 3.780221 3.680456 1.923098 0.975534 27 H 3.355279 5.515537 5.246445 3.144143 2.123486 28 H 2.532807 6.945949 5.330211 6.048569 4.530006 29 H 3.879484 10.916110 9.942557 9.263142 8.326818 30 H 3.880918 11.213384 10.276683 9.178018 7.845752 11 12 13 14 15 11 O 0.000000 12 O 3.634794 0.000000 13 O 4.242422 2.747260 0.000000 14 P 5.466568 4.262272 1.600221 0.000000 15 O 6.746980 5.025920 2.590070 1.472791 0.000000 16 O 5.671215 4.548193 2.498193 1.636803 2.641896 17 O 5.241747 5.136893 2.497775 1.636914 2.643326 18 H 3.409167 3.992421 6.164376 7.577547 8.691908 19 H 3.345328 2.392660 4.789077 6.378703 7.210175 20 H 2.028839 2.553886 4.043740 5.354610 6.565015 21 H 2.753722 2.085715 2.622484 4.147846 4.999724 22 H 3.187483 2.694849 2.084832 2.952300 4.282012 23 H 2.627276 3.373252 2.096368 2.945854 4.286993 24 H 6.400478 6.589933 9.113778 10.663785 11.574194 25 H 4.089830 5.911521 7.819664 9.241826 10.409275 26 H 2.844300 4.628823 6.154731 7.625885 8.651677 27 H 0.974099 3.961865 4.557384 5.826735 7.012976 28 H 4.351755 0.971038 2.302542 3.725994 4.269752 29 H 6.421582 5.520704 3.383071 2.214517 2.967836 30 H 6.029611 6.038177 3.382788 2.213828 2.966469 16 17 18 19 20 16 O 0.000000 17 O 2.601779 0.000000 18 H 7.420306 7.948350 0.000000 19 H 6.734337 6.892418 2.635285 0.000000 20 H 5.187682 5.693275 2.302865 2.668372 0.000000 21 H 4.945721 4.408373 4.580571 2.710434 3.049977 22 H 2.645978 3.429081 4.852827 4.409258 2.571728 23 H 3.395068 2.639623 5.407780 4.603807 3.227500 24 H 10.741179 11.089899 3.609268 4.422149 5.762929 25 H 9.268030 9.277536 2.413282 3.992030 4.134959 26 H 8.096250 7.548958 3.283535 2.755703 3.683502 27 H 6.265251 5.505422 3.819099 3.335505 2.794317 28 H 4.179777 4.796022 4.959799 3.202364 3.434762 29 H 0.974685 2.835680 8.264513 7.685760 6.023956 30 H 2.836997 0.974680 8.766048 7.832235 6.487037 21 22 23 24 25 21 H 0.000000 22 H 3.064054 0.000000 23 H 2.468381 1.791046 0.000000 24 H 7.015689 8.233550 8.567442 0.000000 25 H 5.771653 6.622221 6.639117 3.124056 0.000000 26 H 3.701557 5.599900 5.064135 4.496765 2.734147 27 H 2.640926 3.896981 3.008296 6.353213 4.088581 28 H 2.341689 2.900431 3.526615 7.438648 6.858746 29 H 5.845131 3.483772 4.099887 11.646110 10.075890 30 H 5.376365 4.139973 3.470986 11.985322 10.087459 26 27 28 29 30 26 H 0.000000 27 H 2.267869 0.000000 28 H 5.407881 4.624476 0.000000 29 H 8.947379 7.026672 5.147276 0.000000 30 H 8.432805 6.326930 5.682406 2.726911 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.505323 -0.849162 0.169960 2 6 0 -3.420686 0.189109 0.520219 3 6 0 -2.180110 0.022953 -0.360897 4 6 0 -0.879573 0.556375 0.290445 5 6 0 0.335829 -0.181396 -0.296477 6 6 0 1.644318 0.379974 0.241779 7 8 0 -5.720966 -0.404942 0.621582 8 8 0 -4.350079 -1.915836 -0.365553 9 8 0 -3.903689 1.512284 0.318471 10 8 0 -2.393963 0.705774 -1.596732 11 8 0 -0.759232 1.960278 0.124420 12 8 0 0.191392 -1.547495 0.064663 13 8 0 2.689327 -0.470439 -0.319663 14 15 0 4.245183 -0.234149 -0.029512 15 8 0 5.148986 -1.196162 -0.682800 16 8 0 4.260116 -0.223807 1.607190 17 8 0 4.410592 1.333157 -0.471867 18 1 0 -3.156177 0.018118 1.575313 19 1 0 -2.058714 -1.042397 -0.573084 20 1 0 -0.888707 0.363743 1.369611 21 1 0 0.331601 -0.062261 -1.392948 22 1 0 1.682087 0.305035 1.332800 23 1 0 1.803054 1.412811 -0.069358 24 1 0 -6.375414 -1.098579 0.385223 25 1 0 -4.788023 1.572242 0.711770 26 1 0 -3.079281 1.375441 -1.413560 27 1 0 -1.028272 2.121987 -0.797717 28 1 0 0.978363 -2.010380 -0.265988 29 1 0 5.097679 0.099064 1.986996 30 1 0 5.257463 1.727787 -0.194236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1829778 0.1390561 0.1328555 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1484.8749619553 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09043570 A.U. after 13 cycles Convg = 0.6822D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006898194 RMS 0.001643747 Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.99D-01 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00230 0.00243 0.00432 0.00709 Eigenvalues --- 0.01313 0.01321 0.01364 0.01456 0.02041 Eigenvalues --- 0.02477 0.03971 0.04209 0.04288 0.04392 Eigenvalues --- 0.04512 0.04826 0.04903 0.04959 0.05283 Eigenvalues --- 0.05421 0.05478 0.05531 0.05718 0.05993 Eigenvalues --- 0.07066 0.07128 0.07526 0.08342 0.11440 Eigenvalues --- 0.13569 0.13838 0.14766 0.15458 0.15992 Eigenvalues --- 0.16000 0.16000 0.16021 0.16112 0.16242 Eigenvalues --- 0.16394 0.16695 0.17263 0.18034 0.19196 Eigenvalues --- 0.19705 0.20410 0.20659 0.21416 0.21639 Eigenvalues --- 0.21933 0.22261 0.24622 0.25094 0.26155 Eigenvalues --- 0.27279 0.27448 0.27882 0.31827 0.34193 Eigenvalues --- 0.34220 0.34350 0.34373 0.34408 0.34497 Eigenvalues --- 0.37772 0.40981 0.41266 0.41408 0.41913 Eigenvalues --- 0.51260 0.51287 0.51306 0.51387 0.53878 Eigenvalues --- 0.68126 0.76907 0.77203 0.81168 0.92355 Eigenvalues --- 0.94605 0.96216 0.98721 1.033551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.572 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92131 0.07519 0.00618 -0.00268 Cosine: 1.000 > 0.710 Length: 0.997 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03945634 RMS(Int)= 0.00087901 Iteration 2 RMS(Cart)= 0.00115453 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91357 -0.00316 -0.00026 -0.00587 -0.00612 2.90744 R2 2.59043 -0.00564 -0.00110 0.00044 -0.00067 2.58976 R3 2.27449 0.00081 0.00013 0.00085 0.00098 2.27547 R4 2.89258 0.00676 0.00131 0.01128 0.01259 2.90516 R5 2.68899 0.00048 0.00060 -0.00222 -0.00162 2.68737 R6 2.08078 0.00007 -0.00009 0.00169 0.00161 2.08239 R7 2.92766 0.00055 -0.00003 0.00121 0.00118 2.92884 R8 2.69858 0.00019 -0.00019 0.00056 0.00037 2.69895 R9 2.06554 -0.00049 -0.00012 -0.00068 -0.00081 2.06474 R10 2.90673 0.00036 -0.00045 0.00306 0.00261 2.90934 R11 2.68114 -0.00246 0.00011 -0.00540 -0.00529 2.67585 R12 2.07163 0.00035 0.00001 0.00110 0.00111 2.07274 R13 2.87648 0.00008 -0.00002 -0.00018 -0.00021 2.87628 R14 2.68415 0.00022 0.00001 0.00049 0.00050 2.68465 R15 2.08424 -0.00014 0.00018 -0.00177 -0.00159 2.08265 R16 2.75826 -0.00176 -0.00122 0.00472 0.00350 2.76176 R17 2.06782 -0.00008 0.00007 -0.00030 -0.00023 2.06760 R18 2.06037 0.00025 0.00010 0.00034 0.00045 2.06082 R19 1.85665 -0.00599 -0.00008 -0.00627 -0.00635 1.85030 R20 1.83247 0.00101 -0.00011 0.00233 0.00222 1.83469 R21 1.84349 -0.00008 -0.00007 -0.00043 -0.00050 1.84300 R22 1.84078 0.00106 -0.00015 0.00233 0.00218 1.84296 R23 1.83500 0.00025 -0.00009 0.00075 0.00066 1.83566 R24 3.02398 -0.00690 -0.00071 -0.00299 -0.00370 3.02028 R25 2.78317 -0.00104 0.00021 -0.00142 -0.00121 2.78196 R26 3.09311 -0.00533 -0.00156 0.00369 0.00212 3.09523 R27 3.09332 -0.00560 -0.00154 0.00326 0.00171 3.09503 R28 1.84189 -0.00429 -0.00018 -0.00333 -0.00351 1.83838 R29 1.84188 -0.00427 -0.00018 -0.00332 -0.00349 1.83838 A1 1.90794 0.00203 -0.00027 0.00735 0.00708 1.91502 A2 2.22326 -0.00103 0.00030 -0.00692 -0.00662 2.21663 A3 2.15096 -0.00097 0.00003 -0.00022 -0.00019 2.15077 A4 1.94581 -0.00027 0.00072 -0.00269 -0.00204 1.94378 A5 1.93392 -0.00136 -0.00079 0.00189 0.00105 1.93497 A6 1.85678 0.00012 0.00006 -0.00735 -0.00732 1.84947 A7 1.86965 0.00323 0.00061 0.01689 0.01748 1.88714 A8 1.91775 -0.00034 0.00087 -0.00681 -0.00596 1.91179 A9 1.94099 -0.00148 -0.00149 -0.00241 -0.00388 1.93712 A10 1.98338 0.00004 0.00011 0.00430 0.00439 1.98776 A11 1.90169 0.00271 0.00212 0.00313 0.00522 1.90691 A12 1.88342 -0.00037 -0.00011 0.00194 0.00184 1.88526 A13 1.90172 -0.00187 -0.00052 0.00294 0.00239 1.90412 A14 1.90072 0.00017 -0.00035 -0.00893 -0.00928 1.89144 A15 1.89091 -0.00071 -0.00135 -0.00382 -0.00517 1.88574 A16 1.91531 0.00217 0.00002 0.00773 0.00777 1.92308 A17 1.94196 -0.00118 -0.00070 0.00349 0.00280 1.94476 A18 1.92450 -0.00040 0.00131 -0.01143 -0.01012 1.91438 A19 1.94221 -0.00102 -0.00036 -0.00641 -0.00679 1.93542 A20 1.87331 -0.00022 0.00043 0.00151 0.00197 1.87529 A21 1.86479 0.00061 -0.00066 0.00465 0.00399 1.86878 A22 1.94703 -0.00090 0.00016 -0.00619 -0.00602 1.94101 A23 1.85870 0.00099 0.00018 0.00342 0.00360 1.86230 A24 1.90128 0.00003 -0.00042 0.00260 0.00217 1.90345 A25 1.93072 -0.00025 -0.00019 -0.00003 -0.00022 1.93051 A26 1.89125 0.00032 0.00005 0.00025 0.00029 1.89155 A27 1.93506 -0.00021 0.00022 -0.00003 0.00019 1.93525 A28 1.83854 0.00141 -0.00007 0.00554 0.00547 1.84401 A29 1.93583 -0.00022 -0.00030 0.00086 0.00055 1.93639 A30 1.95368 -0.00071 0.00014 -0.00608 -0.00594 1.94774 A31 1.89537 -0.00036 0.00046 -0.00234 -0.00189 1.89348 A32 1.91550 -0.00044 0.00005 -0.00001 0.00005 1.91555 A33 1.92237 0.00034 -0.00024 0.00218 0.00193 1.92430 A34 1.85737 0.00092 -0.00116 0.00858 0.00742 1.86480 A35 1.88551 0.00033 0.00090 -0.00473 -0.00383 1.88169 A36 1.84517 -0.00145 0.00014 -0.01098 -0.01084 1.83433 A37 1.82515 -0.00128 0.00017 -0.00487 -0.00471 1.82044 A38 1.86448 0.00003 0.00029 -0.00139 -0.00110 1.86338 A39 2.14162 -0.00004 0.00110 -0.00380 -0.00269 2.13893 A40 2.00399 0.00044 -0.00035 0.00555 0.00521 2.00920 A41 1.76309 0.00057 -0.00019 0.00240 0.00221 1.76530 A42 1.76260 0.00059 -0.00026 0.00275 0.00249 1.76509 A43 2.02870 -0.00084 0.00032 -0.00509 -0.00479 2.02392 A44 2.03033 -0.00090 0.00028 -0.00501 -0.00474 2.02559 A45 1.83718 0.00051 0.00009 0.00106 0.00114 1.83833 A46 1.98185 -0.00044 0.00127 -0.00636 -0.00509 1.97676 A47 1.98066 -0.00034 0.00127 -0.00576 -0.00449 1.97618 D1 -2.78344 -0.00028 -0.00528 0.07329 0.06802 -2.71542 D2 -0.70277 0.00271 -0.00458 0.09404 0.08945 -0.61332 D3 1.40922 0.00021 -0.00678 0.08764 0.08085 1.49006 D4 0.40609 -0.00076 -0.00732 0.06847 0.06118 0.46727 D5 2.48676 0.00223 -0.00661 0.08923 0.08261 2.56937 D6 -1.68444 -0.00027 -0.00882 0.08282 0.07400 -1.61044 D7 -3.13209 -0.00007 -0.00176 0.00619 0.00441 -3.12768 D8 -0.03603 0.00038 0.00018 0.01053 0.01072 -0.02532 D9 -2.70111 -0.00023 -0.00695 0.03069 0.02375 -2.67736 D10 1.45811 0.00017 -0.00793 0.02175 0.01382 1.47194 D11 -0.59148 -0.00024 -0.00741 0.02351 0.01611 -0.57537 D12 1.46360 -0.00049 -0.00680 0.01902 0.01221 1.47581 D13 -0.66037 -0.00009 -0.00778 0.01008 0.00228 -0.65808 D14 -2.70996 -0.00051 -0.00726 0.01184 0.00457 -2.70539 D15 -0.64700 -0.00046 -0.00586 0.01562 0.00976 -0.63724 D16 -2.77096 -0.00006 -0.00684 0.00667 -0.00016 -2.77113 D17 1.46263 -0.00047 -0.00632 0.00844 0.00212 1.46475 D18 0.80244 -0.00146 0.00819 -0.10189 -0.09374 0.70870 D19 2.92840 -0.00054 0.00897 -0.09327 -0.08427 2.84413 D20 -1.25898 0.00021 0.00953 -0.09238 -0.08284 -1.34182 D21 2.69230 -0.00012 0.00793 -0.01521 -0.00731 2.68499 D22 -1.43362 -0.00070 0.00701 -0.01553 -0.00853 -1.44215 D23 0.63233 -0.00094 0.00658 -0.01488 -0.00830 0.62403 D24 -1.46694 0.00203 0.01036 -0.00617 0.00418 -1.46276 D25 0.69032 0.00144 0.00943 -0.00649 0.00296 0.69328 D26 2.75627 0.00121 0.00900 -0.00583 0.00318 2.75946 D27 0.59241 0.00020 0.00826 -0.01418 -0.00593 0.58648 D28 2.74967 -0.00038 0.00733 -0.01450 -0.00715 2.74252 D29 -1.46756 -0.00062 0.00690 -0.01384 -0.00692 -1.47449 D30 0.39582 0.00031 0.00938 -0.03949 -0.03011 0.36572 D31 -1.77700 -0.00029 0.00819 -0.04880 -0.04062 -1.81762 D32 2.44067 0.00096 0.00964 -0.03758 -0.02794 2.41272 D33 3.07017 -0.00059 -0.00501 -0.03093 -0.03596 3.03421 D34 -1.10479 -0.00079 -0.00503 -0.03239 -0.03744 -1.14222 D35 0.98316 -0.00045 -0.00490 -0.02910 -0.03400 0.94915 D36 0.91305 0.00008 -0.00389 -0.03642 -0.04031 0.87275 D37 3.02128 -0.00011 -0.00391 -0.03787 -0.04178 2.97950 D38 -1.17396 0.00022 -0.00378 -0.03459 -0.03835 -1.21231 D39 -1.12152 0.00003 -0.00315 -0.03943 -0.04257 -1.16409 D40 0.98671 -0.00016 -0.00317 -0.04088 -0.04405 0.94266 D41 3.07465 0.00017 -0.00303 -0.03759 -0.04062 3.03403 D42 -0.74343 0.00002 -0.00534 0.05804 0.05270 -0.69073 D43 1.39843 0.00125 -0.00606 0.06591 0.05985 1.45828 D44 -2.84497 0.00080 -0.00612 0.06703 0.06091 -2.78406 D45 3.07182 0.00045 0.00266 0.01251 0.01517 3.08699 D46 1.02431 0.00018 0.00231 0.01168 0.01399 1.03830 D47 -1.13049 0.00041 0.00275 0.01262 0.01537 -1.11512 D48 1.00621 -0.00006 0.00245 0.01221 0.01466 1.02088 D49 -1.04129 -0.00032 0.00210 0.01138 0.01348 -1.02781 D50 3.08709 -0.00010 0.00254 0.01233 0.01486 3.10195 D51 -1.11844 0.00015 0.00227 0.01211 0.01438 -1.10406 D52 3.11724 -0.00012 0.00191 0.01128 0.01319 3.13044 D53 0.96244 0.00011 0.00235 0.01222 0.01457 0.97701 D54 -3.09407 0.00052 -0.00208 0.02185 0.01977 -3.07429 D55 -0.97541 -0.00010 -0.00188 0.01645 0.01457 -0.96083 D56 1.12325 0.00000 -0.00180 0.01672 0.01492 1.13817 D57 3.12938 -0.00019 0.00006 -0.00108 -0.00101 3.12837 D58 -1.07908 0.00013 -0.00010 0.00173 0.00162 -1.07745 D59 1.02327 0.00007 -0.00008 0.00294 0.00285 1.02612 D60 3.14036 -0.00012 0.00040 -0.00450 -0.00410 3.13627 D61 0.94314 0.00028 0.00034 -0.00307 -0.00273 0.94041 D62 -0.94392 -0.00057 0.00037 -0.00557 -0.00520 -0.94912 D63 -2.92458 -0.00199 0.00450 -0.05747 -0.05297 -2.97755 D64 1.17798 -0.00247 0.00490 -0.06326 -0.05836 1.11962 D65 -1.09651 -0.00104 0.00418 -0.05343 -0.04925 -1.14576 D66 2.92987 0.00200 -0.00448 0.05749 0.05302 2.98289 D67 -1.17209 0.00246 -0.00494 0.06359 0.05864 -1.11345 D68 1.10145 0.00106 -0.00421 0.05371 0.04950 1.15095 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.174358 0.001800 NO RMS Displacement 0.039440 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538552 0.000000 3 C 2.540546 1.537347 0.000000 4 C 3.888596 2.587565 1.549876 0.000000 5 C 4.908945 3.875558 2.533568 1.539557 0.000000 6 C 6.272575 5.086814 3.889058 2.526375 1.522059 7 O 1.370443 2.380831 3.692850 4.957033 6.137836 8 O 1.204125 2.459087 2.913434 4.293744 4.980061 9 O 2.438873 1.422093 2.397086 3.204707 4.643135 10 O 3.176386 2.419015 1.428224 2.427020 3.159616 11 O 4.693021 3.236155 2.451653 1.415999 2.435174 12 O 4.770935 4.065286 2.913046 2.376057 1.420658 13 O 7.237057 6.226316 4.909614 3.767190 2.377599 14 P 8.787388 7.714514 6.446693 5.191588 3.921212 15 O 9.727736 8.795396 7.459699 6.358817 4.944563 16 O 8.927799 7.793123 6.753311 5.360513 4.364060 17 O 9.194498 7.975279 6.709220 5.391987 4.354188 18 H 2.124661 1.101954 2.170441 2.672046 3.971853 19 H 2.562855 2.143909 1.092611 2.159484 2.559320 20 H 3.980352 2.673550 2.179567 1.096847 2.141460 21 H 5.130869 4.223545 2.713237 2.166328 1.102093 22 H 6.414548 5.190348 4.238586 2.777959 2.168983 23 H 6.684397 5.384658 4.204556 2.821367 2.174368 24 H 1.901187 3.227010 4.400600 5.744975 6.809748 25 H 2.458281 1.951835 3.224874 4.105691 5.547815 26 H 3.073279 2.287736 1.927867 2.915271 3.934827 27 H 4.654252 3.323277 2.411449 1.907493 2.742787 28 H 5.649715 5.014600 3.796128 3.220267 1.938540 29 H 9.851282 8.681213 7.671787 6.242973 5.300069 30 H 10.110179 8.857179 7.631932 6.273550 5.292486 6 7 8 9 10 6 C 0.000000 7 O 7.430882 0.000000 8 O 6.431179 2.266417 0.000000 9 O 5.688266 2.629483 3.537054 0.000000 10 O 4.437027 4.126716 3.538105 2.601456 0.000000 11 O 2.843519 5.534572 5.309991 3.231017 2.691790 12 O 2.420170 6.083559 4.573570 5.164110 3.852091 13 O 1.461461 8.488607 7.187012 6.950134 5.371684 14 P 2.684007 10.013552 8.764004 8.365066 6.873183 15 O 3.954174 11.014780 9.550373 9.539881 7.837085 16 O 3.010424 10.079934 8.995532 8.469400 7.436306 17 O 3.014732 10.334157 9.330023 8.360662 6.887750 18 H 5.005142 2.806301 2.951993 2.087882 3.340159 19 H 4.052321 3.899064 2.455233 3.289913 2.049485 20 H 2.790282 4.963663 4.444212 3.409848 3.342256 21 H 2.142195 6.370448 5.117901 4.869787 2.842209 22 H 1.094125 7.510591 6.636843 5.833853 5.032913 23 H 1.090538 7.755866 6.970712 5.724150 4.479876 24 H 8.164676 0.979136 2.315237 3.574451 4.785319 25 H 6.602717 2.119962 3.645275 0.970876 3.440526 26 H 5.105955 3.728899 3.703676 1.949228 0.975272 27 H 3.350498 5.477067 5.240192 3.147845 2.107632 28 H 2.525672 6.985279 5.337859 6.097296 4.576013 29 H 3.893237 10.977260 9.948162 9.302926 8.328989 30 H 3.898369 11.227482 10.271495 9.199876 7.812485 11 12 13 14 15 11 O 0.000000 12 O 3.629166 0.000000 13 O 4.213884 2.762610 0.000000 14 P 5.421369 4.275394 1.598261 0.000000 15 O 6.712736 5.051299 2.592153 1.472151 0.000000 16 O 5.619749 4.556459 2.499838 1.637926 2.638410 17 O 5.191229 5.149294 2.499541 1.637821 2.639695 18 H 3.416000 4.004639 6.185692 7.595815 8.721245 19 H 3.338702 2.434960 4.808574 6.396331 7.244396 20 H 2.029803 2.540938 4.064371 5.373396 6.587782 21 H 2.765732 2.085430 2.621983 4.146062 5.005557 22 H 3.149561 2.689265 2.084977 2.947519 4.278624 23 H 2.575507 3.371115 2.098196 2.944734 4.288834 24 H 6.413818 6.619750 9.134885 10.685265 11.610830 25 H 4.163336 5.954155 7.866477 9.283869 10.458367 26 H 2.879684 4.667182 6.166132 7.624332 8.664864 27 H 0.975254 3.983904 4.563702 5.816530 7.017421 28 H 4.341877 0.971387 2.312423 3.734684 4.293863 29 H 6.390928 5.528166 3.384798 2.210816 2.937633 30 H 5.995516 6.056913 3.384706 2.210332 2.936523 16 17 18 19 20 16 O 0.000000 17 O 2.604528 0.000000 18 H 7.447189 7.953697 0.000000 19 H 6.763621 6.888822 2.639012 0.000000 20 H 5.209830 5.713517 2.293774 2.657123 0.000000 21 H 4.944564 4.410608 4.576980 2.685716 3.051670 22 H 2.640969 3.431340 4.875011 4.427003 2.597271 23 H 3.394178 2.643376 5.399531 4.582005 3.239098 24 H 10.785869 11.083574 3.632385 4.415647 5.765625 25 H 9.323162 9.306048 2.439117 3.985400 4.179477 26 H 8.098497 7.526962 3.280449 2.740172 3.689677 27 H 6.245061 5.484287 3.792441 3.316163 2.786605 28 H 4.176426 4.807544 4.972750 3.248206 3.422048 29 H 0.972827 2.856022 8.305362 7.719833 6.063367 30 H 2.857906 0.972831 8.792616 7.837574 6.530176 21 22 23 24 25 21 H 0.000000 22 H 3.063645 0.000000 23 H 2.468293 1.792349 0.000000 24 H 6.992947 8.265988 8.547835 0.000000 25 H 5.799158 6.682218 6.664900 3.058224 0.000000 26 H 3.720195 5.609566 5.041589 4.456032 2.727112 27 H 2.684842 3.885145 2.984021 6.319346 4.101719 28 H 2.346429 2.880962 3.523520 7.473527 6.902299 29 H 5.852805 3.496764 4.123261 11.701177 10.150726 30 H 5.380417 4.165222 3.492314 11.994824 10.136218 26 27 28 29 30 26 H 0.000000 27 H 2.270803 0.000000 28 H 5.451238 4.651767 0.000000 29 H 8.962678 7.024677 5.137239 0.000000 30 H 8.417748 6.315263 5.693894 2.770504 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.515319 -0.839277 0.161381 2 6 0 -3.434988 0.195906 0.519747 3 6 0 -2.185899 0.029830 -0.360952 4 6 0 -0.877868 0.528066 0.304578 5 6 0 0.334146 -0.219084 -0.281103 6 6 0 1.641885 0.355332 0.244758 7 8 0 -5.748504 -0.366186 0.526830 8 8 0 -4.343457 -1.927643 -0.324252 9 8 0 -3.924979 1.519747 0.347407 10 8 0 -2.380282 0.729397 -1.590848 11 8 0 -0.725343 1.928489 0.161033 12 8 0 0.197215 -1.580920 0.099580 13 8 0 2.696758 -0.482473 -0.321982 14 15 0 4.247933 -0.220323 -0.039899 15 8 0 5.169743 -1.168138 -0.687311 16 8 0 4.273019 -0.200804 1.597719 17 8 0 4.391457 1.346782 -0.493816 18 1 0 -3.171239 0.006621 1.572796 19 1 0 -2.072730 -1.032481 -0.590056 20 1 0 -0.906569 0.315851 1.380318 21 1 0 0.325231 -0.115085 -1.378242 22 1 0 1.690113 0.283486 1.335456 23 1 0 1.782292 1.389348 -0.072055 24 1 0 -6.399135 -1.059451 0.292798 25 1 0 -4.838918 1.543049 0.674168 26 1 0 -3.080203 1.382318 -1.403866 27 1 0 -1.033234 2.112693 -0.745825 28 1 0 0.992096 -2.041397 -0.216199 29 1 0 5.124387 0.093062 1.965424 30 1 0 5.252168 1.736189 -0.261569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1907149 0.1386673 0.1324404 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1483.7434586498 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09173190 A.U. after 12 cycles Convg = 0.6541D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006419913 RMS 0.001286936 Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 3.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00232 0.00266 0.00305 0.00536 Eigenvalues --- 0.01260 0.01322 0.01348 0.01418 0.02079 Eigenvalues --- 0.02477 0.03451 0.04009 0.04256 0.04426 Eigenvalues --- 0.04486 0.04810 0.04888 0.05002 0.05283 Eigenvalues --- 0.05478 0.05532 0.05621 0.05685 0.05867 Eigenvalues --- 0.07079 0.07117 0.07588 0.08519 0.11444 Eigenvalues --- 0.13619 0.13907 0.14716 0.15196 0.15999 Eigenvalues --- 0.16000 0.16007 0.16053 0.16136 0.16269 Eigenvalues --- 0.16512 0.16855 0.17566 0.19295 0.19413 Eigenvalues --- 0.19721 0.20337 0.21393 0.21435 0.21757 Eigenvalues --- 0.21946 0.22682 0.24044 0.25110 0.26090 Eigenvalues --- 0.27286 0.27475 0.27927 0.33532 0.34180 Eigenvalues --- 0.34217 0.34343 0.34377 0.34458 0.34741 Eigenvalues --- 0.36604 0.41099 0.41259 0.41519 0.42391 Eigenvalues --- 0.49859 0.51288 0.51336 0.51385 0.52195 Eigenvalues --- 0.62005 0.76992 0.77203 0.82248 0.92284 Eigenvalues --- 0.94513 0.96143 0.98718 1.034441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.552 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.05880 -0.64663 -0.18075 -0.58071 0.34929 Cosine: 0.892 > 0.670 Length: 1.152 GDIIS step was calculated using 5 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.10345999 RMS(Int)= 0.01836628 Iteration 2 RMS(Cart)= 0.01851035 RMS(Int)= 0.00056727 Iteration 3 RMS(Cart)= 0.00059190 RMS(Int)= 0.00012662 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00012662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90744 -0.00153 -0.01097 -0.00437 -0.01534 2.89210 R2 2.58976 -0.00569 -0.00103 -0.00529 -0.00633 2.58343 R3 2.27547 0.00016 0.00350 -0.00103 0.00246 2.27793 R4 2.90516 0.00165 0.00607 0.01916 0.02523 2.93039 R5 2.68737 0.00009 -0.00397 -0.00092 -0.00490 2.68247 R6 2.08239 -0.00014 0.00231 0.00144 0.00375 2.08614 R7 2.92884 -0.00064 0.00193 -0.00368 -0.00175 2.92709 R8 2.69895 0.00060 0.00426 -0.00003 0.00423 2.70318 R9 2.06474 0.00013 0.00093 -0.00098 -0.00005 2.06468 R10 2.90934 -0.00047 0.00445 -0.00284 0.00162 2.91096 R11 2.67585 -0.00019 -0.00500 -0.00508 -0.01009 2.66577 R12 2.07274 0.00015 0.00093 0.00214 0.00307 2.07581 R13 2.87628 -0.00005 0.00169 -0.00336 -0.00167 2.87460 R14 2.68465 0.00019 0.00195 -0.00014 0.00181 2.68646 R15 2.08265 0.00034 -0.00268 0.00084 -0.00184 2.08081 R16 2.76176 -0.00242 0.00509 0.00126 0.00635 2.76811 R17 2.06760 -0.00011 -0.00030 -0.00067 -0.00096 2.06663 R18 2.06082 -0.00012 0.00057 -0.00065 -0.00008 2.06073 R19 1.85030 -0.00323 -0.01159 -0.00541 -0.01699 1.83331 R20 1.83469 -0.00007 0.00362 0.00031 0.00393 1.83862 R21 1.84300 0.00091 0.00043 0.00190 0.00233 1.84533 R22 1.84296 0.00050 0.00390 0.00209 0.00599 1.84895 R23 1.83566 -0.00002 0.00181 -0.00065 0.00116 1.83682 R24 3.02028 -0.00622 -0.00687 -0.00819 -0.01506 3.00522 R25 2.78196 0.00026 -0.00307 0.00171 -0.00136 2.78060 R26 3.09523 -0.00616 0.00259 -0.00157 0.00102 3.09625 R27 3.09503 -0.00642 0.00205 -0.00247 -0.00042 3.09461 R28 1.83838 -0.00247 -0.00699 -0.00221 -0.00920 1.82918 R29 1.83838 -0.00247 -0.00695 -0.00224 -0.00919 1.82920 A1 1.91502 0.00162 0.01245 0.00935 0.02175 1.93677 A2 2.21663 -0.00048 -0.01197 -0.00693 -0.01896 2.19768 A3 2.15077 -0.00115 -0.00049 -0.00334 -0.00390 2.14687 A4 1.94378 0.00018 -0.00324 -0.00265 -0.00648 1.93730 A5 1.93497 0.00105 0.00895 0.01056 0.01945 1.95442 A6 1.84947 -0.00027 -0.00773 -0.00558 -0.01374 1.83572 A7 1.88714 -0.00103 0.02092 -0.00313 0.01775 1.90488 A8 1.91179 0.00046 -0.01959 0.00766 -0.01210 1.89968 A9 1.93712 -0.00036 -0.00002 -0.00687 -0.00658 1.93054 A10 1.98776 0.00048 0.00129 0.01033 0.01166 1.99942 A11 1.90691 0.00098 0.00193 0.00056 0.00249 1.90940 A12 1.88526 -0.00069 -0.00499 0.00292 -0.00200 1.88326 A13 1.90412 -0.00177 0.00360 -0.01572 -0.01220 1.89192 A14 1.89144 0.00055 -0.00509 -0.00567 -0.01075 1.88069 A15 1.88574 0.00046 0.00330 0.00786 0.01110 1.89684 A16 1.92308 0.00040 0.00995 -0.00183 0.00811 1.93119 A17 1.94476 -0.00191 0.00536 -0.01467 -0.00922 1.93554 A18 1.91438 0.00063 -0.01843 0.00282 -0.01555 1.89883 A19 1.93542 0.00101 -0.00371 -0.00351 -0.00715 1.92827 A20 1.87529 -0.00050 -0.00023 0.00213 0.00184 1.87713 A21 1.86878 0.00043 0.00618 0.01626 0.02247 1.89125 A22 1.94101 0.00012 -0.01136 0.00212 -0.00923 1.93177 A23 1.86230 -0.00001 0.00473 -0.00061 0.00413 1.86642 A24 1.90345 -0.00009 0.00466 -0.00148 0.00315 1.90660 A25 1.93051 0.00011 0.00217 0.00259 0.00476 1.93526 A26 1.89155 0.00005 0.00090 0.00228 0.00320 1.89474 A27 1.93525 -0.00018 -0.00109 -0.00508 -0.00619 1.92906 A28 1.84401 -0.00030 0.00957 -0.00550 0.00406 1.84808 A29 1.93639 -0.00010 0.00180 -0.00172 0.00037 1.93676 A30 1.94774 0.00030 -0.01056 0.00329 -0.00708 1.94066 A31 1.89348 0.00018 -0.00252 -0.00161 -0.00417 1.88932 A32 1.91555 -0.00008 0.00015 0.00090 0.00093 1.91648 A33 1.92430 -0.00002 0.00139 0.00412 0.00580 1.93010 A34 1.86480 -0.00008 0.02685 -0.01454 0.01232 1.87711 A35 1.88169 0.00050 -0.01251 0.00687 -0.00565 1.87604 A36 1.83433 0.00094 -0.00233 -0.00575 -0.00808 1.82625 A37 1.82044 -0.00007 -0.00337 -0.00216 -0.00553 1.81491 A38 1.86338 0.00022 -0.00342 0.00326 -0.00016 1.86322 A39 2.13893 0.00040 -0.00721 0.00359 -0.00362 2.13531 A40 2.00920 0.00047 0.00462 0.01277 0.01731 2.02652 A41 1.76530 0.00007 0.00669 -0.00513 0.00188 1.76718 A42 1.76509 -0.00000 0.00747 -0.00612 0.00167 1.76676 A43 2.02392 -0.00044 -0.01011 -0.00173 -0.01195 2.01197 A44 2.02559 -0.00048 -0.01036 -0.00170 -0.01216 2.01343 A45 1.83833 0.00052 0.00505 0.00056 0.00596 1.84429 A46 1.97676 -0.00053 -0.00866 -0.00891 -0.01756 1.95920 A47 1.97618 -0.00050 -0.00784 -0.00831 -0.01616 1.96002 D1 -2.71542 0.00074 0.09161 0.12622 0.21790 -2.49752 D2 -0.61332 0.00028 0.12186 0.12763 0.24956 -0.36376 D3 1.49006 0.00026 0.12204 0.12182 0.24387 1.73393 D4 0.46727 0.00091 0.08994 0.15125 0.24116 0.70842 D5 2.56937 0.00044 0.12018 0.15266 0.27281 2.84218 D6 -1.61044 0.00042 0.12036 0.14685 0.26712 -1.34332 D7 -3.12768 0.00020 0.01336 0.02225 0.03576 -3.09192 D8 -0.02532 0.00006 0.01475 -0.00176 0.01285 -0.01247 D9 -2.67736 -0.00050 0.01400 0.07168 0.08553 -2.59183 D10 1.47194 0.00072 0.00713 0.08446 0.09139 1.56333 D11 -0.57537 0.00003 0.00490 0.07314 0.07790 -0.49747 D12 1.47581 -0.00124 -0.00900 0.06228 0.05326 1.52906 D13 -0.65808 -0.00002 -0.01587 0.07506 0.05912 -0.59897 D14 -2.70539 -0.00072 -0.01810 0.06375 0.04563 -2.65976 D15 -0.63724 -0.00044 -0.01043 0.06799 0.05776 -0.57947 D16 -2.77113 0.00078 -0.01731 0.08076 0.06362 -2.70750 D17 1.46475 0.00008 -0.01954 0.06945 0.05014 1.51489 D18 0.70870 -0.00048 -0.14961 -0.13447 -0.28442 0.42429 D19 2.84413 -0.00027 -0.13481 -0.13318 -0.26769 2.57644 D20 -1.34182 -0.00058 -0.14552 -0.12988 -0.27535 -1.61717 D21 2.68499 -0.00001 0.00891 0.04834 0.05727 2.74226 D22 -1.44215 0.00023 0.01520 0.03224 0.04740 -1.39475 D23 0.62403 -0.00002 0.01458 0.04513 0.05966 0.68369 D24 -1.46276 0.00028 0.01485 0.04451 0.05938 -1.40338 D25 0.69328 0.00052 0.02115 0.02841 0.04951 0.74279 D26 2.75946 0.00027 0.02053 0.04130 0.06177 2.82122 D27 0.58648 0.00017 0.01788 0.04201 0.06000 0.64647 D28 2.74252 0.00040 0.02418 0.02591 0.05013 2.79265 D29 -1.47449 0.00015 0.02355 0.03880 0.06238 -1.41211 D30 0.36572 0.00058 -0.03389 -0.00300 -0.03696 0.32876 D31 -1.81762 0.00050 -0.03924 -0.00578 -0.04502 -1.86264 D32 2.41272 0.00055 -0.03692 0.00520 -0.03167 2.38106 D33 3.03421 -0.00068 -0.00913 0.04379 0.03466 3.06887 D34 -1.14222 -0.00048 -0.01012 0.04780 0.03768 -1.10454 D35 0.94915 -0.00075 -0.00623 0.04061 0.03439 0.98354 D36 0.87275 0.00078 -0.02056 0.06628 0.04573 0.91848 D37 2.97950 0.00098 -0.02155 0.07029 0.04875 3.02825 D38 -1.21231 0.00071 -0.01766 0.06310 0.04546 -1.16685 D39 -1.16409 0.00001 -0.02583 0.04743 0.02157 -1.14252 D40 0.94266 0.00021 -0.02683 0.05143 0.02459 0.96725 D41 3.03403 -0.00006 -0.02293 0.04425 0.02130 3.05534 D42 -0.69073 0.00032 0.10872 0.05318 0.16182 -0.52891 D43 1.45828 0.00020 0.12277 0.03786 0.16067 1.61896 D44 -2.78406 0.00040 0.12413 0.04801 0.17217 -2.61189 D45 3.08699 0.00004 0.01547 -0.04731 -0.03187 3.05512 D46 1.03830 0.00005 0.01201 -0.04135 -0.02945 1.00885 D47 -1.11512 -0.00007 0.01556 -0.04780 -0.03213 -1.14725 D48 1.02088 -0.00010 0.01541 -0.04958 -0.03417 0.98671 D49 -1.02781 -0.00009 0.01196 -0.04361 -0.03175 -1.05956 D50 3.10195 -0.00021 0.01550 -0.05007 -0.03443 3.06752 D51 -1.10406 0.00003 0.01485 -0.04640 -0.03156 -1.13562 D52 3.13044 0.00003 0.01140 -0.04043 -0.02914 3.10130 D53 0.97701 -0.00008 0.01494 -0.04688 -0.03182 0.94520 D54 -3.07429 -0.00019 0.03194 0.00016 0.03211 -3.04218 D55 -0.96083 0.00001 0.02235 0.00385 0.02621 -0.93463 D56 1.13817 0.00003 0.02420 0.00510 0.02928 1.16744 D57 3.12837 0.00011 -0.00456 0.00515 0.00066 3.12903 D58 -1.07745 -0.00008 0.00194 -0.00064 0.00115 -1.07630 D59 1.02612 -0.00004 0.00220 0.00394 0.00622 1.03234 D60 3.13627 -0.00008 -0.00700 -0.00638 -0.01338 3.12289 D61 0.94041 0.00015 -0.00169 -0.00794 -0.00995 0.93046 D62 -0.94912 -0.00041 -0.01206 -0.00547 -0.01722 -0.96634 D63 -2.97755 -0.00171 -0.08339 -0.09966 -0.18284 3.12280 D64 1.11962 -0.00209 -0.08801 -0.11092 -0.19892 0.92070 D65 -1.14576 -0.00155 -0.07071 -0.10780 -0.17873 -1.32449 D66 2.98289 0.00177 0.08352 0.10042 0.18373 -3.11657 D67 -1.11345 0.00207 0.08858 0.11097 0.19954 -0.91391 D68 1.15095 0.00155 0.07141 0.10783 0.17947 1.33041 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.707425 0.001800 NO RMS Displacement 0.114716 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530436 0.000000 3 C 2.539255 1.550696 0.000000 4 C 3.870714 2.607777 1.548947 0.000000 5 C 4.907064 3.911853 2.540656 1.540413 0.000000 6 C 6.246672 5.103798 3.889172 2.518345 1.521175 7 O 1.367094 2.389273 3.648779 4.964663 6.132212 8 O 1.205429 2.441255 2.950378 4.238358 4.959879 9 O 2.446106 1.419502 2.421412 3.271201 4.695294 10 O 3.234207 2.434037 1.430460 2.417465 3.120625 11 O 4.670546 3.216653 2.438864 1.410662 2.425602 12 O 4.752033 4.118965 2.903812 2.381144 1.421613 13 O 7.227746 6.259926 4.923352 3.766906 2.383193 14 P 8.757240 7.729060 6.447993 5.177670 3.916748 15 O 9.729020 8.837736 7.487445 6.363678 4.960070 16 O 8.846965 7.777688 6.725356 5.326679 4.355984 17 O 9.191271 7.998142 6.728201 5.394400 4.352648 18 H 2.108474 1.103937 2.174665 2.668497 4.013144 19 H 2.537863 2.154078 1.092584 2.150621 2.578447 20 H 3.929954 2.699184 2.168467 1.098473 2.144775 21 H 5.170138 4.264869 2.740768 2.168686 1.101118 22 H 6.346287 5.185773 4.214360 2.754299 2.168082 23 H 6.674463 5.398395 4.214429 2.820469 2.168515 24 H 1.899999 3.226549 4.363206 5.733828 6.789072 25 H 2.386368 1.947241 3.198981 4.188618 5.592382 26 H 3.127793 2.285257 1.925022 2.923008 3.912020 27 H 4.536460 3.171584 2.337010 1.901175 2.809783 28 H 5.649851 5.075453 3.801734 3.223715 1.939707 29 H 9.787698 8.701757 7.676734 6.255763 5.314567 30 H 10.138668 8.924590 7.680272 6.321863 5.312099 6 7 8 9 10 6 C 0.000000 7 O 7.432648 0.000000 8 O 6.355749 2.262166 0.000000 9 O 5.745385 2.593999 3.578833 0.000000 10 O 4.416069 4.040784 3.741040 2.614710 0.000000 11 O 2.846031 5.516719 5.288025 3.272237 2.685546 12 O 2.424176 6.092245 4.475434 5.223946 3.782802 13 O 1.464821 8.488812 7.140212 7.010839 5.357165 14 P 2.677181 10.006533 8.682935 8.416161 6.857103 15 O 3.959398 11.023305 9.514402 9.608291 7.845143 16 O 2.998910 10.076015 8.803097 8.507194 7.399833 17 O 3.017211 10.334661 9.308081 8.423866 6.894776 18 H 5.005392 2.921757 2.828926 2.082538 3.338517 19 H 4.056648 3.828697 2.465952 3.298830 2.059400 20 H 2.772574 5.021106 4.265477 3.510960 3.338575 21 H 2.143076 6.339227 5.222642 4.898055 2.803917 22 H 1.093615 7.521310 6.461379 5.888026 4.999654 23 H 1.090494 7.754221 6.942261 5.781257 4.476445 24 H 8.141661 0.970144 2.317906 3.555705 4.747513 25 H 6.685900 2.007650 3.589066 0.972956 3.347036 26 H 5.101863 3.629277 3.901266 1.947022 0.976504 27 H 3.469294 5.280681 5.212348 2.997868 2.050464 28 H 2.519953 6.998558 5.278049 6.158078 4.518826 29 H 3.924600 11.006301 9.747952 9.401315 8.337697 30 H 3.941653 11.273423 10.261951 9.317960 7.836549 11 12 13 14 15 11 O 0.000000 12 O 3.627757 0.000000 13 O 4.222868 2.754056 0.000000 14 P 5.423236 4.262526 1.590292 0.000000 15 O 6.729307 5.049482 2.598817 1.471431 0.000000 16 O 5.604696 4.560038 2.496089 1.638466 2.628417 17 O 5.211192 5.140300 2.494984 1.637599 2.628880 18 H 3.344146 4.109209 6.213525 7.594188 8.753056 19 H 3.329655 2.411830 4.832471 6.406425 7.286568 20 H 2.042749 2.560205 4.046176 5.336786 6.563083 21 H 2.737169 2.081159 2.645665 4.159495 5.050761 22 H 3.145977 2.707881 2.084473 2.936814 4.271811 23 H 2.586331 3.370191 2.101757 2.941758 4.296023 24 H 6.393052 6.592537 9.112255 10.650900 11.595388 25 H 4.242068 6.003245 7.932501 9.356152 10.530395 26 H 2.889449 4.621385 6.165098 7.621968 8.682827 27 H 0.978424 4.015362 4.707678 5.967343 7.191424 28 H 4.336597 0.972002 2.291562 3.711141 4.283779 29 H 6.455415 5.516599 3.374947 2.196082 2.839806 30 H 6.075423 6.063005 3.374235 2.195843 2.838962 16 17 18 19 20 16 O 0.000000 17 O 2.610693 0.000000 18 H 7.413009 7.943448 0.000000 19 H 6.733318 6.919957 2.661331 0.000000 20 H 5.151577 5.700485 2.299511 2.611903 0.000000 21 H 4.950432 4.411075 4.620064 2.759492 3.056197 22 H 2.623710 3.437900 4.852474 4.393249 2.559934 23 H 3.384139 2.649663 5.378261 4.601261 3.232704 24 H 10.734588 11.069546 3.698845 4.344112 5.772363 25 H 9.419465 9.393971 2.535723 3.920568 4.346740 26 H 8.079169 7.547993 3.261405 2.736830 3.712652 27 H 6.351017 5.668086 3.602268 3.287716 2.769353 28 H 4.176585 4.781127 5.078823 3.257601 3.429429 29 H 0.967960 2.930767 8.301915 7.699309 6.049472 30 H 2.933958 0.967970 8.837445 7.883388 6.581095 21 22 23 24 25 21 H 0.000000 22 H 3.063319 0.000000 23 H 2.452468 1.795509 0.000000 24 H 6.973167 8.232575 8.533357 0.000000 25 H 5.783103 6.796222 6.750681 2.950330 0.000000 26 H 3.684947 5.597520 5.053076 4.416368 2.610243 27 H 2.759257 3.964786 3.137117 6.151975 3.944992 28 H 2.352794 2.890493 3.510143 7.455723 6.946134 29 H 5.878822 3.528927 4.190004 11.670924 10.314363 30 H 5.374676 4.244504 3.548156 12.018044 10.289509 26 27 28 29 30 26 H 0.000000 27 H 2.164601 0.000000 28 H 5.412267 4.709591 0.000000 29 H 9.000412 7.210457 5.098961 0.000000 30 H 8.467109 6.540990 5.664055 2.934778 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.487535 -0.873790 0.195999 2 6 0 -3.455346 0.204967 0.532308 3 6 0 -2.192758 0.062387 -0.356625 4 6 0 -0.873563 0.506630 0.322793 5 6 0 0.337534 -0.166768 -0.350001 6 6 0 1.638576 0.346438 0.248232 7 8 0 -5.758662 -0.377558 0.279278 8 8 0 -4.248668 -2.030585 -0.044473 9 8 0 -3.985542 1.513062 0.381417 10 8 0 -2.364754 0.828041 -1.552621 11 8 0 -0.738802 1.910468 0.290417 12 8 0 0.201569 -1.566500 -0.142038 13 8 0 2.704685 -0.441714 -0.374605 14 15 0 4.241491 -0.211105 -0.036852 15 8 0 5.195375 -1.096362 -0.723537 16 8 0 4.230635 -0.327619 1.597430 17 8 0 4.404174 1.384922 -0.365427 18 1 0 -3.174280 0.018418 1.583439 19 1 0 -2.089798 -0.991115 -0.627312 20 1 0 -0.890477 0.184779 1.372922 21 1 0 0.330700 0.066141 -1.426184 22 1 0 1.669015 0.171378 1.327316 23 1 0 1.783827 1.404362 0.027153 24 1 0 -6.370553 -1.109324 0.102395 25 1 0 -4.951618 1.449951 0.478145 26 1 0 -3.080097 1.458301 -1.341390 27 1 0 -1.206358 2.174113 -0.527627 28 1 0 1.010615 -1.980833 -0.486367 29 1 0 5.114670 -0.225156 1.978127 30 1 0 5.310462 1.697144 -0.230799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1870036 0.1390338 0.1323761 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1484.2256678897 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09378113 A.U. after 14 cycles Convg = 0.9371D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007100514 RMS 0.001522409 Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00237 0.00243 0.00283 0.00503 Eigenvalues --- 0.01214 0.01324 0.01345 0.01669 0.02171 Eigenvalues --- 0.02478 0.03120 0.04006 0.04256 0.04474 Eigenvalues --- 0.04535 0.04842 0.04885 0.05012 0.05285 Eigenvalues --- 0.05478 0.05562 0.05633 0.05696 0.05771 Eigenvalues --- 0.07049 0.07119 0.07652 0.08478 0.11469 Eigenvalues --- 0.13633 0.14067 0.14595 0.15129 0.15998 Eigenvalues --- 0.16000 0.16027 0.16073 0.16145 0.16280 Eigenvalues --- 0.16495 0.16881 0.17593 0.19366 0.19840 Eigenvalues --- 0.19933 0.21160 0.21351 0.21672 0.21930 Eigenvalues --- 0.21991 0.22738 0.23831 0.25099 0.26182 Eigenvalues --- 0.27413 0.27452 0.27925 0.33915 0.34175 Eigenvalues --- 0.34230 0.34342 0.34432 0.34462 0.34989 Eigenvalues --- 0.36426 0.41166 0.41319 0.41537 0.43282 Eigenvalues --- 0.48863 0.51288 0.51342 0.51571 0.52165 Eigenvalues --- 0.61958 0.77122 0.77207 0.84310 0.92549 Eigenvalues --- 0.95092 0.96177 0.98720 1.038941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.81650 0.94786 -0.48569 -0.16354 -0.19477 DIIS coeff's: 0.13897 -0.25411 0.11829 0.07649 Cosine: 0.696 > 0.410 Length: 0.976 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06906153 RMS(Int)= 0.00415258 Iteration 2 RMS(Cart)= 0.00519343 RMS(Int)= 0.00011360 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00011249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89210 0.00060 -0.00274 -0.00299 -0.00573 2.88637 R2 2.58343 -0.00396 0.00026 -0.00395 -0.00369 2.57974 R3 2.27793 -0.00116 -0.00123 0.00109 -0.00014 2.27779 R4 2.93039 -0.00253 0.00088 0.01251 0.01338 2.94377 R5 2.68247 0.00144 -0.00342 0.00300 -0.00042 2.68205 R6 2.08614 -0.00144 0.00018 -0.00189 -0.00171 2.08443 R7 2.92709 -0.00009 0.00132 0.00140 0.00272 2.92981 R8 2.70318 -0.00118 0.00113 0.00050 0.00163 2.70481 R9 2.06468 0.00021 0.00014 0.00031 0.00044 2.06513 R10 2.91096 -0.00127 0.00427 -0.00619 -0.00192 2.90904 R11 2.66577 0.00386 -0.00301 0.00357 0.00056 2.66632 R12 2.07581 -0.00000 0.00004 0.00163 0.00166 2.07747 R13 2.87460 0.00057 0.00086 0.00004 0.00090 2.87551 R14 2.68646 -0.00040 0.00017 -0.00006 0.00011 2.68657 R15 2.08081 0.00047 -0.00160 0.00160 0.00000 2.08082 R16 2.76811 -0.00341 0.00356 -0.00161 0.00195 2.77006 R17 2.06663 0.00008 -0.00059 0.00002 -0.00057 2.06607 R18 2.06073 -0.00012 -0.00029 -0.00018 -0.00047 2.06026 R19 1.83331 0.00483 -0.00640 0.00282 -0.00358 1.82973 R20 1.83862 -0.00158 0.00193 -0.00170 0.00023 1.83885 R21 1.84533 0.00137 0.00018 0.00360 0.00378 1.84910 R22 1.84895 -0.00261 0.00188 -0.00215 -0.00027 1.84868 R23 1.83682 -0.00065 0.00119 -0.00130 -0.00011 1.83670 R24 3.00522 -0.00140 -0.00229 -0.00515 -0.00745 2.99777 R25 2.78060 0.00257 -0.00449 0.00500 0.00051 2.78111 R26 3.09625 -0.00710 0.00150 -0.00263 -0.00113 3.09512 R27 3.09461 -0.00709 0.00139 -0.00335 -0.00196 3.09266 R28 1.82918 0.00250 -0.00525 0.00352 -0.00173 1.82745 R29 1.82920 0.00250 -0.00522 0.00352 -0.00169 1.82750 A1 1.93677 0.00021 0.00435 0.00835 0.01267 1.94944 A2 2.19768 -0.00048 -0.00213 -0.00916 -0.01133 2.18635 A3 2.14687 0.00031 -0.00203 0.00163 -0.00043 2.14644 A4 1.93730 0.00011 -0.00232 -0.00002 -0.00276 1.93454 A5 1.95442 0.00252 0.00207 0.01750 0.01953 1.97394 A6 1.83572 -0.00017 -0.00343 -0.00186 -0.00556 1.83016 A7 1.90488 -0.00325 0.00793 -0.00585 0.00203 1.90692 A8 1.89968 0.00088 -0.00689 0.00116 -0.00588 1.89380 A9 1.93054 0.00004 0.00243 -0.01122 -0.00857 1.92197 A10 1.99942 -0.00262 -0.00088 -0.00022 -0.00118 1.99824 A11 1.90940 -0.00232 -0.00226 -0.00690 -0.00926 1.90015 A12 1.88326 0.00133 0.00079 -0.00291 -0.00206 1.88121 A13 1.89192 0.00338 0.00302 -0.00078 0.00213 1.89404 A14 1.88069 0.00051 -0.00056 0.00161 0.00105 1.88174 A15 1.89684 -0.00018 0.00008 0.01008 0.01020 1.90703 A16 1.93119 -0.00077 0.00541 -0.00225 0.00319 1.93438 A17 1.93554 0.00115 0.00181 0.00288 0.00477 1.94031 A18 1.89883 0.00020 -0.00780 0.00241 -0.00528 1.89355 A19 1.92827 -0.00018 -0.00098 -0.00568 -0.00676 1.92151 A20 1.87713 0.00020 -0.00069 -0.00209 -0.00275 1.87437 A21 1.89125 -0.00061 0.00176 0.00487 0.00669 1.89794 A22 1.93177 0.00051 -0.00424 -0.00100 -0.00524 1.92653 A23 1.86642 0.00008 0.00150 0.00205 0.00355 1.86997 A24 1.90660 -0.00067 0.00243 -0.00676 -0.00437 1.90223 A25 1.93526 -0.00053 -0.00019 0.00103 0.00089 1.93616 A26 1.89474 0.00007 -0.00067 0.00178 0.00112 1.89586 A27 1.92906 0.00055 0.00117 0.00275 0.00392 1.93297 A28 1.84808 -0.00082 0.00423 -0.00436 -0.00013 1.84795 A29 1.93676 0.00018 0.00205 0.00046 0.00264 1.93939 A30 1.94066 0.00097 -0.00367 0.00390 0.00026 1.94093 A31 1.88932 0.00049 -0.00307 0.00345 0.00040 1.88972 A32 1.91648 -0.00042 -0.00150 -0.00397 -0.00553 1.91095 A33 1.93010 -0.00042 0.00175 0.00026 0.00209 1.93220 A34 1.87711 -0.00143 0.01015 -0.00676 0.00338 1.88050 A35 1.87604 0.00201 -0.00550 0.01295 0.00746 1.88350 A36 1.82625 0.00109 -0.00520 0.00678 0.00157 1.82783 A37 1.81491 0.00206 -0.00487 0.00971 0.00484 1.81974 A38 1.86322 0.00023 -0.00210 0.00271 0.00060 1.86383 A39 2.13531 0.00142 -0.00823 0.00781 -0.00042 2.13489 A40 2.02652 -0.00006 0.00170 0.00769 0.00924 2.03575 A41 1.76718 -0.00026 0.00272 -0.00289 0.00017 1.76735 A42 1.76676 -0.00029 0.00335 -0.00350 0.00018 1.76694 A43 2.01197 0.00020 -0.00342 -0.00271 -0.00616 2.00580 A44 2.01343 0.00028 -0.00333 -0.00260 -0.00597 2.00746 A45 1.84429 0.00003 -0.00068 0.00386 0.00373 1.84802 A46 1.95920 -0.00046 -0.00835 -0.00661 -0.01496 1.94424 A47 1.96002 -0.00042 -0.00815 -0.00585 -0.01400 1.94602 D1 -2.49752 0.00177 0.03776 0.13299 0.17076 -2.32676 D2 -0.36376 -0.00055 0.04760 0.13783 0.18543 -0.17833 D3 1.73393 0.00078 0.04963 0.13269 0.18224 1.91617 D4 0.70842 0.00099 0.03365 0.11858 0.15229 0.86071 D5 2.84218 -0.00133 0.04349 0.12342 0.16696 3.00914 D6 -1.34332 -0.00001 0.04552 0.11828 0.16377 -1.17954 D7 -3.09192 -0.00054 0.00286 -0.00039 0.00240 -3.08952 D8 -0.01247 0.00018 0.00677 0.01304 0.01989 0.00742 D9 -2.59183 0.00027 -0.00676 0.00443 -0.00242 -2.59425 D10 1.56333 -0.00054 -0.00812 0.01084 0.00260 1.56592 D11 -0.49747 0.00020 -0.00746 0.00426 -0.00330 -0.50077 D12 1.52906 -0.00074 -0.01313 -0.01365 -0.02679 1.50228 D13 -0.59897 -0.00155 -0.01449 -0.00724 -0.02177 -0.62074 D14 -2.65976 -0.00081 -0.01383 -0.01382 -0.02767 -2.68743 D15 -0.57947 0.00064 -0.01704 0.00286 -0.01404 -0.59351 D16 -2.70750 -0.00017 -0.01840 0.00926 -0.00903 -2.71653 D17 1.51489 0.00057 -0.01775 0.00268 -0.01493 1.49996 D18 0.42429 0.00088 -0.05794 -0.10334 -0.16154 0.26274 D19 2.57644 0.00043 -0.05465 -0.09561 -0.15005 2.42638 D20 -1.61717 -0.00052 -0.05651 -0.10477 -0.16123 -1.77840 D21 2.74226 0.00079 -0.01963 0.01470 -0.00499 2.73727 D22 -1.39475 0.00081 -0.01599 0.00788 -0.00807 -1.40282 D23 0.68369 0.00087 -0.01736 0.01710 -0.00029 0.68339 D24 -1.40338 -0.00147 -0.02117 0.00502 -0.01618 -1.41956 D25 0.74279 -0.00145 -0.01754 -0.00180 -0.01926 0.72354 D26 2.82122 -0.00139 -0.01890 0.00742 -0.01148 2.80975 D27 0.64647 0.00040 -0.01972 0.01739 -0.00238 0.64409 D28 2.79265 0.00042 -0.01609 0.01056 -0.00546 2.78719 D29 -1.41211 0.00048 -0.01745 0.01979 0.00232 -1.40979 D30 0.32876 -0.00137 -0.05431 -0.00866 -0.06291 0.26585 D31 -1.86264 0.00117 -0.05347 -0.00330 -0.05678 -1.91941 D32 2.38106 -0.00119 -0.05452 -0.01026 -0.06483 2.31623 D33 3.06887 0.00035 -0.02173 0.01575 -0.00597 3.06290 D34 -1.10454 0.00005 -0.02341 0.01770 -0.00573 -1.11027 D35 0.98354 0.00038 -0.01985 0.01844 -0.00143 0.98211 D36 0.91848 -0.00044 -0.02717 0.01759 -0.00954 0.90894 D37 3.02825 -0.00074 -0.02885 0.01954 -0.00930 3.01896 D38 -1.16685 -0.00041 -0.02530 0.02028 -0.00499 -1.17184 D39 -1.14252 0.00028 -0.02833 0.01613 -0.01221 -1.15473 D40 0.96725 -0.00002 -0.03002 0.01808 -0.01197 0.95528 D41 3.05534 0.00031 -0.02646 0.01882 -0.00767 3.04767 D42 -0.52891 -0.00151 0.04819 -0.03946 0.00874 -0.52016 D43 1.61896 -0.00183 0.05570 -0.04431 0.01137 1.63033 D44 -2.61189 -0.00206 0.05531 -0.04717 0.00814 -2.60375 D45 3.05512 0.00058 0.01098 0.04069 0.05166 3.10678 D46 1.00885 0.00038 0.01104 0.03887 0.04989 1.05873 D47 -1.14725 0.00010 0.00964 0.03541 0.04509 -1.10217 D48 0.98671 0.00050 0.01191 0.03813 0.05002 1.03673 D49 -1.05956 0.00029 0.01197 0.03630 0.04825 -1.01131 D50 3.06752 0.00001 0.01057 0.03284 0.04345 3.11097 D51 -1.13562 0.00011 0.01096 0.03290 0.04385 -1.09177 D52 3.10130 -0.00010 0.01102 0.03108 0.04208 -3.13981 D53 0.94520 -0.00038 0.00962 0.02762 0.03728 0.98248 D54 -3.04218 -0.00030 0.02053 0.00290 0.02344 -3.01874 D55 -0.93463 0.00006 0.01623 0.00355 0.01980 -0.91483 D56 1.16744 0.00016 0.01614 0.00829 0.02440 1.19185 D57 3.12903 0.00019 -0.00197 0.00251 0.00061 3.12964 D58 -1.07630 0.00021 0.00145 0.00246 0.00383 -1.07247 D59 1.03234 -0.00026 0.00079 0.00253 0.00333 1.03567 D60 3.12289 0.00003 -0.00261 -0.00513 -0.00775 3.11514 D61 0.93046 0.00001 -0.00104 -0.00413 -0.00560 0.92486 D62 -0.96634 0.00013 -0.00364 -0.00643 -0.00964 -0.97598 D63 3.12280 -0.00154 -0.02838 -0.10615 -0.13429 2.98850 D64 0.92070 -0.00139 -0.03022 -0.11207 -0.14234 0.77836 D65 -1.32449 -0.00193 -0.02299 -0.10982 -0.13299 -1.45748 D66 -3.11657 0.00152 0.02818 0.10653 0.13447 -2.98210 D67 -0.91391 0.00139 0.03050 0.11208 0.14264 -0.77127 D68 1.33041 0.00189 0.02323 0.10976 0.13317 1.46359 Item Value Threshold Converged? Maximum Force 0.007101 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.295732 0.001800 NO RMS Displacement 0.069003 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527402 0.000000 3 C 2.540208 1.557778 0.000000 4 C 3.872571 2.613955 1.550387 0.000000 5 C 4.910509 3.918849 2.543803 1.539395 0.000000 6 C 6.247577 5.105661 3.888878 2.513328 1.521653 7 O 1.365140 2.395440 3.598719 4.951447 6.099864 8 O 1.205355 2.431447 2.989164 4.248317 4.988195 9 O 2.459318 1.419279 2.428882 3.263192 4.694131 10 O 3.229229 2.432623 1.431325 2.421194 3.136688 11 O 4.679142 3.230809 2.444299 1.410958 2.419297 12 O 4.764089 4.131304 2.914527 2.383472 1.421669 13 O 7.246025 6.273540 4.927422 3.766010 2.384277 14 P 8.771194 7.736620 6.446504 5.171452 3.913806 15 O 9.763606 8.861103 7.498232 6.367336 4.966332 16 O 8.869514 7.798379 6.734650 5.333175 4.351123 17 O 9.180493 7.980859 6.710955 5.372925 4.351853 18 H 2.100908 1.103032 2.175816 2.672737 4.011823 19 H 2.538431 2.158913 1.092819 2.152836 2.583411 20 H 3.926167 2.698283 2.166448 1.099352 2.142454 21 H 5.170726 4.270121 2.739732 2.164563 1.101121 22 H 6.361547 5.207729 4.231401 2.773303 2.170164 23 H 6.652980 5.374877 4.196493 2.793503 2.168937 24 H 1.899161 3.229331 4.322038 5.721638 6.759997 25 H 2.385626 1.952163 3.171685 4.181260 5.575437 26 H 3.083341 2.268456 1.928272 2.954185 3.949479 27 H 4.546666 3.187134 2.345815 1.904733 2.812162 28 H 5.668895 5.091078 3.817663 3.224221 1.940126 29 H 9.814467 8.739795 7.698002 6.284422 5.315286 30 H 10.143562 8.930842 7.673877 6.324538 5.316176 6 7 8 9 10 6 C 0.000000 7 O 7.414791 0.000000 8 O 6.368684 2.260091 0.000000 9 O 5.729436 2.599233 3.598512 0.000000 10 O 4.424303 3.917018 3.820254 2.621360 0.000000 11 O 2.826781 5.504284 5.308422 3.270221 2.686970 12 O 2.425366 6.082331 4.501968 5.230222 3.808208 13 O 1.465853 8.470918 7.187931 7.000321 5.356312 14 P 2.674271 9.991825 8.721289 8.394340 6.848570 15 O 3.962769 11.016881 9.586184 9.599969 7.843534 16 O 2.992483 10.109425 8.815532 8.500965 7.405208 17 O 3.018851 10.282258 9.331973 8.373850 6.873868 18 H 5.002305 3.003362 2.754333 2.075598 3.336249 19 H 4.061841 3.772380 2.518190 3.309386 2.067634 20 H 2.770549 5.049258 4.232437 3.490441 3.338359 21 H 2.144321 6.268110 5.276676 4.902801 2.820256 22 H 1.093315 7.552753 6.456607 5.894144 5.024710 23 H 1.090245 7.702923 6.943674 5.736662 4.471666 24 H 8.125418 0.968251 2.318122 3.565571 4.646370 25 H 6.671218 2.004001 3.590961 0.973076 3.265383 26 H 5.140696 3.458933 3.930810 1.954940 0.978503 27 H 3.457871 5.234727 5.258464 3.004593 2.054518 28 H 2.513447 6.988431 5.319619 6.168538 4.555844 29 H 3.940057 11.055009 9.747293 9.426196 8.360841 30 H 3.964516 11.240026 10.294214 9.292718 7.811842 11 12 13 14 15 11 O 0.000000 12 O 3.625419 0.000000 13 O 4.190733 2.784463 0.000000 14 P 5.382990 4.285042 1.586352 0.000000 15 O 6.691844 5.092413 2.603084 1.471701 0.000000 16 O 5.591116 4.561487 2.492779 1.637869 2.623000 17 O 5.151344 5.160789 2.491343 1.636563 2.623253 18 H 3.363332 4.105900 6.228008 7.604818 8.780558 19 H 3.333769 2.427008 4.850125 6.419815 7.316817 20 H 2.048478 2.555574 4.062641 5.349325 6.589192 21 H 2.728386 2.083964 2.625523 4.139437 5.033899 22 H 3.165078 2.690588 2.085439 2.933108 4.270780 23 H 2.536759 3.371928 2.098511 2.935730 4.295272 24 H 6.382650 6.584038 9.100249 10.642001 11.598216 25 H 4.239271 6.001057 7.914049 9.333915 10.514455 26 H 2.943743 4.650844 6.189289 7.641583 8.704050 27 H 0.978279 4.023113 4.675039 5.924600 7.148902 28 H 4.329767 0.971942 2.320837 3.728971 4.327427 29 H 6.487418 5.495161 3.360405 2.184832 2.774392 30 H 6.047503 6.083733 3.359418 2.184859 2.774362 16 17 18 19 20 16 O 0.000000 17 O 2.613080 0.000000 18 H 7.437059 7.928080 0.000000 19 H 6.748163 6.921123 2.654821 0.000000 20 H 5.175415 5.691421 2.296908 2.609575 0.000000 21 H 4.933044 4.404455 4.617534 2.759664 3.052241 22 H 2.615836 3.441025 4.870246 4.405253 2.581789 23 H 3.375584 2.648374 5.348618 4.594440 3.203356 24 H 10.767147 11.024770 3.756645 4.295192 5.793384 25 H 9.437707 9.336695 2.593681 3.893787 4.362298 26 H 8.117002 7.559373 3.256843 2.729183 3.733212 27 H 6.335688 5.607150 3.621269 3.296309 2.774732 28 H 4.152311 4.807704 5.074177 3.281214 3.418979 29 H 0.967046 2.985731 8.344751 7.709612 6.094499 30 H 2.989625 0.967073 8.858573 7.886742 6.611815 21 22 23 24 25 21 H 0.000000 22 H 3.065576 0.000000 23 H 2.467221 1.796359 0.000000 24 H 6.909875 8.258421 8.486572 0.000000 25 H 5.744995 6.825611 6.702555 2.947573 0.000000 26 H 3.723398 5.656184 5.083778 4.268402 2.496974 27 H 2.759192 3.986426 3.102696 6.114925 3.918303 28 H 2.365587 2.847288 3.516368 7.448917 6.944383 29 H 5.866830 3.545727 4.229908 11.711384 10.365250 30 H 5.351799 4.293376 3.574577 11.988433 10.258162 26 27 28 29 30 26 H 0.000000 27 H 2.229072 0.000000 28 H 5.452980 4.717703 0.000000 29 H 9.065262 7.237625 5.036931 0.000000 30 H 8.482479 6.497118 5.677690 3.058086 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.501670 -0.862376 0.189200 2 6 0 -3.462441 0.196846 0.551152 3 6 0 -2.195198 0.058666 -0.344210 4 6 0 -0.871708 0.477610 0.346123 5 6 0 0.335718 -0.196670 -0.330047 6 6 0 1.634947 0.306192 0.281969 7 8 0 -5.749920 -0.323458 0.066532 8 8 0 -4.281457 -2.041485 0.070505 9 8 0 -3.961313 1.522076 0.454996 10 8 0 -2.368541 0.858584 -1.518423 11 8 0 -0.712895 1.879560 0.335290 12 8 0 0.193713 -1.598375 -0.139780 13 8 0 2.707793 -0.428840 -0.394386 14 15 0 4.240219 -0.190869 -0.060394 15 8 0 5.211390 -1.021650 -0.790143 16 8 0 4.247541 -0.387831 1.565573 17 8 0 4.376237 1.419702 -0.317098 18 1 0 -3.180748 -0.027842 1.593670 19 1 0 -2.103685 -0.991209 -0.633420 20 1 0 -0.898581 0.133184 1.389782 21 1 0 0.331973 0.053859 -1.402282 22 1 0 1.682273 0.076323 1.349798 23 1 0 1.763192 1.375404 0.111756 24 1 0 -6.367149 -1.046972 -0.115306 25 1 0 -4.932074 1.473846 0.408356 26 1 0 -3.117943 1.451265 -1.307247 27 1 0 -1.178426 2.168616 -0.475115 28 1 0 1.010813 -2.010366 -0.467321 29 1 0 5.149207 -0.406963 1.914583 30 1 0 5.299586 1.706016 -0.291000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925256 0.1389920 0.1322953 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1484.1069278833 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09488640 A.U. after 13 cycles Convg = 0.5024D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007050405 RMS 0.001474029 Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 6.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.00234 0.00254 0.00305 0.00515 Eigenvalues --- 0.01214 0.01326 0.01341 0.01773 0.02132 Eigenvalues --- 0.02477 0.02838 0.03996 0.04265 0.04516 Eigenvalues --- 0.04541 0.04835 0.04953 0.04987 0.05284 Eigenvalues --- 0.05478 0.05561 0.05611 0.05706 0.06069 Eigenvalues --- 0.07000 0.07148 0.07576 0.08421 0.11476 Eigenvalues --- 0.13611 0.14135 0.14537 0.15149 0.15999 Eigenvalues --- 0.16000 0.16030 0.16060 0.16123 0.16198 Eigenvalues --- 0.16518 0.17033 0.17760 0.19623 0.19872 Eigenvalues --- 0.20380 0.21245 0.21458 0.21713 0.22016 Eigenvalues --- 0.22537 0.23131 0.23851 0.25108 0.26412 Eigenvalues --- 0.27427 0.27671 0.28238 0.33820 0.34174 Eigenvalues --- 0.34221 0.34327 0.34367 0.34460 0.34846 Eigenvalues --- 0.36425 0.41097 0.41264 0.41739 0.42769 Eigenvalues --- 0.48814 0.51296 0.51378 0.51519 0.51993 Eigenvalues --- 0.62031 0.76950 0.77203 0.81761 0.92632 Eigenvalues --- 0.94844 0.96050 0.98720 1.036541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.47725 -0.31632 -0.59429 0.02159 0.03384 DIIS coeff's: 0.43157 0.02562 -0.12216 0.07663 -0.03375 Cosine: 0.829 > 0.000 Length: 1.516 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07808256 RMS(Int)= 0.00594490 Iteration 2 RMS(Cart)= 0.00808359 RMS(Int)= 0.00019787 Iteration 3 RMS(Cart)= 0.00007532 RMS(Int)= 0.00019334 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88637 0.00015 -0.01082 -0.00252 -0.01335 2.87303 R2 2.57974 -0.00309 -0.01889 -0.00164 -0.02053 2.55921 R3 2.27779 -0.00049 0.00355 -0.00197 0.00158 2.27937 R4 2.94377 -0.00339 0.00674 0.00206 0.00881 2.95258 R5 2.68205 0.00080 0.00487 0.00009 0.00496 2.68701 R6 2.08443 -0.00149 -0.00035 -0.00768 -0.00804 2.07639 R7 2.92981 -0.00183 -0.00334 -0.00148 -0.00482 2.92498 R8 2.70481 -0.00253 -0.00364 -0.00486 -0.00850 2.69632 R9 2.06513 0.00035 -0.00082 0.00160 0.00078 2.06591 R10 2.90904 -0.00002 -0.00415 0.00348 -0.00067 2.90837 R11 2.66632 0.00254 0.00380 0.00430 0.00811 2.67443 R12 2.07747 -0.00052 0.00116 -0.00150 -0.00034 2.07713 R13 2.87551 -0.00027 0.00108 -0.00001 0.00106 2.87657 R14 2.68657 -0.00063 0.00052 -0.00207 -0.00155 2.68502 R15 2.08082 0.00048 0.00030 0.00094 0.00124 2.08206 R16 2.77006 -0.00317 -0.01616 -0.00041 -0.01657 2.75349 R17 2.06607 0.00023 0.00079 0.00006 0.00085 2.06692 R18 2.06026 -0.00005 0.00107 -0.00061 0.00047 2.06073 R19 1.82973 0.00661 -0.00604 0.00746 0.00142 1.83115 R20 1.83885 -0.00149 -0.00095 -0.00180 -0.00275 1.83610 R21 1.84910 -0.00070 0.00062 0.00013 0.00074 1.84985 R22 1.84868 -0.00218 -0.00197 -0.00409 -0.00606 1.84262 R23 1.83670 -0.00052 -0.00086 -0.00026 -0.00112 1.83559 R24 2.99777 0.00148 -0.01662 0.00053 -0.01609 2.98168 R25 2.78111 0.00308 0.00299 0.00052 0.00351 2.78463 R26 3.09512 -0.00705 -0.02345 -0.00403 -0.02747 3.06765 R27 3.09266 -0.00697 -0.02374 -0.00440 -0.02814 3.06452 R28 1.82745 0.00364 -0.00504 0.00350 -0.00155 1.82591 R29 1.82750 0.00360 -0.00507 0.00351 -0.00156 1.82594 A1 1.94944 -0.00119 0.01130 0.00137 0.01197 1.96141 A2 2.18635 -0.00040 -0.00823 -0.00812 -0.01704 2.16931 A3 2.14644 0.00162 -0.00258 0.00905 0.00577 2.15221 A4 1.93454 -0.00030 0.00312 -0.00922 -0.00546 1.92908 A5 1.97394 0.00014 0.00278 -0.00177 0.00082 1.97476 A6 1.83016 0.00069 0.00417 0.00758 0.01234 1.84250 A7 1.90692 -0.00118 -0.00714 0.00588 -0.00130 1.90562 A8 1.89380 0.00030 0.00553 -0.00363 0.00238 1.89618 A9 1.92197 0.00046 -0.00902 0.00096 -0.00841 1.91356 A10 1.99824 -0.00235 -0.00395 -0.01453 -0.01857 1.97967 A11 1.90015 -0.00027 -0.00612 -0.00198 -0.00824 1.89191 A12 1.88121 0.00077 0.00886 -0.00139 0.00758 1.88879 A13 1.89404 0.00120 0.00541 -0.00022 0.00489 1.89893 A14 1.88174 0.00096 -0.00326 0.01396 0.01065 1.89239 A15 1.90703 -0.00026 -0.00054 0.00506 0.00448 1.91151 A16 1.93438 -0.00163 0.00366 -0.00178 0.00189 1.93627 A17 1.94031 -0.00047 0.00162 -0.00151 0.00009 1.94040 A18 1.89355 0.00106 -0.00250 0.00727 0.00474 1.89829 A19 1.92151 0.00187 -0.00603 0.00729 0.00126 1.92276 A20 1.87437 0.00021 0.00334 0.00268 0.00608 1.88045 A21 1.89794 -0.00102 -0.00008 -0.01410 -0.01422 1.88372 A22 1.92653 0.00152 0.00096 0.00508 0.00603 1.93257 A23 1.86997 -0.00044 0.00359 0.00299 0.00659 1.87656 A24 1.90223 -0.00038 -0.00414 -0.00193 -0.00602 1.89621 A25 1.93616 -0.00063 -0.00138 -0.00466 -0.00607 1.93009 A26 1.89586 -0.00041 0.00238 -0.00495 -0.00258 1.89328 A27 1.93297 0.00037 -0.00154 0.00371 0.00217 1.93514 A28 1.84795 -0.00097 0.00344 -0.00120 0.00224 1.85019 A29 1.93939 -0.00018 -0.00451 -0.00074 -0.00540 1.93399 A30 1.94093 0.00082 -0.00063 0.00543 0.00478 1.94571 A31 1.88972 0.00031 0.00455 -0.00339 0.00112 1.89084 A32 1.91095 0.00032 0.00007 0.00005 0.00023 1.91118 A33 1.93220 -0.00033 -0.00226 -0.00043 -0.00277 1.92943 A34 1.88050 -0.00191 -0.00446 -0.00172 -0.00619 1.87431 A35 1.88350 0.00033 0.00718 0.00346 0.01064 1.89414 A36 1.82783 0.00020 -0.00309 -0.00048 -0.00357 1.82426 A37 1.81974 0.00066 0.00990 -0.00064 0.00927 1.82901 A38 1.86383 0.00018 0.00221 -0.00026 0.00195 1.86578 A39 2.13489 0.00162 0.01585 -0.00080 0.01505 2.14993 A40 2.03575 -0.00042 0.00151 0.00126 0.00295 2.03871 A41 1.76735 0.00017 0.00235 0.00484 0.00680 1.77415 A42 1.76694 0.00006 0.00172 0.00488 0.00622 1.77316 A43 2.00580 0.00027 -0.00358 -0.00474 -0.00833 1.99748 A44 2.00746 0.00039 -0.00367 -0.00383 -0.00750 1.99995 A45 1.84802 -0.00054 0.00406 -0.00068 0.00279 1.85082 A46 1.94424 -0.00004 0.01139 -0.01660 -0.00522 1.93903 A47 1.94602 -0.00007 0.01204 -0.01630 -0.00426 1.94176 D1 -2.32676 0.00116 0.02857 0.16671 0.19497 -2.13178 D2 -0.17833 -0.00052 0.02383 0.16615 0.18976 0.01143 D3 1.91617 0.00056 0.01665 0.17125 0.18794 2.10412 D4 0.86071 0.00064 0.01490 0.11100 0.12592 0.98663 D5 3.00914 -0.00104 0.01016 0.11044 0.12070 3.12984 D6 -1.17954 0.00004 0.00298 0.11553 0.11888 -1.06066 D7 -3.08952 -0.00055 -0.00714 -0.02904 -0.03666 -3.12619 D8 0.00742 -0.00010 0.00577 0.02466 0.03090 0.03832 D9 -2.59425 -0.00067 -0.01654 0.02754 0.01129 -2.58295 D10 1.56592 -0.00042 -0.01604 0.03922 0.02335 1.58927 D11 -0.50077 -0.00039 -0.01700 0.03507 0.01832 -0.48245 D12 1.50228 0.00020 -0.01709 0.03203 0.01495 1.51723 D13 -0.62074 0.00045 -0.01659 0.04371 0.02701 -0.59373 D14 -2.68743 0.00048 -0.01755 0.03956 0.02198 -2.66545 D15 -0.59351 0.00016 -0.00494 0.02956 0.02448 -0.56903 D16 -2.71653 0.00041 -0.00444 0.04124 0.03654 -2.67999 D17 1.49996 0.00044 -0.00540 0.03709 0.03151 1.53147 D18 0.26274 0.00162 0.00980 -0.03904 -0.02888 0.23386 D19 2.42638 0.00044 0.01185 -0.04785 -0.03635 2.39004 D20 -1.77840 0.00036 0.00882 -0.04809 -0.03927 -1.81767 D21 2.73727 0.00015 0.02992 0.03688 0.06675 2.80402 D22 -1.40282 0.00107 0.02590 0.04391 0.06976 -1.33305 D23 0.68339 0.00020 0.02507 0.03026 0.05533 0.73872 D24 -1.41956 -0.00089 0.02310 0.02432 0.04739 -1.37216 D25 0.72354 0.00002 0.01908 0.03134 0.05041 0.77395 D26 2.80975 -0.00085 0.01825 0.01770 0.03597 2.84572 D27 0.64409 -0.00002 0.02353 0.03792 0.06146 0.70556 D28 2.78719 0.00090 0.01951 0.04494 0.06448 2.85167 D29 -1.40979 0.00002 0.01868 0.03130 0.05004 -1.35974 D30 0.26585 0.00000 0.05483 0.03057 0.08541 0.35126 D31 -1.91941 0.00230 0.06038 0.05005 0.11048 -1.80893 D32 2.31623 0.00062 0.06173 0.03064 0.09232 2.40855 D33 3.06290 -0.00010 0.01368 -0.01228 0.00138 3.06428 D34 -1.11027 -0.00026 0.01479 -0.01315 0.00163 -1.10864 D35 0.98211 -0.00028 0.01275 -0.00807 0.00465 0.98677 D36 0.90894 0.00032 0.01329 -0.01421 -0.00092 0.90802 D37 3.01896 0.00016 0.01440 -0.01508 -0.00067 3.01829 D38 -1.17184 0.00014 0.01236 -0.01000 0.00235 -1.16949 D39 -1.15473 0.00039 0.01478 -0.00289 0.01190 -1.14283 D40 0.95528 0.00023 0.01589 -0.00376 0.01215 0.96743 D41 3.04767 0.00021 0.01385 0.00132 0.01517 3.06284 D42 -0.52016 -0.00085 -0.10359 -0.05717 -0.16075 -0.68091 D43 1.63033 -0.00194 -0.10203 -0.05537 -0.15739 1.47294 D44 -2.60375 -0.00122 -0.10139 -0.05625 -0.15766 -2.76142 D45 3.10678 -0.00036 0.02454 -0.03481 -0.01023 3.09655 D46 1.05873 -0.00007 0.01961 -0.02969 -0.01005 1.04868 D47 -1.10217 -0.00011 0.02657 -0.03254 -0.00601 -1.10817 D48 1.03673 -0.00038 0.02037 -0.03882 -0.01842 1.01831 D49 -1.01131 -0.00009 0.01544 -0.03370 -0.01824 -1.02955 D50 3.11097 -0.00013 0.02240 -0.03655 -0.01419 3.09678 D51 -1.09177 -0.00017 0.02159 -0.03720 -0.01559 -1.10736 D52 -3.13981 0.00012 0.01666 -0.03208 -0.01542 3.12796 D53 0.98248 0.00007 0.02363 -0.03493 -0.01137 0.97111 D54 -3.01874 -0.00086 -0.02155 0.00245 -0.01911 -3.03785 D55 -0.91483 0.00035 -0.01899 0.00779 -0.01119 -0.92602 D56 1.19185 -0.00034 -0.01796 0.00091 -0.01703 1.17481 D57 3.12964 0.00045 0.00337 0.00701 0.01032 3.13996 D58 -1.07247 -0.00012 0.00191 0.00377 0.00578 -1.06669 D59 1.03567 -0.00014 0.00203 0.00122 0.00322 1.03889 D60 3.11514 0.00003 0.00053 -0.00555 -0.00501 3.11013 D61 0.92486 -0.00019 0.00221 -0.00397 -0.00138 0.92349 D62 -0.97598 0.00032 -0.00168 -0.00596 -0.00803 -0.98401 D63 2.98850 -0.00144 -0.02675 -0.12791 -0.15495 2.83355 D64 0.77836 -0.00119 -0.02851 -0.13020 -0.15861 0.61975 D65 -1.45748 -0.00147 -0.02407 -0.12115 -0.14502 -1.60250 D66 -2.98210 0.00147 0.02701 0.12796 0.15527 -2.82683 D67 -0.77127 0.00121 0.02829 0.13082 0.15901 -0.61226 D68 1.46359 0.00141 0.02389 0.12123 0.14492 1.60851 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.291735 0.001800 NO RMS Displacement 0.078211 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520340 0.000000 3 C 2.533501 1.562439 0.000000 4 C 3.850073 2.600004 1.547835 0.000000 5 C 4.921873 3.924740 2.543065 1.539042 0.000000 6 C 6.248723 5.104757 3.891351 2.518756 1.522217 7 O 1.354275 2.390277 3.512173 4.891531 6.029980 8 O 1.206189 2.415106 3.012688 4.229209 5.037013 9 O 2.456153 1.421904 2.433739 3.257718 4.680316 10 O 3.226937 2.425759 1.426830 2.419741 3.109046 11 O 4.629497 3.176419 2.445686 1.415249 2.423505 12 O 4.813653 4.179405 2.920442 2.388299 1.420849 13 O 7.256979 6.274175 4.922379 3.762484 2.379824 14 P 8.773026 7.733117 6.439970 5.170519 3.906289 15 O 9.768172 8.856909 7.483758 6.360854 4.954341 16 O 8.873794 7.810082 6.737056 5.342281 4.351420 17 O 9.195752 7.989616 6.733204 5.399343 4.361704 18 H 2.101283 1.098780 2.178565 2.646877 4.025400 19 H 2.535129 2.168984 1.093232 2.158851 2.615784 20 H 3.901314 2.701064 2.167605 1.099171 2.146587 21 H 5.187612 4.264890 2.736922 2.160274 1.101780 22 H 6.349996 5.205222 4.227008 2.771077 2.167132 23 H 6.647532 5.363597 4.207421 2.807189 2.173029 24 H 1.886120 3.220522 4.237393 5.657930 6.691041 25 H 2.391226 1.960562 3.169962 4.173614 5.561003 26 H 3.132632 2.268667 1.922125 2.900659 3.879302 27 H 4.606055 3.238913 2.408500 1.912712 2.743539 28 H 5.722062 5.135574 3.818378 3.228783 1.940314 29 H 9.803075 8.754059 7.696919 6.303616 5.306748 30 H 10.160566 8.950548 7.692148 6.362951 5.316793 6 7 8 9 10 6 C 0.000000 7 O 7.360400 0.000000 8 O 6.388132 2.254602 0.000000 9 O 5.715932 2.595522 3.594338 0.000000 10 O 4.410088 3.767820 3.887653 2.602484 0.000000 11 O 2.836732 5.417905 5.271366 3.215695 2.713188 12 O 2.420105 6.056593 4.582184 5.258341 3.772724 13 O 1.457086 8.400527 7.238355 6.977274 5.325578 14 P 2.670056 9.924377 8.750950 8.373393 6.822068 15 O 3.957771 10.933407 9.632280 9.572667 7.802815 16 O 2.997238 10.090388 8.809997 8.512167 7.391488 17 O 3.026905 10.225179 9.377587 8.365395 6.887533 18 H 5.000078 3.077212 2.703219 2.068652 3.321099 19 H 4.089182 3.668353 2.563035 3.314308 2.067240 20 H 2.776168 5.046205 4.162089 3.522630 3.342508 21 H 2.143390 6.155794 5.371956 4.856813 2.778418 22 H 1.093765 7.526412 6.430491 5.895142 5.010071 23 H 1.090493 7.637612 6.962211 5.709742 4.475984 24 H 8.069580 0.969003 2.308132 3.562849 4.511461 25 H 6.657836 2.027387 3.594745 0.971622 3.232885 26 H 5.062878 3.384272 4.042063 1.919700 0.978897 27 H 3.367611 5.230400 5.339588 3.057816 2.134267 28 H 2.512613 6.951862 5.418925 6.185624 4.506435 29 H 3.957605 11.032517 9.704731 9.460844 8.353686 30 H 3.985773 11.183206 10.337087 9.298120 7.805381 11 12 13 14 15 11 O 0.000000 12 O 3.633013 0.000000 13 O 4.195497 2.765764 0.000000 14 P 5.397170 4.255074 1.577836 0.000000 15 O 6.704327 5.051447 2.599659 1.473560 0.000000 16 O 5.611966 4.544752 2.481799 1.623331 2.605092 17 O 5.197617 5.145480 2.479505 1.621673 2.605738 18 H 3.267623 4.188380 6.236988 7.606551 8.789533 19 H 3.350045 2.452895 4.877718 6.438448 7.328933 20 H 2.041783 2.572925 4.058912 5.346401 6.581609 21 H 2.726120 2.085283 2.629190 4.137829 5.030071 22 H 3.165052 2.687600 2.078992 2.932258 4.269524 23 H 2.556022 3.370101 2.091221 2.937886 4.298290 24 H 6.298825 6.553197 9.030894 10.572835 11.513417 25 H 4.183255 6.032466 7.891024 9.312388 10.485704 26 H 2.866329 4.612075 6.104576 7.554550 8.612207 27 H 0.975073 3.984790 4.566812 5.817770 7.036099 28 H 4.336807 0.971351 2.305820 3.698829 4.283081 29 H 6.550144 5.432589 3.331477 2.167490 2.702738 30 H 6.115560 6.054994 3.329683 2.167836 2.704477 16 17 18 19 20 16 O 0.000000 17 O 2.592324 0.000000 18 H 7.456136 7.925615 0.000000 19 H 6.761692 6.968483 2.676666 0.000000 20 H 5.185201 5.711437 2.291832 2.599123 0.000000 21 H 4.934545 4.416293 4.617866 2.812208 3.053028 22 H 2.629871 3.449050 4.867794 4.412474 2.579483 23 H 3.383152 2.669791 5.320697 4.632494 3.212514 24 H 10.739788 10.968104 3.818400 4.186541 5.775227 25 H 9.452171 9.324740 2.606780 3.891697 4.394816 26 H 8.047241 7.493715 3.226294 2.750051 3.700938 27 H 6.256771 5.521888 3.630808 3.356784 2.797134 28 H 4.141333 4.782852 5.157914 3.308036 3.439942 29 H 0.966227 3.030476 8.367292 7.697605 6.111088 30 H 3.034810 0.966245 8.881781 7.920255 6.663085 21 22 23 24 25 21 H 0.000000 22 H 3.062910 0.000000 23 H 2.465962 1.795211 0.000000 24 H 6.807657 8.224271 8.423014 0.000000 25 H 5.695608 6.829532 6.673494 2.968399 0.000000 26 H 3.633776 5.584236 5.002202 4.222847 2.475097 27 H 2.658021 3.915696 3.002327 6.116596 3.968149 28 H 2.361794 2.857742 3.513149 7.409752 6.964681 29 H 5.861751 3.572582 4.284778 11.670598 10.400538 30 H 5.328683 4.346683 3.613486 11.927824 10.257651 26 27 28 29 30 26 H 0.000000 27 H 2.227084 0.000000 28 H 5.397759 4.653238 0.000000 29 H 9.011438 7.197398 4.963105 0.000000 30 H 8.403445 6.415532 5.627054 3.187610 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512164 -0.847802 0.226590 2 6 0 -3.467772 0.203363 0.566779 3 6 0 -2.201401 0.028303 -0.331484 4 6 0 -0.885359 0.435785 0.374052 5 6 0 0.332699 -0.185028 -0.332755 6 6 0 1.628839 0.305301 0.297119 7 8 0 -5.693287 -0.299643 -0.145608 8 8 0 -4.314148 -2.037242 0.256828 9 8 0 -3.951654 1.534180 0.437955 10 8 0 -2.363966 0.830362 -1.500294 11 8 0 -0.750872 1.843446 0.431798 12 8 0 0.222407 -1.596627 -0.214275 13 8 0 2.702853 -0.387723 -0.402388 14 15 0 4.229994 -0.174121 -0.068050 15 8 0 5.197198 -0.978242 -0.835701 16 8 0 4.255493 -0.440799 1.533023 17 8 0 4.384085 1.429012 -0.257902 18 1 0 -3.186453 0.012222 1.611596 19 1 0 -2.128355 -1.024202 -0.617932 20 1 0 -0.904353 0.055107 1.405023 21 1 0 0.320483 0.122308 -1.390731 22 1 0 1.674541 0.031709 1.355127 23 1 0 1.749985 1.382101 0.174648 24 1 0 -6.305032 -1.027971 -0.330734 25 1 0 -4.919780 1.504583 0.361100 26 1 0 -3.043072 1.490421 -1.252551 27 1 0 -1.086455 2.161065 -0.426846 28 1 0 1.039769 -1.975241 -0.577722 29 1 0 5.154066 -0.615565 1.842246 30 1 0 5.310832 1.681959 -0.361766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013719 0.1392829 0.1327648 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1487.3278270846 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09669087 A.U. after 13 cycles Convg = 0.5109D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008382297 RMS 0.001337751 Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 6.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00234 0.00254 0.00302 0.00462 Eigenvalues --- 0.00936 0.01324 0.01329 0.01830 0.02471 Eigenvalues --- 0.02504 0.02646 0.03979 0.04325 0.04503 Eigenvalues --- 0.04524 0.04727 0.04957 0.05070 0.05283 Eigenvalues --- 0.05478 0.05551 0.05613 0.05733 0.05999 Eigenvalues --- 0.07020 0.07212 0.07524 0.08371 0.11485 Eigenvalues --- 0.13613 0.14275 0.14497 0.15390 0.15990 Eigenvalues --- 0.16000 0.16021 0.16033 0.16145 0.16390 Eigenvalues --- 0.16544 0.16903 0.17662 0.19319 0.19798 Eigenvalues --- 0.20013 0.21214 0.21471 0.21753 0.22041 Eigenvalues --- 0.22712 0.23072 0.24128 0.25152 0.26334 Eigenvalues --- 0.27359 0.27675 0.28097 0.33453 0.34189 Eigenvalues --- 0.34211 0.34306 0.34392 0.34460 0.34800 Eigenvalues --- 0.37511 0.40785 0.41258 0.41610 0.42521 Eigenvalues --- 0.50276 0.51206 0.51307 0.51419 0.52006 Eigenvalues --- 0.63590 0.75831 0.77202 0.78686 0.92025 Eigenvalues --- 0.94060 0.96522 0.98723 1.030401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10059 0.32202 -0.10415 -0.96401 0.28209 DIIS coeff's: 0.03647 0.49349 -0.05901 -0.42567 0.38979 DIIS coeff's: -0.07162 Cosine: 0.634 > 0.000 Length: 1.369 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07824974 RMS(Int)= 0.00545703 Iteration 2 RMS(Cart)= 0.00611863 RMS(Int)= 0.00018165 Iteration 3 RMS(Cart)= 0.00004449 RMS(Int)= 0.00017834 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017834 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87303 0.00293 -0.00642 0.00316 -0.00326 2.86976 R2 2.55921 0.00384 -0.01043 -0.00056 -0.01099 2.54822 R3 2.27937 0.00113 0.00225 -0.00071 0.00154 2.28091 R4 2.95258 -0.00215 0.00832 0.00056 0.00888 2.96147 R5 2.68701 -0.00008 0.00381 -0.00012 0.00369 2.69070 R6 2.07639 0.00020 -0.00093 -0.00488 -0.00580 2.07059 R7 2.92498 -0.00154 -0.00402 -0.00132 -0.00534 2.91964 R8 2.69632 -0.00141 -0.00386 -0.00511 -0.00897 2.68735 R9 2.06591 -0.00019 -0.00075 0.00038 -0.00037 2.06554 R10 2.90837 -0.00042 -0.00437 0.00209 -0.00227 2.90610 R11 2.67443 0.00017 0.00274 0.00289 0.00562 2.68006 R12 2.07713 -0.00110 0.00131 -0.00448 -0.00316 2.07397 R13 2.87657 0.00031 -0.00045 0.00288 0.00243 2.87901 R14 2.68502 -0.00076 -0.00026 -0.00289 -0.00315 2.68187 R15 2.08206 0.00035 0.00099 0.00067 0.00167 2.08373 R16 2.75349 0.00033 -0.00857 -0.00205 -0.01062 2.74287 R17 2.06692 0.00026 0.00052 0.00063 0.00115 2.06806 R18 2.06073 0.00007 0.00049 -0.00002 0.00047 2.06120 R19 1.83115 0.00628 0.00038 0.00775 0.00813 1.83928 R20 1.83610 -0.00072 -0.00160 -0.00142 -0.00302 1.83308 R21 1.84985 -0.00021 0.00105 -0.00019 0.00086 1.85070 R22 1.84262 -0.00013 -0.00218 -0.00261 -0.00479 1.83783 R23 1.83559 -0.00003 -0.00134 0.00048 -0.00086 1.83473 R24 2.98168 0.00838 -0.00912 0.00583 -0.00329 2.97839 R25 2.78463 0.00210 0.00494 -0.00013 0.00480 2.78943 R26 3.06765 0.00078 -0.01195 -0.00638 -0.01833 3.04932 R27 3.06452 0.00129 -0.01246 -0.00600 -0.01847 3.04605 R28 1.82591 0.00427 0.00096 0.00271 0.00367 1.82958 R29 1.82594 0.00422 0.00091 0.00271 0.00362 1.82956 A1 1.96141 -0.00118 0.00882 -0.00107 0.00700 1.96842 A2 2.16931 0.00092 -0.00905 -0.00003 -0.00983 2.15948 A3 2.15221 0.00030 0.00046 0.00267 0.00238 2.15459 A4 1.92908 -0.00035 0.00011 -0.01142 -0.01062 1.91846 A5 1.97476 0.00089 0.00647 -0.00597 0.00033 1.97510 A6 1.84250 0.00037 0.00395 0.01046 0.01499 1.85749 A7 1.90562 -0.00194 -0.01002 0.00219 -0.00783 1.89779 A8 1.89618 0.00039 0.00771 -0.00502 0.00309 1.89927 A9 1.91356 0.00075 -0.00886 0.01009 0.00081 1.91437 A10 1.97967 -0.00125 -0.00407 -0.00688 -0.01118 1.96850 A11 1.89191 0.00026 -0.00891 0.01220 0.00313 1.89504 A12 1.88879 0.00081 0.00961 -0.00234 0.00732 1.89612 A13 1.89893 0.00108 0.00015 0.01444 0.01433 1.91326 A14 1.89239 -0.00001 0.00060 -0.00270 -0.00205 1.89034 A15 1.91151 -0.00093 0.00349 -0.01556 -0.01199 1.89952 A16 1.93627 -0.00186 0.00095 -0.00630 -0.00537 1.93089 A17 1.94040 -0.00081 -0.00330 0.00438 0.00102 1.94142 A18 1.89829 0.00140 0.00134 0.01086 0.01223 1.91052 A19 1.92276 0.00226 -0.00444 0.01193 0.00740 1.93017 A20 1.88045 0.00002 0.00366 0.00159 0.00532 1.88577 A21 1.88372 -0.00097 0.00225 -0.02304 -0.02080 1.86292 A22 1.93257 0.00085 0.00291 0.00394 0.00686 1.93942 A23 1.87656 -0.00121 0.00247 -0.00463 -0.00215 1.87441 A24 1.89621 0.00020 -0.00435 0.00186 -0.00245 1.89375 A25 1.93009 0.00046 -0.00091 -0.00171 -0.00262 1.92747 A26 1.89328 -0.00035 0.00147 -0.00168 -0.00019 1.89309 A27 1.93514 0.00006 -0.00177 0.00238 0.00064 1.93578 A28 1.85019 -0.00106 -0.00075 -0.00094 -0.00169 1.84850 A29 1.93399 0.00019 -0.00350 0.00174 -0.00190 1.93209 A30 1.94571 0.00035 0.00225 0.00273 0.00492 1.95063 A31 1.89084 0.00042 0.00332 -0.00065 0.00267 1.89351 A32 1.91118 0.00047 -0.00015 0.00090 0.00083 1.91201 A33 1.92943 -0.00038 -0.00082 -0.00372 -0.00466 1.92477 A34 1.87431 -0.00057 -0.01008 0.00314 -0.00693 1.86737 A35 1.89414 -0.00150 0.00981 -0.01032 -0.00051 1.89363 A36 1.82426 -0.00056 -0.00410 -0.00360 -0.00769 1.81657 A37 1.82901 -0.00085 0.00706 -0.00463 0.00243 1.83145 A38 1.86578 -0.00033 0.00283 -0.00390 -0.00107 1.86471 A39 2.14993 0.00061 0.01347 -0.00176 0.01171 2.16164 A40 2.03871 -0.00073 0.00490 -0.00443 0.00059 2.03930 A41 1.77415 -0.00013 -0.00022 0.00467 0.00417 1.77832 A42 1.77316 -0.00013 -0.00100 0.00503 0.00376 1.77692 A43 1.99748 0.00086 -0.00275 -0.00025 -0.00298 1.99449 A44 1.99995 0.00077 -0.00257 -0.00042 -0.00296 1.99699 A45 1.85082 -0.00086 0.00271 -0.00375 -0.00146 1.84936 A46 1.93903 -0.00006 0.00423 -0.01502 -0.01079 1.92823 A47 1.94176 -0.00016 0.00485 -0.01528 -0.01043 1.93133 D1 -2.13178 -0.00041 0.07696 0.05133 0.12819 -2.00359 D2 0.01143 -0.00257 0.06920 0.04132 0.11043 0.12185 D3 2.10412 -0.00090 0.06420 0.05715 0.12154 2.22565 D4 0.98663 0.00184 0.06485 0.12538 0.19014 1.17677 D5 3.12984 -0.00031 0.05710 0.11538 0.17238 -2.98097 D6 -1.06066 0.00135 0.05209 0.13120 0.18349 -0.87717 D7 -3.12619 0.00088 -0.00452 0.02992 0.02537 -3.10082 D8 0.03832 -0.00136 0.00702 -0.04325 -0.03620 0.00213 D9 -2.58295 -0.00017 -0.02319 -0.00100 -0.02387 -2.60682 D10 1.58927 -0.00091 -0.01367 -0.02346 -0.03695 1.55232 D11 -0.48245 -0.00041 -0.01833 -0.01040 -0.02849 -0.51094 D12 1.51723 0.00030 -0.02470 0.01290 -0.01176 1.50547 D13 -0.59373 -0.00044 -0.01518 -0.00956 -0.02485 -0.61858 D14 -2.66545 0.00006 -0.01984 0.00350 -0.01639 -2.68184 D15 -0.56903 0.00031 -0.01222 0.00238 -0.00998 -0.57901 D16 -2.67999 -0.00044 -0.00271 -0.02008 -0.02306 -2.70305 D17 1.53147 0.00007 -0.00737 -0.00702 -0.01461 1.51687 D18 0.23386 0.00102 -0.02685 -0.02872 -0.05521 0.17865 D19 2.39004 -0.00025 -0.02792 -0.04605 -0.07438 2.31566 D20 -1.81767 -0.00051 -0.03002 -0.04485 -0.07483 -1.89251 D21 2.80402 -0.00030 0.04531 0.02548 0.07075 2.87477 D22 -1.33305 0.00072 0.03772 0.03942 0.07716 -1.25589 D23 0.73872 -0.00008 0.03926 0.02056 0.05985 0.79857 D24 -1.37216 -0.00001 0.03079 0.04669 0.07746 -1.29470 D25 0.77395 0.00100 0.02321 0.06064 0.08387 0.85782 D26 2.84572 0.00020 0.02475 0.04177 0.06656 2.91228 D27 0.70556 -0.00052 0.03538 0.03470 0.07002 0.77558 D28 2.85167 0.00050 0.02779 0.04865 0.07643 2.92810 D29 -1.35974 -0.00030 0.02934 0.02978 0.05912 -1.30062 D30 0.35126 -0.00040 0.02975 0.02313 0.05302 0.40428 D31 -1.80893 0.00029 0.04101 0.01480 0.05572 -1.75321 D32 2.40855 0.00020 0.03830 0.01859 0.05684 2.46539 D33 3.06428 -0.00040 0.01955 -0.00479 0.01476 3.07904 D34 -1.10864 -0.00009 0.02173 -0.00746 0.01427 -1.09437 D35 0.98677 -0.00061 0.01867 -0.00623 0.01244 0.99920 D36 0.90802 0.00033 0.02638 -0.01438 0.01200 0.92002 D37 3.01829 0.00064 0.02856 -0.01705 0.01152 3.02980 D38 -1.16949 0.00013 0.02550 -0.01582 0.00968 -1.15981 D39 -1.14283 0.00024 0.02405 0.00576 0.02981 -1.11302 D40 0.96743 0.00055 0.02623 0.00309 0.02932 0.99676 D41 3.06284 0.00003 0.02317 0.00432 0.02749 3.09032 D42 -0.68091 0.00027 -0.08245 -0.05631 -0.13878 -0.81969 D43 1.47294 -0.00107 -0.08680 -0.05290 -0.13969 1.33325 D44 -2.76142 -0.00036 -0.08359 -0.05776 -0.14135 -2.90277 D45 3.09655 -0.00049 0.00666 -0.01048 -0.00380 3.09275 D46 1.04868 -0.00048 0.00500 -0.01007 -0.00501 1.04367 D47 -1.10817 -0.00038 0.00739 -0.00848 -0.00114 -1.10931 D48 1.01831 0.00018 0.00231 -0.00613 -0.00382 1.01450 D49 -1.02955 0.00019 0.00065 -0.00572 -0.00503 -1.03458 D50 3.09678 0.00030 0.00304 -0.00413 -0.00116 3.09562 D51 -1.10736 0.00004 0.00406 -0.00691 -0.00284 -1.11020 D52 3.12796 0.00006 0.00240 -0.00650 -0.00406 3.12390 D53 0.97111 0.00016 0.00479 -0.00491 -0.00018 0.97092 D54 -3.03785 -0.00050 -0.01606 -0.00192 -0.01799 -3.05584 D55 -0.92602 0.00005 -0.01150 -0.00102 -0.01251 -0.93854 D56 1.17481 -0.00004 -0.01138 -0.00271 -0.01407 1.16074 D57 3.13996 0.00008 0.00503 0.00302 0.00801 -3.13522 D58 -1.06669 -0.00006 0.00194 0.00422 0.00624 -1.06045 D59 1.03889 0.00002 0.00290 -0.00017 0.00269 1.04159 D60 3.11013 0.00005 -0.00166 -0.00389 -0.00554 3.10458 D61 0.92349 -0.00050 -0.00116 -0.00445 -0.00530 0.91819 D62 -0.98401 0.00049 -0.00248 -0.00328 -0.00607 -0.99008 D63 2.83355 -0.00109 -0.06112 -0.11057 -0.17190 2.66166 D64 0.61975 -0.00060 -0.06566 -0.10826 -0.17387 0.44588 D65 -1.60250 -0.00153 -0.06234 -0.10458 -0.16677 -1.76927 D66 -2.82683 0.00109 0.06147 0.11031 0.17198 -2.65485 D67 -0.61226 0.00055 0.06557 0.10816 0.17367 -0.43858 D68 1.60851 0.00153 0.06213 0.10457 0.16655 1.77506 Item Value Threshold Converged? Maximum Force 0.008382 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.382039 0.001800 NO RMS Displacement 0.078748 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518613 0.000000 3 C 2.526616 1.567140 0.000000 4 C 3.842543 2.592004 1.545009 0.000000 5 C 4.936577 3.927763 2.535041 1.537841 0.000000 6 C 6.261420 5.107747 3.890424 2.524772 1.523504 7 O 1.348459 2.389653 3.447056 4.844548 5.967960 8 O 1.207005 2.408036 3.075112 4.265894 5.146807 9 O 2.456570 1.423858 2.432429 3.236635 4.644911 10 O 3.197480 2.428640 1.422086 2.425903 3.064457 11 O 4.582768 3.123706 2.446566 1.418225 2.431126 12 O 4.853300 4.205721 2.900240 2.384116 1.419183 13 O 7.271803 6.273900 4.909322 3.759612 2.374921 14 P 8.788913 7.737551 6.432273 5.175732 3.904077 15 O 9.780025 8.855806 7.464224 6.359096 4.946559 16 O 8.901267 7.831601 6.736121 5.355830 4.354306 17 O 9.218801 8.002780 6.752891 5.424729 4.372656 18 H 2.108990 1.095709 2.182747 2.641387 4.046529 19 H 2.540713 2.178442 1.093037 2.154707 2.630881 20 H 3.918125 2.722256 2.172926 1.097496 2.148296 21 H 5.196585 4.255624 2.732005 2.158045 1.102662 22 H 6.363760 5.214660 4.222406 2.775257 2.167358 23 H 6.652533 5.358543 4.219696 2.819657 2.177845 24 H 1.879574 3.219286 4.189197 5.622028 6.651392 25 H 2.385767 1.960787 3.145592 4.145420 5.512674 26 H 3.125075 2.275610 1.912895 2.875873 3.807299 27 H 4.642277 3.271468 2.464930 1.915228 2.683571 28 H 5.760811 5.157672 3.794414 3.225058 1.937799 29 H 9.794032 8.758201 7.669498 6.307159 5.281750 30 H 10.165966 8.955156 7.687268 6.382099 5.300505 6 7 8 9 10 6 C 0.000000 7 O 7.314118 0.000000 8 O 6.469922 2.251545 0.000000 9 O 5.686985 2.606347 3.587799 0.000000 10 O 4.394681 3.642785 3.954182 2.609943 0.000000 11 O 2.860331 5.338160 5.262473 3.139711 2.767276 12 O 2.417643 6.017696 4.725307 5.250374 3.689942 13 O 1.451464 8.334429 7.352695 6.934464 5.275320 14 P 2.671995 9.867002 8.853042 8.340682 6.786115 15 O 3.958573 10.855929 9.750824 9.528801 7.739505 16 O 3.002898 10.075911 8.881115 8.513832 7.372003 17 O 3.037174 10.177434 9.481993 8.340516 6.901484 18 H 5.015989 3.125267 2.647000 2.068580 3.325436 19 H 4.096739 3.605225 2.668235 3.320996 2.054429 20 H 2.772575 5.059740 4.170445 3.546115 3.356852 21 H 2.145022 6.056803 5.515811 4.790171 2.718258 22 H 1.094371 7.508807 6.475433 5.889521 5.000430 23 H 1.090741 7.585141 7.033634 5.669571 4.495958 24 H 8.040191 0.973306 2.299470 3.573884 4.412159 25 H 6.621915 2.044418 3.576322 0.970024 3.187010 26 H 5.010495 3.298829 4.108668 1.926717 0.979351 27 H 3.296910 5.217539 5.429684 3.066692 2.248458 28 H 2.513410 6.899611 5.577992 6.166368 4.407596 29 H 3.961687 10.990252 9.718529 9.467489 8.316139 30 H 3.995354 11.109151 10.426589 9.264211 7.773927 11 12 13 14 15 11 O 0.000000 12 O 3.636780 0.000000 13 O 4.211540 2.756466 0.000000 14 P 5.429465 4.240860 1.576096 0.000000 15 O 6.731576 5.028251 2.600770 1.476102 0.000000 16 O 5.652453 4.537701 2.477077 1.613631 2.596388 17 O 5.253919 5.141222 2.474315 1.611901 2.596996 18 H 3.196696 4.251193 6.258622 7.631878 8.816248 19 H 3.357888 2.438972 4.882410 6.439312 7.321602 20 H 2.027896 2.586105 4.052487 5.344331 6.576783 21 H 2.728083 2.084960 2.626871 4.136860 5.023323 22 H 3.187327 2.685837 2.076515 2.937173 4.274115 23 H 2.588185 3.370340 2.087106 2.944710 4.306263 24 H 6.231980 6.533487 8.988031 10.535027 11.458876 25 H 4.102001 6.015292 7.835982 9.269243 10.426508 26 H 2.852394 4.534419 6.021274 7.484294 8.518516 27 H 0.972537 3.941229 4.477751 5.737894 6.947878 28 H 4.343115 0.970896 2.300122 3.684721 4.257892 29 H 6.616293 5.357283 3.296668 2.152754 2.642109 30 H 6.175423 6.021365 3.294164 2.153280 2.644786 16 17 18 19 20 16 O 0.000000 17 O 2.575351 0.000000 18 H 7.500611 7.946204 0.000000 19 H 6.750075 6.999712 2.680528 0.000000 20 H 5.192886 5.720643 2.320874 2.579782 0.000000 21 H 4.936082 4.428732 4.624002 2.859591 3.053649 22 H 2.643254 3.458756 4.892074 4.396955 2.573424 23 H 3.389440 2.690722 5.315367 4.657735 3.205676 24 H 10.734233 10.940726 3.851198 4.139671 5.786098 25 H 9.455358 9.286556 2.631287 3.877667 4.425677 26 H 8.005375 7.457932 3.228724 2.749292 3.705078 27 H 6.199315 5.461438 3.640669 3.414732 2.801195 28 H 4.137603 4.772879 5.221031 3.297223 3.454404 29 H 0.968170 3.085051 8.398062 7.635035 6.105937 30 H 3.089353 0.968161 8.912129 7.919489 6.688469 21 22 23 24 25 21 H 0.000000 22 H 3.064110 0.000000 23 H 2.471703 1.793011 0.000000 24 H 6.743113 8.213508 8.388945 0.000000 25 H 5.604284 6.826781 6.624114 2.980757 0.000000 26 H 3.530739 5.550573 4.966760 4.167084 2.433668 27 H 2.576525 3.864498 2.928787 6.123458 3.960195 28 H 2.355054 2.864776 3.513736 7.380514 6.933287 29 H 5.839393 3.583279 4.328449 11.626279 10.406223 30 H 5.285003 4.391977 3.637756 11.871314 10.206010 26 27 28 29 30 26 H 0.000000 27 H 2.279151 0.000000 28 H 5.300568 4.590400 0.000000 29 H 8.965058 7.163443 4.875201 0.000000 30 H 8.329504 6.336893 5.575983 3.336819 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.530634 -0.818780 0.221165 2 6 0 -3.472390 0.211570 0.574276 3 6 0 -2.197447 -0.007812 -0.310213 4 6 0 -0.893029 0.405274 0.407357 5 6 0 0.332479 -0.168216 -0.323528 6 6 0 1.628332 0.304661 0.323171 7 8 0 -5.634646 -0.267986 -0.323008 8 8 0 -4.416073 -1.999893 0.441866 9 8 0 -3.919268 1.553178 0.407667 10 8 0 -2.342252 0.744507 -1.508285 11 8 0 -0.792512 1.815537 0.518786 12 8 0 0.237325 -1.583023 -0.265683 13 8 0 2.698963 -0.350603 -0.405613 14 15 0 4.228701 -0.162509 -0.076064 15 8 0 5.185728 -0.941436 -0.886156 16 8 0 4.271927 -0.493980 1.502564 17 8 0 4.398387 1.435778 -0.198164 18 1 0 -3.208820 0.037946 1.623544 19 1 0 -2.127757 -1.068283 -0.565701 20 1 0 -0.896241 0.006853 1.429975 21 1 0 0.314117 0.185115 -1.367886 22 1 0 1.676407 -0.011897 1.369654 23 1 0 1.745652 1.386581 0.249675 24 1 0 -6.265841 -0.992019 -0.480148 25 1 0 -4.876648 1.541561 0.251990 26 1 0 -2.981781 1.447665 -1.272281 27 1 0 -1.013114 2.153231 -0.366158 28 1 0 1.051872 -1.936019 -0.658808 29 1 0 5.142780 -0.834607 1.753443 30 1 0 5.304343 1.664690 -0.451499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091249 0.1390342 0.1329777 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1488.7802371352 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09731054 A.U. after 13 cycles Convg = 0.5292D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011226857 RMS 0.001581483 Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.13D-01 RLast= 6.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00234 0.00257 0.00303 0.00457 Eigenvalues --- 0.00874 0.01324 0.01332 0.01831 0.02377 Eigenvalues --- 0.02484 0.03329 0.03969 0.04356 0.04470 Eigenvalues --- 0.04524 0.04721 0.04958 0.05258 0.05305 Eigenvalues --- 0.05478 0.05540 0.05633 0.05731 0.06036 Eigenvalues --- 0.07063 0.07247 0.07464 0.08348 0.11477 Eigenvalues --- 0.13616 0.14315 0.14466 0.15377 0.15976 Eigenvalues --- 0.16000 0.16010 0.16034 0.16154 0.16434 Eigenvalues --- 0.16630 0.16810 0.17767 0.19283 0.19755 Eigenvalues --- 0.19944 0.21232 0.21519 0.21893 0.22042 Eigenvalues --- 0.22638 0.23074 0.24613 0.25041 0.26340 Eigenvalues --- 0.27331 0.27687 0.28080 0.33257 0.34192 Eigenvalues --- 0.34210 0.34301 0.34386 0.34464 0.34759 Eigenvalues --- 0.37318 0.40836 0.41262 0.41610 0.42554 Eigenvalues --- 0.50882 0.51287 0.51381 0.51509 0.52323 Eigenvalues --- 0.63785 0.76115 0.77202 0.78931 0.91220 Eigenvalues --- 0.93759 0.96543 0.98719 1.029821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.82760 0.28744 -0.25435 0.11641 -0.01223 DIIS coeff's: 0.17707 0.00575 -0.16675 0.04127 -0.18837 DIIS coeff's: 0.20120 -0.03502 Cosine: 0.907 > 0.000 Length: 1.081 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02067417 RMS(Int)= 0.00017223 Iteration 2 RMS(Cart)= 0.00025420 RMS(Int)= 0.00004285 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86976 0.00272 0.00601 0.00440 0.01041 2.88017 R2 2.54822 0.00770 0.01158 0.00142 0.01300 2.56122 R3 2.28091 0.00149 -0.00116 0.00078 -0.00039 2.28052 R4 2.96147 -0.00273 -0.00523 -0.00207 -0.00730 2.95417 R5 2.69070 -0.00032 -0.00141 0.00005 -0.00136 2.68934 R6 2.07059 0.00075 0.00033 0.00125 0.00157 2.07216 R7 2.91964 -0.00157 0.00072 -0.00418 -0.00346 2.91618 R8 2.68735 0.00015 0.00180 -0.00142 0.00039 2.68774 R9 2.06554 0.00016 0.00057 -0.00039 0.00019 2.06573 R10 2.90610 0.00007 0.00038 -0.00039 -0.00001 2.90609 R11 2.68006 0.00024 -0.00088 0.00098 0.00010 2.68016 R12 2.07397 -0.00049 0.00014 -0.00202 -0.00188 2.07209 R13 2.87901 0.00007 -0.00142 0.00175 0.00032 2.87933 R14 2.68187 0.00027 -0.00002 -0.00022 -0.00024 2.68163 R15 2.08373 -0.00015 0.00036 -0.00048 -0.00011 2.08361 R16 2.74287 0.00217 0.00920 -0.00170 0.00750 2.75037 R17 2.06806 0.00012 -0.00027 0.00035 0.00008 2.06814 R18 2.06120 0.00032 -0.00048 0.00082 0.00034 2.06155 R19 1.83928 0.00247 0.00606 0.00061 0.00667 1.84595 R20 1.83308 0.00076 -0.00022 0.00110 0.00088 1.83396 R21 1.85070 -0.00039 -0.00027 -0.00002 -0.00029 1.85042 R22 1.83783 0.00153 0.00029 0.00198 0.00227 1.84010 R23 1.83473 0.00042 -0.00018 0.00076 0.00058 1.83530 R24 2.97839 0.01123 0.01006 0.00688 0.01694 2.99533 R25 2.78943 -0.00020 0.00084 -0.00031 0.00054 2.78997 R26 3.04932 0.00623 0.01512 -0.00239 0.01273 3.06205 R27 3.04605 0.00695 0.01515 -0.00171 0.01344 3.05949 R28 1.82958 0.00242 0.00577 -0.00011 0.00566 1.83524 R29 1.82956 0.00237 0.00577 -0.00015 0.00562 1.83518 A1 1.96842 -0.00195 -0.00708 -0.00126 -0.00832 1.96010 A2 2.15948 0.00199 0.00305 0.00755 0.01063 2.17011 A3 2.15459 0.00001 0.00396 -0.00561 -0.00164 2.15296 A4 1.91846 0.00049 -0.00078 -0.00173 -0.00263 1.91584 A5 1.97510 0.00021 0.00125 -0.00169 -0.00042 1.97467 A6 1.85749 -0.00055 -0.00130 -0.00289 -0.00439 1.85310 A7 1.89779 -0.00120 -0.00024 -0.00614 -0.00632 1.89146 A8 1.89927 0.00018 -0.00102 0.00296 0.00183 1.90110 A9 1.91437 0.00091 0.00226 0.00994 0.01223 1.92660 A10 1.96850 0.00064 -0.00076 0.00535 0.00455 1.97305 A11 1.89504 0.00004 -0.00127 0.00345 0.00211 1.89715 A12 1.89612 -0.00002 -0.00286 0.00417 0.00136 1.89748 A13 1.91326 -0.00074 -0.00513 0.00274 -0.00249 1.91077 A14 1.89034 -0.00023 0.00570 -0.01025 -0.00456 1.88578 A15 1.89952 0.00030 0.00473 -0.00588 -0.00116 1.89836 A16 1.93089 0.00002 -0.00241 -0.00111 -0.00351 1.92738 A17 1.94142 -0.00109 -0.00211 -0.00206 -0.00418 1.93724 A18 1.91052 0.00034 0.00157 0.00236 0.00397 1.91449 A19 1.93017 0.00087 0.00223 0.00249 0.00469 1.93486 A20 1.88577 -0.00032 -0.00107 -0.00034 -0.00142 1.88435 A21 1.86292 0.00021 0.00199 -0.00128 0.00072 1.86365 A22 1.93942 -0.00012 -0.00015 0.00043 0.00029 1.93971 A23 1.87441 -0.00057 -0.00117 -0.00439 -0.00555 1.86885 A24 1.89375 0.00040 0.00072 0.00271 0.00342 1.89717 A25 1.92747 0.00061 0.00078 0.00211 0.00289 1.93036 A26 1.89309 -0.00013 -0.00117 0.00176 0.00059 1.89368 A27 1.93578 -0.00019 0.00101 -0.00268 -0.00167 1.93411 A28 1.84850 -0.00027 -0.00352 0.00062 -0.00289 1.84560 A29 1.93209 0.00013 0.00178 0.00118 0.00300 1.93509 A30 1.95063 -0.00026 0.00141 -0.00201 -0.00060 1.95003 A31 1.89351 0.00019 -0.00145 0.00290 0.00146 1.89497 A32 1.91201 0.00035 0.00020 0.00034 0.00051 1.91251 A33 1.92477 -0.00012 0.00126 -0.00273 -0.00145 1.92332 A34 1.86737 0.00043 -0.00174 0.00167 -0.00007 1.86731 A35 1.89363 -0.00157 0.00024 -0.00984 -0.00960 1.88403 A36 1.81657 0.00082 0.00377 -0.00001 0.00376 1.82033 A37 1.83145 0.00062 -0.00238 0.00409 0.00172 1.83317 A38 1.86471 -0.00011 0.00016 -0.00154 -0.00138 1.86333 A39 2.16164 -0.00086 -0.00531 -0.00148 -0.00679 2.15485 A40 2.03930 -0.00148 0.00037 -0.00599 -0.00566 2.03364 A41 1.77832 0.00053 -0.00293 0.00356 0.00072 1.77905 A42 1.77692 0.00066 -0.00286 0.00398 0.00121 1.77813 A43 1.99449 0.00097 0.00250 0.00319 0.00572 2.00022 A44 1.99699 0.00078 0.00270 0.00206 0.00479 2.00179 A45 1.84936 -0.00158 -0.00120 -0.00692 -0.00800 1.84135 A46 1.92823 0.00034 -0.00317 -0.00236 -0.00553 1.92270 A47 1.93133 0.00019 -0.00342 -0.00304 -0.00646 1.92486 D1 -2.00359 0.00062 -0.00707 0.01099 0.00402 -1.99957 D2 0.12185 -0.00042 -0.00696 0.00064 -0.00629 0.11556 D3 2.22565 0.00046 -0.00436 0.01002 0.00568 2.23133 D4 1.17677 -0.00080 -0.02012 -0.00802 -0.02814 1.14863 D5 -2.98097 -0.00184 -0.02001 -0.01837 -0.03845 -3.01942 D6 -0.87717 -0.00096 -0.01742 -0.00899 -0.02648 -0.90365 D7 -3.10082 -0.00097 -0.00603 -0.01553 -0.02141 -3.12223 D8 0.00213 0.00049 0.00711 0.00375 0.01070 0.01283 D9 -2.60682 -0.00019 -0.01068 0.00565 -0.00507 -2.61189 D10 1.55232 0.00029 -0.00259 -0.00373 -0.00640 1.54592 D11 -0.51094 -0.00008 -0.00595 -0.00099 -0.00698 -0.51792 D12 1.50547 0.00003 -0.01167 0.01303 0.00137 1.50683 D13 -0.61858 0.00051 -0.00358 0.00365 0.00004 -0.61854 D14 -2.68184 0.00014 -0.00694 0.00639 -0.00054 -2.68238 D15 -0.57901 -0.00048 -0.01372 0.00291 -0.01076 -0.58977 D16 -2.70305 0.00000 -0.00563 -0.00648 -0.01208 -2.71514 D17 1.51687 -0.00037 -0.00899 -0.00374 -0.01266 1.50421 D18 0.17865 0.00021 0.00559 -0.01213 -0.00657 0.17208 D19 2.31566 0.00012 0.00514 -0.01993 -0.01473 2.30092 D20 -1.89251 0.00016 0.00507 -0.01419 -0.00915 -1.90165 D21 2.87477 -0.00002 -0.00156 0.01329 0.01171 2.88648 D22 -1.25589 0.00034 -0.00195 0.01425 0.01229 -1.24360 D23 0.79857 0.00015 0.00028 0.01290 0.01313 0.81170 D24 -1.29470 -0.00006 -0.00751 0.02320 0.01569 -1.27901 D25 0.85782 0.00030 -0.00790 0.02416 0.01628 0.87409 D26 2.91228 0.00011 -0.00568 0.02281 0.01712 2.92940 D27 0.77558 -0.00025 -0.00146 0.01167 0.01024 0.78582 D28 2.92810 0.00011 -0.00184 0.01262 0.01083 2.93893 D29 -1.30062 -0.00008 0.00038 0.01128 0.01167 -1.28896 D30 0.40428 0.00026 -0.02300 0.01212 -0.01087 0.39341 D31 -1.75321 -0.00009 -0.01777 0.00149 -0.01630 -1.76951 D32 2.46539 0.00044 -0.02446 0.01576 -0.00869 2.45669 D33 3.07904 -0.00042 -0.00193 -0.00201 -0.00393 3.07512 D34 -1.09437 -0.00011 -0.00180 -0.00195 -0.00374 -1.09810 D35 0.99920 -0.00044 -0.00087 -0.00613 -0.00698 0.99222 D36 0.92002 0.00035 0.00094 -0.00035 0.00060 0.92062 D37 3.02980 0.00066 0.00107 -0.00029 0.00078 3.03059 D38 -1.15981 0.00033 0.00201 -0.00447 -0.00246 -1.16228 D39 -1.11302 -0.00020 -0.00203 0.00001 -0.00203 -1.11506 D40 0.99676 0.00011 -0.00190 0.00007 -0.00185 0.99491 D41 3.09032 -0.00021 -0.00096 -0.00411 -0.00509 3.08523 D42 -0.81969 0.00041 0.04126 -0.00871 0.03257 -0.78711 D43 1.33325 0.00028 0.03826 -0.00981 0.02845 1.36170 D44 -2.90277 0.00048 0.03931 -0.00962 0.02968 -2.87309 D45 3.09275 -0.00024 -0.01173 0.01767 0.00592 3.09867 D46 1.04367 -0.00038 -0.00895 0.01326 0.00430 1.04796 D47 -1.10931 -0.00013 -0.01295 0.01737 0.00442 -1.10489 D48 1.01450 0.00016 -0.01070 0.02150 0.01079 1.02529 D49 -1.03458 0.00001 -0.00792 0.01709 0.00917 -1.02542 D50 3.09562 0.00026 -0.01192 0.02120 0.00930 3.10492 D51 -1.11020 0.00010 -0.01168 0.02236 0.01067 -1.09953 D52 3.12390 -0.00004 -0.00890 0.01795 0.00904 3.13295 D53 0.97092 0.00021 -0.01290 0.02206 0.00917 0.98010 D54 -3.05584 -0.00000 0.00769 -0.00583 0.00188 -3.05396 D55 -0.93854 -0.00015 0.00727 -0.00680 0.00047 -0.93807 D56 1.16074 -0.00004 0.00698 -0.00495 0.00202 1.16276 D57 -3.13522 -0.00012 -0.00105 -0.00026 -0.00130 -3.13651 D58 -1.06045 -0.00001 -0.00151 0.00294 0.00140 -1.05905 D59 1.04159 0.00017 -0.00076 0.00158 0.00082 1.04241 D60 3.10458 0.00006 0.00021 -0.00066 -0.00045 3.10413 D61 0.91819 -0.00069 -0.00099 -0.00379 -0.00483 0.91336 D62 -0.99008 0.00065 0.00172 0.00134 0.00311 -0.98697 D63 2.66166 -0.00109 0.02100 -0.04745 -0.02637 2.63529 D64 0.44588 -0.00021 0.02124 -0.04445 -0.02325 0.42263 D65 -1.76927 -0.00066 0.01679 -0.04396 -0.02721 -1.79648 D66 -2.65485 0.00104 -0.02102 0.04697 0.02586 -2.62899 D67 -0.43858 0.00013 -0.02110 0.04359 0.02253 -0.41605 D68 1.77506 0.00071 -0.01676 0.04377 0.02705 1.80211 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.084350 0.001800 NO RMS Displacement 0.020710 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524122 0.000000 3 C 2.525582 1.563279 0.000000 4 C 3.845377 2.591166 1.543178 0.000000 5 C 4.935739 3.924898 2.530445 1.537835 0.000000 6 C 6.265237 5.108296 3.886877 2.525161 1.523675 7 O 1.355337 2.393310 3.444043 4.843918 5.961397 8 O 1.206800 2.419573 3.070586 4.272570 5.146913 9 O 2.460300 1.423139 2.423149 3.230911 4.632331 10 O 3.193917 2.427423 1.422291 2.422418 3.047517 11 O 4.577475 3.113158 2.441580 1.418279 2.435095 12 O 4.849398 4.200372 2.891601 2.379154 1.419059 13 O 7.274232 6.274531 4.905159 3.761808 2.375588 14 P 8.800772 7.745663 6.435313 5.183168 3.911657 15 O 9.788514 8.861357 7.464847 6.364807 4.952041 16 O 8.921169 7.845383 6.741506 5.362984 4.361886 17 O 9.224234 8.003469 6.752879 5.428796 4.380652 18 H 2.111037 1.096542 2.181325 2.647640 4.053741 19 H 2.539988 2.176133 1.093135 2.149781 2.624800 20 H 3.931584 2.732185 2.173493 1.096504 2.146504 21 H 5.187940 4.247933 2.726764 2.160542 1.102601 22 H 6.379152 5.225850 4.225042 2.780302 2.169695 23 H 6.651539 5.353759 4.213891 2.817657 2.177710 24 H 1.888071 3.228023 4.185664 5.623775 6.644635 25 H 2.377946 1.954058 3.128342 4.136071 5.493636 26 H 3.118569 2.277279 1.915619 2.882480 3.799287 27 H 4.609194 3.232919 2.447933 1.917310 2.703663 28 H 5.755283 5.151976 3.786021 3.221033 1.936969 29 H 9.811406 8.771680 7.672610 6.314087 5.286278 30 H 10.168775 8.954713 7.684262 6.386073 5.305454 6 7 8 9 10 6 C 0.000000 7 O 7.311512 0.000000 8 O 6.479065 2.256531 0.000000 9 O 5.678608 2.602589 3.596459 0.000000 10 O 4.379111 3.632851 3.937881 2.600844 0.000000 11 O 2.866336 5.325753 5.263473 3.123150 2.766123 12 O 2.420107 6.012138 4.721054 5.237142 3.670014 13 O 1.455434 8.328413 7.358580 6.922874 5.252292 14 P 2.678597 9.869891 8.871177 8.335691 6.770402 15 O 3.963345 10.854346 9.763926 9.519142 7.718134 16 O 3.007929 10.090548 8.911937 8.518275 7.362187 17 O 3.044152 10.171157 9.494857 8.326407 6.885670 18 H 5.028973 3.129880 2.665535 2.077243 3.328000 19 H 4.090694 3.607777 2.657190 3.314355 2.053853 20 H 2.772330 5.073374 4.192936 3.555961 3.356749 21 H 2.145563 6.039284 5.502714 4.770241 2.696970 22 H 1.094411 7.520776 6.499713 5.895397 4.992955 23 H 1.090923 7.575648 7.038437 5.655226 4.480824 24 H 8.039433 0.976835 2.305502 3.575349 4.395200 25 H 6.609773 2.026220 3.573509 0.970491 3.166460 26 H 5.005918 3.279348 4.093039 1.921122 0.979198 27 H 3.324151 5.170249 5.403498 3.008910 2.235019 28 H 2.515301 6.891561 5.570117 6.151870 4.385653 29 H 3.967294 11.003512 9.745140 9.474340 8.304287 30 H 4.002940 11.098224 10.436829 9.248034 7.751309 11 12 13 14 15 11 O 0.000000 12 O 3.635859 0.000000 13 O 4.218822 2.764468 0.000000 14 P 5.439958 4.257643 1.585062 0.000000 15 O 6.740139 5.045245 2.604201 1.476387 0.000000 16 O 5.661656 4.552945 2.489986 1.620367 2.607170 17 O 5.259361 5.158311 2.488005 1.619014 2.607321 18 H 3.194345 4.252940 6.273941 7.655038 8.837567 19 H 3.352876 2.426487 4.876729 6.441896 7.322828 20 H 2.027737 2.577551 4.056159 5.352922 6.584248 21 H 2.736789 2.083635 2.621376 4.140074 5.022544 22 H 3.196999 2.687579 2.081046 2.941631 4.277736 23 H 2.592059 3.372168 2.091062 2.949202 4.309793 24 H 6.222769 6.527901 8.981840 10.539265 11.457066 25 H 4.085296 5.994219 7.818017 9.259420 10.409978 26 H 2.860572 4.521589 6.007515 7.477492 8.504148 27 H 0.973738 3.952559 4.506855 5.772163 6.980138 28 H 4.344692 0.971201 2.307575 3.702257 4.276267 29 H 6.629851 5.364625 3.304585 2.157214 2.646639 30 H 6.182042 6.035840 3.302405 2.157448 2.647946 16 17 18 19 20 16 O 0.000000 17 O 2.578586 0.000000 18 H 7.528176 7.961565 0.000000 19 H 6.753176 7.001651 2.675161 0.000000 20 H 5.200796 5.724972 2.338508 2.572476 0.000000 21 H 4.941069 4.436356 4.627016 2.854635 3.053659 22 H 2.644691 3.461926 4.915525 4.394101 2.578729 23 H 3.391064 2.693958 5.323090 4.651082 3.203002 24 H 10.754082 10.935967 3.864646 4.140032 5.805306 25 H 9.458439 9.268471 2.636851 3.861489 4.434374 26 H 8.007325 7.448953 3.238059 2.748875 3.718602 27 H 6.229801 5.493083 3.613426 3.405888 2.799992 28 H 4.151997 4.794034 5.223280 3.285326 3.446094 29 H 0.971166 3.098923 8.426059 7.632771 6.113636 30 H 3.102620 0.971135 8.929426 7.917822 6.695969 21 22 23 24 25 21 H 0.000000 22 H 3.066053 0.000000 23 H 2.475185 1.792285 0.000000 24 H 6.721433 8.230042 8.381232 0.000000 25 H 5.574715 6.831370 6.607054 2.969676 0.000000 26 H 3.515507 5.556907 4.961626 4.141219 2.412412 27 H 2.605341 3.890281 2.957669 6.078052 3.900061 28 H 2.353407 2.862889 3.517436 7.370908 6.909987 29 H 5.841265 3.585699 4.336300 11.643849 10.411394 30 H 5.285285 4.400791 3.643169 11.860955 10.184833 26 27 28 29 30 26 H 0.000000 27 H 2.259232 0.000000 28 H 5.285205 4.608732 0.000000 29 H 8.966716 7.198098 4.879234 0.000000 30 H 8.313994 6.366991 5.593206 3.362952 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537303 -0.811048 0.227544 2 6 0 -3.473775 0.222278 0.579815 3 6 0 -2.196562 -0.015994 -0.289550 4 6 0 -0.893566 0.402046 0.423781 5 6 0 0.328564 -0.179064 -0.306731 6 6 0 1.627755 0.300252 0.328834 7 8 0 -5.632326 -0.249237 -0.340110 8 8 0 -4.430078 -1.995424 0.432783 9 8 0 -3.908519 1.562631 0.380373 10 8 0 -2.328212 0.714151 -1.503002 11 8 0 -0.798728 1.813694 0.522614 12 8 0 0.226822 -1.592386 -0.229937 13 8 0 2.695071 -0.360186 -0.408015 14 15 0 4.233854 -0.160592 -0.084390 15 8 0 5.185439 -0.943565 -0.897506 16 8 0 4.285653 -0.475362 1.504265 17 8 0 4.395896 1.445161 -0.212867 18 1 0 -3.222696 0.055013 1.634038 19 1 0 -2.126654 -1.081018 -0.525734 20 1 0 -0.891944 0.012158 1.448625 21 1 0 0.306888 0.158909 -1.356032 22 1 0 1.685725 -0.007738 1.377412 23 1 0 1.742253 1.382070 0.247136 24 1 0 -6.265243 -0.972172 -0.516146 25 1 0 -4.862665 1.544416 0.203947 26 1 0 -2.974399 1.419016 -1.292201 27 1 0 -1.050382 2.145959 -0.357406 28 1 0 1.039321 -1.953328 -0.620830 29 1 0 5.155769 -0.832189 1.746622 30 1 0 5.297399 1.671141 -0.494522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098793 0.1389417 0.1328959 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1487.7741592727 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09796669 A.U. after 11 cycles Convg = 0.6268D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004743129 RMS 0.000633796 Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00235 0.00256 0.00303 0.00455 Eigenvalues --- 0.00883 0.01323 0.01327 0.01710 0.01842 Eigenvalues --- 0.02479 0.03779 0.03985 0.04352 0.04459 Eigenvalues --- 0.04584 0.04712 0.04967 0.05264 0.05310 Eigenvalues --- 0.05478 0.05552 0.05643 0.05778 0.06120 Eigenvalues --- 0.07078 0.07228 0.07469 0.08309 0.11482 Eigenvalues --- 0.13576 0.14229 0.14464 0.15282 0.15980 Eigenvalues --- 0.15998 0.16016 0.16041 0.16225 0.16350 Eigenvalues --- 0.16566 0.16815 0.17733 0.19286 0.19745 Eigenvalues --- 0.19861 0.20661 0.21294 0.21990 0.22160 Eigenvalues --- 0.22330 0.23129 0.23504 0.25282 0.26356 Eigenvalues --- 0.27351 0.27655 0.28038 0.33790 0.34188 Eigenvalues --- 0.34244 0.34300 0.34396 0.34462 0.35121 Eigenvalues --- 0.37480 0.40602 0.41334 0.41804 0.42719 Eigenvalues --- 0.48492 0.51252 0.51302 0.51443 0.51913 Eigenvalues --- 0.60782 0.75922 0.77202 0.78763 0.88769 Eigenvalues --- 0.93557 0.96374 0.98706 1.033391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10207 -0.08184 0.00678 -0.25906 0.12069 DIIS coeff's: 0.27365 -0.02823 -0.01497 -0.17373 0.03988 DIIS coeff's: -0.02889 0.06085 -0.01720 Cosine: 0.769 > 0.000 Length: 1.107 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02810761 RMS(Int)= 0.00055925 Iteration 2 RMS(Cart)= 0.00068179 RMS(Int)= 0.00004720 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88017 0.00014 0.00479 0.00122 0.00601 2.88619 R2 2.56122 0.00304 0.00769 0.00189 0.00958 2.57080 R3 2.28052 -0.00022 -0.00020 -0.00053 -0.00073 2.27979 R4 2.95417 -0.00077 -0.00546 -0.00135 -0.00681 2.94736 R5 2.68934 0.00026 -0.00076 0.00113 0.00037 2.68971 R6 2.07216 0.00037 0.00015 0.00178 0.00193 2.07409 R7 2.91618 -0.00036 0.00011 -0.00249 -0.00238 2.91381 R8 2.68774 0.00013 0.00044 0.00021 0.00065 2.68839 R9 2.06573 0.00018 0.00033 0.00022 0.00054 2.06627 R10 2.90609 0.00032 0.00103 -0.00042 0.00061 2.90670 R11 2.68016 0.00031 -0.00011 0.00141 0.00131 2.68147 R12 2.07209 0.00018 -0.00088 0.00044 -0.00044 2.07165 R13 2.87933 -0.00046 -0.00007 -0.00133 -0.00140 2.87792 R14 2.68163 0.00080 -0.00021 0.00209 0.00188 2.68351 R15 2.08361 -0.00036 0.00003 -0.00107 -0.00103 2.08258 R16 2.75037 0.00020 0.00470 -0.00136 0.00334 2.75371 R17 2.06814 0.00004 0.00008 0.00008 0.00016 2.06829 R18 2.06155 0.00022 -0.00001 0.00078 0.00077 2.06232 R19 1.84595 -0.00093 0.00481 -0.00259 0.00223 1.84818 R20 1.83396 0.00067 -0.00002 0.00155 0.00154 1.83550 R21 1.85042 -0.00048 -0.00080 -0.00018 -0.00098 1.84943 R22 1.84010 0.00026 0.00021 0.00105 0.00126 1.84135 R23 1.83530 0.00019 0.00016 0.00039 0.00055 1.83586 R24 2.99533 0.00474 0.00842 0.00538 0.01381 3.00914 R25 2.78997 -0.00101 0.00027 -0.00087 -0.00060 2.78937 R26 3.06205 0.00170 0.00829 -0.00065 0.00764 3.06969 R27 3.05949 0.00213 0.00857 -0.00006 0.00851 3.06801 R28 1.83524 -0.00027 0.00385 -0.00145 0.00240 1.83764 R29 1.83518 -0.00029 0.00384 -0.00148 0.00236 1.83754 A1 1.96010 -0.00087 -0.00593 -0.00220 -0.00811 1.95199 A2 2.17011 0.00039 0.00384 0.00402 0.00787 2.17798 A3 2.15296 0.00047 0.00201 -0.00187 0.00015 2.15311 A4 1.91584 -0.00031 -0.00079 -0.00009 -0.00110 1.91473 A5 1.97467 -0.00062 -0.00331 0.00031 -0.00297 1.97170 A6 1.85310 0.00034 0.00057 -0.00130 -0.00092 1.85218 A7 1.89146 0.00120 0.00075 0.00347 0.00419 1.89565 A8 1.90110 -0.00031 -0.00125 0.00039 -0.00095 1.90015 A9 1.92660 -0.00034 0.00442 -0.00289 0.00164 1.92825 A10 1.97305 -0.00025 -0.00031 0.00006 -0.00023 1.97282 A11 1.89715 0.00023 0.00254 -0.00100 0.00156 1.89871 A12 1.89748 0.00005 -0.00185 0.00380 0.00195 1.89943 A13 1.91077 -0.00028 -0.00037 -0.00244 -0.00277 1.90800 A14 1.88578 0.00016 0.00143 -0.00282 -0.00138 1.88440 A15 1.89836 0.00009 -0.00161 0.00257 0.00094 1.89930 A16 1.92738 0.00057 -0.00181 0.00226 0.00045 1.92783 A17 1.93724 -0.00016 -0.00030 -0.00010 -0.00039 1.93685 A18 1.91449 -0.00033 0.00197 -0.00339 -0.00141 1.91308 A19 1.93486 -0.00024 0.00329 -0.00138 0.00193 1.93678 A20 1.88435 -0.00012 -0.00032 -0.00189 -0.00221 1.88214 A21 1.86365 0.00026 -0.00289 0.00443 0.00156 1.86521 A22 1.93971 -0.00019 0.00048 -0.00117 -0.00069 1.93903 A23 1.86885 0.00017 -0.00164 -0.00011 -0.00175 1.86711 A24 1.89717 0.00012 0.00181 0.00079 0.00259 1.89976 A25 1.93036 0.00000 0.00031 0.00099 0.00131 1.93167 A26 1.89368 -0.00003 -0.00091 0.00025 -0.00067 1.89301 A27 1.93411 -0.00007 0.00001 -0.00077 -0.00077 1.93334 A28 1.84560 0.00010 -0.00087 -0.00043 -0.00130 1.84431 A29 1.93509 -0.00007 0.00099 -0.00025 0.00082 1.93591 A30 1.95003 -0.00031 -0.00013 -0.00197 -0.00206 1.94796 A31 1.89497 -0.00005 -0.00039 0.00103 0.00064 1.89561 A32 1.91251 0.00024 0.00088 0.00194 0.00276 1.91528 A33 1.92332 0.00010 -0.00062 -0.00019 -0.00074 1.92258 A34 1.86731 0.00014 0.00194 -0.00201 -0.00006 1.86724 A35 1.88403 0.00028 -0.00386 0.00162 -0.00224 1.88179 A36 1.82033 0.00026 0.00180 0.00245 0.00425 1.82457 A37 1.83317 0.00021 -0.00213 0.00477 0.00264 1.83581 A38 1.86333 0.00020 -0.00094 0.00154 0.00060 1.86393 A39 2.15485 -0.00114 -0.00358 -0.00445 -0.00803 2.14682 A40 2.03364 -0.00078 -0.00302 -0.00416 -0.00722 2.02641 A41 1.77905 0.00045 0.00004 0.00191 0.00209 1.78113 A42 1.77813 0.00042 0.00027 0.00166 0.00206 1.78019 A43 2.00022 0.00034 0.00201 0.00304 0.00506 2.00527 A44 2.00179 0.00030 0.00193 0.00234 0.00428 2.00607 A45 1.84135 -0.00072 -0.00191 -0.00519 -0.00694 1.83441 A46 1.92270 0.00030 -0.00060 0.00003 -0.00057 1.92213 A47 1.92486 0.00020 -0.00098 -0.00068 -0.00167 1.92320 D1 -1.99957 -0.00088 -0.02921 -0.02558 -0.05477 -2.05434 D2 0.11556 0.00002 -0.03128 -0.02099 -0.05221 0.06335 D3 2.23133 -0.00055 -0.02727 -0.02527 -0.05257 2.17876 D4 1.14863 -0.00074 -0.02963 -0.01632 -0.04596 1.10267 D5 -3.01942 0.00016 -0.03169 -0.01173 -0.04341 -3.06283 D6 -0.90365 -0.00041 -0.02769 -0.01601 -0.04377 -0.94742 D7 -3.12223 -0.00005 -0.00289 0.00086 -0.00196 -3.12419 D8 0.01283 -0.00019 -0.00226 -0.00826 -0.01058 0.00224 D9 -2.61189 -0.00024 -0.01014 -0.00522 -0.01546 -2.62735 D10 1.54592 0.00011 -0.01137 -0.00145 -0.01288 1.53304 D11 -0.51792 -0.00016 -0.00982 -0.00611 -0.01601 -0.53393 D12 1.50683 -0.00006 -0.00597 -0.00783 -0.01380 1.49303 D13 -0.61854 0.00029 -0.00719 -0.00406 -0.01123 -0.62977 D14 -2.68238 0.00002 -0.00564 -0.00872 -0.01435 -2.69673 D15 -0.58977 -0.00018 -0.01115 -0.00661 -0.01771 -0.60747 D16 -2.71514 0.00017 -0.01238 -0.00284 -0.01513 -2.73027 D17 1.50421 -0.00009 -0.01083 -0.00750 -0.01826 1.48595 D18 0.17208 0.00028 0.02483 0.00721 0.03193 0.20402 D19 2.30092 0.00033 0.02166 0.00977 0.03154 2.33247 D20 -1.90165 0.00049 0.02327 0.01067 0.03393 -1.86772 D21 2.88648 0.00003 0.00041 -0.00569 -0.00527 2.88120 D22 -1.24360 0.00001 0.00317 -0.00593 -0.00276 -1.24636 D23 0.81170 0.00002 0.00071 -0.00264 -0.00195 0.80975 D24 -1.27901 -0.00004 0.00324 -0.00866 -0.00541 -1.28443 D25 0.87409 -0.00005 0.00600 -0.00890 -0.00290 0.87119 D26 2.92940 -0.00004 0.00354 -0.00561 -0.00209 2.92730 D27 0.78582 0.00000 0.00193 -0.00857 -0.00663 0.77919 D28 2.93893 -0.00001 0.00469 -0.00881 -0.00411 2.93481 D29 -1.28896 0.00000 0.00223 -0.00553 -0.00331 -1.29226 D30 0.39341 0.00000 -0.00070 0.00679 0.00609 0.39950 D31 -1.76951 0.00034 -0.00177 0.00894 0.00716 -1.76235 D32 2.45669 0.00025 -0.00240 0.01224 0.00985 2.46655 D33 3.07512 0.00000 -0.00495 -0.00852 -0.01347 3.06165 D34 -1.09810 -0.00000 -0.00531 -0.00807 -0.01338 -1.11148 D35 0.99222 0.00008 -0.00526 -0.00862 -0.01387 0.97835 D36 0.92062 -0.00002 -0.00562 -0.00902 -0.01463 0.90599 D37 3.03059 -0.00003 -0.00598 -0.00857 -0.01455 3.01604 D38 -1.16228 0.00005 -0.00592 -0.00912 -0.01503 -1.17731 D39 -1.11506 -0.00014 -0.00378 -0.01249 -0.01628 -1.13133 D40 0.99491 -0.00014 -0.00414 -0.01204 -0.01619 0.97872 D41 3.08523 -0.00007 -0.00408 -0.01259 -0.01668 3.06855 D42 -0.78711 -0.00019 0.01718 -0.00614 0.01105 -0.77606 D43 1.36170 0.00026 0.01699 -0.00429 0.01272 1.37442 D44 -2.87309 0.00015 0.01674 -0.00469 0.01202 -2.86107 D45 3.09867 -0.00010 -0.00799 -0.00426 -0.01227 3.08640 D46 1.04796 -0.00006 -0.00757 -0.00511 -0.01270 1.03526 D47 -1.10489 0.00009 -0.00762 -0.00326 -0.01086 -1.11574 D48 1.02529 -0.00018 -0.00647 -0.00401 -0.01049 1.01479 D49 -1.02542 -0.00014 -0.00605 -0.00486 -0.01093 -1.03634 D50 3.10492 0.00000 -0.00610 -0.00301 -0.00908 3.09584 D51 -1.09953 -0.00008 -0.00608 -0.00384 -0.00993 -1.10946 D52 3.13295 -0.00004 -0.00565 -0.00468 -0.01036 3.12259 D53 0.98010 0.00011 -0.00571 -0.00284 -0.00851 0.97158 D54 -3.05396 0.00003 0.00146 -0.00745 -0.00598 -3.05993 D55 -0.93807 -0.00010 0.00122 -0.00837 -0.00714 -0.94521 D56 1.16276 -0.00018 0.00030 -0.00791 -0.00762 1.15514 D57 -3.13651 -0.00002 -0.00115 0.00102 -0.00011 -3.13662 D58 -1.05905 -0.00008 -0.00049 0.00101 0.00047 -1.05857 D59 1.04241 0.00016 -0.00098 0.00257 0.00162 1.04403 D60 3.10413 0.00004 0.00097 -0.00017 0.00079 3.10492 D61 0.91336 -0.00025 0.00024 -0.00295 -0.00280 0.91056 D62 -0.98697 0.00025 0.00175 0.00152 0.00337 -0.98361 D63 2.63529 -0.00088 0.01955 -0.03682 -0.01718 2.61811 D64 0.42263 -0.00043 0.02217 -0.03484 -0.01270 0.40994 D65 -1.79648 -0.00049 0.01967 -0.03592 -0.01632 -1.81280 D66 -2.62899 0.00090 -0.01971 0.03679 0.01698 -2.61201 D67 -0.41605 0.00040 -0.02222 0.03420 0.01201 -0.40404 D68 1.80211 0.00049 -0.01967 0.03570 0.01610 1.81820 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.116482 0.001800 NO RMS Displacement 0.028076 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527305 0.000000 3 C 2.524223 1.559673 0.000000 4 C 3.847786 2.586906 1.541920 0.000000 5 C 4.936510 3.920402 2.530070 1.538157 0.000000 6 C 6.269361 5.103668 3.884595 2.524219 1.522931 7 O 1.360408 2.393602 3.467676 4.855942 5.986931 8 O 1.206413 2.427070 3.056282 4.276242 5.137868 9 O 2.460741 1.423334 2.423950 3.222702 4.628955 10 O 3.185991 2.426043 1.422632 2.419276 3.047894 11 O 4.577935 3.111160 2.440754 1.418971 2.437537 12 O 4.857253 4.197475 2.898371 2.378669 1.420055 13 O 7.275276 6.269454 4.904439 3.761728 2.375216 14 P 8.808163 7.743775 6.438597 5.185135 3.915989 15 O 9.791667 8.856967 7.466838 6.364528 4.953435 16 O 8.932452 7.838356 6.742662 5.358781 4.366097 17 O 9.228919 8.003015 6.753742 5.433171 4.385175 18 H 2.113828 1.097562 2.178199 2.648072 4.049028 19 H 2.543562 2.174621 1.093423 2.147859 2.620451 20 H 3.937968 2.726387 2.171182 1.096271 2.144960 21 H 5.178633 4.242121 2.722511 2.162341 1.102055 22 H 6.389491 5.218992 4.223099 2.774042 2.169688 23 H 6.652526 5.350670 4.208331 2.819945 2.175898 24 H 1.893293 3.231022 4.205850 5.638042 6.670576 25 H 2.377469 1.953307 3.138078 4.132588 5.498842 26 H 3.116181 2.283010 1.918540 2.878433 3.797860 27 H 4.599544 3.225406 2.445446 1.920217 2.714635 28 H 5.759765 5.147948 3.790019 3.221587 1.938460 29 H 9.819802 8.761952 7.671823 6.308232 5.288336 30 H 10.171256 8.953710 7.683197 6.390157 5.307807 6 7 8 9 10 6 C 0.000000 7 O 7.328826 0.000000 8 O 6.484991 2.260826 0.000000 9 O 5.666872 2.590591 3.600924 0.000000 10 O 4.370540 3.664534 3.904546 2.609310 0.000000 11 O 2.860300 5.325343 5.268779 3.112896 2.760438 12 O 2.421384 6.052509 4.716136 5.237424 3.684521 13 O 1.457203 8.355163 7.350819 6.918004 5.252575 14 P 2.680842 9.898455 8.875608 8.329586 6.772852 15 O 3.962664 10.888448 9.755939 9.515845 7.724533 16 O 3.010458 10.110002 8.936785 8.497039 7.360010 17 O 3.046775 10.190401 9.498101 8.319671 6.878857 18 H 5.029667 3.113597 2.688145 2.079352 3.329740 19 H 4.088806 3.648939 2.636491 3.318551 2.055040 20 H 2.777254 5.076569 4.214764 3.541763 3.353376 21 H 2.144015 6.066304 5.469980 4.773790 2.695931 22 H 1.094494 7.533462 6.526026 5.872839 4.983376 23 H 1.091331 7.584037 7.042059 5.643315 4.461379 24 H 8.060887 0.978013 2.310712 3.566157 4.415536 25 H 6.603935 2.007807 3.575630 0.971304 3.192210 26 H 4.993383 3.305061 4.071509 1.936677 0.978678 27 H 3.324323 5.167149 5.391070 2.995910 2.226763 28 H 2.520737 6.932814 5.558016 6.152151 4.396645 29 H 3.969600 11.021348 9.766524 9.451898 8.302469 30 H 4.005357 11.116392 10.436144 9.241749 7.741273 11 12 13 14 15 11 O 0.000000 12 O 3.636709 0.000000 13 O 4.221021 2.759071 0.000000 14 P 5.439191 4.260258 1.592369 0.000000 15 O 6.741255 5.042286 2.604399 1.476069 0.000000 16 O 5.644586 4.561425 2.500897 1.624411 2.614590 17 O 5.261016 5.162499 2.499244 1.623519 2.614487 18 H 3.205396 4.237720 6.268274 7.653257 8.829011 19 H 3.351589 2.432540 4.871939 6.444397 7.321524 20 H 2.029302 2.567003 4.054697 5.354412 6.579696 21 H 2.748324 2.083540 2.624522 4.148893 5.030352 22 H 3.175553 2.694343 2.083104 2.941244 4.275718 23 H 2.590346 3.372622 2.094886 2.951621 4.310032 24 H 6.224118 6.571643 9.010592 10.572351 11.494250 25 H 4.077677 6.004220 7.821615 9.260973 10.416699 26 H 2.851072 4.533335 6.004753 7.474685 8.506334 27 H 0.974402 3.964833 4.520243 5.782623 6.995609 28 H 4.347293 0.971493 2.304288 3.710005 4.276424 29 H 6.613949 5.367286 3.312517 2.161386 2.653758 30 H 6.185127 6.037439 3.310178 2.161279 2.653745 16 17 18 19 20 16 O 0.000000 17 O 2.578551 0.000000 18 H 7.520060 7.969705 0.000000 19 H 6.761449 7.000801 2.666330 0.000000 20 H 5.196992 5.734887 2.334712 2.570488 0.000000 21 H 4.948948 4.443209 4.622956 2.839578 3.052993 22 H 2.643367 3.460555 4.912313 4.399778 2.579369 23 H 3.392399 2.695264 5.334253 4.644452 3.218258 24 H 10.784705 10.957618 3.856263 4.178648 5.815983 25 H 9.441445 9.267884 2.626380 3.876631 4.419402 26 H 7.996384 7.436788 3.248877 2.753957 3.715070 27 H 6.223319 5.500543 3.619367 3.404093 2.801819 28 H 4.172255 4.801631 5.208718 3.286216 3.439728 29 H 0.972435 3.106588 8.413368 7.637848 6.106177 30 H 3.109562 0.972386 8.938480 7.913792 6.706962 21 22 23 24 25 21 H 0.000000 22 H 3.065095 0.000000 23 H 2.469044 1.792224 0.000000 24 H 6.742777 8.252701 8.391901 0.000000 25 H 5.589840 6.812212 6.599505 2.955184 0.000000 26 H 3.515102 5.540511 4.938720 4.155155 2.445818 27 H 2.627551 3.876247 2.954069 6.072663 3.893534 28 H 2.351108 2.877929 3.519648 7.414875 6.920873 29 H 5.848492 3.583823 4.340997 11.673171 10.392782 30 H 5.288042 4.402488 3.644540 11.880632 10.184821 26 27 28 29 30 26 H 0.000000 27 H 2.241887 0.000000 28 H 5.293956 4.622714 0.000000 29 H 8.956547 7.193801 4.892948 0.000000 30 H 8.299231 6.374574 5.596956 3.379632 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.541192 -0.806667 0.222044 2 6 0 -3.468343 0.220636 0.577439 3 6 0 -2.195684 -0.026606 -0.289619 4 6 0 -0.892751 0.400310 0.415806 5 6 0 0.328756 -0.194571 -0.305278 6 6 0 1.627600 0.308240 0.310762 7 8 0 -5.658093 -0.217575 -0.284131 8 8 0 -4.433158 -1.997716 0.380674 9 8 0 -3.898112 1.563236 0.380958 10 8 0 -2.326725 0.691261 -1.510839 11 8 0 -0.797398 1.813892 0.494373 12 8 0 0.232117 -1.606524 -0.188640 13 8 0 2.694623 -0.380805 -0.403464 14 15 0 4.238084 -0.160804 -0.079475 15 8 0 5.188627 -0.972961 -0.864107 16 8 0 4.286878 -0.410890 1.524827 17 8 0 4.395801 1.444654 -0.262355 18 1 0 -3.218409 0.047870 1.632108 19 1 0 -2.123517 -1.094315 -0.514037 20 1 0 -0.891304 0.023667 1.445344 21 1 0 0.302306 0.112937 -1.363231 22 1 0 1.686919 0.040479 1.370338 23 1 0 1.739171 1.386967 0.188685 24 1 0 -6.298807 -0.932626 -0.470401 25 1 0 -4.858174 1.549543 0.234245 26 1 0 -2.966772 1.403750 -1.309571 27 1 0 -1.059608 2.136746 -0.386802 28 1 0 1.041433 -1.976449 -0.578462 29 1 0 5.153911 -0.768631 1.781545 30 1 0 5.294785 1.661499 -0.562924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2132597 0.1387817 0.1326923 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.8480639361 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09824375 A.U. after 12 cycles Convg = 0.6353D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002079830 RMS 0.000405141 Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00239 0.00259 0.00301 0.00424 Eigenvalues --- 0.00891 0.00928 0.01325 0.01334 0.01842 Eigenvalues --- 0.02478 0.03837 0.03988 0.04351 0.04458 Eigenvalues --- 0.04577 0.04717 0.04969 0.05270 0.05323 Eigenvalues --- 0.05478 0.05565 0.05651 0.05781 0.06138 Eigenvalues --- 0.07078 0.07236 0.07508 0.08313 0.11463 Eigenvalues --- 0.13580 0.14243 0.14476 0.15371 0.15976 Eigenvalues --- 0.15998 0.16016 0.16042 0.16234 0.16349 Eigenvalues --- 0.16769 0.16942 0.17787 0.19290 0.19772 Eigenvalues --- 0.20137 0.21221 0.21577 0.21958 0.22149 Eigenvalues --- 0.22887 0.23289 0.23904 0.25786 0.26508 Eigenvalues --- 0.27345 0.27784 0.29140 0.33861 0.34178 Eigenvalues --- 0.34238 0.34319 0.34396 0.34473 0.35147 Eigenvalues --- 0.38022 0.40389 0.41352 0.41850 0.42762 Eigenvalues --- 0.51250 0.51297 0.51426 0.51892 0.53676 Eigenvalues --- 0.65592 0.76349 0.77201 0.79166 0.88487 Eigenvalues --- 0.93513 0.97889 0.98726 1.043101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.38139 -0.11523 -0.20457 0.01143 -0.05962 DIIS coeff's: -0.06846 0.09376 0.00753 -0.02437 -0.04640 DIIS coeff's: -0.00191 0.00660 0.02371 -0.00386 Cosine: 0.819 > 0.000 Length: 1.137 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01774215 RMS(Int)= 0.00033391 Iteration 2 RMS(Cart)= 0.00036681 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88619 -0.00055 0.00327 0.00000 0.00327 2.88946 R2 2.57080 -0.00008 0.00451 0.00164 0.00614 2.57694 R3 2.27979 -0.00103 0.00028 -0.00118 -0.00090 2.27889 R4 2.94736 -0.00051 -0.00392 -0.00165 -0.00557 2.94178 R5 2.68971 -0.00055 0.00029 -0.00139 -0.00111 2.68861 R6 2.07409 0.00009 -0.00003 0.00123 0.00121 2.07530 R7 2.91381 0.00074 -0.00176 0.00184 0.00008 2.91389 R8 2.68839 0.00032 -0.00049 0.00082 0.00034 2.68872 R9 2.06627 -0.00004 0.00047 -0.00027 0.00020 2.06647 R10 2.90670 0.00007 0.00067 -0.00069 -0.00002 2.90667 R11 2.68147 -0.00037 0.00188 -0.00164 0.00024 2.68171 R12 2.07165 0.00035 -0.00105 0.00103 -0.00002 2.07163 R13 2.87792 0.00004 0.00044 -0.00045 -0.00001 2.87791 R14 2.68351 0.00015 0.00046 0.00062 0.00108 2.68460 R15 2.08258 -0.00007 -0.00042 -0.00015 -0.00057 2.08201 R16 2.75371 -0.00068 0.00069 -0.00041 0.00029 2.75400 R17 2.06829 -0.00005 0.00024 -0.00002 0.00022 2.06852 R18 2.06232 -0.00008 0.00051 0.00000 0.00052 2.06283 R19 1.84818 -0.00208 0.00286 -0.00263 0.00023 1.84841 R20 1.83550 -0.00014 0.00059 -0.00011 0.00048 1.83598 R21 1.84943 -0.00027 -0.00024 -0.00093 -0.00118 1.84825 R22 1.84135 -0.00052 0.00036 -0.00064 -0.00027 1.84108 R23 1.83586 -0.00014 0.00043 -0.00034 0.00008 1.83594 R24 3.00914 -0.00011 0.00785 0.00294 0.01078 3.01993 R25 2.78937 -0.00093 0.00007 -0.00056 -0.00049 2.78887 R26 3.06969 -0.00119 0.00220 -0.00004 0.00216 3.07185 R27 3.06801 -0.00094 0.00271 0.00042 0.00312 3.07113 R28 1.83764 -0.00142 0.00209 -0.00135 0.00074 1.83838 R29 1.83754 -0.00140 0.00206 -0.00133 0.00073 1.83828 A1 1.95199 0.00099 -0.00291 0.00240 -0.00055 1.95143 A2 2.17798 -0.00079 0.00342 -0.00211 0.00127 2.17925 A3 2.15311 -0.00020 -0.00029 -0.00031 -0.00065 2.15246 A4 1.91473 0.00007 -0.00131 0.00007 -0.00130 1.91343 A5 1.97170 0.00018 -0.00152 0.00213 0.00065 1.97235 A6 1.85218 -0.00002 0.00041 -0.00067 -0.00029 1.85189 A7 1.89565 -0.00008 0.00017 0.00043 0.00057 1.89622 A8 1.90015 0.00004 -0.00083 0.00053 -0.00032 1.89984 A9 1.92825 -0.00019 0.00313 -0.00255 0.00061 1.92886 A10 1.97282 0.00019 -0.00079 0.00275 0.00198 1.97480 A11 1.89871 -0.00061 0.00053 -0.00185 -0.00129 1.89742 A12 1.89943 -0.00007 0.00102 -0.00161 -0.00059 1.89884 A13 1.90800 0.00041 0.00012 0.00218 0.00230 1.91031 A14 1.88440 0.00003 -0.00064 0.00020 -0.00045 1.88395 A15 1.89930 0.00005 -0.00029 -0.00182 -0.00212 1.89718 A16 1.92783 0.00036 -0.00018 0.00125 0.00107 1.92890 A17 1.93685 0.00031 -0.00055 0.00233 0.00178 1.93864 A18 1.91308 -0.00029 0.00111 -0.00133 -0.00021 1.91287 A19 1.93678 -0.00051 0.00254 -0.00218 0.00036 1.93715 A20 1.88214 0.00002 -0.00088 -0.00063 -0.00151 1.88063 A21 1.86521 0.00009 -0.00215 0.00043 -0.00171 1.86350 A22 1.93903 0.00010 0.00060 0.00018 0.00079 1.93981 A23 1.86711 0.00007 -0.00117 -0.00125 -0.00242 1.86468 A24 1.89976 -0.00007 0.00156 0.00015 0.00170 1.90146 A25 1.93167 -0.00014 0.00056 -0.00006 0.00052 1.93219 A26 1.89301 0.00002 -0.00053 0.00083 0.00031 1.89332 A27 1.93334 0.00003 -0.00103 0.00014 -0.00089 1.93245 A28 1.84431 0.00029 0.00036 -0.00024 0.00012 1.84443 A29 1.93591 -0.00010 0.00041 -0.00019 0.00032 1.93623 A30 1.94796 -0.00009 -0.00114 -0.00095 -0.00205 1.94592 A31 1.89561 -0.00005 0.00122 0.00066 0.00188 1.89749 A32 1.91528 -0.00014 0.00088 0.00023 0.00106 1.91634 A33 1.92258 0.00009 -0.00173 0.00051 -0.00114 1.92143 A34 1.86724 0.00003 0.00330 -0.00328 0.00002 1.86726 A35 1.88179 0.00052 -0.00344 0.00236 -0.00108 1.88071 A36 1.82457 -0.00047 0.00270 -0.00337 -0.00066 1.82391 A37 1.83581 -0.00044 0.00229 -0.00290 -0.00061 1.83520 A38 1.86393 -0.00007 -0.00054 -0.00024 -0.00078 1.86315 A39 2.14682 -0.00080 -0.00327 -0.00428 -0.00755 2.13927 A40 2.02641 0.00011 -0.00533 0.00045 -0.00492 2.02150 A41 1.78113 0.00003 0.00345 -0.00110 0.00250 1.78364 A42 1.78019 -0.00003 0.00364 -0.00154 0.00226 1.78244 A43 2.00527 -0.00014 0.00141 0.00143 0.00282 2.00809 A44 2.00607 -0.00008 0.00088 0.00152 0.00238 2.00845 A45 1.83441 0.00012 -0.00396 -0.00144 -0.00523 1.82919 A46 1.92213 -0.00006 -0.00190 -0.00114 -0.00305 1.91908 A47 1.92320 -0.00007 -0.00249 -0.00144 -0.00393 1.91927 D1 -2.05434 -0.00030 -0.00384 -0.02615 -0.03000 -2.08434 D2 0.06335 -0.00023 -0.00567 -0.02410 -0.02976 0.03359 D3 2.17876 -0.00037 -0.00238 -0.02644 -0.02880 2.14996 D4 1.10267 -0.00037 -0.01118 -0.02514 -0.03635 1.06631 D5 -3.06283 -0.00030 -0.01302 -0.02309 -0.03611 -3.09894 D6 -0.94742 -0.00044 -0.00973 -0.02543 -0.03515 -0.98257 D7 -3.12419 0.00001 -0.00812 0.00079 -0.00731 -3.13151 D8 0.00224 0.00007 -0.00082 -0.00022 -0.00106 0.00118 D9 -2.62735 0.00007 -0.01477 0.00197 -0.01284 -2.64019 D10 1.53304 -0.00014 -0.01483 -0.00130 -0.01617 1.51687 D11 -0.53393 0.00018 -0.01538 0.00286 -0.01256 -0.54648 D12 1.49303 -0.00014 -0.01220 -0.00101 -0.01319 1.47984 D13 -0.62977 -0.00036 -0.01226 -0.00428 -0.01652 -0.64629 D14 -2.69673 -0.00003 -0.01281 -0.00011 -0.01290 -2.70964 D15 -0.60747 0.00011 -0.01562 0.00150 -0.01409 -0.62156 D16 -2.73027 -0.00010 -0.01567 -0.00177 -0.01742 -2.74769 D17 1.48595 0.00022 -0.01622 0.00240 -0.01380 1.47215 D18 0.20402 0.00025 0.00871 0.01964 0.02828 0.23230 D19 2.33247 0.00040 0.00600 0.02144 0.02746 2.35993 D20 -1.86772 0.00029 0.00693 0.02084 0.02780 -1.83992 D21 2.88120 0.00021 0.01000 0.00265 0.01266 2.89386 D22 -1.24636 0.00003 0.01276 0.00237 0.01514 -1.23122 D23 0.80975 0.00014 0.01051 0.00348 0.01399 0.82374 D24 -1.28443 -0.00015 0.01032 0.00367 0.01399 -1.27044 D25 0.87119 -0.00033 0.01309 0.00339 0.01647 0.88766 D26 2.92730 -0.00022 0.01084 0.00450 0.01532 2.94262 D27 0.77919 0.00016 0.00964 0.00281 0.01247 0.79166 D28 2.93481 -0.00003 0.01240 0.00254 0.01495 2.94976 D29 -1.29226 0.00009 0.01015 0.00365 0.01379 -1.27847 D30 0.39950 0.00017 0.01183 0.00950 0.02132 0.42082 D31 -1.76235 0.00007 0.01231 0.00590 0.01821 -1.74414 D32 2.46655 -0.00022 0.01320 0.00547 0.01867 2.48522 D33 3.06165 0.00019 -0.00552 0.00846 0.00295 3.06460 D34 -1.11148 0.00011 -0.00519 0.00770 0.00251 -1.10897 D35 0.97835 0.00015 -0.00623 0.00723 0.00101 0.97936 D36 0.90599 -0.00010 -0.00648 0.00612 -0.00035 0.90564 D37 3.01604 -0.00018 -0.00615 0.00536 -0.00079 3.01525 D38 -1.17731 -0.00014 -0.00719 0.00490 -0.00230 -1.17961 D39 -1.13133 0.00006 -0.00478 0.00719 0.00240 -1.12893 D40 0.97872 -0.00001 -0.00446 0.00642 0.00196 0.98068 D41 3.06855 0.00002 -0.00549 0.00596 0.00045 3.06901 D42 -0.77606 -0.00019 -0.00816 0.00320 -0.00496 -0.78102 D43 1.37442 0.00013 -0.00698 0.00491 -0.00206 1.37236 D44 -2.86107 -0.00007 -0.00790 0.00323 -0.00467 -2.86574 D45 3.08640 0.00007 -0.00114 0.00581 0.00466 3.09106 D46 1.03526 0.00002 -0.00304 0.00526 0.00220 1.03746 D47 -1.11574 0.00003 -0.00056 0.00542 0.00490 -1.11084 D48 1.01479 0.00002 -0.00044 0.00730 0.00685 1.02164 D49 -1.03634 -0.00004 -0.00234 0.00675 0.00438 -1.03196 D50 3.09584 -0.00002 0.00014 0.00691 0.00709 3.10293 D51 -1.10946 0.00005 0.00081 0.00663 0.00743 -1.10203 D52 3.12259 -0.00000 -0.00109 0.00608 0.00497 3.12755 D53 0.97158 0.00002 0.00139 0.00625 0.00767 0.97926 D54 -3.05993 -0.00006 -0.00412 -0.00392 -0.00803 -3.06796 D55 -0.94521 0.00002 -0.00377 -0.00452 -0.00828 -0.95349 D56 1.15514 -0.00003 -0.00469 -0.00343 -0.00814 1.14700 D57 -3.13662 -0.00001 0.00020 0.00011 0.00035 -3.13627 D58 -1.05857 0.00001 0.00170 0.00010 0.00174 -1.05683 D59 1.04403 0.00000 0.00085 0.00126 0.00214 1.04617 D60 3.10492 0.00002 -0.00036 -0.00001 -0.00037 3.10455 D61 0.91056 0.00010 -0.00143 -0.00127 -0.00282 0.90774 D62 -0.98361 -0.00003 0.00018 0.00104 0.00134 -0.98227 D63 2.61811 -0.00057 -0.03313 -0.02988 -0.06290 2.55522 D64 0.40994 -0.00065 -0.02975 -0.03050 -0.06026 0.34967 D65 -1.81280 -0.00055 -0.02875 -0.03234 -0.06119 -1.87398 D66 -2.61201 0.00059 0.03289 0.02999 0.06277 -2.54924 D67 -0.40404 0.00066 0.02933 0.03035 0.05968 -0.34436 D68 1.81820 0.00053 0.02865 0.03213 0.06087 1.87908 Item Value Threshold Converged? Maximum Force 0.002080 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.070954 0.001800 NO RMS Displacement 0.017768 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529035 0.000000 3 C 2.522052 1.556725 0.000000 4 C 3.850908 2.586168 1.541962 0.000000 5 C 4.942617 3.921066 2.531036 1.538146 0.000000 6 C 6.275990 5.104312 3.885804 2.524889 1.522927 7 O 1.363659 2.397244 3.481873 4.866071 6.004275 8 O 1.205935 2.429032 3.039980 4.275301 5.136165 9 O 2.462257 1.422749 2.421535 3.214486 4.619735 10 O 3.172731 2.422618 1.422811 2.421425 3.042877 11 O 4.573845 3.104475 2.442385 1.419098 2.437936 12 O 4.867348 4.200048 2.895718 2.376980 1.420628 13 O 7.284111 6.271165 4.905588 3.762471 2.375438 14 P 8.820267 7.746771 6.442500 5.186658 3.919380 15 O 9.806137 8.861265 7.470994 6.365851 4.955959 16 O 8.945987 7.841983 6.744706 5.359564 4.368616 17 O 9.233003 7.999093 6.755977 5.431838 4.388540 18 H 2.115564 1.098201 2.175843 2.652077 4.055161 19 H 2.543226 2.171668 1.093528 2.147635 2.626384 20 H 3.948910 2.732267 2.171059 1.096258 2.143811 21 H 5.181029 4.241140 2.725610 2.163371 1.101753 22 H 6.400199 5.223132 4.224500 2.776220 2.170003 23 H 6.651708 5.344667 4.207271 2.816910 2.174647 24 H 1.896220 3.234708 4.214870 5.646784 6.685986 25 H 2.381049 1.952245 3.143744 4.128421 5.497393 26 H 3.112712 2.284439 1.917795 2.871112 3.782793 27 H 4.592419 3.217281 2.448986 1.919804 2.713568 28 H 5.767444 5.148903 3.785685 3.220370 1.938460 29 H 9.814548 8.752186 7.658113 6.298219 5.275224 30 H 10.161512 8.938651 7.669828 6.379256 5.295830 6 7 8 9 10 6 C 0.000000 7 O 7.342688 0.000000 8 O 6.488710 2.262932 0.000000 9 O 5.656079 2.592461 3.602903 0.000000 10 O 4.370062 3.675925 3.867908 2.612329 0.000000 11 O 2.861501 5.324471 5.263567 3.096162 2.773400 12 O 2.422276 6.075467 4.717984 5.232196 3.671854 13 O 1.457355 8.373786 7.354839 6.906653 5.246033 14 P 2.680542 9.918518 8.886214 8.317571 6.771511 15 O 3.960745 10.913338 9.767260 9.504448 7.719756 16 O 3.010281 10.127356 8.954211 8.486897 7.359256 17 O 3.047421 10.200848 9.501102 8.299312 6.881197 18 H 5.036718 3.107308 2.701706 2.079765 3.330244 19 H 4.092659 3.670904 2.613380 3.318409 2.053750 20 H 2.775608 5.088786 4.228660 3.540981 3.356188 21 H 2.144016 6.084530 5.458740 4.763070 2.690767 22 H 1.094612 7.547865 6.538366 5.866903 4.984723 23 H 1.091604 7.589129 7.038971 5.624640 4.463440 24 H 8.074335 0.978134 2.313098 3.568719 4.415390 25 H 6.597857 2.010575 3.580749 0.971558 3.207471 26 H 4.979623 3.322824 4.050406 1.943296 0.978054 27 H 3.323504 5.167033 5.378352 2.976777 2.243503 28 H 2.524710 6.954379 5.556329 6.144485 4.379309 29 H 3.962520 11.022456 9.760070 9.435328 8.289065 30 H 3.999570 11.110882 10.425595 9.208844 7.719811 11 12 13 14 15 11 O 0.000000 12 O 3.635986 0.000000 13 O 4.220932 2.764047 0.000000 14 P 5.437508 4.270181 1.598076 0.000000 15 O 6.738866 5.053097 2.605095 1.475808 0.000000 16 O 5.642428 4.568977 2.508738 1.625554 2.617702 17 O 5.255461 5.171773 2.507231 1.625172 2.617670 18 H 3.203570 4.244263 6.277433 7.662910 8.840282 19 H 3.353863 2.432227 4.878685 6.454766 7.333937 20 H 2.028146 2.564225 4.055046 5.353906 6.579909 21 H 2.751113 2.083179 2.621152 4.151158 5.030540 22 H 3.178570 2.693650 2.084685 2.939205 4.272898 23 H 2.587200 3.372895 2.095985 2.950438 4.307650 24 H 6.222307 6.593782 9.028711 10.593473 11.520294 25 H 4.062683 6.007430 7.817456 9.255091 10.413579 26 H 2.846260 4.518702 5.985609 7.458186 8.487344 27 H 0.974258 3.963494 4.516909 5.778843 6.990608 28 H 4.347594 0.971537 2.312902 3.726418 4.292704 29 H 6.612542 5.346295 3.305024 2.160606 2.645013 30 H 6.171723 6.033155 3.302342 2.160352 2.644395 16 17 18 19 20 16 O 0.000000 17 O 2.575597 0.000000 18 H 7.529982 7.971660 0.000000 19 H 6.766105 7.010990 2.658040 0.000000 20 H 5.195382 5.729878 2.345325 2.564505 0.000000 21 H 4.950682 4.448632 4.627409 2.851612 3.052796 22 H 2.640765 3.457769 4.922733 4.399633 2.579089 23 H 3.390527 2.694166 5.334411 4.647538 3.212302 24 H 10.804973 10.968645 3.854106 4.195432 5.829494 25 H 9.433976 9.252392 2.616608 3.886447 4.417839 26 H 7.983006 7.418638 3.253278 2.756295 3.714016 27 H 6.219584 5.494010 3.616397 3.411110 2.801030 28 H 4.187546 4.818064 5.215517 3.284831 3.438895 29 H 0.972827 3.129403 8.410021 7.619469 6.092045 30 H 3.131702 0.972773 8.935817 7.907624 6.700492 21 22 23 24 25 21 H 0.000000 22 H 3.065284 0.000000 23 H 2.470268 1.791828 0.000000 24 H 6.756722 8.268313 8.396335 0.000000 25 H 5.590087 6.807814 6.584700 2.960505 0.000000 26 H 3.496814 5.531905 4.922424 4.163155 2.468013 27 H 2.629067 3.877397 2.949756 6.069534 3.880275 28 H 2.347108 2.881429 3.523919 7.435264 6.922295 29 H 5.836753 3.573036 4.345946 11.674498 10.377601 30 H 5.267877 4.406302 3.637452 11.874649 10.155876 26 27 28 29 30 26 H 0.000000 27 H 2.234469 0.000000 28 H 5.273946 4.620722 0.000000 29 H 8.934795 7.191105 4.875436 0.000000 30 H 8.258573 6.352765 5.597076 3.437660 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.549796 -0.792965 0.225854 2 6 0 -3.467454 0.228876 0.575601 3 6 0 -2.196150 -0.041879 -0.281061 4 6 0 -0.891608 0.394998 0.415326 5 6 0 0.329470 -0.206133 -0.301265 6 6 0 1.629297 0.302540 0.307838 7 8 0 -5.674644 -0.193639 -0.259007 8 8 0 -4.442162 -1.986014 0.364883 9 8 0 -3.881967 1.573070 0.362206 10 8 0 -2.325351 0.646069 -1.519782 11 8 0 -0.797124 1.809427 0.480936 12 8 0 0.231015 -1.617132 -0.168697 13 8 0 2.695586 -0.388479 -0.405887 14 15 0 4.242145 -0.155272 -0.077833 15 8 0 5.194630 -0.968586 -0.858412 16 8 0 4.291531 -0.391155 1.529757 17 8 0 4.392606 1.451879 -0.266547 18 1 0 -3.223926 0.064597 1.633784 19 1 0 -2.128146 -1.114766 -0.481291 20 1 0 -0.886173 0.029341 1.448790 21 1 0 0.302321 0.088536 -1.362534 22 1 0 1.691657 0.043117 1.369433 23 1 0 1.736395 1.381151 0.178504 24 1 0 -6.318220 -0.905240 -0.449216 25 1 0 -4.845351 1.569646 0.236485 26 1 0 -2.948881 1.375547 -1.330938 27 1 0 -1.058493 2.123362 -0.403546 28 1 0 1.036299 -1.992192 -0.562057 29 1 0 5.140875 -0.793950 1.780282 30 1 0 5.273945 1.663805 -0.619558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183881 0.1386032 0.1325603 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4192129282 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09848143 A.U. after 11 cycles Convg = 0.7381D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003065151 RMS 0.000589671 Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00239 0.00259 0.00283 0.00307 Eigenvalues --- 0.00604 0.00905 0.01325 0.01329 0.01866 Eigenvalues --- 0.02478 0.03948 0.04058 0.04350 0.04459 Eigenvalues --- 0.04571 0.04715 0.04970 0.05276 0.05348 Eigenvalues --- 0.05478 0.05580 0.05652 0.05843 0.06119 Eigenvalues --- 0.07090 0.07261 0.07493 0.08307 0.11449 Eigenvalues --- 0.13596 0.14366 0.14478 0.15506 0.15991 Eigenvalues --- 0.16001 0.16032 0.16062 0.16216 0.16449 Eigenvalues --- 0.16914 0.17048 0.17821 0.19296 0.19830 Eigenvalues --- 0.20052 0.21277 0.21587 0.21932 0.22170 Eigenvalues --- 0.22960 0.23380 0.24609 0.25732 0.26527 Eigenvalues --- 0.27325 0.27769 0.28972 0.33912 0.34173 Eigenvalues --- 0.34227 0.34328 0.34392 0.34488 0.35276 Eigenvalues --- 0.38888 0.40443 0.41367 0.42084 0.42752 Eigenvalues --- 0.51273 0.51314 0.51440 0.51865 0.55355 Eigenvalues --- 0.73949 0.77200 0.77830 0.81075 0.91997 Eigenvalues --- 0.94049 0.98696 1.00860 1.072471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.07102 -0.40730 -0.83514 0.20255 -0.04483 DIIS coeff's: 0.20605 -0.21399 -0.14042 0.14200 -0.02478 DIIS coeff's: 0.09340 -0.07843 -0.01707 0.03037 0.01658 Cosine: 0.796 > 0.000 Length: 1.410 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04441480 RMS(Int)= 0.00170544 Iteration 2 RMS(Cart)= 0.00202700 RMS(Int)= 0.00005744 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00005737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005737 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88946 -0.00126 0.00402 -0.00264 0.00138 2.89084 R2 2.57694 -0.00241 0.00649 -0.00054 0.00595 2.58289 R3 2.27889 -0.00081 -0.00148 0.00035 -0.00113 2.27776 R4 2.94178 0.00001 -0.00735 -0.00052 -0.00786 2.93392 R5 2.68861 -0.00042 -0.00041 -0.00188 -0.00229 2.68632 R6 2.07530 -0.00001 0.00118 0.00073 0.00191 2.07721 R7 2.91389 0.00045 -0.00016 -0.00007 -0.00023 2.91366 R8 2.68872 0.00064 0.00037 0.00242 0.00279 2.69151 R9 2.06647 -0.00020 0.00058 -0.00109 -0.00052 2.06595 R10 2.90667 0.00008 0.00055 -0.00033 0.00022 2.90690 R11 2.68171 -0.00001 0.00241 -0.00138 0.00103 2.68274 R12 2.07163 0.00040 -0.00009 0.00087 0.00078 2.07241 R13 2.87791 -0.00006 0.00003 -0.00045 -0.00042 2.87750 R14 2.68460 0.00009 0.00226 -0.00023 0.00203 2.68663 R15 2.08201 0.00002 -0.00126 0.00074 -0.00051 2.08150 R16 2.75400 -0.00092 -0.00229 0.00046 -0.00182 2.75218 R17 2.06852 -0.00010 0.00026 -0.00005 0.00021 2.06872 R18 2.06283 -0.00016 0.00089 -0.00028 0.00060 2.06344 R19 1.84841 -0.00228 -0.00099 -0.00115 -0.00213 1.84627 R20 1.83598 -0.00039 0.00123 -0.00129 -0.00006 1.83592 R21 1.84825 0.00018 -0.00095 -0.00038 -0.00133 1.84693 R22 1.84108 -0.00052 -0.00032 -0.00055 -0.00087 1.84021 R23 1.83594 -0.00019 0.00045 -0.00058 -0.00013 1.83581 R24 3.01993 -0.00307 0.01380 -0.00030 0.01350 3.03342 R25 2.78887 -0.00066 -0.00178 0.00059 -0.00120 2.78768 R26 3.07185 -0.00235 -0.00066 0.00006 -0.00060 3.07126 R27 3.07113 -0.00235 0.00079 0.00016 0.00095 3.07208 R28 1.83838 -0.00173 -0.00052 -0.00030 -0.00082 1.83756 R29 1.83828 -0.00169 -0.00054 -0.00024 -0.00077 1.83750 A1 1.95143 0.00066 -0.00053 -0.00110 -0.00166 1.94978 A2 2.17925 -0.00063 0.00315 -0.00225 0.00087 2.18012 A3 2.15246 -0.00004 -0.00258 0.00335 0.00073 2.15320 A4 1.91343 0.00036 -0.00052 0.00160 0.00124 1.91467 A5 1.97235 0.00006 0.00036 -0.00239 -0.00195 1.97041 A6 1.85189 -0.00011 0.00046 -0.00164 -0.00104 1.85084 A7 1.89622 -0.00035 0.00185 -0.00326 -0.00140 1.89482 A8 1.89984 0.00012 -0.00034 0.00269 0.00242 1.90225 A9 1.92886 -0.00007 -0.00227 0.00330 0.00095 1.92981 A10 1.97480 0.00000 0.00131 0.00158 0.00289 1.97769 A11 1.89742 -0.00051 -0.00358 0.00251 -0.00106 1.89636 A12 1.89884 -0.00001 0.00058 -0.00359 -0.00301 1.89583 A13 1.91031 0.00041 0.00168 0.00116 0.00282 1.91313 A14 1.88395 0.00004 0.00024 0.00020 0.00044 1.88439 A15 1.89718 0.00007 -0.00024 -0.00208 -0.00233 1.89485 A16 1.92890 0.00020 0.00275 -0.00192 0.00081 1.92972 A17 1.93864 0.00040 0.00217 0.00082 0.00298 1.94162 A18 1.91287 -0.00034 -0.00077 -0.00066 -0.00138 1.91149 A19 1.93715 -0.00053 0.00014 -0.00147 -0.00138 1.93577 A20 1.88063 0.00013 -0.00361 0.00281 -0.00080 1.87983 A21 1.86350 0.00013 -0.00102 0.00059 -0.00041 1.86308 A22 1.93981 0.00006 0.00157 -0.00001 0.00157 1.94138 A23 1.86468 0.00036 -0.00190 0.00189 -0.00002 1.86467 A24 1.90146 -0.00020 0.00182 -0.00096 0.00085 1.90231 A25 1.93219 -0.00035 0.00047 -0.00156 -0.00106 1.93113 A26 1.89332 0.00008 -0.00029 -0.00013 -0.00040 1.89292 A27 1.93245 0.00005 -0.00171 0.00079 -0.00091 1.93154 A28 1.84443 0.00023 0.00111 -0.00039 0.00073 1.84516 A29 1.93623 -0.00015 -0.00016 -0.00150 -0.00157 1.93466 A30 1.94592 0.00007 -0.00297 0.00087 -0.00207 1.94385 A31 1.89749 -0.00010 0.00298 -0.00119 0.00179 1.89928 A32 1.91634 -0.00017 0.00124 0.00086 0.00206 1.91840 A33 1.92143 0.00012 -0.00203 0.00125 -0.00073 1.92071 A34 1.86726 -0.00021 0.00236 -0.00372 -0.00136 1.86590 A35 1.88071 0.00079 0.00114 0.00099 0.00213 1.88284 A36 1.82391 -0.00006 0.00178 0.00062 0.00240 1.82630 A37 1.83520 0.00017 0.00199 0.00155 0.00353 1.83873 A38 1.86315 0.00006 -0.00024 -0.00009 -0.00034 1.86281 A39 2.13927 -0.00033 -0.01099 -0.00058 -0.01157 2.12770 A40 2.02150 0.00034 -0.00967 0.00260 -0.00716 2.01434 A41 1.78364 0.00011 0.00601 0.00012 0.00635 1.78999 A42 1.78244 0.00008 0.00570 0.00015 0.00607 1.78851 A43 2.00809 -0.00033 0.00337 -0.00081 0.00256 2.01066 A44 2.00845 -0.00024 0.00253 -0.00026 0.00226 2.01071 A45 1.82919 0.00011 -0.00800 -0.00199 -0.00970 1.81948 A46 1.91908 -0.00023 -0.00310 -0.00218 -0.00528 1.91380 A47 1.91927 -0.00019 -0.00454 -0.00183 -0.00637 1.91289 D1 -2.08434 -0.00036 -0.05547 -0.02536 -0.08089 -2.16523 D2 0.03359 -0.00051 -0.05308 -0.03001 -0.08311 -0.04952 D3 2.14996 -0.00063 -0.05537 -0.02845 -0.08379 2.06617 D4 1.06631 0.00006 -0.05092 -0.02498 -0.07592 0.99039 D5 -3.09894 -0.00009 -0.04853 -0.02963 -0.07814 3.10610 D6 -0.98257 -0.00021 -0.05081 -0.02807 -0.07882 -1.06139 D7 -3.13151 0.00035 -0.00553 0.00470 -0.00088 -3.13239 D8 0.00118 -0.00006 -0.01013 0.00430 -0.00576 -0.00458 D9 -2.64019 -0.00002 -0.03204 -0.01200 -0.04402 -2.68421 D10 1.51687 -0.00018 -0.03247 -0.01631 -0.04878 1.46808 D11 -0.54648 0.00002 -0.03050 -0.01321 -0.04370 -0.59018 D12 1.47984 -0.00010 -0.03360 -0.00791 -0.04148 1.43836 D13 -0.64629 -0.00026 -0.03404 -0.01223 -0.04624 -0.69253 D14 -2.70964 -0.00006 -0.03207 -0.00912 -0.04116 -2.75080 D15 -0.62156 0.00012 -0.03163 -0.01157 -0.04323 -0.66479 D16 -2.74769 -0.00004 -0.03207 -0.01588 -0.04799 -2.79568 D17 1.47215 0.00016 -0.03010 -0.01278 -0.04291 1.42924 D18 0.23230 0.00010 0.04694 0.01958 0.06654 0.29884 D19 2.35993 0.00035 0.04819 0.01772 0.06583 2.42576 D20 -1.83992 0.00024 0.04747 0.02097 0.06849 -1.77144 D21 2.89386 0.00016 0.00767 -0.02263 -0.01496 2.87890 D22 -1.23122 -0.00010 0.01124 -0.02531 -0.01405 -1.24527 D23 0.82374 0.00009 0.01089 -0.02450 -0.01361 0.81012 D24 -1.27044 -0.00020 0.00521 -0.01752 -0.01233 -1.28277 D25 0.88766 -0.00046 0.00878 -0.02020 -0.01141 0.87625 D26 2.94262 -0.00027 0.00843 -0.01940 -0.01098 2.93164 D27 0.79166 0.00014 0.00597 -0.01926 -0.01330 0.77836 D28 2.94976 -0.00012 0.00954 -0.02194 -0.01238 2.93738 D29 -1.27847 0.00007 0.00919 -0.02113 -0.01195 -1.29041 D30 0.42082 -0.00013 0.02803 0.00315 0.03118 0.45200 D31 -1.74414 -0.00007 0.02765 -0.00121 0.02645 -1.71769 D32 2.48522 -0.00039 0.02658 -0.00091 0.02567 2.51089 D33 3.06460 0.00022 -0.00141 -0.00065 -0.00204 3.06256 D34 -1.10897 0.00006 -0.00106 -0.00136 -0.00243 -1.11140 D35 0.97936 0.00022 -0.00319 0.00013 -0.00306 0.97630 D36 0.90564 -0.00005 -0.00617 0.00070 -0.00546 0.90017 D37 3.01525 -0.00022 -0.00583 -0.00001 -0.00585 3.00940 D38 -1.17961 -0.00006 -0.00796 0.00148 -0.00648 -1.18608 D39 -1.12893 0.00000 -0.00289 -0.00085 -0.00374 -1.13267 D40 0.98068 -0.00016 -0.00255 -0.00156 -0.00412 0.97656 D41 3.06901 -0.00000 -0.00468 -0.00007 -0.00475 3.06425 D42 -0.78102 -0.00020 -0.02480 0.01347 -0.01133 -0.79236 D43 1.37236 -0.00004 -0.01967 0.01053 -0.00915 1.36321 D44 -2.86574 -0.00009 -0.02455 0.01345 -0.01109 -2.87683 D45 3.09106 0.00013 0.00365 -0.00544 -0.00179 3.08926 D46 1.03746 0.00020 -0.00049 -0.00302 -0.00353 1.03392 D47 -1.11084 0.00010 0.00414 -0.00418 0.00000 -1.11084 D48 1.02164 -0.00014 0.00471 -0.00679 -0.00209 1.01955 D49 -1.03196 -0.00007 0.00057 -0.00437 -0.00383 -1.03579 D50 3.10293 -0.00016 0.00521 -0.00553 -0.00030 3.10263 D51 -1.10203 -0.00003 0.00667 -0.00672 -0.00005 -1.10208 D52 3.12755 0.00004 0.00253 -0.00430 -0.00179 3.12577 D53 0.97926 -0.00006 0.00717 -0.00545 0.00174 0.98100 D54 -3.06796 -0.00002 -0.01492 0.00116 -0.01375 -3.08171 D55 -0.95349 0.00007 -0.01391 0.00142 -0.01247 -0.96596 D56 1.14700 -0.00002 -0.01499 0.00076 -0.01426 1.13274 D57 -3.13627 0.00008 0.00095 0.00179 0.00278 -3.13349 D58 -1.05683 -0.00002 0.00310 -0.00079 0.00225 -1.05459 D59 1.04617 -0.00004 0.00318 0.00052 0.00372 1.04989 D60 3.10455 0.00000 -0.00012 0.00000 -0.00012 3.10443 D61 0.90774 0.00013 -0.00288 -0.00066 -0.00372 0.90402 D62 -0.98227 -0.00004 0.00133 0.00138 0.00289 -0.97938 D63 2.55522 -0.00042 -0.08950 -0.02652 -0.11585 2.43936 D64 0.34967 -0.00073 -0.08366 -0.02939 -0.11310 0.23657 D65 -1.87398 -0.00027 -0.08309 -0.02692 -0.11015 -1.98413 D66 -2.54924 0.00042 0.08928 0.02649 0.11560 -2.43364 D67 -0.34436 0.00076 0.08268 0.02972 0.11244 -0.23192 D68 1.87908 0.00025 0.08263 0.02691 0.10968 1.98875 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.177540 0.001800 NO RMS Displacement 0.044383 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529764 0.000000 3 C 2.520328 1.552564 0.000000 4 C 3.861708 2.585048 1.541840 0.000000 5 C 4.949502 3.917277 2.531747 1.538263 0.000000 6 C 6.288780 5.103421 3.886824 2.526160 1.522707 7 O 1.366808 2.399061 3.517909 4.886472 6.043349 8 O 1.205339 2.429730 3.008842 4.284355 5.122625 9 O 2.460296 1.421537 2.415905 3.187009 4.603023 10 O 3.141097 2.419414 1.424287 2.424912 3.054762 11 O 4.582320 3.116051 2.445210 1.419643 2.437318 12 O 4.881735 4.190827 2.898611 2.377906 1.421704 13 O 7.292644 6.267191 4.905997 3.762793 2.375157 14 P 8.833705 7.743823 6.445355 5.186409 3.922249 15 O 9.818387 8.857664 7.474583 6.365373 4.957759 16 O 8.967302 7.835282 6.746047 5.357777 4.372080 17 O 9.244023 8.002069 6.761204 5.433967 4.395020 18 H 2.116127 1.099210 2.174726 2.668590 4.057068 19 H 2.551879 2.165577 1.093253 2.147656 2.622278 20 H 3.972970 2.726433 2.170246 1.096672 2.143614 21 H 5.175425 4.239869 2.725817 2.163900 1.101481 22 H 6.420709 5.218491 4.223912 2.774883 2.168761 23 H 6.658603 5.346468 4.206126 2.816868 2.173221 24 H 1.897225 3.235019 4.241641 5.667507 6.722535 25 H 2.389442 1.952590 3.158624 4.111076 5.497980 26 H 3.090642 2.292396 1.920273 2.863001 3.782829 27 H 4.600398 3.242232 2.460145 1.922409 2.710662 28 H 5.775230 5.137440 3.784320 3.221373 1.939126 29 H 9.791364 8.709334 7.622011 6.267783 5.242254 30 H 10.137930 8.914376 7.638716 6.356212 5.266828 6 7 8 9 10 6 C 0.000000 7 O 7.371884 0.000000 8 O 6.497167 2.265683 0.000000 9 O 5.630815 2.589601 3.600919 0.000000 10 O 4.379290 3.710216 3.781974 2.625437 0.000000 11 O 2.859210 5.330354 5.273765 3.072447 2.775160 12 O 2.422077 6.128168 4.712181 5.216009 3.688413 13 O 1.456390 8.414337 7.345875 6.887378 5.258736 14 P 2.677526 9.957181 8.890898 8.293225 6.787560 15 O 3.955336 10.963256 9.760492 9.486153 7.739041 16 O 3.010535 10.153310 8.991128 8.446478 7.371069 17 O 3.048228 10.232326 9.502444 8.278721 6.898200 18 H 5.050023 3.078294 2.728039 2.080156 3.337290 19 H 4.090624 3.732088 2.575565 3.318667 2.053144 20 H 2.778497 5.097812 4.280375 3.496716 3.357966 21 H 2.143329 6.131568 5.409018 4.762395 2.705223 22 H 1.094721 7.567386 6.575750 5.827593 4.990695 23 H 1.091924 7.608233 7.040619 5.599745 4.467361 24 H 8.105299 0.977005 2.315052 3.564817 4.425502 25 H 6.582184 2.013287 3.591813 0.971526 3.248196 26 H 4.973650 3.354291 3.986522 1.968720 0.977353 27 H 3.313785 5.191042 5.368364 2.984702 2.252767 28 H 2.529448 7.007330 5.536853 6.128409 4.390483 29 H 3.942655 11.009272 9.743627 9.372168 8.271682 30 H 3.981303 11.107816 10.388708 9.162417 7.687173 11 12 13 14 15 11 O 0.000000 12 O 3.636432 0.000000 13 O 4.219164 2.762439 0.000000 14 P 5.431254 4.274397 1.605218 0.000000 15 O 6.733192 5.056232 2.604853 1.475176 0.000000 16 O 5.631478 4.575757 2.520455 1.625239 2.619034 17 O 5.251010 5.179089 2.519305 1.625677 2.619456 18 H 3.252236 4.221420 6.279662 7.667258 8.837908 19 H 3.354996 2.432914 4.873808 6.455366 7.334190 20 H 2.028616 2.562443 4.055573 5.351850 6.576936 21 H 2.753788 2.083265 2.620762 4.157435 5.035912 22 H 3.171448 2.693337 2.085228 2.932858 4.265313 23 H 2.583387 3.372416 2.096853 2.946800 4.301990 24 H 6.226295 6.649429 9.069246 10.635379 11.572432 25 H 4.038808 6.012498 7.813670 9.242917 10.412781 26 H 2.831986 4.527214 5.984899 7.457617 8.492011 27 H 0.973799 3.965269 4.508093 5.766109 6.979289 28 H 4.348147 0.971470 2.315968 3.740003 4.303046 29 H 6.594542 5.292548 3.283326 2.156377 2.627211 30 H 6.146053 6.007918 3.280326 2.156127 2.626340 16 17 18 19 20 16 O 0.000000 17 O 2.566093 0.000000 18 H 7.530445 7.991952 0.000000 19 H 6.770074 7.013175 2.637160 0.000000 20 H 5.192146 5.729807 2.352821 2.568536 0.000000 21 H 4.956416 4.460774 4.633077 2.841237 3.052885 22 H 2.637314 3.451989 4.930993 4.400470 2.579546 23 H 3.388340 2.693715 5.361341 4.642635 3.215436 24 H 10.842301 10.999782 3.831336 4.250177 5.849213 25 H 9.397964 9.239897 2.593944 3.913970 4.375447 26 H 7.975746 7.417007 3.273776 2.762091 3.704364 27 H 6.203078 5.481569 3.673927 3.416397 2.803939 28 H 4.208959 4.832998 5.192843 3.278255 3.441082 29 H 0.972394 3.164529 8.371168 7.573381 6.056005 30 H 3.165949 0.972364 8.940162 7.870181 6.689817 21 22 23 24 25 21 H 0.000000 22 H 3.063985 0.000000 23 H 2.468575 1.791725 0.000000 24 H 6.792334 8.297039 8.414211 0.000000 25 H 5.612701 6.772048 6.565511 2.965702 0.000000 26 H 3.501861 5.521428 4.909581 4.170495 2.519619 27 H 2.628773 3.865162 2.934211 6.082836 3.892906 28 H 2.341585 2.890723 3.526973 7.489875 6.929068 29 H 5.811245 3.546780 4.348982 11.668545 10.316716 30 H 5.226476 4.405817 3.617865 11.867920 10.116813 26 27 28 29 30 26 H 0.000000 27 H 2.231022 0.000000 28 H 5.277963 4.618405 0.000000 29 H 8.905331 7.168822 4.829816 0.000000 30 H 8.211337 6.305762 5.574534 3.535811 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560484 -0.779118 0.217200 2 6 0 -3.461349 0.221792 0.578118 3 6 0 -2.195102 -0.061298 -0.274487 4 6 0 -0.888847 0.403438 0.400042 5 6 0 0.331249 -0.225288 -0.294452 6 6 0 1.633032 0.309090 0.287302 7 8 0 -5.710344 -0.149709 -0.169880 8 8 0 -4.448353 -1.977787 0.276020 9 8 0 -3.853596 1.572397 0.371297 10 8 0 -2.339733 0.587395 -1.534198 11 8 0 -0.791380 1.819685 0.411458 12 8 0 0.235798 -1.630666 -0.101986 13 8 0 2.696815 -0.411422 -0.398482 14 15 0 4.246324 -0.152476 -0.068796 15 8 0 5.201320 -0.995333 -0.812918 16 8 0 4.295294 -0.312945 1.547760 17 8 0 4.395530 1.447230 -0.316795 18 1 0 -3.226067 0.045831 1.637336 19 1 0 -2.122187 -1.138840 -0.444158 20 1 0 -0.881159 0.077713 1.447197 21 1 0 0.300719 0.023194 -1.367105 22 1 0 1.696820 0.096762 1.359339 23 1 0 1.736860 1.381726 0.111323 24 1 0 -6.361859 -0.848522 -0.374150 25 1 0 -4.822424 1.594396 0.302368 26 1 0 -2.946897 1.333142 -1.359747 27 1 0 -1.044093 2.102731 -0.485373 28 1 0 1.034658 -2.021393 -0.493022 29 1 0 5.101348 -0.792416 1.804536 30 1 0 5.237634 1.630357 -0.767148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271182 0.1383696 0.1323025 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.0895105427 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09881645 A.U. after 12 cycles Convg = 0.7539D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006072130 RMS 0.000804162 Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00189 0.00249 0.00262 0.00314 Eigenvalues --- 0.00541 0.00908 0.01325 0.01340 0.01870 Eigenvalues --- 0.02478 0.03945 0.04085 0.04339 0.04452 Eigenvalues --- 0.04560 0.04720 0.04970 0.05276 0.05335 Eigenvalues --- 0.05478 0.05601 0.05647 0.05828 0.06107 Eigenvalues --- 0.07103 0.07270 0.07462 0.08334 0.11445 Eigenvalues --- 0.13605 0.14404 0.14456 0.15525 0.15993 Eigenvalues --- 0.16001 0.16029 0.16050 0.16187 0.16456 Eigenvalues --- 0.16935 0.17056 0.17896 0.19287 0.19816 Eigenvalues --- 0.20024 0.21306 0.21609 0.21886 0.22210 Eigenvalues --- 0.22956 0.23412 0.25161 0.25520 0.26532 Eigenvalues --- 0.27277 0.27746 0.28748 0.33929 0.34179 Eigenvalues --- 0.34232 0.34315 0.34400 0.34498 0.35369 Eigenvalues --- 0.38773 0.40563 0.41380 0.42098 0.42836 Eigenvalues --- 0.51271 0.51318 0.51452 0.51831 0.55140 Eigenvalues --- 0.74899 0.77199 0.78130 0.80424 0.92848 Eigenvalues --- 0.95771 0.98695 1.02781 1.103611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33978 0.37476 -0.70658 -0.17201 0.19179 DIIS coeff's: -0.06417 0.14229 -0.10798 -0.17429 0.17579 DIIS coeff's: -0.03096 0.08066 -0.08561 0.04767 -0.03221 DIIS coeff's: 0.02106 Cosine: 0.847 > 0.000 Length: 1.177 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03436860 RMS(Int)= 0.00123109 Iteration 2 RMS(Cart)= 0.00144507 RMS(Int)= 0.00004407 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00004405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89084 -0.00079 0.00069 -0.00090 -0.00021 2.89063 R2 2.58289 -0.00453 0.00174 -0.00192 -0.00018 2.58271 R3 2.27776 -0.00032 -0.00141 0.00113 -0.00028 2.27748 R4 2.93392 -0.00029 -0.00495 -0.00232 -0.00727 2.92665 R5 2.68632 -0.00006 -0.00145 0.00025 -0.00120 2.68512 R6 2.07721 0.00002 0.00056 0.00104 0.00160 2.07881 R7 2.91366 0.00068 0.00123 0.00010 0.00133 2.91498 R8 2.69151 0.00011 0.00111 0.00053 0.00164 2.69316 R9 2.06595 -0.00015 -0.00003 -0.00058 -0.00061 2.06534 R10 2.90690 -0.00012 0.00038 -0.00075 -0.00037 2.90652 R11 2.68274 -0.00050 0.00131 -0.00204 -0.00072 2.68201 R12 2.07241 0.00012 0.00038 0.00005 0.00043 2.07284 R13 2.87750 0.00020 0.00050 0.00015 0.00064 2.87814 R14 2.68663 -0.00040 0.00135 -0.00077 0.00058 2.68721 R15 2.08150 0.00023 -0.00057 0.00095 0.00038 2.08188 R16 2.75218 -0.00063 -0.00387 0.00118 -0.00269 2.74949 R17 2.06872 -0.00010 0.00010 0.00002 0.00012 2.06884 R18 2.06344 -0.00028 0.00033 -0.00029 0.00004 2.06348 R19 1.84627 -0.00128 -0.00291 0.00042 -0.00249 1.84378 R20 1.83592 -0.00051 0.00013 -0.00078 -0.00065 1.83527 R21 1.84693 0.00039 -0.00059 -0.00002 -0.00061 1.84632 R22 1.84021 -0.00029 -0.00102 0.00027 -0.00074 1.83947 R23 1.83581 -0.00019 0.00007 -0.00034 -0.00028 1.83554 R24 3.03342 -0.00607 0.00717 -0.00227 0.00489 3.03832 R25 2.78768 0.00019 -0.00185 0.00129 -0.00056 2.78712 R26 3.07126 -0.00287 -0.00451 0.00027 -0.00425 3.06701 R27 3.07208 -0.00327 -0.00339 0.00001 -0.00337 3.06871 R28 1.83756 -0.00124 -0.00229 0.00067 -0.00162 1.83594 R29 1.83750 -0.00121 -0.00227 0.00071 -0.00155 1.83595 A1 1.94978 0.00083 0.00260 -0.00184 0.00072 1.95050 A2 2.18012 -0.00010 -0.00049 0.00098 0.00046 2.18059 A3 2.15320 -0.00074 -0.00219 0.00077 -0.00145 2.15175 A4 1.91467 0.00029 0.00087 0.00031 0.00130 1.91596 A5 1.97041 0.00042 0.00041 0.00007 0.00055 1.97096 A6 1.85084 -0.00021 0.00043 -0.00163 -0.00111 1.84973 A7 1.89482 -0.00077 -0.00157 -0.00244 -0.00401 1.89081 A8 1.90225 0.00016 0.00132 0.00048 0.00183 1.90408 A9 1.92981 0.00015 -0.00160 0.00330 0.00165 1.93146 A10 1.97769 0.00052 0.00271 0.00095 0.00367 1.98136 A11 1.89636 -0.00078 -0.00354 -0.00075 -0.00427 1.89208 A12 1.89583 -0.00013 -0.00210 -0.00086 -0.00299 1.89284 A13 1.91313 0.00020 0.00293 -0.00243 0.00053 1.91365 A14 1.88439 -0.00006 0.00097 0.00278 0.00375 1.88814 A15 1.89485 0.00025 -0.00115 0.00032 -0.00085 1.89400 A16 1.92972 -0.00019 0.00154 -0.00182 -0.00029 1.92942 A17 1.94162 0.00050 0.00258 -0.00011 0.00246 1.94407 A18 1.91149 -0.00012 -0.00007 0.00076 0.00071 1.91221 A19 1.93577 -0.00037 -0.00097 -0.00192 -0.00292 1.93285 A20 1.87983 0.00018 -0.00216 0.00284 0.00068 1.88050 A21 1.86308 -0.00000 -0.00116 0.00049 -0.00066 1.86243 A22 1.94138 0.00000 0.00232 -0.00171 0.00062 1.94200 A23 1.86467 0.00028 -0.00073 0.00237 0.00163 1.86630 A24 1.90231 -0.00024 0.00040 -0.00208 -0.00169 1.90062 A25 1.93113 -0.00023 -0.00062 -0.00051 -0.00111 1.93002 A26 1.89292 0.00013 -0.00007 0.00015 0.00009 1.89301 A27 1.93154 0.00005 -0.00133 0.00178 0.00046 1.93200 A28 1.84516 0.00018 0.00144 -0.00001 0.00144 1.84659 A29 1.93466 -0.00009 -0.00103 -0.00060 -0.00159 1.93307 A30 1.94385 0.00026 -0.00145 0.00115 -0.00028 1.94357 A31 1.89928 -0.00008 0.00205 -0.00063 0.00143 1.90071 A32 1.91840 -0.00033 0.00021 -0.00083 -0.00064 1.91775 A33 1.92071 0.00005 -0.00111 0.00083 -0.00025 1.92045 A34 1.86590 -0.00012 0.00109 -0.00153 -0.00044 1.86546 A35 1.88284 0.00047 0.00263 0.00033 0.00296 1.88580 A36 1.82630 -0.00061 0.00036 -0.00291 -0.00254 1.82376 A37 1.83873 -0.00042 0.00093 -0.00222 -0.00129 1.83744 A38 1.86281 0.00001 -0.00056 0.00031 -0.00025 1.86256 A39 2.12770 0.00059 -0.00819 0.00256 -0.00564 2.12206 A40 2.01434 0.00032 -0.00585 0.00047 -0.00545 2.00888 A41 1.78999 0.00020 0.00513 0.00190 0.00721 1.79721 A42 1.78851 0.00014 0.00483 0.00178 0.00680 1.79531 A43 2.01066 -0.00030 0.00102 -0.00015 0.00086 2.01152 A44 2.01071 -0.00019 0.00071 0.00033 0.00103 2.01174 A45 1.81948 -0.00012 -0.00554 -0.00439 -0.00973 1.80976 A46 1.91380 -0.00035 -0.00345 -0.00159 -0.00504 1.90876 A47 1.91289 -0.00024 -0.00434 -0.00099 -0.00533 1.90756 D1 -2.16523 -0.00019 -0.04969 -0.02435 -0.07407 -2.23931 D2 -0.04952 -0.00070 -0.05070 -0.02720 -0.07790 -0.12743 D3 2.06617 -0.00041 -0.05212 -0.02417 -0.07628 1.98989 D4 0.99039 0.00038 -0.04289 -0.01739 -0.06030 0.93010 D5 3.10610 -0.00012 -0.04391 -0.02023 -0.06412 3.04198 D6 -1.06139 0.00017 -0.04533 -0.01721 -0.06250 -1.12389 D7 -3.13239 0.00051 -0.00030 0.00882 0.00848 -3.12391 D8 -0.00458 -0.00005 -0.00703 0.00198 -0.00501 -0.00959 D9 -2.68421 0.00008 -0.02282 -0.00063 -0.02344 -2.70766 D10 1.46808 0.00003 -0.02588 0.00238 -0.02348 1.44460 D11 -0.59018 0.00024 -0.02133 0.00290 -0.01844 -0.60862 D12 1.43836 -0.00012 -0.02304 0.00068 -0.02234 1.41602 D13 -0.69253 -0.00016 -0.02610 0.00369 -0.02238 -0.71491 D14 -2.75080 0.00005 -0.02155 0.00420 -0.01733 -2.76813 D15 -0.66479 0.00007 -0.02085 -0.00214 -0.02302 -0.68781 D16 -2.79568 0.00002 -0.02391 0.00087 -0.02306 -2.81874 D17 1.42924 0.00024 -0.01936 0.00138 -0.01801 1.41122 D18 0.29884 0.00023 0.04488 0.02796 0.07287 0.37171 D19 2.42576 0.00032 0.04543 0.02669 0.07206 2.49782 D20 -1.77144 0.00012 0.04503 0.02773 0.07279 -1.69865 D21 2.87890 0.00023 -0.00407 -0.00967 -0.01374 2.86516 D22 -1.24527 -0.00004 -0.00245 -0.01353 -0.01596 -1.26123 D23 0.81012 0.00019 -0.00231 -0.01252 -0.01483 0.79529 D24 -1.28277 -0.00027 -0.00459 -0.01174 -0.01634 -1.29911 D25 0.87625 -0.00054 -0.00297 -0.01560 -0.01856 0.85768 D26 2.93164 -0.00031 -0.00283 -0.01459 -0.01744 2.91420 D27 0.77836 0.00010 -0.00378 -0.01110 -0.01489 0.76347 D28 2.93738 -0.00016 -0.00216 -0.01496 -0.01711 2.92026 D29 -1.29041 0.00007 -0.00202 -0.01396 -0.01599 -1.30640 D30 0.45200 0.00002 0.02526 -0.00037 0.02488 0.47688 D31 -1.71769 -0.00024 0.02226 0.00053 0.02280 -1.69489 D32 2.51089 -0.00043 0.02010 -0.00163 0.01847 2.52936 D33 3.06256 0.00018 0.00796 -0.01295 -0.00498 3.05758 D34 -1.11140 0.00008 0.00814 -0.01308 -0.00494 -1.11633 D35 0.97630 0.00017 0.00636 -0.01075 -0.00439 0.97191 D36 0.90017 -0.00006 0.00428 -0.01014 -0.00586 0.89432 D37 3.00940 -0.00016 0.00446 -0.01027 -0.00582 3.00359 D38 -1.18608 -0.00007 0.00268 -0.00795 -0.00527 -1.19135 D39 -1.13267 0.00004 0.00748 -0.01134 -0.00387 -1.13654 D40 0.97656 -0.00006 0.00766 -0.01147 -0.00383 0.97273 D41 3.06425 0.00003 0.00587 -0.00914 -0.00328 3.06098 D42 -0.79236 0.00008 -0.02365 0.02043 -0.00322 -0.79558 D43 1.36321 -0.00008 -0.02056 0.01662 -0.00394 1.35927 D44 -2.87683 -0.00006 -0.02435 0.01928 -0.00507 -2.88190 D45 3.08926 0.00020 0.00353 0.01566 0.01919 3.10846 D46 1.03392 0.00025 0.00077 0.01673 0.01749 1.05141 D47 -1.11084 0.00006 0.00384 0.01528 0.01914 -1.09170 D48 1.01955 -0.00000 0.00335 0.01413 0.01748 1.03703 D49 -1.03579 0.00004 0.00059 0.01520 0.01578 -1.02001 D50 3.10263 -0.00014 0.00366 0.01375 0.01743 3.12006 D51 -1.10208 -0.00001 0.00539 0.01216 0.01755 -1.08453 D52 3.12577 0.00004 0.00263 0.01323 0.01584 -3.14158 D53 0.98100 -0.00015 0.00570 0.01178 0.01749 0.99849 D54 -3.08171 0.00003 -0.01257 0.00648 -0.00608 -3.08779 D55 -0.96596 0.00008 -0.01055 0.00558 -0.00495 -0.97091 D56 1.13274 0.00012 -0.01185 0.00660 -0.00527 1.12747 D57 -3.13349 0.00009 0.00157 0.00061 0.00221 -3.13128 D58 -1.05459 0.00003 0.00232 -0.00042 0.00187 -1.05272 D59 1.04989 -0.00015 0.00235 -0.00031 0.00205 1.05194 D60 3.10443 0.00003 -0.00015 0.00082 0.00067 3.10510 D61 0.90402 0.00006 -0.00160 -0.00071 -0.00242 0.90161 D62 -0.97938 0.00009 0.00068 0.00287 0.00366 -0.97572 D63 2.43936 -0.00022 -0.08404 -0.02270 -0.10660 2.33277 D64 0.23657 -0.00058 -0.08096 -0.02462 -0.10561 0.13096 D65 -1.98413 -0.00004 -0.07832 -0.02150 -0.09994 -2.08407 D66 -2.43364 0.00025 0.08390 0.02305 0.10680 -2.32684 D67 -0.23192 0.00064 0.08039 0.02518 0.10560 -0.12632 D68 1.98875 0.00003 0.07795 0.02176 0.09982 2.08858 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.143858 0.001800 NO RMS Displacement 0.034335 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529656 0.000000 3 C 2.518233 1.548718 0.000000 4 C 3.867764 2.585532 1.542544 0.000000 5 C 4.950131 3.913879 2.531908 1.538066 0.000000 6 C 6.294721 5.103714 3.887621 2.526813 1.523048 7 O 1.366711 2.399477 3.547293 4.903979 6.072306 8 O 1.205192 2.429793 2.984550 4.285641 5.104603 9 O 2.460135 1.420903 2.408739 3.170286 4.591762 10 O 3.121290 2.413212 1.425157 2.426644 3.065862 11 O 4.591471 3.129287 2.447541 1.419260 2.434396 12 O 4.887835 4.184598 2.903418 2.379419 1.422010 13 O 7.297995 6.266240 4.906234 3.763206 2.375604 14 P 8.841411 7.743011 6.445686 5.185356 3.923227 15 O 9.825147 8.855628 7.473823 6.363438 4.956575 16 O 8.991950 7.846387 6.756636 5.367073 4.377642 17 O 9.246078 7.999502 6.760760 5.430782 4.401926 18 H 2.115793 1.100057 2.173329 2.679740 4.056890 19 H 2.552805 2.159744 1.092932 2.150833 2.620049 20 H 3.987530 2.724005 2.171556 1.096900 2.144116 21 H 5.165513 4.235212 2.722291 2.162625 1.101681 22 H 6.437939 5.225642 4.230466 2.782363 2.167968 23 H 6.654687 5.340490 4.199755 2.808632 2.173339 24 H 1.895890 3.233838 4.265016 5.684016 6.748903 25 H 2.405214 1.953776 3.172538 4.101135 5.501227 26 H 3.078581 2.290077 1.919020 2.852011 3.782813 27 H 4.605914 3.260078 2.463075 1.920904 2.704476 28 H 5.777179 5.129744 3.786317 3.222368 1.939122 29 H 9.769004 8.681174 7.591019 6.243615 5.206130 30 H 10.097380 8.875198 7.594132 6.319577 5.232945 6 7 8 9 10 6 C 0.000000 7 O 7.394607 0.000000 8 O 6.495326 2.264589 0.000000 9 O 5.615895 2.595255 3.599089 0.000000 10 O 4.385694 3.749760 3.722150 2.621996 0.000000 11 O 2.853448 5.347598 5.278018 3.064942 2.770340 12 O 2.421682 6.161585 4.702250 5.205102 3.708464 13 O 1.454969 8.445075 7.337450 6.872386 5.262861 14 P 2.674411 9.984823 8.890985 8.274307 6.790788 15 O 3.949905 10.996988 9.754643 9.467626 7.740184 16 O 3.013521 10.181860 9.022601 8.435331 7.382926 17 O 3.050110 10.254512 9.495452 8.256902 6.902285 18 H 5.059642 3.048543 2.748750 2.081416 3.337433 19 H 4.091809 3.769913 2.544829 3.313776 2.053044 20 H 2.781735 5.100358 4.312791 3.468553 3.358556 21 H 2.143841 6.168606 5.362740 4.758448 2.716086 22 H 1.094784 7.587157 6.597793 5.816171 5.001311 23 H 1.091945 7.621290 7.028153 5.577064 4.466243 24 H 8.127680 0.975686 2.312699 3.568217 4.451668 25 H 6.573255 2.033249 3.608878 0.971183 3.280648 26 H 4.965963 3.397892 3.943001 1.967450 0.977030 27 H 3.302810 5.223094 5.353898 2.994821 2.247740 28 H 2.530647 7.042480 5.517262 6.117646 4.408355 29 H 3.919324 10.994656 9.720442 9.333657 8.248323 30 H 3.957845 11.087837 10.336541 9.103342 7.633578 11 12 13 14 15 11 O 0.000000 12 O 3.635300 0.000000 13 O 4.207186 2.772732 0.000000 14 P 5.415382 4.284655 1.607808 0.000000 15 O 6.714355 5.068963 2.602340 1.474878 0.000000 16 O 5.629809 4.583955 2.527981 1.622992 2.617565 17 O 5.231545 5.192382 2.526782 1.623892 2.618525 18 H 3.288219 4.205695 6.286534 7.675913 8.843935 19 H 3.356726 2.439328 4.875876 6.459748 7.337856 20 H 2.027974 2.563144 4.064063 5.357954 6.585073 21 H 2.751633 2.084006 2.613229 4.153987 5.026335 22 H 3.177544 2.684472 2.085074 2.928380 4.259850 23 H 2.566147 3.372369 2.095172 2.942069 4.295205 24 H 6.240475 6.683918 9.099888 10.664758 11.608112 25 H 4.030066 6.018127 7.811110 9.232349 10.407889 26 H 2.812980 4.537410 5.976172 7.445444 8.479415 27 H 0.973405 3.962835 4.486351 5.740976 6.948608 28 H 4.345791 0.971324 2.330106 3.755750 4.320993 29 H 6.578729 5.238523 3.255074 2.150260 2.611918 30 H 6.094141 5.986712 3.251633 2.150248 2.611657 16 17 18 19 20 16 O 0.000000 17 O 2.553187 0.000000 18 H 7.551439 8.001583 0.000000 19 H 6.785455 7.016673 2.625988 0.000000 20 H 5.208828 5.727799 2.359072 2.579122 0.000000 21 H 4.957761 4.471601 4.632632 2.828537 3.052514 22 H 2.639852 3.448299 4.947259 4.407820 2.589954 23 H 3.387999 2.694536 5.369026 4.637265 3.206454 24 H 10.875693 11.022036 3.805191 4.284222 5.857219 25 H 9.385782 9.223725 2.570321 3.934231 4.342295 26 H 7.971443 7.402896 3.276470 2.764204 3.689680 27 H 6.193148 5.456687 3.711517 3.413792 2.803014 28 H 4.218401 4.854474 5.176912 3.279151 3.443506 29 H 0.971537 3.190000 8.351616 7.536204 6.037500 30 H 3.191129 0.971541 8.924288 7.828016 6.669063 21 22 23 24 25 21 H 0.000000 22 H 3.063778 0.000000 23 H 2.475118 1.791636 0.000000 24 H 6.821806 8.319350 8.425663 0.000000 25 H 5.632066 6.758154 6.546743 2.986244 0.000000 26 H 3.506439 5.517936 4.892147 4.200727 2.558159 27 H 2.622182 3.866029 2.915032 6.106316 3.911436 28 H 2.340135 2.881362 3.531747 7.525461 6.937118 29 H 5.774318 3.520175 4.345665 11.654720 10.275541 30 H 5.178923 4.399875 3.592066 11.845646 10.063973 26 27 28 29 30 26 H 0.000000 27 H 2.218541 0.000000 28 H 5.287265 4.612706 0.000000 29 H 8.872450 7.144796 4.770792 0.000000 30 H 8.142668 6.235037 5.559428 3.617370 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.567958 -0.767223 0.201611 2 6 0 -3.460202 0.220129 0.572905 3 6 0 -2.194509 -0.070787 -0.270847 4 6 0 -0.887458 0.405787 0.395437 5 6 0 0.331258 -0.246845 -0.278691 6 6 0 1.634858 0.301090 0.287056 7 8 0 -5.737221 -0.126906 -0.099582 8 8 0 -4.451070 -1.966731 0.199121 9 8 0 -3.834041 1.575172 0.365374 10 8 0 -2.343984 0.561671 -1.539203 11 8 0 -0.778946 1.820642 0.368789 12 8 0 0.233887 -1.646120 -0.044898 13 8 0 2.697537 -0.422741 -0.393910 14 15 0 4.247532 -0.146656 -0.067815 15 8 0 5.202750 -0.993891 -0.806068 16 8 0 4.309201 -0.280266 1.548492 17 8 0 4.392796 1.449768 -0.327343 18 1 0 -3.235055 0.037700 1.634108 19 1 0 -2.123661 -1.150130 -0.427366 20 1 0 -0.884149 0.109068 1.451437 21 1 0 0.300816 -0.029448 -1.358280 22 1 0 1.704252 0.104731 1.361849 23 1 0 1.732758 1.371595 0.095277 24 1 0 -6.393345 -0.818286 -0.308047 25 1 0 -4.804063 1.621463 0.354868 26 1 0 -2.935683 1.319674 -1.366254 27 1 0 -1.023356 2.079614 -0.537143 28 1 0 1.029723 -2.049571 -0.428750 29 1 0 5.069616 -0.831360 1.797386 30 1 0 5.185966 1.617095 -0.862858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336679 0.1382417 0.1321431 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.2366867937 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09904355 A.U. after 12 cycles Convg = 0.4309D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006377471 RMS 0.000744112 Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 3.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00180 0.00251 0.00305 0.00338 Eigenvalues --- 0.00519 0.00908 0.01327 0.01335 0.01919 Eigenvalues --- 0.02478 0.03954 0.04084 0.04326 0.04448 Eigenvalues --- 0.04561 0.04747 0.04972 0.05276 0.05367 Eigenvalues --- 0.05478 0.05610 0.05666 0.05794 0.06124 Eigenvalues --- 0.07107 0.07276 0.07512 0.08372 0.11445 Eigenvalues --- 0.13600 0.14398 0.14421 0.15500 0.15987 Eigenvalues --- 0.16000 0.16014 0.16047 0.16189 0.16426 Eigenvalues --- 0.16937 0.17172 0.17920 0.19419 0.19773 Eigenvalues --- 0.20141 0.21305 0.21685 0.21840 0.22203 Eigenvalues --- 0.23109 0.23425 0.24685 0.25649 0.26564 Eigenvalues --- 0.27266 0.27717 0.28761 0.34052 0.34187 Eigenvalues --- 0.34233 0.34344 0.34400 0.34491 0.35728 Eigenvalues --- 0.38518 0.40560 0.41399 0.42143 0.42831 Eigenvalues --- 0.51288 0.51352 0.51468 0.51865 0.54010 Eigenvalues --- 0.69222 0.75460 0.77202 0.78427 0.90921 Eigenvalues --- 0.94450 0.96854 0.98734 1.031871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.14299 0.52946 -1.24537 0.32111 0.28862 DIIS coeff's: 0.00097 -0.02959 -0.00944 0.02952 -0.14329 DIIS coeff's: 0.14449 -0.02387 0.06125 -0.12093 0.05766 DIIS coeff's: -0.02166 0.01806 Cosine: 0.672 > 0.000 Length: 1.246 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04086463 RMS(Int)= 0.00098254 Iteration 2 RMS(Cart)= 0.00127119 RMS(Int)= 0.00005474 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00005473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89063 -0.00044 -0.00195 0.00070 -0.00125 2.88938 R2 2.58271 -0.00465 -0.00233 -0.00299 -0.00532 2.57739 R3 2.27748 0.00018 -0.00080 0.00132 0.00052 2.27801 R4 2.92665 0.00057 -0.00012 -0.00125 -0.00138 2.92527 R5 2.68512 0.00001 -0.00178 0.00124 -0.00054 2.68458 R6 2.07881 0.00000 -0.00044 0.00138 0.00094 2.07974 R7 2.91498 0.00049 0.00123 0.00183 0.00306 2.91804 R8 2.69316 0.00038 0.00172 0.00033 0.00205 2.69521 R9 2.06534 -0.00009 -0.00064 0.00018 -0.00045 2.06489 R10 2.90652 0.00008 0.00087 -0.00075 0.00012 2.90664 R11 2.68201 -0.00021 0.00022 -0.00183 -0.00161 2.68040 R12 2.07284 -0.00002 0.00037 -0.00029 0.00008 2.07292 R13 2.87814 -0.00008 0.00061 -0.00036 0.00025 2.87839 R14 2.68721 -0.00047 0.00001 -0.00084 -0.00082 2.68639 R15 2.08188 0.00016 0.00029 0.00056 0.00085 2.08272 R16 2.74949 0.00005 -0.00288 0.00168 -0.00121 2.74829 R17 2.06884 -0.00006 -0.00019 0.00019 -0.00000 2.06884 R18 2.06348 -0.00026 -0.00034 -0.00025 -0.00059 2.06288 R19 1.84378 -0.00009 -0.00261 0.00099 -0.00162 1.84216 R20 1.83527 -0.00026 -0.00074 0.00007 -0.00067 1.83460 R21 1.84632 0.00059 0.00045 0.00031 0.00075 1.84707 R22 1.83947 0.00013 -0.00077 0.00084 0.00007 1.83954 R23 1.83554 -0.00007 -0.00011 -0.00010 -0.00020 1.83533 R24 3.03832 -0.00638 -0.00016 -0.00386 -0.00402 3.03430 R25 2.78712 0.00074 -0.00142 0.00169 0.00028 2.78739 R26 3.06701 -0.00190 -0.00521 0.00021 -0.00500 3.06201 R27 3.06871 -0.00258 -0.00480 -0.00037 -0.00517 3.06354 R28 1.83594 -0.00038 -0.00241 0.00100 -0.00141 1.83453 R29 1.83595 -0.00038 -0.00235 0.00099 -0.00136 1.83458 A1 1.95050 0.00008 0.00276 -0.00222 0.00049 1.95099 A2 2.18059 0.00027 -0.00185 0.00230 0.00041 2.18099 A3 2.15175 -0.00035 -0.00109 -0.00003 -0.00116 2.15058 A4 1.91596 0.00051 0.00212 0.00098 0.00312 1.91908 A5 1.97096 -0.00005 -0.00101 0.00147 0.00058 1.97154 A6 1.84973 -0.00020 -0.00077 -0.00124 -0.00196 1.84777 A7 1.89081 -0.00046 -0.00391 0.00132 -0.00261 1.88821 A8 1.90408 0.00006 0.00317 -0.00228 0.00086 1.90494 A9 1.93146 0.00016 0.00056 -0.00044 0.00014 1.93160 A10 1.98136 0.00028 0.00334 0.00050 0.00387 1.98523 A11 1.89208 -0.00012 -0.00148 0.00142 -0.00003 1.89206 A12 1.89284 -0.00008 -0.00352 -0.00065 -0.00420 1.88864 A13 1.91365 0.00000 -0.00007 -0.00032 -0.00032 1.91333 A14 1.88814 -0.00015 0.00161 0.00032 0.00194 1.89007 A15 1.89400 0.00006 -0.00011 -0.00139 -0.00152 1.89248 A16 1.92942 -0.00045 -0.00063 -0.00196 -0.00259 1.92683 A17 1.94407 0.00020 -0.00018 0.00123 0.00104 1.94512 A18 1.91221 0.00002 0.00159 -0.00064 0.00097 1.91317 A19 1.93285 0.00014 -0.00137 0.00031 -0.00107 1.93177 A20 1.88050 0.00010 0.00016 0.00038 0.00054 1.88104 A21 1.86243 0.00000 0.00050 0.00075 0.00127 1.86369 A22 1.94200 0.00016 0.00247 -0.00166 0.00082 1.94282 A23 1.86630 0.00004 0.00188 -0.00014 0.00174 1.86804 A24 1.90062 -0.00012 -0.00122 -0.00097 -0.00220 1.89842 A25 1.93002 -0.00009 -0.00160 0.00105 -0.00052 1.92950 A26 1.89301 0.00002 -0.00070 0.00089 0.00021 1.89322 A27 1.93200 -0.00001 -0.00085 0.00078 -0.00007 1.93193 A28 1.84659 -0.00004 0.00128 -0.00047 0.00082 1.84741 A29 1.93307 -0.00007 -0.00170 -0.00031 -0.00193 1.93114 A30 1.94357 0.00027 0.00096 0.00095 0.00193 1.94550 A31 1.90071 -0.00012 -0.00005 -0.00124 -0.00128 1.89942 A32 1.91775 -0.00007 -0.00090 0.00072 -0.00023 1.91753 A33 1.92045 0.00002 0.00028 0.00029 0.00062 1.92107 A34 1.86546 -0.00016 0.00069 -0.00042 0.00027 1.86573 A35 1.88580 0.00003 0.00323 -0.00138 0.00185 1.88765 A36 1.82376 0.00003 0.00039 -0.00200 -0.00161 1.82215 A37 1.83744 -0.00016 0.00076 -0.00449 -0.00373 1.83371 A38 1.86256 0.00004 -0.00028 0.00027 -0.00001 1.86255 A39 2.12206 0.00107 -0.00352 0.00441 0.00089 2.12295 A40 2.00888 -0.00004 -0.00156 -0.00244 -0.00409 2.00479 A41 1.79721 0.00026 0.00473 0.00178 0.00674 1.80394 A42 1.79531 0.00024 0.00473 0.00145 0.00641 1.80172 A43 2.01152 -0.00004 -0.00199 0.00218 0.00014 2.01165 A44 2.01174 0.00005 -0.00175 0.00254 0.00074 2.01248 A45 1.80976 -0.00046 -0.00359 -0.00593 -0.00927 1.80048 A46 1.90876 -0.00014 -0.00469 0.00040 -0.00428 1.90448 A47 1.90756 -0.00004 -0.00477 0.00098 -0.00378 1.90378 D1 -2.23931 -0.00004 -0.02469 -0.01947 -0.04417 -2.28348 D2 -0.12743 -0.00030 -0.02884 -0.01610 -0.04489 -0.17232 D3 1.98989 -0.00026 -0.02909 -0.01659 -0.04569 1.94420 D4 0.93010 0.00026 -0.01378 -0.02137 -0.03518 0.89492 D5 3.04198 0.00000 -0.01793 -0.01800 -0.03590 3.00608 D6 -1.12389 0.00004 -0.01818 -0.01850 -0.03670 -1.16059 D7 -3.12391 0.00035 0.00711 0.00414 0.01128 -3.11263 D8 -0.00959 0.00008 -0.00351 0.00604 0.00250 -0.00709 D9 -2.70766 0.00004 -0.01500 -0.00399 -0.01903 -2.72669 D10 1.44460 -0.00007 -0.01623 -0.00495 -0.02118 1.42342 D11 -0.60862 -0.00002 -0.01329 -0.00372 -0.01706 -0.62568 D12 1.41602 0.00008 -0.01277 -0.00730 -0.02004 1.39598 D13 -0.71491 -0.00003 -0.01400 -0.00826 -0.02219 -0.73710 D14 -2.76813 0.00001 -0.01106 -0.00703 -0.01806 -2.78619 D15 -0.68781 0.00012 -0.01291 -0.00622 -0.01915 -0.70697 D16 -2.81874 0.00001 -0.01414 -0.00718 -0.02130 -2.84005 D17 1.41122 0.00005 -0.01120 -0.00595 -0.01718 1.39404 D18 0.37171 -0.00005 0.02306 0.02898 0.05199 0.42370 D19 2.49782 0.00024 0.02238 0.03210 0.05449 2.55231 D20 -1.69865 0.00013 0.02409 0.02988 0.05401 -1.64464 D21 2.86516 -0.00017 -0.02076 -0.01481 -0.03556 2.82960 D22 -1.26123 -0.00017 -0.02313 -0.01496 -0.03806 -1.29929 D23 0.79529 -0.00003 -0.02156 -0.01369 -0.03525 0.76005 D24 -1.29911 -0.00013 -0.02031 -0.01287 -0.03318 -1.33229 D25 0.85768 -0.00012 -0.02267 -0.01301 -0.03568 0.82200 D26 2.91420 0.00001 -0.02111 -0.01174 -0.03286 2.88134 D27 0.76347 -0.00014 -0.01953 -0.01453 -0.03407 0.72940 D28 2.92026 -0.00014 -0.02189 -0.01467 -0.03657 2.88369 D29 -1.30640 -0.00000 -0.02033 -0.01341 -0.03375 -1.34015 D30 0.47688 -0.00023 0.00660 -0.01210 -0.00549 0.47139 D31 -1.69489 -0.00050 0.00339 -0.01346 -0.01008 -1.70497 D32 2.52936 -0.00036 0.00152 -0.01285 -0.01134 2.51802 D33 3.05758 0.00014 0.00387 0.01101 0.01489 3.07247 D34 -1.11633 0.00015 0.00461 0.01123 0.01584 -1.10049 D35 0.97191 0.00009 0.00400 0.01154 0.01555 0.98746 D36 0.89432 0.00010 0.00554 0.01060 0.01614 0.91046 D37 3.00359 0.00012 0.00628 0.01082 0.01709 3.02068 D38 -1.19135 0.00006 0.00566 0.01114 0.01680 -1.17455 D39 -1.13654 -0.00003 0.00557 0.00932 0.01489 -1.12165 D40 0.97273 -0.00002 0.00631 0.00954 0.01584 0.98857 D41 3.06098 -0.00008 0.00570 0.00985 0.01555 3.07653 D42 -0.79558 0.00016 -0.00716 0.01736 0.01021 -0.78537 D43 1.35927 -0.00017 -0.00910 0.01594 0.00684 1.36611 D44 -2.88190 0.00002 -0.00933 0.01698 0.00765 -2.87425 D45 3.10846 -0.00010 -0.00353 -0.00754 -0.01109 3.09737 D46 1.05141 0.00011 -0.00339 -0.00563 -0.00903 1.04238 D47 -1.09170 -0.00006 -0.00339 -0.00645 -0.00981 -1.10151 D48 1.03703 -0.00019 -0.00645 -0.00699 -0.01345 1.02358 D49 -1.02001 0.00002 -0.00630 -0.00507 -0.01139 -1.03141 D50 3.12006 -0.00015 -0.00631 -0.00589 -0.01217 3.10789 D51 -1.08453 -0.00013 -0.00399 -0.00917 -0.01317 -1.09771 D52 -3.14158 0.00007 -0.00384 -0.00726 -0.01112 3.13049 D53 0.99849 -0.00009 -0.00384 -0.00808 -0.01189 0.98660 D54 -3.08779 -0.00007 -0.00390 0.00328 -0.00061 -3.08839 D55 -0.97091 0.00010 -0.00062 0.00178 0.00117 -0.96974 D56 1.12747 0.00006 -0.00303 0.00409 0.00104 1.12851 D57 -3.13128 0.00014 0.00238 0.00050 0.00292 -3.12836 D58 -1.05272 -0.00003 0.00125 -0.00077 0.00044 -1.05228 D59 1.05194 -0.00012 0.00100 -0.00075 0.00026 1.05220 D60 3.10510 0.00002 -0.00049 0.00138 0.00089 3.10600 D61 0.90161 -0.00010 -0.00040 -0.00118 -0.00175 0.89986 D62 -0.97572 0.00024 -0.00028 0.00417 0.00405 -0.97167 D63 2.33277 -0.00016 -0.06515 -0.02061 -0.08559 2.24718 D64 0.13096 -0.00028 -0.06532 -0.02022 -0.08555 0.04541 D65 -2.08407 0.00003 -0.05897 -0.02034 -0.07948 -2.16355 D66 -2.32684 0.00019 0.06507 0.02145 0.08634 -2.24050 D67 -0.12632 0.00035 0.06537 0.02103 0.08643 -0.03989 D68 2.08858 -0.00003 0.05888 0.02093 0.07997 2.16855 Item Value Threshold Converged? Maximum Force 0.006377 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.136526 0.001800 NO RMS Displacement 0.040974 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528995 0.000000 3 C 2.519854 1.547988 0.000000 4 C 3.876357 2.589545 1.544163 0.000000 5 C 4.946242 3.909476 2.531014 1.538129 0.000000 6 C 6.294644 5.103897 3.888833 2.527679 1.523181 7 O 1.363899 2.397049 3.564042 4.914598 6.085223 8 O 1.205470 2.429679 2.974314 4.294290 5.086653 9 O 2.459814 1.420617 2.405645 3.159811 4.590545 10 O 3.110773 2.413444 1.426241 2.428587 3.085156 11 O 4.610864 3.156347 2.449086 1.418409 2.432862 12 O 4.865833 4.158096 2.893612 2.380660 1.421574 13 O 7.288282 6.260018 4.905963 3.763485 2.375944 14 P 8.830291 7.736243 6.444153 5.184061 3.921689 15 O 9.802494 8.840331 7.466818 6.358518 4.951111 16 O 8.983525 7.836188 6.756946 5.370048 4.383257 17 O 9.261054 8.021276 6.776863 5.441326 4.408759 18 H 2.114078 1.100553 2.173694 2.692322 4.048365 19 H 2.557134 2.155799 1.092692 2.153516 2.607048 20 H 3.999754 2.717192 2.173724 1.096943 2.144606 21 H 5.165520 4.240846 2.725762 2.161381 1.102130 22 H 6.429864 5.211548 4.223684 2.777603 2.166694 23 H 6.671376 5.361870 4.211106 2.815674 2.174591 24 H 1.893002 3.230814 4.280466 5.696063 6.760812 25 H 2.417785 1.954509 3.183882 4.094079 5.507472 26 H 3.056644 2.287668 1.919107 2.857867 3.808490 27 H 4.614628 3.286001 2.457308 1.917598 2.703540 28 H 5.753085 5.104670 3.777900 3.223173 1.938655 29 H 9.706364 8.624236 7.547495 6.211005 5.172273 30 H 10.074249 8.864871 7.570735 6.298103 5.201080 6 7 8 9 10 6 C 0.000000 7 O 7.406167 0.000000 8 O 6.485310 2.261602 0.000000 9 O 5.617451 2.599123 3.597593 0.000000 10 O 4.406725 3.774140 3.685705 2.628734 0.000000 11 O 2.861274 5.369397 5.293292 3.077085 2.755689 12 O 2.421001 6.153592 4.669466 5.183931 3.721612 13 O 1.454331 8.456696 7.307495 6.877810 5.293750 14 P 2.672637 9.993276 8.860721 8.279777 6.821254 15 O 3.945741 11.000519 9.705240 9.471087 7.770650 16 O 3.019040 10.177484 9.010727 8.425677 7.408906 17 O 3.053669 10.292842 9.487982 8.293060 6.947150 18 H 5.057993 3.026573 2.759794 2.081646 3.341476 19 H 4.080714 3.792268 2.532899 3.311772 2.052703 20 H 2.776027 5.095104 4.346774 3.431888 3.357706 21 H 2.144441 6.199621 5.334615 4.776018 2.744500 22 H 1.094782 7.577628 6.593592 5.794142 5.010970 23 H 1.091631 7.652496 7.031082 5.601508 4.492037 24 H 8.138188 0.974830 2.308921 3.570662 4.470108 25 H 6.575758 2.051255 3.622117 0.970828 3.312489 26 H 4.998175 3.406877 3.900165 1.975855 0.977428 27 H 3.318378 5.249523 5.344714 3.025742 2.224125 28 H 2.529238 7.037514 5.475579 6.101837 4.426698 29 H 3.898344 10.938898 9.647397 9.287932 8.238806 30 H 3.935520 11.091450 10.285658 9.111476 7.631408 11 12 13 14 15 11 O 0.000000 12 O 3.635759 0.000000 13 O 4.214872 2.764920 0.000000 14 P 5.425699 4.274941 1.605680 0.000000 15 O 6.720989 5.051853 2.597259 1.475024 0.000000 16 O 5.645250 4.587541 2.530997 1.620346 2.615523 17 O 5.254874 5.190292 2.529409 1.621156 2.616901 18 H 3.341255 4.165453 6.270016 7.659018 8.813800 19 H 3.354950 2.419890 4.856946 6.439065 7.308055 20 H 2.028211 2.572631 4.056921 5.346489 6.571168 21 H 2.740622 2.083926 2.620753 4.159264 5.029227 22 H 3.183511 2.687046 2.083593 2.925811 4.255964 23 H 2.581755 3.372203 2.094216 2.940605 4.291931 24 H 6.260352 6.676928 9.108580 10.669828 11.606656 25 H 4.040016 6.003663 7.821371 9.239504 10.416243 26 H 2.814588 4.548513 6.019072 7.490696 8.525144 27 H 0.973444 3.956924 4.503517 5.764216 6.967248 28 H 4.345457 0.971217 2.320441 3.744492 4.301388 29 H 6.574840 5.185193 3.226249 2.144380 2.601805 30 H 6.086824 5.948647 3.222258 2.144645 2.602830 16 17 18 19 20 16 O 0.000000 17 O 2.539642 0.000000 18 H 7.532296 8.019314 0.000000 19 H 6.774851 7.011270 2.615942 0.000000 20 H 5.201730 5.724700 2.359440 2.596298 0.000000 21 H 4.967400 4.483877 4.633943 2.813510 3.052545 22 H 2.646331 3.447657 4.931028 4.396702 2.577287 23 H 3.391129 2.700100 5.395663 4.633397 3.204968 24 H 10.871189 11.055710 3.784125 4.307342 5.859505 25 H 9.369236 9.262626 2.551551 3.950064 4.301065 26 H 8.006081 7.470260 3.282250 2.761117 3.683064 27 H 6.218864 5.499222 3.759703 3.397562 2.800619 28 H 4.223699 4.847851 5.136123 3.257418 3.450907 29 H 0.970791 3.205483 8.281742 7.472876 5.992429 30 H 3.206969 0.970819 8.917220 7.779327 6.645247 21 22 23 24 25 21 H 0.000000 22 H 3.063401 0.000000 23 H 2.472863 1.791765 0.000000 24 H 6.848857 8.311912 8.453980 0.000000 25 H 5.665028 6.730016 6.572105 3.003774 0.000000 26 H 3.546077 5.532841 4.937078 4.201335 2.587691 27 H 2.611687 3.877621 2.943653 6.125720 3.946336 28 H 2.340272 2.886270 3.527883 7.520086 6.929422 29 H 5.749995 3.497303 4.341123 11.594765 10.220561 30 H 5.139700 4.392269 3.569772 11.841879 10.076828 26 27 28 29 30 26 H 0.000000 27 H 2.225229 0.000000 28 H 5.305801 4.607686 0.000000 29 H 8.874874 7.151684 4.716582 0.000000 30 H 8.168024 6.238179 5.514678 3.676671 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.557946 -0.784699 0.197983 2 6 0 -3.455292 0.204110 0.577767 3 6 0 -2.192984 -0.057450 -0.279224 4 6 0 -0.884931 0.442026 0.371898 5 6 0 0.332388 -0.226022 -0.289681 6 6 0 1.637927 0.323666 0.270221 7 8 0 -5.746757 -0.155204 -0.027151 8 8 0 -4.422609 -1.981094 0.138994 9 8 0 -3.840383 1.559632 0.397721 10 8 0 -2.369473 0.574559 -1.545549 11 8 0 -0.778898 1.854885 0.305035 12 8 0 0.229618 -1.621331 -0.037837 13 8 0 2.698012 -0.425220 -0.385880 14 15 0 4.246479 -0.158578 -0.055184 15 8 0 5.193325 -1.034030 -0.771259 16 8 0 4.305524 -0.252026 1.561388 17 8 0 4.418778 1.428086 -0.339712 18 1 0 -3.222080 0.003540 1.634460 19 1 0 -2.106517 -1.134803 -0.439871 20 1 0 -0.877217 0.173821 1.435520 21 1 0 0.303679 -0.022595 -1.372494 22 1 0 1.698524 0.150096 1.349457 23 1 0 1.748019 1.388245 0.055254 24 1 0 -6.399486 -0.848552 -0.235735 25 1 0 -4.808971 1.607501 0.443034 26 1 0 -2.980045 1.315969 -1.364225 27 1 0 -1.034592 2.084969 -0.605610 28 1 0 1.024651 -2.032539 -0.414789 29 1 0 5.011790 -0.866333 1.818782 30 1 0 5.172978 1.563514 -0.935809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296329 0.1382734 0.1320843 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.3936251637 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09922076 A.U. after 12 cycles Convg = 0.4240D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004104342 RMS 0.000483252 Step number 18 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00173 0.00253 0.00304 0.00389 Eigenvalues --- 0.00476 0.00907 0.01265 0.01345 0.01975 Eigenvalues --- 0.02479 0.03923 0.04004 0.04311 0.04435 Eigenvalues --- 0.04587 0.04796 0.04994 0.05262 0.05352 Eigenvalues --- 0.05477 0.05601 0.05696 0.05891 0.06187 Eigenvalues --- 0.07112 0.07261 0.07545 0.08368 0.11436 Eigenvalues --- 0.13590 0.14353 0.14462 0.15222 0.15912 Eigenvalues --- 0.15988 0.16004 0.16037 0.16221 0.16419 Eigenvalues --- 0.16853 0.17129 0.18012 0.19485 0.19787 Eigenvalues --- 0.20112 0.21302 0.21402 0.21801 0.21813 Eigenvalues --- 0.22937 0.23303 0.24186 0.25562 0.26656 Eigenvalues --- 0.27283 0.27720 0.28999 0.34063 0.34173 Eigenvalues --- 0.34226 0.34341 0.34401 0.34468 0.35697 Eigenvalues --- 0.38646 0.40524 0.41148 0.42170 0.42572 Eigenvalues --- 0.49816 0.51290 0.51380 0.51834 0.51874 Eigenvalues --- 0.58105 0.75475 0.77201 0.78411 0.86139 Eigenvalues --- 0.93347 0.97079 0.98724 1.031511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43593 0.30846 -1.15582 -0.51551 1.26875 DIIS coeff's: -0.04684 -0.27820 0.10520 -0.12503 0.05485 DIIS coeff's: -0.01904 -0.03274 0.00815 0.00622 -0.03464 DIIS coeff's: 0.05901 -0.04368 0.00492 Cosine: 0.900 > 0.000 Length: 0.986 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02336744 RMS(Int)= 0.00053337 Iteration 2 RMS(Cart)= 0.00055845 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88938 0.00010 -0.00161 0.00100 -0.00060 2.88878 R2 2.57739 -0.00286 -0.00637 -0.00151 -0.00788 2.56951 R3 2.27801 0.00037 0.00109 -0.00011 0.00098 2.27899 R4 2.92527 -0.00029 0.00147 -0.00152 -0.00005 2.92522 R5 2.68458 -0.00002 0.00078 -0.00118 -0.00040 2.68417 R6 2.07974 0.00004 -0.00012 0.00039 0.00027 2.08001 R7 2.91804 0.00005 0.00017 0.00244 0.00261 2.92065 R8 2.69521 0.00026 0.00018 0.00142 0.00160 2.69681 R9 2.06489 -0.00003 -0.00032 0.00014 -0.00018 2.06471 R10 2.90664 0.00010 0.00014 0.00072 0.00086 2.90750 R11 2.68040 -0.00019 -0.00116 -0.00099 -0.00215 2.67826 R12 2.07292 -0.00004 -0.00057 0.00039 -0.00019 2.07274 R13 2.87839 -0.00007 0.00048 -0.00056 -0.00008 2.87831 R14 2.68639 -0.00037 -0.00137 -0.00063 -0.00200 2.68438 R15 2.08272 0.00007 0.00104 -0.00031 0.00073 2.08345 R16 2.74829 0.00031 -0.00023 0.00079 0.00056 2.74885 R17 2.06884 0.00001 -0.00012 0.00020 0.00008 2.06892 R18 2.06288 -0.00003 -0.00058 0.00011 -0.00047 2.06242 R19 1.84216 0.00074 -0.00004 0.00059 0.00055 1.84271 R20 1.83460 0.00002 -0.00047 0.00038 -0.00009 1.83451 R21 1.84707 0.00017 0.00138 -0.00024 0.00114 1.84821 R22 1.83954 0.00039 0.00081 0.00032 0.00113 1.84067 R23 1.83533 0.00001 0.00001 -0.00000 0.00001 1.83535 R24 3.03430 -0.00410 -0.00680 -0.00288 -0.00968 3.02462 R25 2.78739 0.00073 0.00073 0.00039 0.00112 2.78852 R26 3.06201 -0.00041 -0.00411 0.00029 -0.00381 3.05820 R27 3.06354 -0.00105 -0.00472 -0.00026 -0.00498 3.05856 R28 1.83453 0.00034 -0.00055 0.00044 -0.00011 1.83442 R29 1.83458 0.00033 -0.00051 0.00040 -0.00011 1.83447 A1 1.95099 -0.00032 -0.00034 0.00064 0.00028 1.95127 A2 2.18099 0.00028 0.00165 -0.00235 -0.00071 2.18028 A3 2.15058 0.00004 -0.00147 0.00169 0.00021 2.15079 A4 1.91908 0.00045 0.00073 0.00167 0.00234 1.92143 A5 1.97154 -0.00027 0.00065 -0.00206 -0.00139 1.97015 A6 1.84777 -0.00011 -0.00227 0.00268 0.00040 1.84817 A7 1.88821 -0.00041 -0.00274 -0.00165 -0.00441 1.88380 A8 1.90494 0.00001 0.00083 -0.00005 0.00074 1.90568 A9 1.93160 0.00036 0.00296 -0.00043 0.00256 1.93416 A10 1.98523 0.00035 0.00178 -0.00042 0.00138 1.98661 A11 1.89206 0.00010 -0.00048 0.00106 0.00066 1.89271 A12 1.88864 -0.00013 -0.00088 -0.00008 -0.00095 1.88769 A13 1.91333 -0.00053 -0.00487 -0.00026 -0.00510 1.90823 A14 1.89007 -0.00005 0.00217 -0.00049 0.00166 1.89174 A15 1.89248 0.00027 0.00227 0.00021 0.00250 1.89498 A16 1.92683 0.00001 -0.00285 0.00135 -0.00151 1.92532 A17 1.94512 -0.00020 -0.00237 -0.00172 -0.00411 1.94100 A18 1.91317 0.00006 0.00242 0.00016 0.00256 1.91574 A19 1.93177 0.00003 -0.00075 -0.00033 -0.00108 1.93069 A20 1.88104 -0.00001 0.00199 -0.00044 0.00156 1.88261 A21 1.86369 0.00012 0.00194 0.00100 0.00296 1.86665 A22 1.94282 -0.00014 -0.00039 -0.00066 -0.00106 1.94176 A23 1.86804 0.00013 0.00307 -0.00139 0.00168 1.86972 A24 1.89842 0.00001 -0.00279 0.00177 -0.00102 1.89740 A25 1.92950 -0.00003 -0.00036 -0.00008 -0.00045 1.92905 A26 1.89322 0.00004 -0.00026 0.00025 -0.00001 1.89320 A27 1.93193 -0.00001 0.00072 0.00013 0.00086 1.93279 A28 1.84741 -0.00004 0.00033 0.00008 0.00041 1.84782 A29 1.93114 0.00011 -0.00106 0.00168 0.00063 1.93177 A30 1.94550 0.00006 0.00274 -0.00143 0.00131 1.94680 A31 1.89942 -0.00005 -0.00156 0.00015 -0.00141 1.89801 A32 1.91753 -0.00006 -0.00142 -0.00003 -0.00147 1.91606 A33 1.92107 -0.00003 0.00082 -0.00040 0.00043 1.92150 A34 1.86573 -0.00018 0.00046 -0.00039 0.00007 1.86580 A35 1.88765 -0.00022 0.00054 -0.00139 -0.00085 1.88680 A36 1.82215 0.00058 -0.00169 0.00414 0.00244 1.82459 A37 1.83371 -0.00008 -0.00170 -0.00410 -0.00580 1.82791 A38 1.86255 0.00004 0.00061 -0.00059 0.00002 1.86257 A39 2.12295 0.00104 0.00445 0.00230 0.00674 2.12969 A40 2.00479 -0.00050 -0.00107 -0.00432 -0.00540 1.99939 A41 1.80394 0.00028 0.00543 0.00020 0.00568 1.80962 A42 1.80172 0.00031 0.00540 0.00022 0.00566 1.80738 A43 2.01165 0.00027 -0.00143 0.00297 0.00149 2.01314 A44 2.01248 0.00029 -0.00096 0.00309 0.00208 2.01455 A45 1.80048 -0.00066 -0.00660 -0.00248 -0.00910 1.79138 A46 1.90448 0.00024 -0.00489 0.00353 -0.00137 1.90311 A47 1.90378 0.00033 -0.00407 0.00381 -0.00026 1.90352 D1 -2.28348 0.00017 0.00923 -0.00631 0.00294 -2.28054 D2 -0.17232 -0.00022 0.00664 -0.00864 -0.00198 -0.17429 D3 1.94420 -0.00001 0.00925 -0.00860 0.00064 1.94483 D4 0.89492 0.00025 0.01490 -0.00567 0.00923 0.90415 D5 3.00608 -0.00014 0.01231 -0.00800 0.00431 3.01039 D6 -1.16059 0.00008 0.01491 -0.00796 0.00692 -1.15367 D7 -3.11263 0.00014 0.00963 0.00181 0.01146 -3.10117 D8 -0.00709 0.00007 0.00422 0.00108 0.00527 -0.00182 D9 -2.72669 -0.00020 0.00877 0.00058 0.00933 -2.71736 D10 1.42342 0.00017 0.01406 0.00042 0.01446 1.43788 D11 -0.62568 -0.00013 0.01202 -0.00036 0.01166 -0.61402 D12 1.39598 0.00012 0.00928 0.00316 0.01245 1.40843 D13 -0.73710 0.00049 0.01457 0.00301 0.01758 -0.71952 D14 -2.78619 0.00019 0.01253 0.00223 0.01478 -2.77142 D15 -0.70697 -0.00007 0.00684 0.00470 0.01155 -0.69541 D16 -2.84005 0.00029 0.01214 0.00455 0.01668 -2.82337 D17 1.39404 -0.00001 0.01010 0.00377 0.01388 1.40792 D18 0.42370 -0.00000 0.00820 0.01234 0.02049 0.44420 D19 2.55231 0.00010 0.00749 0.01194 0.01947 2.57177 D20 -1.64464 0.00006 0.00854 0.01060 0.01914 -1.62550 D21 2.82960 -0.00000 -0.02077 -0.00511 -0.02586 2.80375 D22 -1.29929 -0.00009 -0.02543 -0.00578 -0.03119 -1.33048 D23 0.76005 -0.00003 -0.02296 -0.00550 -0.02844 0.73161 D24 -1.33229 -0.00002 -0.02356 -0.00422 -0.02780 -1.36009 D25 0.82200 -0.00011 -0.02822 -0.00490 -0.03314 0.78887 D26 2.88134 -0.00004 -0.02575 -0.00461 -0.03038 2.85096 D27 0.72940 -0.00002 -0.02231 -0.00440 -0.02671 0.70269 D28 2.88369 -0.00011 -0.02697 -0.00507 -0.03205 2.85165 D29 -1.34015 -0.00004 -0.02450 -0.00479 -0.02929 -1.36945 D30 0.47139 0.00001 -0.01051 -0.00713 -0.01763 0.45376 D31 -1.70497 -0.00015 -0.00932 -0.00715 -0.01647 -1.72144 D32 2.51802 0.00005 -0.01048 -0.00654 -0.01703 2.50099 D33 3.07247 -0.00012 -0.00469 -0.00709 -0.01177 3.06070 D34 -1.10049 -0.00016 -0.00342 -0.00847 -0.01187 -1.11237 D35 0.98746 -0.00009 -0.00233 -0.00813 -0.01046 0.97700 D36 0.91046 0.00010 0.00090 -0.00561 -0.00471 0.90575 D37 3.02068 0.00007 0.00218 -0.00698 -0.00481 3.01586 D38 -1.17455 0.00013 0.00326 -0.00665 -0.00340 -1.17796 D39 -1.12165 -0.00005 -0.00222 -0.00637 -0.00858 -1.13023 D40 0.98857 -0.00009 -0.00094 -0.00775 -0.00869 0.97988 D41 3.07653 -0.00003 0.00014 -0.00741 -0.00727 3.06925 D42 -0.78537 0.00017 0.01585 0.00705 0.02290 -0.76247 D43 1.36611 0.00006 0.00994 0.00733 0.01729 1.38340 D44 -2.87425 0.00013 0.01309 0.00722 0.02029 -2.85396 D45 3.09737 0.00005 0.00039 -0.00116 -0.00077 3.09660 D46 1.04238 0.00008 0.00260 -0.00225 0.00034 1.04272 D47 -1.10151 -0.00001 0.00034 -0.00193 -0.00158 -1.10308 D48 1.02358 0.00000 -0.00296 0.00106 -0.00190 1.02167 D49 -1.03141 0.00002 -0.00075 -0.00004 -0.00079 -1.03220 D50 3.10789 -0.00006 -0.00301 0.00029 -0.00271 3.10518 D51 -1.09771 0.00001 -0.00346 0.00079 -0.00268 -1.10038 D52 3.13049 0.00003 -0.00124 -0.00031 -0.00156 3.12893 D53 0.98660 -0.00005 -0.00350 0.00001 -0.00348 0.98312 D54 -3.08839 0.00013 0.00715 0.00265 0.00981 -3.07859 D55 -0.96974 0.00002 0.00838 0.00092 0.00931 -0.96044 D56 1.12851 0.00005 0.00830 0.00127 0.00956 1.13807 D57 -3.12836 -0.00005 0.00239 -0.00279 -0.00040 -3.12876 D58 -1.05228 0.00003 0.00054 -0.00069 -0.00016 -1.05244 D59 1.05220 -0.00007 -0.00030 -0.00111 -0.00140 1.05080 D60 3.10600 0.00005 -0.00020 0.00140 0.00121 3.10721 D61 0.89986 -0.00019 -0.00171 0.00022 -0.00149 0.89836 D62 -0.97167 0.00033 0.00189 0.00275 0.00465 -0.96702 D63 2.24718 -0.00019 -0.05788 -0.00971 -0.06756 2.17962 D64 0.04541 0.00006 -0.05970 -0.00625 -0.06592 -0.02051 D65 -2.16355 0.00002 -0.05236 -0.01021 -0.06262 -2.22617 D66 -2.24050 0.00022 0.05844 0.01077 0.06917 -2.17133 D67 -0.03989 -0.00000 0.06053 0.00739 0.06789 0.02801 D68 2.16855 0.00003 0.05287 0.01128 0.06421 2.23275 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.115823 0.001800 NO RMS Displacement 0.023374 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528676 0.000000 3 C 2.521639 1.547961 0.000000 4 C 3.877563 2.591845 1.545542 0.000000 5 C 4.938202 3.906311 2.531188 1.538584 0.000000 6 C 6.290281 5.103950 3.888446 2.527109 1.523138 7 O 1.359728 2.393643 3.560944 4.913953 6.078772 8 O 1.205987 2.429386 2.979937 4.294586 5.073124 9 O 2.458240 1.420403 2.401619 3.165064 4.597791 10 O 3.122834 2.414665 1.427089 2.426049 3.097718 11 O 4.622976 3.172068 2.445898 1.417273 2.431424 12 O 4.852953 4.148687 2.901627 2.381676 1.420515 13 O 7.279371 6.257611 4.906602 3.763836 2.376509 14 P 8.820253 7.733894 6.442219 5.183485 3.919394 15 O 9.778223 8.826856 7.455805 6.350978 4.940950 16 O 8.990413 7.846920 6.770058 5.380577 4.391411 17 O 9.265290 8.033465 6.781876 5.449577 4.415070 18 H 2.114208 1.100694 2.174321 2.691449 4.037743 19 H 2.554909 2.154996 1.092596 2.155892 2.598276 20 H 3.997201 2.712135 2.176743 1.096844 2.146102 21 H 5.154248 4.237717 2.719704 2.161306 1.102515 22 H 6.428834 5.211964 4.227434 2.777427 2.167145 23 H 6.672125 5.368153 4.208449 2.816519 2.175296 24 H 1.889631 3.227943 4.281215 5.696693 6.754577 25 H 2.419550 1.953719 3.184851 4.098690 5.515033 26 H 3.061847 2.286825 1.921981 2.865110 3.831306 27 H 4.611588 3.288282 2.438704 1.912986 2.706595 28 H 5.741078 5.096778 3.786852 3.223737 1.937744 29 H 9.669484 8.596904 7.524952 6.190178 5.146119 30 H 10.040882 8.843807 7.537083 6.275510 5.172685 6 7 8 9 10 6 C 0.000000 7 O 7.402492 0.000000 8 O 6.475954 2.258443 0.000000 9 O 5.626453 2.595993 3.596720 0.000000 10 O 4.407585 3.780122 3.707638 2.616323 0.000000 11 O 2.856241 5.382530 5.301894 3.099720 2.730663 12 O 2.419734 6.140804 4.651756 5.183206 3.752448 13 O 1.454628 8.450063 7.290897 6.887675 5.305177 14 P 2.673350 9.985517 8.842066 8.290295 6.824950 15 O 3.942331 10.979408 9.669691 9.473378 7.771290 16 O 3.027540 10.183348 9.012858 8.443093 7.421174 17 O 3.059822 10.301505 9.482496 8.320158 6.950425 18 H 5.053275 3.023839 2.757335 2.083366 3.340971 19 H 4.077068 3.783365 2.536313 3.305958 2.055164 20 H 2.780729 5.086934 4.346826 3.424562 3.353973 21 H 2.144679 6.193163 5.314797 4.788082 2.757449 22 H 1.094826 7.574349 6.590602 5.798504 5.011967 23 H 1.091384 7.655312 7.025900 5.618255 4.481423 24 H 8.134264 0.975122 2.305384 3.568281 4.485739 25 H 6.583551 2.055066 3.623886 0.970782 3.314581 26 H 5.012419 3.406660 3.913085 1.961128 0.978030 27 H 3.322665 5.249657 5.337779 3.039872 2.180965 28 H 2.523793 7.026875 5.457003 6.104442 4.463249 29 H 3.883046 10.903247 9.600306 9.274701 8.223273 30 H 3.917954 11.061871 10.241453 9.106356 7.589165 11 12 13 14 15 11 O 0.000000 12 O 3.634221 0.000000 13 O 4.211485 2.763375 0.000000 14 P 5.422560 4.268921 1.600558 0.000000 15 O 6.713141 5.036280 2.588890 1.475620 0.000000 16 O 5.649795 4.594077 2.531060 1.618328 2.615510 17 O 5.261797 5.191219 2.528984 1.618518 2.616838 18 H 3.359739 4.142755 6.259719 7.650891 8.793465 19 H 3.349699 2.427569 4.849905 6.430198 7.286146 20 H 2.029334 2.571642 4.060611 5.351739 6.569465 21 H 2.740152 2.083905 2.622805 4.156611 5.017716 22 H 3.177482 2.686824 2.082862 2.927862 4.255607 23 H 2.578599 3.371269 2.093241 2.941863 4.290406 24 H 6.273880 6.664362 9.101054 10.660196 11.582429 25 H 4.062597 6.001624 7.830948 9.248922 10.417783 26 H 2.810995 4.577510 6.043182 7.509171 8.540558 27 H 0.974042 3.957650 4.510869 5.772127 6.969655 28 H 4.342706 0.971223 2.314472 3.731406 4.279207 29 H 6.560575 5.144438 3.200882 2.141568 2.600257 30 H 6.063952 5.919230 3.196225 2.142040 2.602637 16 17 18 19 20 16 O 0.000000 17 O 2.526812 0.000000 18 H 7.538411 8.028140 0.000000 19 H 6.790295 7.006397 2.621414 0.000000 20 H 5.219766 5.738206 2.350844 2.612466 0.000000 21 H 4.973612 4.491119 4.624334 2.786008 3.053255 22 H 2.658485 3.451438 4.926875 4.406062 2.583136 23 H 3.397292 2.709048 5.401040 4.624684 3.212571 24 H 10.875836 11.062574 3.778947 4.301883 5.852390 25 H 9.382737 9.290425 2.545534 3.948425 4.288759 26 H 8.028161 7.494543 3.279471 2.761201 3.680160 27 H 6.232396 5.519888 3.765228 3.372267 2.796960 28 H 4.220100 4.841864 5.113152 3.262883 3.448442 29 H 0.970735 3.216032 8.247664 7.446980 5.976201 30 H 3.218568 0.970761 8.899668 7.732605 6.637207 21 22 23 24 25 21 H 0.000000 22 H 3.064045 0.000000 23 H 2.472754 1.791865 0.000000 24 H 6.842417 8.308634 8.456348 0.000000 25 H 5.680842 6.730382 6.588960 3.007033 0.000000 26 H 3.576202 5.541673 4.946564 4.209238 2.586956 27 H 2.616739 3.879353 2.951430 6.126657 3.964445 28 H 2.343808 2.879602 3.523064 7.509488 6.931496 29 H 5.726170 3.482384 4.338484 11.554603 10.201609 30 H 5.101244 4.387886 3.551990 11.809064 10.073106 26 27 28 29 30 26 H 0.000000 27 H 2.212751 0.000000 28 H 5.341923 4.611205 0.000000 29 H 8.870673 7.147169 4.663812 0.000000 30 H 8.150098 6.221467 5.478949 3.723538 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.550560 -0.800006 0.184795 2 6 0 -3.456216 0.192315 0.577937 3 6 0 -2.193504 -0.038342 -0.287245 4 6 0 -0.885418 0.451522 0.374302 5 6 0 0.331061 -0.221313 -0.285025 6 6 0 1.636730 0.330202 0.272658 7 8 0 -5.742083 -0.180036 -0.026792 8 8 0 -4.405260 -1.995010 0.112271 9 8 0 -3.854835 1.546193 0.417739 10 8 0 -2.372054 0.632003 -1.534377 11 8 0 -0.773351 1.862693 0.305751 12 8 0 0.228795 -1.614641 -0.028041 13 8 0 2.697153 -0.422828 -0.378794 14 15 0 4.243375 -0.163434 -0.056769 15 8 0 5.177016 -1.050544 -0.777051 16 8 0 4.317009 -0.244599 1.557844 17 8 0 4.429710 1.419059 -0.340660 18 1 0 -3.217803 -0.023357 1.630634 19 1 0 -2.102752 -1.110293 -0.478167 20 1 0 -0.883913 0.181873 1.437483 21 1 0 0.301839 -0.020997 -1.368796 22 1 0 1.697751 0.161527 1.352690 23 1 0 1.749426 1.393132 0.052206 24 1 0 -6.391411 -0.877166 -0.234751 25 1 0 -4.822583 1.585568 0.483558 26 1 0 -2.998158 1.356747 -1.336181 27 1 0 -1.043143 2.088763 -0.602468 28 1 0 1.027926 -2.026001 -0.396071 29 1 0 4.980478 -0.906166 1.811745 30 1 0 5.142363 1.543298 -0.988015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248381 0.1384121 0.1321235 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.8059525396 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09932009 A.U. after 11 cycles Convg = 0.6328D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000819269 RMS 0.000194337 Step number 19 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00176 0.00254 0.00301 0.00396 Eigenvalues --- 0.00464 0.00923 0.01234 0.01346 0.01948 Eigenvalues --- 0.02478 0.03938 0.04061 0.04331 0.04451 Eigenvalues --- 0.04621 0.04797 0.05012 0.05234 0.05361 Eigenvalues --- 0.05473 0.05588 0.05738 0.05873 0.06278 Eigenvalues --- 0.07094 0.07263 0.07526 0.08390 0.11418 Eigenvalues --- 0.13586 0.14300 0.14490 0.14544 0.15966 Eigenvalues --- 0.15986 0.16011 0.16026 0.16363 0.16443 Eigenvalues --- 0.16918 0.17105 0.17983 0.18946 0.19616 Eigenvalues --- 0.19934 0.20691 0.21311 0.21757 0.22082 Eigenvalues --- 0.22780 0.23294 0.24584 0.25531 0.26631 Eigenvalues --- 0.27279 0.27717 0.28979 0.34064 0.34155 Eigenvalues --- 0.34226 0.34322 0.34404 0.34500 0.35932 Eigenvalues --- 0.38825 0.40431 0.41375 0.42203 0.42500 Eigenvalues --- 0.51001 0.51292 0.51381 0.51868 0.54637 Eigenvalues --- 0.59222 0.75684 0.77201 0.78284 0.84439 Eigenvalues --- 0.93223 0.97465 0.98757 1.029731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.07677 0.31385 -0.50256 -0.13674 0.47485 DIIS coeff's: 0.05474 -0.25037 -0.07034 0.03586 0.04270 DIIS coeff's: -0.04327 -0.01174 -0.01508 0.01282 0.01456 DIIS coeff's: 0.00626 0.00319 -0.00549 Cosine: 0.833 > 0.000 Length: 1.233 GDIIS step was calculated using 18 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01307009 RMS(Int)= 0.00010161 Iteration 2 RMS(Cart)= 0.00012546 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88878 0.00045 0.00126 0.00042 0.00168 2.89046 R2 2.56951 -0.00006 -0.00070 -0.00038 -0.00107 2.56844 R3 2.27899 0.00022 0.00036 -0.00021 0.00015 2.27913 R4 2.92522 0.00024 -0.00109 0.00000 -0.00108 2.92414 R5 2.68417 0.00043 0.00051 0.00012 0.00063 2.68480 R6 2.08001 -0.00012 0.00076 -0.00072 0.00005 2.08006 R7 2.92065 0.00013 0.00069 0.00092 0.00161 2.92226 R8 2.69681 -0.00034 0.00051 -0.00052 -0.00001 2.69680 R9 2.06471 0.00008 0.00019 -0.00004 0.00014 2.06485 R10 2.90750 -0.00008 0.00008 -0.00013 -0.00005 2.90745 R11 2.67826 0.00032 -0.00043 0.00056 0.00012 2.67838 R12 2.07274 -0.00001 -0.00024 0.00028 0.00005 2.07278 R13 2.87831 -0.00005 -0.00020 -0.00001 -0.00021 2.87811 R14 2.68438 0.00015 -0.00009 0.00017 0.00008 2.68446 R15 2.08345 -0.00006 0.00001 -0.00007 -0.00007 2.08338 R16 2.74885 0.00015 0.00066 -0.00014 0.00052 2.74937 R17 2.06892 -0.00001 0.00005 -0.00008 -0.00003 2.06889 R18 2.06242 0.00006 -0.00001 0.00009 0.00008 2.06249 R19 1.84271 0.00057 0.00023 0.00042 0.00065 1.84336 R20 1.83451 0.00005 0.00046 -0.00039 0.00007 1.83458 R21 1.84821 -0.00031 0.00025 -0.00085 -0.00060 1.84761 R22 1.84067 0.00026 0.00083 -0.00009 0.00073 1.84141 R23 1.83535 0.00004 0.00018 -0.00010 0.00007 1.83542 R24 3.02462 -0.00032 -0.00053 -0.00098 -0.00150 3.02311 R25 2.78852 0.00014 0.00019 -0.00007 0.00011 2.78863 R26 3.05820 0.00082 0.00021 0.00037 0.00058 3.05878 R27 3.05856 0.00049 0.00006 0.00002 0.00008 3.05864 R28 1.83442 0.00036 0.00017 0.00013 0.00031 1.83473 R29 1.83447 0.00035 0.00016 0.00015 0.00031 1.83478 A1 1.95127 -0.00001 -0.00168 0.00130 -0.00035 1.95092 A2 2.18028 -0.00010 0.00266 -0.00259 0.00010 2.18037 A3 2.15079 0.00011 -0.00096 0.00127 0.00034 2.15113 A4 1.92143 0.00002 0.00110 0.00024 0.00138 1.92281 A5 1.97015 -0.00015 -0.00011 -0.00102 -0.00113 1.96902 A6 1.84817 -0.00000 -0.00116 0.00039 -0.00073 1.84744 A7 1.88380 0.00025 0.00063 -0.00032 0.00031 1.88411 A8 1.90568 -0.00012 -0.00060 -0.00030 -0.00087 1.90481 A9 1.93416 -0.00001 0.00002 0.00103 0.00103 1.93518 A10 1.98661 -0.00003 0.00118 -0.00019 0.00099 1.98760 A11 1.89271 0.00023 0.00085 0.00055 0.00142 1.89413 A12 1.88769 0.00003 -0.00018 0.00026 0.00009 1.88777 A13 1.90823 -0.00015 -0.00173 -0.00034 -0.00208 1.90615 A14 1.89174 -0.00002 -0.00039 0.00038 -0.00002 1.89172 A15 1.89498 -0.00007 0.00025 -0.00069 -0.00043 1.89455 A16 1.92532 -0.00006 -0.00052 -0.00014 -0.00067 1.92465 A17 1.94100 -0.00005 -0.00056 0.00023 -0.00033 1.94068 A18 1.91574 0.00001 -0.00001 -0.00033 -0.00035 1.91539 A19 1.93069 0.00015 0.00023 0.00053 0.00076 1.93145 A20 1.88261 -0.00009 -0.00062 -0.00084 -0.00146 1.88115 A21 1.86665 0.00005 0.00156 0.00052 0.00208 1.86873 A22 1.94176 0.00000 -0.00053 0.00031 -0.00022 1.94154 A23 1.86972 -0.00016 -0.00020 -0.00051 -0.00071 1.86901 A24 1.89740 0.00008 0.00003 0.00045 0.00048 1.89788 A25 1.92905 0.00017 0.00071 0.00015 0.00086 1.92991 A26 1.89320 -0.00006 0.00022 -0.00039 -0.00017 1.89303 A27 1.93279 -0.00003 -0.00026 0.00000 -0.00025 1.93254 A28 1.84782 -0.00009 -0.00000 -0.00029 -0.00029 1.84753 A29 1.93177 0.00009 0.00006 0.00097 0.00102 1.93279 A30 1.94680 0.00001 0.00004 0.00013 0.00017 1.94697 A31 1.89801 -0.00001 -0.00029 -0.00013 -0.00042 1.89759 A32 1.91606 0.00006 0.00028 -0.00051 -0.00022 1.91583 A33 1.92150 -0.00005 -0.00008 -0.00019 -0.00028 1.92122 A34 1.86580 0.00001 0.00078 -0.00086 -0.00009 1.86571 A35 1.88680 0.00020 -0.00088 0.00229 0.00141 1.88822 A36 1.82459 -0.00014 0.00081 -0.00072 0.00009 1.82468 A37 1.82791 0.00029 -0.00136 0.00138 0.00003 1.82794 A38 1.86257 0.00006 0.00022 0.00011 0.00032 1.86290 A39 2.12969 0.00038 0.00076 0.00114 0.00189 2.13158 A40 1.99939 -0.00060 -0.00311 -0.00211 -0.00522 1.99417 A41 1.80962 0.00028 0.00194 0.00082 0.00276 1.81239 A42 1.80738 0.00036 0.00187 0.00129 0.00316 1.81055 A43 2.01314 0.00033 0.00155 0.00106 0.00265 2.01579 A44 2.01455 0.00031 0.00152 0.00120 0.00276 2.01732 A45 1.79138 -0.00068 -0.00381 -0.00226 -0.00607 1.78531 A46 1.90311 0.00044 0.00045 0.00244 0.00290 1.90601 A47 1.90352 0.00045 0.00052 0.00263 0.00315 1.90667 D1 -2.28054 -0.00005 -0.01625 -0.00207 -0.01835 -2.29888 D2 -0.17429 0.00018 -0.01472 -0.00300 -0.01773 -0.19203 D3 1.94483 0.00008 -0.01555 -0.00207 -0.01762 1.92722 D4 0.90415 -0.00025 -0.01883 -0.00172 -0.02055 0.88360 D5 3.01039 -0.00001 -0.01730 -0.00264 -0.01993 2.99045 D6 -1.15367 -0.00011 -0.01813 -0.00171 -0.01982 -1.17349 D7 -3.10117 -0.00013 -0.00018 -0.00025 -0.00045 -3.10162 D8 -0.00182 0.00005 0.00238 -0.00071 0.00170 -0.00012 D9 -2.71736 -0.00001 -0.00241 -0.00197 -0.00437 -2.72173 D10 1.43788 0.00004 -0.00159 -0.00180 -0.00340 1.43448 D11 -0.61402 -0.00002 -0.00230 -0.00142 -0.00370 -0.61772 D12 1.40843 0.00000 -0.00340 -0.00065 -0.00405 1.40439 D13 -0.71952 0.00004 -0.00258 -0.00048 -0.00307 -0.72259 D14 -2.77142 -0.00002 -0.00329 -0.00010 -0.00338 -2.77480 D15 -0.69541 -0.00006 -0.00343 -0.00153 -0.00497 -0.70038 D16 -2.82337 -0.00002 -0.00261 -0.00137 -0.00399 -2.82736 D17 1.40792 -0.00008 -0.00331 -0.00098 -0.00430 1.40362 D18 0.44420 -0.00005 0.01720 0.00230 0.01952 0.46372 D19 2.57177 0.00006 0.01905 0.00173 0.02076 2.59253 D20 -1.62550 0.00005 0.01871 0.00177 0.02049 -1.60501 D21 2.80375 -0.00014 -0.00955 -0.00312 -0.01267 2.79108 D22 -1.33048 -0.00003 -0.01003 -0.00238 -0.01240 -1.34288 D23 0.73161 0.00000 -0.00846 -0.00180 -0.01025 0.72136 D24 -1.36009 0.00003 -0.00890 -0.00280 -0.01170 -1.37179 D25 0.78887 0.00014 -0.00937 -0.00205 -0.01143 0.77743 D26 2.85096 0.00017 -0.00780 -0.00148 -0.00928 2.84168 D27 0.70269 -0.00015 -0.00980 -0.00360 -0.01340 0.68929 D28 2.85165 -0.00004 -0.01028 -0.00286 -0.01314 2.83851 D29 -1.36945 -0.00000 -0.00871 -0.00228 -0.01099 -1.38043 D30 0.45376 -0.00008 -0.00525 -0.00067 -0.00593 0.44783 D31 -1.72144 -0.00009 -0.00617 -0.00057 -0.00674 -1.72818 D32 2.50099 0.00005 -0.00485 -0.00044 -0.00528 2.49571 D33 3.06070 0.00001 0.00178 0.00298 0.00476 3.06546 D34 -1.11237 0.00011 0.00221 0.00303 0.00524 -1.10713 D35 0.97700 0.00003 0.00181 0.00299 0.00480 0.98180 D36 0.90575 0.00001 0.00270 0.00242 0.00512 0.91087 D37 3.01586 0.00011 0.00313 0.00247 0.00559 3.02146 D38 -1.17796 0.00003 0.00273 0.00243 0.00516 -1.17280 D39 -1.13023 -0.00008 0.00107 0.00199 0.00306 -1.12717 D40 0.97988 0.00003 0.00150 0.00203 0.00353 0.98342 D41 3.06925 -0.00006 0.00110 0.00200 0.00309 3.07235 D42 -0.76247 0.00011 0.01020 0.00534 0.01554 -0.74694 D43 1.38340 0.00010 0.00929 0.00570 0.01499 1.39839 D44 -2.85396 0.00010 0.00957 0.00528 0.01485 -2.83911 D45 3.09660 -0.00008 -0.00498 0.00348 -0.00150 3.09510 D46 1.04272 -0.00005 -0.00466 0.00330 -0.00136 1.04137 D47 -1.10308 -0.00006 -0.00461 0.00276 -0.00185 -1.10494 D48 1.02167 0.00001 -0.00485 0.00382 -0.00103 1.02065 D49 -1.03220 0.00003 -0.00452 0.00363 -0.00089 -1.03309 D50 3.10518 0.00003 -0.00448 0.00310 -0.00138 3.10379 D51 -1.10038 -0.00001 -0.00512 0.00397 -0.00114 -1.10153 D52 3.12893 0.00001 -0.00479 0.00379 -0.00101 3.12792 D53 0.98312 0.00001 -0.00475 0.00325 -0.00150 0.98162 D54 -3.07859 -0.00002 0.00045 0.00041 0.00086 -3.07773 D55 -0.96044 -0.00002 0.00009 0.00056 0.00065 -0.95978 D56 1.13807 -0.00000 0.00067 0.00018 0.00084 1.13891 D57 -3.12876 -0.00004 -0.00007 -0.00169 -0.00176 -3.13052 D58 -1.05244 0.00000 -0.00016 -0.00077 -0.00093 -1.05337 D59 1.05080 -0.00003 -0.00027 -0.00140 -0.00166 1.04913 D60 3.10721 0.00004 0.00089 0.00102 0.00191 3.10911 D61 0.89836 -0.00020 -0.00063 0.00042 -0.00017 0.89819 D62 -0.96702 0.00033 0.00230 0.00217 0.00444 -0.96258 D63 2.17962 -0.00016 -0.01089 -0.00282 -0.01369 2.16592 D64 -0.02051 0.00017 -0.00939 -0.00142 -0.01083 -0.03134 D65 -2.22617 0.00008 -0.00951 -0.00192 -0.01142 -2.23759 D66 -2.17133 0.00018 0.01125 0.00362 0.01486 -2.15647 D67 0.02801 -0.00011 0.00968 0.00267 0.01237 0.04038 D68 2.23275 -0.00001 0.00981 0.00307 0.01288 2.24563 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.050574 0.001800 NO RMS Displacement 0.013082 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529565 0.000000 3 C 2.523114 1.547387 0.000000 4 C 3.881095 2.592910 1.546392 0.000000 5 C 4.937298 3.904222 2.531277 1.538557 0.000000 6 C 6.290044 5.102790 3.888798 2.526806 1.523029 7 O 1.359159 2.393658 3.568489 4.918986 6.084566 8 O 1.206064 2.430324 2.974477 4.296074 5.064558 9 O 2.458345 1.420737 2.401680 3.164172 4.599433 10 O 3.123483 2.415413 1.427082 2.424963 3.102948 11 O 4.629961 3.180205 2.446392 1.417338 2.432088 12 O 4.843537 4.137385 2.897442 2.381062 1.420556 13 O 7.276298 6.254605 4.906604 3.763653 2.376375 14 P 8.817511 7.731733 6.442369 5.183824 3.919135 15 O 9.766405 8.817191 7.449049 6.346060 4.934795 16 O 8.993348 7.848667 6.775523 5.386567 4.396965 17 O 9.271029 8.040006 6.787702 5.453422 4.418438 18 H 2.114439 1.100719 2.173189 2.693476 4.032117 19 H 2.557910 2.154613 1.092671 2.156676 2.593291 20 H 4.000788 2.709754 2.177254 1.096869 2.145002 21 H 5.156029 4.240077 2.722085 2.161613 1.102480 22 H 6.427475 5.208127 4.227045 2.777332 2.167772 23 H 6.676727 5.372905 4.211124 2.817182 2.175348 24 H 1.889327 3.228463 4.287745 5.702025 6.759413 25 H 2.424938 1.954986 3.190118 4.098271 5.518639 26 H 3.057706 2.286767 1.921816 2.867124 3.839785 27 H 4.607945 3.287944 2.433076 1.913331 2.714894 28 H 5.731090 5.086225 3.783669 3.223426 1.938027 29 H 9.661922 8.589115 7.522589 6.189618 5.145198 30 H 10.038582 8.843202 7.534486 6.272028 5.168501 6 7 8 9 10 6 C 0.000000 7 O 7.407000 0.000000 8 O 6.470112 2.258206 0.000000 9 O 5.628759 2.596965 3.596052 0.000000 10 O 4.412567 3.795156 3.694733 2.619417 0.000000 11 O 2.859439 5.391876 5.305037 3.106354 2.723381 12 O 2.420399 6.136437 4.636710 5.175957 3.755635 13 O 1.454903 8.454837 7.278549 6.890899 5.313182 14 P 2.674277 9.989779 8.830719 8.294485 6.832322 15 O 3.939656 10.976721 9.646255 9.472129 7.773115 16 O 3.032701 10.187521 9.013637 8.447386 7.431539 17 O 3.063047 10.315916 9.478271 8.333792 6.962689 18 H 5.049122 3.016080 2.764535 2.084396 3.341588 19 H 4.072663 3.793192 2.530379 3.306677 2.054904 20 H 2.777684 5.084840 4.356952 3.415762 3.351993 21 H 2.144433 6.207420 5.302420 4.797129 2.767179 22 H 1.094810 7.572662 6.589387 5.795045 5.014762 23 H 1.091424 7.666090 7.023258 5.627195 4.486875 24 H 8.138081 0.975466 2.305200 3.569197 4.497529 25 H 6.585293 2.061368 3.629737 0.970817 3.328537 26 H 5.022605 3.415942 3.897305 1.965236 0.977712 27 H 3.337830 5.252526 5.326480 3.041008 2.167009 28 H 2.524679 7.023906 5.438424 6.099500 4.469156 29 H 3.883539 10.896829 9.590187 9.270949 8.227932 30 H 3.915952 11.069693 10.227497 9.113448 7.591627 11 12 13 14 15 11 O 0.000000 12 O 3.634606 0.000000 13 O 4.214468 2.763428 0.000000 14 P 5.427099 4.269045 1.599762 0.000000 15 O 6.712984 5.029538 2.583922 1.475680 0.000000 16 O 5.659782 4.601404 2.533425 1.618636 2.618006 17 O 5.269858 5.194360 2.531542 1.618563 2.619200 18 H 3.374361 4.124817 6.251289 7.643928 8.778232 19 H 3.348658 2.419686 4.843117 6.423422 7.270823 20 H 2.030932 2.571192 4.057657 5.349570 6.563092 21 H 2.738899 2.083736 2.622968 4.155551 5.009964 22 H 3.181679 2.688918 2.082785 2.929406 4.255092 23 H 2.582952 3.371844 2.093351 2.942539 4.288451 24 H 6.282392 6.659817 9.104286 10.662816 11.577098 25 H 4.068411 5.995587 7.835010 9.252752 10.417220 26 H 2.811663 4.580056 6.056130 7.522688 8.548570 27 H 0.974430 3.961545 4.527043 5.790594 6.982690 28 H 4.343740 0.971261 2.314688 3.731093 4.271506 29 H 6.566346 5.142947 3.199399 2.143966 2.606736 30 H 6.063465 5.916643 3.194571 2.144377 2.609304 16 17 18 19 20 16 O 0.000000 17 O 2.520937 0.000000 18 H 7.535883 8.031321 0.000000 19 H 6.791875 7.004697 2.618625 0.000000 20 H 5.223432 5.738305 2.349323 2.617383 0.000000 21 H 4.977720 4.494652 4.622961 2.780050 3.052775 22 H 2.665091 3.452877 4.920136 4.403825 2.579984 23 H 3.400667 2.712555 5.405010 4.621671 3.210584 24 H 10.879963 11.075033 3.773452 4.311194 5.853078 25 H 9.383343 9.304339 2.539843 3.955578 4.276721 26 H 8.042995 7.515501 3.281322 2.759694 3.678378 27 H 6.253933 5.544777 3.771160 3.364766 2.796929 28 H 4.226445 4.844712 5.094914 3.254249 3.447395 29 H 0.970898 3.216422 8.234108 7.439837 5.972540 30 H 3.219593 0.970925 8.897019 7.722025 6.632352 21 22 23 24 25 21 H 0.000000 22 H 3.064330 0.000000 23 H 2.472115 1.791713 0.000000 24 H 6.854112 8.307686 8.465818 0.000000 25 H 5.695249 6.723385 6.597727 3.013988 0.000000 26 H 3.590679 5.547878 4.960142 4.214136 2.601000 27 H 2.625084 3.892470 2.970736 6.127060 3.967689 28 H 2.344200 2.881556 3.523700 7.505544 6.928202 29 H 5.725183 3.482912 4.340234 11.547669 10.193488 30 H 5.094678 4.387835 3.548380 11.814359 10.081607 26 27 28 29 30 26 H 0.000000 27 H 2.207173 0.000000 28 H 5.347841 4.618316 0.000000 29 H 8.879490 7.164615 4.661453 0.000000 30 H 8.161926 6.236465 5.476699 3.733898 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547701 -0.805730 0.185015 2 6 0 -3.454150 0.188835 0.578148 3 6 0 -2.193168 -0.033706 -0.290649 4 6 0 -0.884584 0.463775 0.366197 5 6 0 0.331528 -0.216076 -0.286515 6 6 0 1.637176 0.336528 0.269839 7 8 0 -5.746142 -0.191259 0.002039 8 8 0 -4.394323 -1.998089 0.088338 9 8 0 -3.858824 1.541981 0.424104 10 8 0 -2.377276 0.636403 -1.537093 11 8 0 -0.773525 1.874299 0.282908 12 8 0 0.224617 -1.607380 -0.020389 13 8 0 2.697130 -0.424746 -0.373360 14 15 0 4.243453 -0.167735 -0.053878 15 8 0 5.168272 -1.066418 -0.771311 16 8 0 4.321217 -0.233255 1.561561 17 8 0 4.438449 1.412556 -0.344400 18 1 0 -3.211645 -0.030865 1.629103 19 1 0 -2.096724 -1.105006 -0.482856 20 1 0 -0.882345 0.202972 1.431607 21 1 0 0.305036 -0.023235 -1.371675 22 1 0 1.696255 0.176718 1.351310 23 1 0 1.753447 1.397325 0.040935 24 1 0 -6.393768 -0.889801 -0.208084 25 1 0 -4.824930 1.581119 0.511238 26 1 0 -3.010753 1.354240 -1.338759 27 1 0 -1.057445 2.092147 -0.623428 28 1 0 1.023553 -2.023751 -0.383272 29 1 0 4.973867 -0.902832 1.823013 30 1 0 5.142289 1.532506 -1.002364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222315 0.1384141 0.1320921 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.5949473795 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1330.09933694 A.U. after 11 cycles Convg = 0.4405D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510013 RMS 0.000082050 Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 8.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00188 0.00258 0.00302 0.00423 Eigenvalues --- 0.00455 0.00905 0.01253 0.01347 0.01973 Eigenvalues --- 0.02470 0.03905 0.03965 0.04344 0.04449 Eigenvalues --- 0.04637 0.04862 0.05047 0.05184 0.05331 Eigenvalues --- 0.05461 0.05592 0.05738 0.05888 0.06284 Eigenvalues --- 0.07120 0.07265 0.07561 0.08397 0.11442 Eigenvalues --- 0.13547 0.13754 0.14319 0.14685 0.15964 Eigenvalues --- 0.15983 0.16004 0.16017 0.16422 0.16599 Eigenvalues --- 0.16895 0.17108 0.17849 0.19231 0.19699 Eigenvalues --- 0.19997 0.20722 0.21600 0.21736 0.22047 Eigenvalues --- 0.22844 0.23292 0.24212 0.25555 0.26665 Eigenvalues --- 0.27288 0.27798 0.28753 0.34095 0.34186 Eigenvalues --- 0.34235 0.34367 0.34392 0.34467 0.35823 Eigenvalues --- 0.38586 0.41113 0.41382 0.42424 0.42680 Eigenvalues --- 0.51291 0.51377 0.51476 0.51878 0.53365 Eigenvalues --- 0.61436 0.72559 0.77201 0.77654 0.83086 Eigenvalues --- 0.93133 0.96725 0.98616 1.025141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.98435 0.12972 -0.13471 -0.09413 0.15692 DIIS coeff's: 0.12163 -0.14880 -0.02493 0.02303 -0.01669 DIIS coeff's: 0.01773 -0.01223 0.00966 -0.00277 -0.00364 DIIS coeff's: -0.00637 0.00122 Cosine: 0.869 > 0.000 Length: 1.188 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00406655 RMS(Int)= 0.00002131 Iteration 2 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89046 0.00021 0.00052 0.00026 0.00078 2.89124 R2 2.56844 0.00024 0.00071 -0.00014 0.00057 2.56901 R3 2.27913 0.00016 -0.00010 0.00016 0.00006 2.27919 R4 2.92414 -0.00009 -0.00005 -0.00022 -0.00027 2.92387 R5 2.68480 -0.00001 -0.00026 0.00019 -0.00007 2.68474 R6 2.08006 -0.00002 0.00008 -0.00020 -0.00012 2.07993 R7 2.92226 0.00010 0.00009 0.00030 0.00038 2.92264 R8 2.69680 0.00001 0.00015 -0.00019 -0.00004 2.69675 R9 2.06485 -0.00003 0.00009 -0.00012 -0.00004 2.06481 R10 2.90745 -0.00003 0.00016 -0.00023 -0.00007 2.90738 R11 2.67838 -0.00013 -0.00010 -0.00017 -0.00027 2.67811 R12 2.07278 0.00001 -0.00003 0.00006 0.00003 2.07281 R13 2.87811 -0.00008 -0.00012 -0.00021 -0.00033 2.87778 R14 2.68446 0.00012 -0.00002 0.00034 0.00033 2.68479 R15 2.08338 -0.00003 -0.00011 -0.00003 -0.00015 2.08324 R16 2.74937 0.00005 0.00066 -0.00022 0.00044 2.74980 R17 2.06889 0.00001 0.00003 -0.00002 0.00000 2.06890 R18 2.06249 0.00005 0.00005 0.00008 0.00013 2.06263 R19 1.84336 0.00027 0.00035 0.00012 0.00047 1.84384 R20 1.83458 -0.00004 0.00018 -0.00022 -0.00004 1.83454 R21 1.84761 -0.00008 0.00001 -0.00019 -0.00018 1.84743 R22 1.84141 -0.00005 0.00013 -0.00013 -0.00000 1.84141 R23 1.83542 0.00000 0.00005 -0.00002 0.00003 1.83545 R24 3.02311 0.00021 0.00092 -0.00019 0.00072 3.02383 R25 2.78863 0.00002 0.00007 -0.00002 0.00005 2.78868 R26 3.05878 0.00051 0.00078 0.00017 0.00095 3.05973 R27 3.05864 0.00032 0.00077 -0.00004 0.00072 3.05936 R28 1.83473 0.00013 0.00036 -0.00006 0.00030 1.83503 R29 1.83478 0.00012 0.00035 -0.00005 0.00029 1.83508 A1 1.95092 -0.00008 -0.00002 0.00006 0.00004 1.95096 A2 2.18037 0.00004 -0.00019 0.00005 -0.00014 2.18024 A3 2.15113 0.00004 0.00022 -0.00011 0.00011 2.15124 A4 1.92281 -0.00000 -0.00043 0.00006 -0.00037 1.92244 A5 1.96902 0.00002 0.00027 0.00028 0.00055 1.96958 A6 1.84744 -0.00001 0.00006 -0.00029 -0.00024 1.84720 A7 1.88411 -0.00003 0.00032 -0.00041 -0.00008 1.88403 A8 1.90481 0.00002 -0.00038 0.00029 -0.00010 1.90471 A9 1.93518 0.00000 0.00015 0.00007 0.00022 1.93541 A10 1.98760 -0.00009 0.00002 -0.00036 -0.00035 1.98725 A11 1.89413 -0.00000 0.00019 -0.00022 -0.00004 1.89409 A12 1.88777 0.00002 0.00005 -0.00025 -0.00019 1.88758 A13 1.90615 0.00011 0.00002 0.00065 0.00066 1.90681 A14 1.89172 -0.00001 -0.00038 0.00005 -0.00033 1.89139 A15 1.89455 -0.00002 0.00012 0.00015 0.00027 1.89482 A16 1.92465 0.00004 0.00016 0.00019 0.00036 1.92501 A17 1.94068 0.00005 -0.00020 0.00054 0.00034 1.94102 A18 1.91539 -0.00002 -0.00006 -0.00016 -0.00022 1.91517 A19 1.93145 -0.00006 0.00020 -0.00027 -0.00007 1.93138 A20 1.88115 0.00001 -0.00023 0.00003 -0.00020 1.88094 A21 1.86873 -0.00002 0.00012 -0.00036 -0.00024 1.86849 A22 1.94154 -0.00000 -0.00016 0.00009 -0.00007 1.94147 A23 1.86901 -0.00002 -0.00040 0.00018 -0.00023 1.86878 A24 1.89788 0.00004 0.00043 0.00013 0.00056 1.89845 A25 1.92991 0.00001 0.00016 -0.00004 0.00012 1.93003 A26 1.89303 -0.00003 0.00002 -0.00040 -0.00038 1.89266 A27 1.93254 0.00001 -0.00004 0.00005 0.00001 1.93255 A28 1.84753 0.00002 -0.00014 0.00020 0.00005 1.84758 A29 1.93279 -0.00001 0.00038 -0.00030 0.00008 1.93287 A30 1.94697 -0.00005 -0.00030 -0.00001 -0.00031 1.94666 A31 1.89759 -0.00001 0.00002 -0.00020 -0.00019 1.89741 A32 1.91583 0.00005 0.00012 0.00044 0.00056 1.91640 A33 1.92122 0.00000 -0.00007 -0.00011 -0.00018 1.92104 A34 1.86571 0.00001 0.00011 -0.00004 0.00007 1.86578 A35 1.88822 -0.00009 -0.00059 0.00021 -0.00038 1.88784 A36 1.82468 0.00009 0.00051 -0.00018 0.00033 1.82501 A37 1.82794 -0.00007 -0.00044 0.00017 -0.00027 1.82767 A38 1.86290 0.00001 -0.00014 0.00022 0.00007 1.86297 A39 2.13158 0.00018 -0.00060 0.00087 0.00027 2.13185 A40 1.99417 0.00001 -0.00068 0.00017 -0.00052 1.99366 A41 1.81239 -0.00013 0.00032 -0.00039 -0.00006 1.81232 A42 1.81055 -0.00008 0.00032 -0.00009 0.00024 1.81078 A43 2.01579 0.00010 0.00048 0.00031 0.00079 2.01658 A44 2.01732 0.00008 0.00043 0.00030 0.00073 2.01804 A45 1.78531 -0.00002 -0.00092 -0.00043 -0.00135 1.78396 A46 1.90601 0.00011 -0.00095 0.00066 -0.00029 1.90572 A47 1.90667 0.00012 -0.00098 0.00071 -0.00027 1.90640 D1 -2.29888 0.00003 0.00647 -0.00033 0.00614 -2.29274 D2 -0.19203 0.00000 0.00677 -0.00061 0.00615 -0.18588 D3 1.92722 0.00001 0.00714 -0.00055 0.00659 1.93381 D4 0.88360 0.00002 0.00607 -0.00034 0.00573 0.88933 D5 2.99045 -0.00001 0.00636 -0.00062 0.00574 2.99619 D6 -1.17349 0.00000 0.00674 -0.00056 0.00618 -1.16730 D7 -3.10162 -0.00005 -0.00010 -0.00093 -0.00103 -3.10266 D8 -0.00012 -0.00004 0.00027 -0.00091 -0.00064 -0.00076 D9 -2.72173 0.00005 0.00061 -0.00004 0.00057 -2.72116 D10 1.43448 -0.00003 0.00045 -0.00046 -0.00002 1.43446 D11 -0.61772 -0.00001 0.00018 -0.00038 -0.00021 -0.61793 D12 1.40439 0.00004 0.00034 -0.00016 0.00017 1.40456 D13 -0.72259 -0.00003 0.00017 -0.00059 -0.00041 -0.72301 D14 -2.77480 -0.00001 -0.00009 -0.00051 -0.00061 -2.77540 D15 -0.70038 0.00005 0.00019 -0.00018 0.00001 -0.70037 D16 -2.82736 -0.00003 0.00003 -0.00061 -0.00058 -2.82794 D17 1.40362 -0.00001 -0.00024 -0.00053 -0.00077 1.40285 D18 0.46372 -0.00002 -0.00548 -0.00062 -0.00609 0.45762 D19 2.59253 -0.00003 -0.00563 -0.00064 -0.00627 2.58626 D20 -1.60501 -0.00002 -0.00582 -0.00049 -0.00631 -1.61132 D21 2.79108 -0.00000 0.00086 -0.00013 0.00073 2.79181 D22 -1.34288 -0.00002 0.00109 0.00004 0.00113 -1.34176 D23 0.72136 -0.00003 0.00108 -0.00018 0.00090 0.72226 D24 -1.37179 0.00001 0.00111 -0.00018 0.00093 -1.37086 D25 0.77743 -0.00000 0.00134 -0.00001 0.00133 0.77876 D26 2.84168 -0.00001 0.00133 -0.00023 0.00110 2.84277 D27 0.68929 0.00004 0.00104 0.00039 0.00144 0.69072 D28 2.83851 0.00002 0.00127 0.00056 0.00183 2.84034 D29 -1.38043 0.00001 0.00126 0.00034 0.00160 -1.37883 D30 0.44783 -0.00001 -0.00211 0.00057 -0.00154 0.44629 D31 -1.72818 0.00003 -0.00226 0.00075 -0.00151 -1.72969 D32 2.49571 -0.00001 -0.00188 0.00024 -0.00164 2.49407 D33 3.06546 -0.00000 -0.00088 -0.00161 -0.00250 3.06297 D34 -1.10713 -0.00000 -0.00104 -0.00150 -0.00254 -1.10967 D35 0.98180 0.00002 -0.00108 -0.00126 -0.00235 0.97945 D36 0.91087 -0.00005 -0.00089 -0.00225 -0.00313 0.90774 D37 3.02146 -0.00005 -0.00104 -0.00213 -0.00317 3.01828 D38 -1.17280 -0.00003 -0.00109 -0.00190 -0.00298 -1.17578 D39 -1.12717 0.00001 -0.00101 -0.00168 -0.00268 -1.12986 D40 0.98342 0.00000 -0.00116 -0.00156 -0.00273 0.98069 D41 3.07235 0.00002 -0.00121 -0.00133 -0.00253 3.06981 D42 -0.74694 0.00001 0.00255 0.00197 0.00452 -0.74242 D43 1.39839 0.00005 0.00277 0.00240 0.00516 1.40355 D44 -2.83911 0.00002 0.00267 0.00208 0.00474 -2.83436 D45 3.09510 -0.00004 -0.00103 -0.00208 -0.00311 3.09200 D46 1.04137 -0.00003 -0.00117 -0.00179 -0.00296 1.03841 D47 -1.10494 0.00001 -0.00113 -0.00143 -0.00256 -1.10750 D48 1.02065 -0.00002 -0.00052 -0.00233 -0.00285 1.01780 D49 -1.03309 -0.00001 -0.00066 -0.00204 -0.00270 -1.03579 D50 3.10379 0.00003 -0.00062 -0.00168 -0.00231 3.10149 D51 -1.10153 -0.00001 -0.00059 -0.00211 -0.00270 -1.10422 D52 3.12792 -0.00001 -0.00072 -0.00182 -0.00255 3.12537 D53 0.98162 0.00003 -0.00069 -0.00147 -0.00215 0.97946 D54 -3.07773 0.00000 0.00075 -0.00082 -0.00007 -3.07780 D55 -0.95978 -0.00001 0.00039 -0.00062 -0.00023 -0.96001 D56 1.13891 -0.00003 0.00050 -0.00112 -0.00062 1.13829 D57 -3.13052 -0.00002 -0.00011 -0.00031 -0.00042 -3.13094 D58 -1.05337 -0.00002 0.00027 -0.00067 -0.00040 -1.05377 D59 1.04913 0.00000 0.00026 -0.00066 -0.00039 1.04874 D60 3.10911 0.00005 -0.00035 0.00104 0.00069 3.10980 D61 0.89819 0.00001 -0.00077 0.00083 0.00006 0.89825 D62 -0.96258 0.00010 0.00001 0.00146 0.00146 -0.96112 D63 2.16592 0.00003 -0.01395 0.00023 -0.01371 2.15221 D64 -0.03134 0.00005 -0.01363 0.00012 -0.01352 -0.04486 D65 -2.23759 -0.00010 -0.01379 -0.00012 -0.01392 -2.25151 D66 -2.15647 -0.00000 0.01406 0.00064 0.01469 -2.14179 D67 0.04038 0.00001 0.01370 0.00098 0.01468 0.05505 D68 2.24563 0.00017 0.01389 0.00123 0.01512 2.26076 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.024408 0.001800 NO RMS Displacement 0.004067 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529979 0.000000 3 C 2.523005 1.547244 0.000000 4 C 3.881009 2.592667 1.546595 0.000000 5 C 4.937654 3.904360 2.531726 1.538519 0.000000 6 C 6.290407 5.102682 3.888866 2.526571 1.522855 7 O 1.359460 2.394286 3.566317 4.918090 6.083159 8 O 1.206095 2.430643 2.976367 4.296774 5.066666 9 O 2.459118 1.420702 2.401462 3.163872 4.599125 10 O 3.123223 2.415244 1.427061 2.425683 3.103481 11 O 4.629899 3.179538 2.446735 1.417197 2.431882 12 O 4.845442 4.138809 2.899298 2.380965 1.420729 13 O 7.276669 6.254678 4.907163 3.763628 2.376464 14 P 8.818446 7.732244 6.443287 5.184242 3.919644 15 O 9.766550 8.817104 7.449479 6.345926 4.934741 16 O 8.994917 7.849046 6.776576 5.386341 4.397861 17 O 9.271961 8.040777 6.788536 5.454604 4.418981 18 H 2.114566 1.100653 2.172938 2.692925 4.032028 19 H 2.557408 2.154328 1.092651 2.156595 2.594091 20 H 4.000358 2.709558 2.177282 1.096884 2.144828 21 H 5.155633 4.239808 2.721967 2.161940 1.102403 22 H 6.428062 5.207533 4.226901 2.775799 2.167677 23 H 6.676764 5.372867 4.210782 2.817887 2.175030 24 H 1.889818 3.229350 4.286092 5.701440 6.758391 25 H 2.424013 1.954688 3.188332 4.097955 5.517727 26 H 3.056808 2.286519 1.921964 2.868681 3.840864 27 H 4.604852 3.283797 2.431518 1.913019 2.717039 28 H 5.732885 5.087527 3.785236 3.223406 1.938241 29 H 9.654758 8.581662 7.516168 6.182560 5.139188 30 H 10.031481 8.836731 7.527119 6.266559 5.161523 6 7 8 9 10 6 C 0.000000 7 O 7.405868 0.000000 8 O 6.472045 2.258568 0.000000 9 O 5.627524 2.597503 3.596995 0.000000 10 O 4.411990 3.790319 3.697979 2.619308 0.000000 11 O 2.857458 5.390769 5.305908 3.105622 2.725283 12 O 2.420492 6.137242 4.640079 5.176944 3.757801 13 O 1.455134 8.453548 7.280573 6.890524 5.314199 14 P 2.675010 9.989163 8.833240 8.294196 6.833283 15 O 3.939992 10.975146 9.648051 9.471718 7.774205 16 O 3.033642 10.188333 9.016615 8.445943 7.432152 17 O 3.063535 10.314845 9.480886 8.333686 6.962923 18 H 5.049350 3.019193 2.762427 2.084470 3.341410 19 H 4.073511 3.790708 2.532400 3.306470 2.055064 20 H 2.778594 5.085467 4.355576 3.415945 3.352579 21 H 2.143944 6.204087 5.304576 4.796854 2.767466 22 H 1.094812 7.572522 6.591314 5.792459 5.013703 23 H 1.091494 7.664195 7.024902 5.625993 4.485046 24 H 8.137433 0.975717 2.305759 3.570090 4.493389 25 H 6.584263 2.060411 3.628739 0.970796 3.324895 26 H 5.022670 3.410269 3.899326 1.965403 0.977618 27 H 3.338473 5.246385 5.326120 3.035438 2.167381 28 H 2.525011 7.024250 5.442054 6.100322 4.470994 29 H 3.879555 10.889620 9.583386 9.263153 8.222561 30 H 3.911130 11.059875 10.222314 9.106128 7.582077 11 12 13 14 15 11 O 0.000000 12 O 3.634237 0.000000 13 O 4.214298 2.762023 0.000000 14 P 5.426749 4.268407 1.600144 0.000000 15 O 6.712983 5.027676 2.583841 1.475707 0.000000 16 O 5.656688 4.602459 2.534061 1.619141 2.619117 17 O 5.270457 5.194057 2.532380 1.618946 2.620151 18 H 3.372995 4.125345 6.250926 7.644273 8.777575 19 H 3.348919 2.422269 4.844061 6.424916 7.271553 20 H 2.030646 2.569579 4.057190 5.350041 6.562323 21 H 2.740535 2.083836 2.623997 4.156595 5.010851 22 H 3.176327 2.690232 2.082851 2.930153 4.255697 23 H 2.582210 3.371836 2.094007 2.943657 4.289223 24 H 6.281701 6.661048 9.103351 10.662614 11.575809 25 H 4.067933 5.996158 7.834290 9.252493 10.416399 26 H 2.814770 4.582324 6.057717 7.524251 8.550251 27 H 0.974430 3.963637 4.530828 5.794087 6.987154 28 H 4.343475 0.971278 2.313167 3.730427 4.269430 29 H 6.558937 5.134411 3.194912 2.144332 2.608204 30 H 6.058055 5.909606 3.189861 2.144645 2.610677 16 17 18 19 20 16 O 0.000000 17 O 2.520257 0.000000 18 H 7.536214 8.032546 0.000000 19 H 6.794381 7.005922 2.617908 0.000000 20 H 5.223510 5.740582 2.348794 2.616480 0.000000 21 H 4.978941 4.495219 4.622494 2.779939 3.052812 22 H 2.666061 3.452926 4.919935 4.405279 2.579748 23 H 3.401676 2.713418 5.406063 4.621817 3.213718 24 H 10.881595 11.074264 3.776384 4.309104 5.853724 25 H 9.382968 9.304196 2.542017 3.953564 4.278112 26 H 8.043755 7.516662 3.281432 2.759555 3.680024 27 H 6.254195 5.548456 3.766762 3.364449 2.796078 28 H 4.228424 4.844042 5.095481 3.256549 3.446181 29 H 0.971056 3.220778 8.225971 7.433746 5.964595 30 H 3.224352 0.971080 8.892404 7.714804 6.629764 21 22 23 24 25 21 H 0.000000 22 H 3.063960 0.000000 23 H 2.470583 1.791659 0.000000 24 H 6.851053 8.308335 8.464269 0.000000 25 H 5.693263 6.722006 6.596613 3.013221 0.000000 26 H 3.591615 5.547004 4.959366 4.209186 2.596781 27 H 2.629733 3.889668 2.971361 6.121769 3.961186 28 H 2.344156 2.883783 3.523445 7.506328 6.928419 29 H 5.720762 3.478153 4.339269 11.540797 10.186552 30 H 5.085543 4.385842 3.543125 11.804522 10.073836 26 27 28 29 30 26 H 0.000000 27 H 2.207026 0.000000 28 H 5.349804 4.621078 0.000000 29 H 8.874653 7.161156 4.653855 0.000000 30 H 8.153696 6.232735 5.469218 3.746432 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548136 -0.805613 0.185036 2 6 0 -3.454085 0.188822 0.578721 3 6 0 -2.193600 -0.033875 -0.290501 4 6 0 -0.884590 0.462285 0.366976 5 6 0 0.331519 -0.216616 -0.286637 6 6 0 1.636964 0.337563 0.268149 7 8 0 -5.745059 -0.189678 -0.005044 8 8 0 -4.396214 -1.998571 0.093201 9 8 0 -3.857829 1.542325 0.425708 10 8 0 -2.377890 0.636808 -1.536584 11 8 0 -0.772976 1.872789 0.286537 12 8 0 0.226025 -1.608015 -0.019526 13 8 0 2.697193 -0.425869 -0.372555 14 15 0 4.243959 -0.167771 -0.054179 15 8 0 5.168069 -1.068698 -0.769764 16 8 0 4.321974 -0.227900 1.561963 17 8 0 4.438851 1.412328 -0.347929 18 1 0 -3.211392 -0.031976 1.629332 19 1 0 -2.097731 -1.105176 -0.482881 20 1 0 -0.882390 0.199583 1.431934 21 1 0 0.304346 -0.024504 -1.371832 22 1 0 1.695993 0.181023 1.350103 23 1 0 1.752808 1.397830 0.036255 24 1 0 -6.393074 -0.887958 -0.216005 25 1 0 -4.824406 1.580923 0.507462 26 1 0 -3.012043 1.353953 -1.338370 27 1 0 -1.061102 2.092741 -0.617961 28 1 0 1.024906 -2.024020 -0.382996 29 1 0 4.965718 -0.905482 1.825451 30 1 0 5.133387 1.530079 -1.016324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219040 0.1384056 0.1320865 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.5015130690 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09934090 A.U. after 9 cycles Convg = 0.9695D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000202538 RMS 0.000044482 Step number 21 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 4.25D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00161 0.00283 0.00309 0.00422 Eigenvalues --- 0.00466 0.01010 0.01228 0.01348 0.01956 Eigenvalues --- 0.02449 0.03746 0.03894 0.04318 0.04438 Eigenvalues --- 0.04623 0.04876 0.04932 0.05056 0.05306 Eigenvalues --- 0.05434 0.05592 0.05772 0.05980 0.06356 Eigenvalues --- 0.07220 0.07270 0.07560 0.08377 0.11443 Eigenvalues --- 0.12965 0.13653 0.14311 0.14666 0.15613 Eigenvalues --- 0.15977 0.16006 0.16127 0.16265 0.16441 Eigenvalues --- 0.16966 0.17104 0.17826 0.19232 0.19702 Eigenvalues --- 0.19948 0.20764 0.21540 0.21684 0.21997 Eigenvalues --- 0.22727 0.23296 0.23991 0.25602 0.26665 Eigenvalues --- 0.27339 0.28536 0.28789 0.34113 0.34216 Eigenvalues --- 0.34236 0.34373 0.34390 0.34509 0.35757 Eigenvalues --- 0.39176 0.40849 0.41664 0.42448 0.42755 Eigenvalues --- 0.48147 0.51299 0.51406 0.51680 0.51899 Eigenvalues --- 0.57646 0.72949 0.77201 0.77793 0.84359 Eigenvalues --- 0.93095 0.96177 0.98497 1.030011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.78418 0.35096 -0.07146 -0.11905 0.00740 DIIS coeff's: 0.09080 0.03753 -0.06897 -0.01102 0.01736 DIIS coeff's: -0.01561 0.00698 -0.00869 0.00774 -0.00378 DIIS coeff's: -0.00559 0.00120 Cosine: 0.793 > 0.500 Length: 0.644 GDIIS step was calculated using 17 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00193334 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89124 -0.00005 0.00027 -0.00009 0.00018 2.89142 R2 2.56901 -0.00000 0.00011 -0.00003 0.00007 2.56908 R3 2.27919 0.00001 -0.00003 0.00005 0.00002 2.27921 R4 2.92387 0.00007 -0.00020 0.00016 -0.00004 2.92383 R5 2.68474 0.00003 0.00001 0.00004 0.00005 2.68478 R6 2.07993 -0.00002 0.00001 -0.00008 -0.00007 2.07986 R7 2.92264 -0.00008 -0.00004 -0.00007 -0.00011 2.92253 R8 2.69675 -0.00007 -0.00009 -0.00007 -0.00016 2.69660 R9 2.06481 0.00001 0.00007 -0.00006 0.00001 2.06482 R10 2.90738 -0.00004 0.00008 -0.00024 -0.00015 2.90723 R11 2.67811 0.00002 0.00022 -0.00020 0.00001 2.67813 R12 2.07281 0.00001 -0.00004 0.00005 0.00001 2.07282 R13 2.87778 0.00005 0.00002 0.00006 0.00008 2.87786 R14 2.68479 0.00001 -0.00003 0.00012 0.00010 2.68489 R15 2.08324 0.00001 -0.00007 0.00007 -0.00001 2.08323 R16 2.74980 -0.00016 0.00003 -0.00027 -0.00025 2.74956 R17 2.06890 0.00001 0.00004 0.00000 0.00004 2.06894 R18 2.06263 -0.00001 0.00007 -0.00005 0.00002 2.06264 R19 1.84384 0.00003 0.00021 -0.00003 0.00018 1.84401 R20 1.83454 0.00000 0.00010 -0.00012 -0.00001 1.83453 R21 1.84743 0.00000 -0.00010 0.00004 -0.00006 1.84737 R22 1.84141 -0.00004 0.00009 -0.00016 -0.00007 1.84133 R23 1.83545 -0.00002 0.00003 -0.00005 -0.00002 1.83543 R24 3.02383 0.00011 0.00040 0.00003 0.00043 3.02426 R25 2.78868 -0.00007 0.00006 -0.00009 -0.00003 2.78866 R26 3.05973 0.00012 -0.00003 0.00014 0.00012 3.05985 R27 3.05936 0.00001 -0.00001 -0.00000 -0.00002 3.05935 R28 1.83503 -0.00001 0.00017 -0.00011 0.00006 1.83509 R29 1.83508 -0.00001 0.00017 -0.00010 0.00006 1.83514 A1 1.95096 -0.00010 0.00008 -0.00028 -0.00021 1.95076 A2 2.18024 0.00003 -0.00023 0.00025 0.00001 2.18025 A3 2.15124 0.00007 0.00017 0.00003 0.00020 2.15144 A4 1.92244 0.00000 -0.00015 0.00009 -0.00007 1.92237 A5 1.96958 -0.00009 -0.00026 -0.00007 -0.00034 1.96924 A6 1.84720 0.00003 0.00025 -0.00005 0.00019 1.84740 A7 1.88403 0.00008 0.00013 -0.00006 0.00007 1.88410 A8 1.90471 -0.00000 -0.00021 0.00045 0.00024 1.90495 A9 1.93541 -0.00002 0.00025 -0.00033 -0.00008 1.93532 A10 1.98725 -0.00003 -0.00003 -0.00021 -0.00024 1.98701 A11 1.89409 0.00003 0.00016 0.00000 0.00016 1.89425 A12 1.88758 0.00002 0.00040 -0.00028 0.00012 1.88770 A13 1.90681 0.00000 -0.00012 0.00038 0.00026 1.90707 A14 1.89139 -0.00001 -0.00023 -0.00005 -0.00028 1.89111 A15 1.89482 -0.00000 -0.00018 0.00016 -0.00001 1.89481 A16 1.92501 -0.00000 0.00005 -0.00004 0.00001 1.92501 A17 1.94102 0.00000 -0.00015 0.00016 0.00001 1.94102 A18 1.91517 -0.00002 -0.00003 -0.00009 -0.00012 1.91504 A19 1.93138 -0.00001 0.00026 -0.00022 0.00004 1.93142 A20 1.88094 0.00001 -0.00021 0.00018 -0.00004 1.88091 A21 1.86849 0.00002 0.00008 0.00002 0.00011 1.86859 A22 1.94147 0.00002 -0.00000 0.00013 0.00013 1.94160 A23 1.86878 -0.00003 -0.00029 -0.00007 -0.00036 1.86842 A24 1.89845 -0.00000 0.00024 -0.00004 0.00019 1.89864 A25 1.93003 0.00000 0.00011 -0.00011 -0.00001 1.93002 A26 1.89266 0.00001 0.00005 0.00008 0.00013 1.89279 A27 1.93255 0.00000 -0.00010 0.00002 -0.00008 1.93247 A28 1.84758 -0.00000 -0.00005 0.00008 0.00003 1.84761 A29 1.93287 0.00001 0.00029 -0.00014 0.00015 1.93302 A30 1.94666 0.00001 -0.00018 0.00013 -0.00005 1.94661 A31 1.89741 0.00001 0.00015 0.00001 0.00016 1.89756 A32 1.91640 -0.00002 -0.00003 -0.00001 -0.00003 1.91636 A33 1.92104 -0.00002 -0.00017 -0.00007 -0.00024 1.92080 A34 1.86578 -0.00001 -0.00001 -0.00005 -0.00006 1.86572 A35 1.88784 -0.00002 -0.00007 -0.00009 -0.00015 1.88769 A36 1.82501 0.00001 0.00015 -0.00004 0.00011 1.82512 A37 1.82767 0.00005 0.00017 -0.00001 0.00016 1.82783 A38 1.86297 -0.00004 -0.00007 -0.00012 -0.00019 1.86278 A39 2.13185 0.00006 -0.00016 0.00036 0.00020 2.13205 A40 1.99366 -0.00013 -0.00108 0.00012 -0.00096 1.99270 A41 1.81232 0.00007 0.00068 -0.00016 0.00052 1.81285 A42 1.81078 0.00008 0.00067 -0.00003 0.00065 1.81144 A43 2.01658 0.00009 0.00042 0.00028 0.00070 2.01728 A44 2.01804 0.00008 0.00039 0.00023 0.00062 2.01866 A45 1.78396 -0.00020 -0.00101 -0.00056 -0.00157 1.78239 A46 1.90572 0.00011 -0.00004 0.00035 0.00032 1.90603 A47 1.90640 0.00011 -0.00006 0.00036 0.00031 1.90670 D1 -2.29274 0.00000 0.00093 0.00005 0.00097 -2.29177 D2 -0.18588 0.00004 0.00080 -0.00001 0.00079 -0.18509 D3 1.93381 -0.00001 0.00111 -0.00050 0.00061 1.93442 D4 0.88933 -0.00002 0.00060 0.00012 0.00072 0.89005 D5 2.99619 0.00003 0.00047 0.00007 0.00054 2.99673 D6 -1.16730 -0.00003 0.00078 -0.00042 0.00036 -1.16694 D7 -3.10266 -0.00003 -0.00026 -0.00068 -0.00094 -3.10360 D8 -0.00076 -0.00002 0.00004 -0.00074 -0.00070 -0.00146 D9 -2.72116 -0.00001 -0.00077 0.00048 -0.00029 -2.72145 D10 1.43446 -0.00002 -0.00071 0.00013 -0.00057 1.43389 D11 -0.61793 -0.00004 -0.00080 0.00009 -0.00071 -0.61864 D12 1.40456 0.00004 -0.00042 0.00055 0.00013 1.40469 D13 -0.72301 0.00004 -0.00036 0.00020 -0.00016 -0.72316 D14 -2.77540 0.00002 -0.00045 0.00016 -0.00029 -2.77570 D15 -0.70037 0.00002 -0.00068 0.00072 0.00005 -0.70032 D16 -2.82794 0.00001 -0.00061 0.00038 -0.00024 -2.82817 D17 1.40285 -0.00001 -0.00071 0.00033 -0.00038 1.40248 D18 0.45762 -0.00001 0.00070 -0.00065 0.00006 0.45768 D19 2.58626 -0.00001 0.00042 -0.00062 -0.00020 2.58607 D20 -1.61132 0.00002 0.00040 -0.00030 0.00009 -1.61123 D21 2.79181 -0.00001 0.00023 -0.00059 -0.00036 2.79145 D22 -1.34176 -0.00002 0.00050 -0.00080 -0.00030 -1.34206 D23 0.72226 -0.00001 0.00049 -0.00073 -0.00025 0.72201 D24 -1.37086 0.00001 0.00032 -0.00045 -0.00013 -1.37099 D25 0.77876 -0.00000 0.00059 -0.00066 -0.00007 0.77869 D26 2.84277 0.00001 0.00058 -0.00059 -0.00002 2.84276 D27 0.69072 -0.00000 -0.00009 -0.00007 -0.00016 0.69056 D28 2.84034 -0.00001 0.00017 -0.00028 -0.00011 2.84024 D29 -1.37883 -0.00000 0.00016 -0.00021 -0.00005 -1.37888 D30 0.44629 -0.00000 0.00057 0.00053 0.00110 0.44739 D31 -1.72969 0.00001 0.00058 0.00055 0.00113 -1.72856 D32 2.49407 0.00003 0.00103 0.00030 0.00133 2.49539 D33 3.06297 0.00002 0.00014 0.00086 0.00100 3.06397 D34 -1.10967 0.00001 0.00009 0.00075 0.00084 -1.10883 D35 0.97945 -0.00000 -0.00007 0.00071 0.00064 0.98009 D36 0.90774 0.00002 0.00011 0.00085 0.00096 0.90870 D37 3.01828 0.00001 0.00006 0.00074 0.00080 3.01908 D38 -1.17578 -0.00000 -0.00010 0.00070 0.00061 -1.17518 D39 -1.12986 -0.00000 -0.00000 0.00084 0.00084 -1.12902 D40 0.98069 -0.00001 -0.00005 0.00073 0.00067 0.98136 D41 3.06981 -0.00002 -0.00021 0.00069 0.00048 3.07029 D42 -0.74242 -0.00001 -0.00083 0.00057 -0.00025 -0.74267 D43 1.40355 -0.00002 -0.00068 0.00047 -0.00022 1.40333 D44 -2.83436 -0.00000 -0.00075 0.00057 -0.00018 -2.83454 D45 3.09200 0.00000 0.00061 0.00058 0.00119 3.09319 D46 1.03841 -0.00001 0.00031 0.00060 0.00091 1.03932 D47 -1.10750 -0.00001 0.00045 0.00069 0.00114 -1.10636 D48 1.01780 0.00003 0.00090 0.00066 0.00156 1.01936 D49 -1.03579 0.00001 0.00060 0.00068 0.00128 -1.03451 D50 3.10149 0.00001 0.00074 0.00077 0.00151 3.10300 D51 -1.10422 0.00002 0.00093 0.00065 0.00158 -1.10264 D52 3.12537 0.00000 0.00063 0.00067 0.00130 3.12668 D53 0.97946 0.00000 0.00077 0.00076 0.00153 0.98100 D54 -3.07780 -0.00001 -0.00015 -0.00059 -0.00074 -3.07854 D55 -0.96001 -0.00001 -0.00027 -0.00054 -0.00082 -0.96083 D56 1.13829 0.00001 -0.00021 -0.00051 -0.00071 1.13758 D57 -3.13094 -0.00002 -0.00013 -0.00044 -0.00057 -3.13151 D58 -1.05377 0.00000 0.00026 -0.00055 -0.00029 -1.05406 D59 1.04874 -0.00002 0.00013 -0.00063 -0.00051 1.04823 D60 3.10980 0.00005 -0.00015 0.00108 0.00093 3.11073 D61 0.89825 -0.00004 -0.00051 0.00077 0.00027 0.89852 D62 -0.96112 0.00013 0.00016 0.00143 0.00159 -0.95954 D63 2.15221 -0.00001 -0.00885 0.00047 -0.00838 2.14383 D64 -0.04486 0.00004 -0.00825 0.00025 -0.00801 -0.05287 D65 -2.25151 0.00003 -0.00823 0.00020 -0.00804 -2.25955 D66 -2.14179 0.00006 0.00883 0.00058 0.00941 -2.13238 D67 0.05505 0.00002 0.00821 0.00087 0.00908 0.06413 D68 2.26076 0.00003 0.00820 0.00095 0.00916 2.26992 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010369 0.001800 NO RMS Displacement 0.001934 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530074 0.000000 3 C 2.523007 1.547224 0.000000 4 C 3.880914 2.592398 1.546535 0.000000 5 C 4.937513 3.904037 2.531615 1.538438 0.000000 6 C 6.290186 5.102349 3.888907 2.526646 1.522896 7 O 1.359499 2.394233 3.565857 4.917582 6.082623 8 O 1.206106 2.430749 2.976653 4.296974 5.066847 9 O 2.458943 1.420726 2.401528 3.163750 4.599043 10 O 3.122949 2.415300 1.426978 2.425787 3.103659 11 O 4.629828 3.179422 2.446694 1.417204 2.431852 12 O 4.844295 4.137608 2.898332 2.380623 1.420781 13 O 7.276503 6.254331 4.907002 3.763577 2.376422 14 P 8.818601 7.732256 6.443464 5.184581 3.919904 15 O 9.765725 8.816197 7.448460 6.345352 4.933948 16 O 8.996394 7.850604 6.778238 5.388389 4.399308 17 O 9.272266 8.040649 6.789053 5.454661 4.419645 18 H 2.114771 1.100615 2.173074 2.692798 4.031722 19 H 2.557723 2.154407 1.092657 2.156338 2.593664 20 H 4.000093 2.709002 2.177142 1.096887 2.144733 21 H 5.156096 4.240072 2.722333 2.162009 1.102399 22 H 6.427794 5.207386 4.227135 2.776476 2.167839 23 H 6.676506 5.372321 4.210821 2.817441 2.175038 24 H 1.889881 3.229424 4.285622 5.701047 6.757899 25 H 2.423557 1.954603 3.188265 4.097768 5.517556 26 H 3.057258 2.287015 1.921946 2.868294 3.840537 27 H 4.605102 3.284121 2.431720 1.913109 2.717008 28 H 5.731533 5.086264 3.784156 3.223068 1.938151 29 H 9.651041 8.578693 7.513283 6.180728 5.136428 30 H 10.026575 8.831598 7.522068 6.261831 5.157241 6 7 8 9 10 6 C 0.000000 7 O 7.405399 0.000000 8 O 6.471951 2.258735 0.000000 9 O 5.627706 2.596833 3.596910 0.000000 10 O 4.412761 3.789298 3.697962 2.619614 0.000000 11 O 2.858100 5.390133 5.306101 3.105629 2.725469 12 O 2.420563 6.135874 4.639199 5.176049 3.756961 13 O 1.455004 8.452991 7.280732 6.890418 5.314258 14 P 2.675250 9.988952 8.833659 8.294487 6.833679 15 O 3.939531 10.973810 9.647625 9.470893 7.772811 16 O 3.034852 10.189731 9.017982 8.448073 7.434112 17 O 3.063900 10.314733 9.481594 8.333830 6.964466 18 H 5.048773 3.019510 2.762562 2.084404 3.341539 19 H 4.072990 3.790726 2.533034 3.306635 2.054987 20 H 2.778248 5.084980 4.355566 3.415515 3.352567 21 H 2.144072 6.204016 5.305420 4.797289 2.768129 22 H 1.094834 7.572245 6.590870 5.793102 5.014694 23 H 1.091504 7.663613 7.024873 5.625936 4.486296 24 H 8.137007 0.975810 2.305973 3.569505 4.492046 25 H 6.584356 2.059544 3.628277 0.970790 3.325059 26 H 5.022836 3.409934 3.899989 1.965976 0.977588 27 H 3.339229 5.245956 5.326607 3.035978 2.167860 28 H 2.525271 7.022656 5.440883 6.099410 4.469950 29 H 3.877697 10.886152 9.578937 9.261592 8.220472 30 H 3.907948 11.054110 10.218146 9.100794 7.576718 11 12 13 14 15 11 O 0.000000 12 O 3.634084 0.000000 13 O 4.214248 2.762948 0.000000 14 P 5.427149 4.269619 1.600372 0.000000 15 O 6.712238 5.028282 2.583226 1.475693 0.000000 16 O 5.659290 4.604283 2.534808 1.619203 2.619732 17 O 5.270438 5.195439 2.533197 1.618936 2.620639 18 H 3.373035 4.124333 6.250617 7.644327 8.777127 19 H 3.348734 2.420745 4.843558 6.424683 7.270217 20 H 2.030731 2.569424 4.057280 5.350556 6.562484 21 H 2.740384 2.083822 2.623309 4.156121 5.008699 22 H 3.178131 2.689879 2.082868 2.930670 4.255969 23 H 2.582196 3.371920 2.093876 2.943670 4.288597 24 H 6.281121 6.659744 9.102847 10.662462 11.574491 25 H 4.067965 5.995042 7.834113 9.252726 10.415502 26 H 2.814151 4.581316 6.057199 7.524039 8.548349 27 H 0.974392 3.963329 4.530562 5.794194 6.985686 28 H 4.343385 0.971269 2.314479 3.732017 4.270358 29 H 6.559040 5.130652 3.192648 2.144631 2.609594 30 H 6.052725 5.907219 3.187239 2.144870 2.611958 16 17 18 19 20 16 O 0.000000 17 O 2.518697 0.000000 18 H 7.537787 8.031878 0.000000 19 H 6.795228 7.006284 2.618005 0.000000 20 H 5.225719 5.740009 2.348340 2.616139 0.000000 21 H 4.979675 4.496145 4.622703 2.780147 3.052846 22 H 2.667720 3.452771 4.919517 4.404580 2.579964 23 H 3.402434 2.713633 5.404977 4.621510 3.212444 24 H 10.883038 11.074295 3.777028 4.309118 5.853516 25 H 9.385008 9.304343 2.541817 3.953606 4.277592 26 H 8.045340 7.517206 3.281830 2.759809 3.679629 27 H 6.256450 5.548861 3.767164 3.364504 2.796206 28 H 4.230210 4.846147 5.094452 3.254826 3.446118 29 H 0.971089 3.222388 8.222990 7.429293 5.962773 30 H 3.226327 0.971113 8.887761 7.709885 6.625840 21 22 23 24 25 21 H 0.000000 22 H 3.064157 0.000000 23 H 2.471244 1.791534 0.000000 24 H 6.850908 8.308086 8.463763 0.000000 25 H 5.693669 6.722483 6.596549 3.012429 0.000000 26 H 3.591679 5.547624 4.959728 4.208601 2.597468 27 H 2.629609 3.891369 2.972051 6.121243 3.961751 28 H 2.343719 2.883520 3.523953 7.504704 6.927260 29 H 5.717701 3.476239 4.338726 11.537042 10.184745 30 H 5.079922 4.384322 3.539053 11.798836 10.068482 26 27 28 29 30 26 H 0.000000 27 H 2.206643 0.000000 28 H 5.348615 4.620709 0.000000 29 H 8.872595 7.160944 4.649871 0.000000 30 H 8.147347 6.226632 5.467828 3.753318 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547998 -0.805584 0.185375 2 6 0 -3.453789 0.188870 0.578942 3 6 0 -2.193523 -0.033892 -0.290546 4 6 0 -0.884633 0.462623 0.366759 5 6 0 0.331495 -0.216505 -0.286395 6 6 0 1.636995 0.336906 0.269138 7 8 0 -5.744583 -0.189181 -0.005601 8 8 0 -4.396313 -1.998630 0.094141 9 8 0 -3.857883 1.542266 0.425673 10 8 0 -2.378139 0.636082 -1.536868 11 8 0 -0.773099 1.873105 0.285714 12 8 0 0.225009 -1.607887 -0.019312 13 8 0 2.697132 -0.425621 -0.372499 14 15 0 4.244227 -0.167644 -0.054484 15 8 0 5.167069 -1.067643 -0.772840 16 8 0 4.323830 -0.229525 1.561577 17 8 0 4.439304 1.413163 -0.344225 18 1 0 -3.211050 -0.031569 1.629579 19 1 0 -2.097248 -1.105251 -0.482434 20 1 0 -0.882567 0.200278 1.431809 21 1 0 0.304937 -0.024473 -1.371616 22 1 0 1.696043 0.179257 1.350952 23 1 0 1.752853 1.397472 0.038581 24 1 0 -6.392675 -0.887299 -0.217292 25 1 0 -4.824459 1.580502 0.507541 26 1 0 -3.011582 1.353853 -1.338792 27 1 0 -1.060927 2.092765 -0.618911 28 1 0 1.023544 -2.024309 -0.383041 29 1 0 4.962302 -0.912503 1.824078 30 1 0 5.127525 1.532398 -1.018906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217367 0.1384035 0.1320852 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4814102370 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.09934284 A.U. after 8 cycles Convg = 0.5812D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000167764 RMS 0.000032866 Step number 22 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00151 0.00292 0.00309 0.00427 Eigenvalues --- 0.00459 0.00957 0.01192 0.01348 0.01970 Eigenvalues --- 0.02409 0.03691 0.03893 0.04350 0.04414 Eigenvalues --- 0.04589 0.04725 0.04924 0.05052 0.05364 Eigenvalues --- 0.05430 0.05591 0.05764 0.06010 0.06491 Eigenvalues --- 0.07240 0.07270 0.07576 0.08474 0.11597 Eigenvalues --- 0.12803 0.13635 0.14302 0.14617 0.15601 Eigenvalues --- 0.15976 0.16008 0.16140 0.16341 0.16786 Eigenvalues --- 0.16992 0.17353 0.17818 0.19502 0.19807 Eigenvalues --- 0.20137 0.20907 0.21213 0.21666 0.21810 Eigenvalues --- 0.22646 0.23271 0.23895 0.25583 0.26986 Eigenvalues --- 0.28155 0.28516 0.30217 0.34108 0.34222 Eigenvalues --- 0.34249 0.34382 0.34424 0.34522 0.36127 Eigenvalues --- 0.39048 0.40809 0.41624 0.42446 0.42616 Eigenvalues --- 0.48925 0.51302 0.51405 0.51690 0.52027 Eigenvalues --- 0.55877 0.74990 0.77201 0.77745 0.84562 Eigenvalues --- 0.93152 0.97440 0.98456 1.038751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.14783 -0.15932 0.11844 -0.06798 -0.06534 DIIS coeff's: 0.00794 0.03888 0.03220 -0.02024 -0.03529 DIIS coeff's: 0.01415 -0.00584 0.00512 -0.00864 0.00319 DIIS coeff's: -0.00234 -0.00660 0.00385 Cosine: 0.782 > 0.500 Length: 0.646 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00208028 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89142 -0.00006 0.00022 -0.00014 0.00008 2.89150 R2 2.56908 -0.00003 -0.00002 0.00001 -0.00000 2.56908 R3 2.27921 -0.00003 0.00003 -0.00004 -0.00001 2.27920 R4 2.92383 0.00006 -0.00027 0.00029 0.00001 2.92384 R5 2.68478 0.00004 0.00005 0.00003 0.00008 2.68487 R6 2.07986 -0.00001 0.00001 -0.00004 -0.00003 2.07983 R7 2.92253 -0.00002 -0.00000 0.00002 0.00001 2.92254 R8 2.69660 -0.00006 -0.00010 -0.00008 -0.00018 2.69642 R9 2.06482 0.00000 0.00005 -0.00005 -0.00000 2.06482 R10 2.90723 0.00001 0.00004 -0.00006 -0.00003 2.90720 R11 2.67813 0.00002 0.00016 -0.00016 0.00000 2.67813 R12 2.07282 0.00000 -0.00001 0.00003 0.00001 2.07283 R13 2.87786 -0.00000 -0.00001 -0.00001 -0.00002 2.87783 R14 2.68489 0.00003 0.00008 0.00008 0.00016 2.68505 R15 2.08323 0.00001 -0.00009 0.00009 -0.00000 2.08323 R16 2.74956 -0.00013 -0.00012 -0.00024 -0.00036 2.74920 R17 2.06894 0.00000 0.00004 -0.00000 0.00004 2.06897 R18 2.06264 -0.00001 0.00008 -0.00006 0.00003 2.06267 R19 1.84401 -0.00005 0.00011 -0.00007 0.00004 1.84405 R20 1.83453 0.00000 0.00009 -0.00010 -0.00001 1.83451 R21 1.84737 0.00003 -0.00011 0.00010 -0.00000 1.84737 R22 1.84133 -0.00002 0.00006 -0.00012 -0.00006 1.84127 R23 1.83543 -0.00000 0.00003 -0.00004 -0.00001 1.83542 R24 3.02426 0.00006 0.00036 0.00009 0.00045 3.02472 R25 2.78866 -0.00008 0.00003 -0.00010 -0.00007 2.78859 R26 3.05985 0.00003 -0.00013 0.00010 -0.00003 3.05982 R27 3.05935 -0.00003 -0.00017 0.00001 -0.00016 3.05918 R28 1.83509 -0.00005 0.00007 -0.00009 -0.00002 1.83507 R29 1.83514 -0.00005 0.00006 -0.00008 -0.00002 1.83512 A1 1.95076 -0.00001 0.00012 -0.00006 0.00005 1.95081 A2 2.18025 0.00002 -0.00020 0.00014 -0.00007 2.18018 A3 2.15144 -0.00001 0.00010 -0.00007 0.00002 2.15146 A4 1.92237 -0.00001 -0.00013 0.00003 -0.00010 1.92227 A5 1.96924 -0.00002 -0.00015 0.00014 -0.00001 1.96923 A6 1.84740 0.00001 0.00015 -0.00004 0.00011 1.84751 A7 1.88410 0.00003 0.00016 -0.00018 -0.00002 1.88408 A8 1.90495 -0.00000 -0.00018 0.00029 0.00012 1.90506 A9 1.93532 -0.00001 0.00012 -0.00021 -0.00009 1.93523 A10 1.98701 0.00002 -0.00012 0.00008 -0.00003 1.98698 A11 1.89425 -0.00001 -0.00002 -0.00005 -0.00007 1.89418 A12 1.88770 0.00000 0.00034 -0.00024 0.00010 1.88781 A13 1.90707 -0.00001 0.00003 0.00013 0.00015 1.90722 A14 1.89111 -0.00001 -0.00021 0.00011 -0.00010 1.89100 A15 1.89481 0.00001 -0.00002 -0.00004 -0.00006 1.89474 A16 1.92501 0.00001 0.00016 -0.00005 0.00011 1.92513 A17 1.94102 0.00001 0.00002 0.00002 0.00005 1.94107 A18 1.91504 -0.00002 -0.00022 0.00009 -0.00013 1.91492 A19 1.93142 -0.00002 0.00011 -0.00019 -0.00008 1.93134 A20 1.88091 0.00001 -0.00020 0.00023 0.00003 1.88094 A21 1.86859 0.00001 0.00011 -0.00010 0.00001 1.86861 A22 1.94160 0.00000 -0.00001 0.00011 0.00010 1.94169 A23 1.86842 0.00003 -0.00019 0.00022 0.00002 1.86844 A24 1.89864 -0.00001 0.00024 -0.00019 0.00005 1.89869 A25 1.93002 -0.00003 0.00009 -0.00018 -0.00010 1.92993 A26 1.89279 0.00001 -0.00000 0.00001 0.00001 1.89279 A27 1.93247 -0.00000 -0.00012 0.00004 -0.00008 1.93239 A28 1.84761 0.00001 0.00008 0.00000 0.00008 1.84769 A29 1.93302 -0.00001 0.00017 -0.00024 -0.00007 1.93295 A30 1.94661 0.00001 -0.00022 0.00019 -0.00003 1.94658 A31 1.89756 0.00000 0.00012 -0.00001 0.00011 1.89767 A32 1.91636 -0.00000 0.00008 0.00006 0.00014 1.91650 A33 1.92080 0.00000 -0.00021 0.00001 -0.00020 1.92061 A34 1.86572 0.00000 0.00011 -0.00012 -0.00000 1.86572 A35 1.88769 0.00001 -0.00003 0.00006 0.00003 1.88772 A36 1.82512 -0.00002 0.00010 -0.00017 -0.00007 1.82505 A37 1.82783 0.00003 0.00020 -0.00008 0.00011 1.82794 A38 1.86278 0.00000 -0.00003 -0.00000 -0.00004 1.86274 A39 2.13205 0.00001 -0.00003 0.00009 0.00006 2.13211 A40 1.99270 -0.00011 -0.00117 -0.00011 -0.00128 1.99142 A41 1.81285 0.00007 0.00082 -0.00003 0.00080 1.81365 A42 1.81144 0.00007 0.00087 0.00004 0.00092 1.81235 A43 2.01728 0.00007 0.00049 0.00035 0.00083 2.01811 A44 2.01866 0.00007 0.00045 0.00033 0.00077 2.01943 A45 1.78239 -0.00017 -0.00138 -0.00068 -0.00207 1.78032 A46 1.90603 0.00007 0.00000 0.00031 0.00031 1.90635 A47 1.90670 0.00007 -0.00001 0.00031 0.00030 1.90701 D1 -2.29177 -0.00000 0.00055 0.00001 0.00056 -2.29121 D2 -0.18509 0.00001 0.00057 -0.00011 0.00046 -0.18464 D3 1.93442 -0.00000 0.00073 -0.00032 0.00041 1.93483 D4 0.89005 -0.00001 0.00038 0.00002 0.00040 0.89045 D5 2.99673 0.00001 0.00040 -0.00010 0.00030 2.99703 D6 -1.16694 -0.00001 0.00056 -0.00031 0.00025 -1.16669 D7 -3.10360 -0.00001 -0.00035 -0.00035 -0.00070 -3.10430 D8 -0.00146 -0.00001 -0.00020 -0.00035 -0.00055 -0.00201 D9 -2.72145 -0.00000 -0.00082 0.00074 -0.00008 -2.72153 D10 1.43389 0.00000 -0.00077 0.00056 -0.00021 1.43368 D11 -0.61864 -0.00000 -0.00093 0.00076 -0.00016 -0.61880 D12 1.40469 0.00001 -0.00066 0.00067 0.00001 1.40469 D13 -0.72316 0.00001 -0.00061 0.00049 -0.00012 -0.72329 D14 -2.77570 0.00001 -0.00077 0.00070 -0.00007 -2.77577 D15 -0.70032 0.00000 -0.00080 0.00087 0.00006 -0.70026 D16 -2.82817 0.00001 -0.00075 0.00068 -0.00007 -2.82824 D17 1.40248 0.00001 -0.00091 0.00089 -0.00001 1.40246 D18 0.45768 -0.00001 0.00093 -0.00089 0.00004 0.45772 D19 2.58607 -0.00001 0.00079 -0.00090 -0.00011 2.58596 D20 -1.61123 0.00000 0.00075 -0.00078 -0.00003 -1.61126 D21 2.79145 0.00001 -0.00033 0.00005 -0.00028 2.79117 D22 -1.34206 -0.00000 -0.00006 -0.00021 -0.00027 -1.34233 D23 0.72201 0.00000 -0.00004 -0.00026 -0.00030 0.72171 D24 -1.37099 0.00000 -0.00041 0.00014 -0.00027 -1.37126 D25 0.77869 -0.00001 -0.00014 -0.00012 -0.00026 0.77843 D26 2.84276 -0.00001 -0.00012 -0.00017 -0.00029 2.84247 D27 0.69056 -0.00000 -0.00053 0.00022 -0.00032 0.69024 D28 2.84024 -0.00001 -0.00027 -0.00004 -0.00031 2.83993 D29 -1.37888 -0.00001 -0.00025 -0.00009 -0.00034 -1.37922 D30 0.44739 0.00000 0.00094 0.00012 0.00106 0.44845 D31 -1.72856 -0.00000 0.00108 -0.00004 0.00104 -1.72752 D32 2.49539 0.00001 0.00133 -0.00022 0.00111 2.49650 D33 3.06397 0.00001 0.00005 -0.00025 -0.00020 3.06377 D34 -1.10883 -0.00000 0.00003 -0.00027 -0.00025 -1.10908 D35 0.98009 0.00001 -0.00009 -0.00021 -0.00030 0.97979 D36 0.90870 0.00000 -0.00017 -0.00012 -0.00028 0.90841 D37 3.01908 -0.00001 -0.00019 -0.00014 -0.00033 3.01875 D38 -1.17518 -0.00000 -0.00031 -0.00008 -0.00038 -1.17556 D39 -1.12902 0.00000 -0.00024 -0.00003 -0.00027 -1.12929 D40 0.98136 -0.00001 -0.00027 -0.00005 -0.00032 0.98105 D41 3.07029 -0.00000 -0.00039 0.00002 -0.00037 3.06992 D42 -0.74267 -0.00002 -0.00050 -0.00006 -0.00057 -0.74324 D43 1.40333 -0.00001 -0.00021 -0.00024 -0.00045 1.40289 D44 -2.83454 -0.00001 -0.00032 -0.00013 -0.00045 -2.83499 D45 3.09319 0.00001 0.00013 -0.00035 -0.00022 3.09296 D46 1.03932 0.00001 -0.00015 -0.00021 -0.00036 1.03896 D47 -1.10636 0.00001 0.00015 -0.00018 -0.00003 -1.10639 D48 1.01936 -0.00001 0.00032 -0.00057 -0.00025 1.01911 D49 -1.03451 -0.00001 0.00005 -0.00043 -0.00039 -1.03490 D50 3.10300 -0.00001 0.00034 -0.00040 -0.00006 3.10294 D51 -1.10264 -0.00000 0.00042 -0.00051 -0.00010 -1.10274 D52 3.12668 -0.00000 0.00014 -0.00038 -0.00023 3.12644 D53 0.98100 0.00000 0.00044 -0.00034 0.00010 0.98110 D54 -3.07854 -0.00001 -0.00047 -0.00056 -0.00103 -3.07957 D55 -0.96083 -0.00000 -0.00055 -0.00040 -0.00096 -0.96179 D56 1.13758 -0.00001 -0.00058 -0.00048 -0.00106 1.13652 D57 -3.13151 -0.00000 -0.00017 -0.00043 -0.00059 -3.13210 D58 -1.05406 -0.00002 0.00014 -0.00071 -0.00058 -1.05464 D59 1.04823 -0.00002 0.00001 -0.00068 -0.00067 1.04756 D60 3.11073 0.00005 0.00015 0.00113 0.00128 3.11201 D61 0.89852 -0.00002 -0.00034 0.00078 0.00045 0.89897 D62 -0.95954 0.00011 0.00062 0.00151 0.00212 -0.95742 D63 2.14383 -0.00001 -0.01187 0.00057 -0.01129 2.13254 D64 -0.05287 0.00003 -0.01130 0.00050 -0.01080 -0.06367 D65 -2.25955 0.00003 -0.01111 0.00038 -0.01074 -2.27029 D66 -2.13238 0.00006 0.01216 0.00071 0.01286 -2.11952 D67 0.06413 0.00002 0.01161 0.00081 0.01242 0.07655 D68 2.26992 0.00002 0.01144 0.00094 0.01239 2.28231 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014249 0.001800 NO RMS Displacement 0.002082 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530116 0.000000 3 C 2.522959 1.547231 0.000000 4 C 3.880902 2.592384 1.546542 0.000000 5 C 4.937496 3.904039 2.531708 1.538423 0.000000 6 C 6.290237 5.102393 3.889005 2.526708 1.522884 7 O 1.359497 2.394308 3.565636 4.917491 6.082494 8 O 1.206101 2.430741 2.976665 4.296959 5.066822 9 O 2.459007 1.420769 2.401549 3.163740 4.599122 10 O 3.122639 2.415174 1.426885 2.425852 3.104022 11 O 4.629970 3.179605 2.446743 1.417206 2.431773 12 O 4.844431 4.137692 2.898664 2.380701 1.420867 13 O 7.276383 6.254214 4.907009 3.763478 2.376333 14 P 8.818833 7.732443 6.443717 5.184757 3.920075 15 O 9.764640 8.815209 7.447380 6.344427 4.932840 16 O 8.998487 7.852501 6.780181 5.390174 4.400992 17 O 9.272790 8.041019 6.789710 5.455017 4.420346 18 H 2.114881 1.100601 2.173155 2.692860 4.031704 19 H 2.557787 2.154490 1.092656 2.156266 2.593580 20 H 3.999948 2.708750 2.177061 1.096893 2.144746 21 H 5.155978 4.240109 2.722354 2.162031 1.102398 22 H 6.427786 5.207229 4.227129 2.776344 2.167791 23 H 6.676531 5.372389 4.210843 2.817515 2.175015 24 H 1.889890 3.229517 4.285271 5.700885 6.757619 25 H 2.423646 1.954654 3.188268 4.097759 5.517625 26 H 3.057557 2.287058 1.921813 2.867817 3.840382 27 H 4.605726 3.284851 2.432089 1.913166 2.716767 28 H 5.731339 5.086162 3.784153 3.223135 1.938197 29 H 9.646048 8.574281 7.509055 6.177041 5.132372 30 H 10.019860 8.825157 7.515159 6.255763 5.151130 6 7 8 9 10 6 C 0.000000 7 O 7.405352 0.000000 8 O 6.472004 2.258741 0.000000 9 O 5.627752 2.596894 3.596964 0.000000 10 O 4.413028 3.788612 3.697799 2.619550 0.000000 11 O 2.857955 5.390202 5.306213 3.105824 2.725554 12 O 2.420543 6.135943 4.639324 5.176220 3.757586 13 O 1.454812 8.452770 7.280596 6.890393 5.314632 14 P 2.675341 9.989039 8.833943 8.294625 6.834095 15 O 3.938740 10.972522 9.646570 9.469900 7.771708 16 O 3.036310 10.191703 9.020197 8.449696 7.435963 17 O 3.064130 10.315123 9.482208 8.334156 6.965654 18 H 5.048861 3.019811 2.762551 2.084365 3.341471 19 H 4.072969 3.790603 2.533173 3.306726 2.054861 20 H 2.778488 5.084851 4.355426 3.415215 3.352496 21 H 2.144067 6.203746 5.305230 4.797548 2.768592 22 H 1.094853 7.572154 6.590953 5.792792 5.014765 23 H 1.091518 7.663516 7.024891 5.626007 4.486425 24 H 8.136858 0.975829 2.305988 3.569566 4.491068 25 H 6.584402 2.059721 3.628349 0.970783 3.324910 26 H 5.022430 3.409948 3.900452 1.965878 0.977585 27 H 3.338693 5.246486 5.327143 3.036884 2.168311 28 H 2.525617 7.022348 5.440644 6.099410 4.470113 29 H 3.874932 10.881437 9.573316 9.258028 8.217085 30 H 3.903216 11.046801 10.211772 9.093928 7.568744 11 12 13 14 15 11 O 0.000000 12 O 3.634106 0.000000 13 O 4.214044 2.762734 0.000000 14 P 5.427006 4.269850 1.600611 0.000000 15 O 6.711112 5.027294 2.582333 1.475659 0.000000 16 O 5.660432 4.606155 2.535781 1.619187 2.620374 17 O 5.270435 5.196087 2.534229 1.618850 2.621170 18 H 3.373299 4.124270 6.250437 7.644560 8.776389 19 H 3.348679 2.421019 4.843403 6.424868 7.268977 20 H 2.030748 2.569367 4.057227 5.350954 6.562060 21 H 2.740510 2.083839 2.623329 4.156196 5.007115 22 H 3.177620 2.689934 2.082795 2.931075 4.256047 23 H 2.582066 3.371928 2.093818 2.943582 4.287689 24 H 6.281094 6.659710 9.102468 10.662438 11.572999 25 H 4.068157 5.995211 7.834077 9.252869 10.414495 26 H 2.813474 4.581604 6.056977 7.523771 8.546734 27 H 0.974359 3.963373 4.530023 5.793535 6.983825 28 H 4.343399 0.971263 2.314642 3.732731 4.269645 29 H 6.556607 5.124847 3.189434 2.144826 2.611158 30 H 6.046011 5.902317 3.183437 2.144996 2.613484 16 17 18 19 20 16 O 0.000000 17 O 2.516508 0.000000 18 H 7.539791 8.032021 0.000000 19 H 6.797261 7.006934 2.618166 0.000000 20 H 5.227851 5.740169 2.348155 2.616106 0.000000 21 H 4.981065 4.497392 4.622714 2.779786 3.052870 22 H 2.669727 3.452353 4.919410 4.404651 2.580029 23 H 3.403368 2.713771 5.405155 4.621386 3.212758 24 H 10.885063 11.074600 3.777491 4.308840 5.853449 25 H 9.386675 9.304662 2.541803 3.953707 4.277313 26 H 8.046417 7.517494 3.281738 2.759904 3.679017 27 H 6.257067 5.548623 3.767884 3.364634 2.796297 28 H 4.232673 4.847331 5.094392 3.254619 3.446356 29 H 0.971078 3.224314 8.218433 7.424248 5.958929 30 H 3.228786 0.971104 8.882407 7.703100 6.621363 21 22 23 24 25 21 H 0.000000 22 H 3.064131 0.000000 23 H 2.471252 1.791437 0.000000 24 H 6.850339 8.308033 8.463529 0.000000 25 H 5.693890 6.722194 6.596614 3.012643 0.000000 26 H 3.591747 5.546934 4.959107 4.208453 2.597513 27 H 2.629520 3.890611 2.971333 6.121564 3.962634 28 H 2.343304 2.884314 3.524187 7.504212 6.927232 29 H 5.714134 3.473354 4.337789 11.531973 10.181039 30 H 5.072328 4.381879 3.533243 11.791290 10.061546 26 27 28 29 30 26 H 0.000000 27 H 2.206507 0.000000 28 H 5.348516 4.620469 0.000000 29 H 8.868878 7.158234 4.644583 0.000000 30 H 8.138645 6.218165 5.463651 3.762215 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548049 -0.805439 0.185588 2 6 0 -3.453771 0.189038 0.579067 3 6 0 -2.193601 -0.033933 -0.290518 4 6 0 -0.884636 0.462646 0.366608 5 6 0 0.331488 -0.216836 -0.286150 6 6 0 1.637047 0.336803 0.268986 7 8 0 -5.744491 -0.188985 -0.006093 8 8 0 -4.396422 -1.998524 0.094832 9 8 0 -3.857808 1.542472 0.425582 10 8 0 -2.378460 0.635680 -1.536891 11 8 0 -0.772830 1.873078 0.285042 12 8 0 0.225066 -1.608151 -0.018231 13 8 0 2.697027 -0.426197 -0.371915 14 15 0 4.244408 -0.167600 -0.054589 15 8 0 5.165754 -1.068035 -0.774245 16 8 0 4.325871 -0.228017 1.561418 17 8 0 4.439856 1.413370 -0.342700 18 1 0 -3.211040 -0.031141 1.629746 19 1 0 -2.097259 -1.105316 -0.482229 20 1 0 -0.882759 0.200688 1.431760 21 1 0 0.304923 -0.025533 -1.371497 22 1 0 1.695922 0.180046 1.350958 23 1 0 1.752938 1.397239 0.037780 24 1 0 -6.392468 -0.887076 -0.218314 25 1 0 -4.824375 1.580795 0.507438 26 1 0 -3.011142 1.354057 -1.338599 27 1 0 -1.060072 2.092508 -0.619788 28 1 0 1.023172 -2.024841 -0.382578 29 1 0 4.957139 -0.917533 1.824212 30 1 0 5.119527 1.532891 -1.025931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215886 0.1384009 0.1320820 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4659676085 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.09934448 A.U. after 8 cycles Convg = 0.5695D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122290 RMS 0.000026377 Step number 23 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 2.93D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00143 0.00287 0.00316 0.00432 Eigenvalues --- 0.00458 0.00875 0.01175 0.01357 0.02017 Eigenvalues --- 0.02387 0.03710 0.03894 0.04267 0.04388 Eigenvalues --- 0.04586 0.04691 0.04921 0.05055 0.05369 Eigenvalues --- 0.05433 0.05596 0.05766 0.06027 0.06555 Eigenvalues --- 0.07256 0.07321 0.07568 0.08503 0.11585 Eigenvalues --- 0.12985 0.13640 0.14295 0.14732 0.15664 Eigenvalues --- 0.15978 0.16014 0.16130 0.16356 0.16787 Eigenvalues --- 0.17011 0.17392 0.17842 0.19151 0.19833 Eigenvalues --- 0.20165 0.21124 0.21149 0.21683 0.21803 Eigenvalues --- 0.22563 0.23379 0.23923 0.25546 0.26968 Eigenvalues --- 0.28113 0.28532 0.30666 0.34106 0.34222 Eigenvalues --- 0.34251 0.34391 0.34422 0.34534 0.36112 Eigenvalues --- 0.38898 0.41376 0.41729 0.42490 0.42758 Eigenvalues --- 0.49824 0.51306 0.51421 0.51490 0.52135 Eigenvalues --- 0.55000 0.74149 0.77201 0.77493 0.84353 Eigenvalues --- 0.93206 0.97030 0.98970 1.028781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.44119 -1.49016 -0.19730 0.26312 0.01965 DIIS coeff's: -0.03399 -0.03268 0.04774 0.02774 -0.03816 DIIS coeff's: -0.00624 0.00495 -0.00924 0.01473 -0.00704 DIIS coeff's: -0.00495 0.00226 -0.00162 Cosine: 0.919 > 0.500 Length: 1.080 GDIIS step was calculated using 18 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00369821 RMS(Int)= 0.00004453 Iteration 2 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89150 -0.00008 0.00005 -0.00022 -0.00017 2.89133 R2 2.56908 -0.00003 -0.00004 -0.00001 -0.00006 2.56902 R3 2.27920 -0.00002 -0.00004 0.00003 -0.00001 2.27919 R4 2.92384 0.00006 0.00008 0.00006 0.00014 2.92399 R5 2.68487 0.00002 0.00004 -0.00000 0.00004 2.68491 R6 2.07983 -0.00000 0.00005 -0.00007 -0.00001 2.07982 R7 2.92254 -0.00002 0.00001 0.00005 0.00006 2.92260 R8 2.69642 -0.00001 -0.00014 0.00007 -0.00006 2.69636 R9 2.06482 0.00000 0.00003 -0.00002 0.00001 2.06483 R10 2.90720 0.00001 0.00002 -0.00004 -0.00003 2.90717 R11 2.67813 0.00002 0.00002 -0.00003 -0.00001 2.67812 R12 2.07283 -0.00000 0.00001 -0.00001 0.00000 2.07283 R13 2.87783 0.00002 0.00002 0.00005 0.00007 2.87791 R14 2.68505 -0.00002 0.00015 -0.00007 0.00008 2.68513 R15 2.08323 0.00001 -0.00000 0.00002 0.00002 2.08325 R16 2.74920 -0.00007 -0.00043 -0.00004 -0.00047 2.74872 R17 2.06897 -0.00000 0.00006 -0.00001 0.00005 2.06902 R18 2.06267 -0.00001 0.00002 -0.00001 0.00001 2.06268 R19 1.84405 -0.00007 -0.00004 -0.00004 -0.00009 1.84396 R20 1.83451 0.00001 0.00005 -0.00005 0.00000 1.83452 R21 1.84737 0.00004 0.00007 0.00000 0.00007 1.84744 R22 1.84127 0.00001 -0.00001 -0.00000 -0.00001 1.84126 R23 1.83542 -0.00000 -0.00000 -0.00001 -0.00002 1.83541 R24 3.02472 0.00004 0.00066 0.00007 0.00072 3.02544 R25 2.78859 -0.00007 -0.00008 -0.00006 -0.00014 2.78845 R26 3.05982 -0.00003 -0.00014 -0.00006 -0.00019 3.05963 R27 3.05918 -0.00004 -0.00028 -0.00003 -0.00031 3.05888 R28 1.83507 -0.00004 -0.00004 -0.00003 -0.00008 1.83499 R29 1.83512 -0.00004 -0.00004 -0.00003 -0.00007 1.83505 A1 1.95081 -0.00002 0.00018 -0.00017 0.00001 1.95082 A2 2.18018 0.00003 -0.00017 0.00013 -0.00005 2.18013 A3 2.15146 -0.00001 -0.00000 0.00004 0.00004 2.15150 A4 1.92227 0.00001 -0.00013 0.00005 -0.00008 1.92219 A5 1.96923 -0.00002 0.00008 -0.00004 0.00004 1.96927 A6 1.84751 0.00000 0.00013 -0.00010 0.00003 1.84754 A7 1.88408 0.00002 0.00000 0.00004 0.00004 1.88412 A8 1.90506 -0.00000 0.00004 0.00000 0.00004 1.90511 A9 1.93523 -0.00000 -0.00011 0.00004 -0.00008 1.93515 A10 1.98698 0.00001 0.00019 -0.00016 0.00003 1.98701 A11 1.89418 0.00000 -0.00008 0.00001 -0.00007 1.89412 A12 1.88781 -0.00001 0.00016 -0.00020 -0.00004 1.88777 A13 1.90722 -0.00002 -0.00001 0.00007 0.00006 1.90728 A14 1.89100 0.00000 -0.00020 0.00020 0.00000 1.89100 A15 1.89474 0.00001 -0.00007 0.00010 0.00002 1.89477 A16 1.92513 -0.00001 0.00010 -0.00009 0.00001 1.92514 A17 1.94107 0.00000 -0.00008 0.00014 0.00006 1.94113 A18 1.91492 -0.00000 -0.00018 0.00016 -0.00002 1.91490 A19 1.93134 0.00000 -0.00009 0.00001 -0.00008 1.93126 A20 1.88094 0.00001 -0.00002 0.00008 0.00007 1.88100 A21 1.86861 0.00000 0.00028 -0.00032 -0.00004 1.86857 A22 1.94169 0.00000 0.00007 0.00006 0.00013 1.94182 A23 1.86844 0.00002 0.00000 0.00009 0.00009 1.86854 A24 1.89869 -0.00002 0.00003 -0.00016 -0.00013 1.89856 A25 1.92993 -0.00002 -0.00008 -0.00004 -0.00012 1.92981 A26 1.89279 0.00001 0.00013 -0.00005 0.00008 1.89288 A27 1.93239 0.00000 -0.00016 0.00009 -0.00007 1.93232 A28 1.84769 0.00000 0.00007 0.00009 0.00016 1.84785 A29 1.93295 -0.00001 -0.00001 -0.00022 -0.00023 1.93272 A30 1.94658 0.00001 -0.00007 0.00012 0.00006 1.94664 A31 1.89767 0.00000 0.00020 -0.00004 0.00017 1.89784 A32 1.91650 -0.00001 0.00007 0.00007 0.00014 1.91664 A33 1.92061 -0.00000 -0.00025 -0.00003 -0.00028 1.92033 A34 1.86572 -0.00000 0.00006 -0.00007 -0.00001 1.86571 A35 1.88772 0.00001 0.00002 0.00004 0.00005 1.88777 A36 1.82505 -0.00001 -0.00003 -0.00003 -0.00006 1.82499 A37 1.82794 0.00002 0.00011 -0.00011 -0.00000 1.82794 A38 1.86274 -0.00000 -0.00010 -0.00001 -0.00011 1.86263 A39 2.13211 -0.00002 -0.00017 -0.00005 -0.00022 2.13189 A40 1.99142 -0.00009 -0.00203 -0.00019 -0.00222 1.98920 A41 1.81365 0.00005 0.00146 -0.00007 0.00139 1.81504 A42 1.81235 0.00006 0.00154 0.00007 0.00162 1.81397 A43 2.01811 0.00005 0.00114 0.00018 0.00133 2.01944 A44 2.01943 0.00005 0.00106 0.00019 0.00125 2.02069 A45 1.78032 -0.00012 -0.00316 -0.00021 -0.00337 1.77694 A46 1.90635 0.00004 0.00009 0.00016 0.00025 1.90660 A47 1.90701 0.00004 0.00008 0.00017 0.00025 1.90725 D1 -2.29121 -0.00001 0.00103 -0.00026 0.00076 -2.29045 D2 -0.18464 0.00001 0.00100 -0.00020 0.00079 -0.18385 D3 1.93483 -0.00001 0.00098 -0.00024 0.00074 1.93557 D4 0.89045 -0.00001 0.00108 -0.00029 0.00078 0.89124 D5 2.99703 0.00001 0.00105 -0.00023 0.00081 2.99784 D6 -1.16669 -0.00001 0.00103 -0.00027 0.00076 -1.16593 D7 -3.10430 0.00000 -0.00042 0.00011 -0.00032 -3.10462 D8 -0.00201 0.00000 -0.00048 0.00014 -0.00034 -0.00235 D9 -2.72153 -0.00001 -0.00049 0.00041 -0.00008 -2.72160 D10 1.43368 0.00001 -0.00054 0.00043 -0.00012 1.43356 D11 -0.61880 -0.00000 -0.00050 0.00042 -0.00008 -0.61889 D12 1.40469 0.00000 -0.00051 0.00040 -0.00011 1.40459 D13 -0.72329 0.00001 -0.00056 0.00042 -0.00014 -0.72343 D14 -2.77577 0.00001 -0.00052 0.00041 -0.00011 -2.77588 D15 -0.70026 -0.00000 -0.00039 0.00033 -0.00006 -0.70032 D16 -2.82824 0.00001 -0.00045 0.00034 -0.00010 -2.82834 D17 1.40246 0.00000 -0.00041 0.00034 -0.00007 1.40239 D18 0.45772 -0.00002 -0.00015 -0.00084 -0.00099 0.45673 D19 2.58596 -0.00001 -0.00026 -0.00077 -0.00103 2.58493 D20 -1.61126 -0.00000 -0.00027 -0.00072 -0.00100 -1.61226 D21 2.79117 -0.00000 -0.00090 0.00032 -0.00058 2.79059 D22 -1.34233 -0.00000 -0.00100 0.00037 -0.00063 -1.34296 D23 0.72171 -0.00000 -0.00083 0.00017 -0.00066 0.72105 D24 -1.37126 -0.00000 -0.00088 0.00027 -0.00061 -1.37187 D25 0.77843 -0.00000 -0.00099 0.00032 -0.00066 0.77777 D26 2.84247 -0.00000 -0.00081 0.00012 -0.00069 2.84178 D27 0.69024 -0.00000 -0.00109 0.00054 -0.00055 0.68969 D28 2.83993 -0.00001 -0.00119 0.00059 -0.00060 2.83933 D29 -1.37922 -0.00000 -0.00102 0.00039 -0.00063 -1.37984 D30 0.44845 -0.00000 0.00086 -0.00024 0.00062 0.44907 D31 -1.72752 -0.00001 0.00068 -0.00009 0.00060 -1.72693 D32 2.49650 -0.00001 0.00097 -0.00042 0.00055 2.49705 D33 3.06377 0.00001 0.00040 0.00016 0.00056 3.06433 D34 -1.10908 -0.00000 0.00035 0.00021 0.00055 -1.10853 D35 0.97979 0.00000 0.00018 0.00028 0.00046 0.98025 D36 0.90841 0.00001 0.00050 0.00003 0.00053 0.90894 D37 3.01875 0.00000 0.00045 0.00008 0.00052 3.01928 D38 -1.17556 0.00000 0.00028 0.00015 0.00043 -1.17513 D39 -1.12929 0.00000 0.00023 0.00035 0.00058 -1.12871 D40 0.98105 -0.00000 0.00017 0.00040 0.00057 0.98162 D41 3.06992 -0.00000 0.00000 0.00048 0.00048 3.07040 D42 -0.74324 -0.00000 -0.00042 0.00012 -0.00030 -0.74354 D43 1.40289 -0.00001 -0.00042 0.00012 -0.00030 1.40259 D44 -2.83499 -0.00001 -0.00033 0.00004 -0.00028 -2.83527 D45 3.09296 0.00001 0.00022 0.00006 0.00028 3.09324 D46 1.03896 0.00001 -0.00006 0.00016 0.00010 1.03906 D47 -1.10639 0.00001 0.00032 0.00027 0.00058 -1.10580 D48 1.01911 -0.00001 0.00022 -0.00007 0.00015 1.01926 D49 -1.03490 -0.00001 -0.00005 0.00003 -0.00002 -1.03492 D50 3.10294 -0.00001 0.00032 0.00014 0.00046 3.10340 D51 -1.10274 -0.00000 0.00038 -0.00013 0.00025 -1.10249 D52 3.12644 -0.00000 0.00010 -0.00003 0.00008 3.12652 D53 0.98110 -0.00000 0.00048 0.00008 0.00056 0.98165 D54 -3.07957 -0.00001 -0.00114 -0.00002 -0.00115 -3.08073 D55 -0.96179 0.00000 -0.00109 0.00009 -0.00101 -0.96279 D56 1.13652 0.00000 -0.00109 0.00007 -0.00102 1.13550 D57 -3.13210 -0.00000 -0.00074 -0.00032 -0.00106 -3.13316 D58 -1.05464 -0.00001 -0.00061 -0.00054 -0.00115 -1.05579 D59 1.04756 -0.00002 -0.00074 -0.00056 -0.00130 1.04626 D60 3.11201 0.00004 0.00151 0.00083 0.00233 3.11434 D61 0.89897 -0.00001 0.00027 0.00077 0.00104 0.90001 D62 -0.95742 0.00009 0.00270 0.00100 0.00369 -0.95372 D63 2.13254 -0.00001 -0.02007 0.00049 -0.01957 2.11298 D64 -0.06367 0.00004 -0.01932 0.00067 -0.01865 -0.08232 D65 -2.27029 0.00003 -0.01899 0.00048 -0.01852 -2.28881 D66 -2.11952 0.00006 0.02210 0.00072 0.02282 -2.09670 D67 0.07655 0.00002 0.02137 0.00066 0.02202 0.09858 D68 2.28231 0.00002 0.02109 0.00085 0.02194 2.30425 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.023010 0.001800 NO RMS Displacement 0.003703 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530027 0.000000 3 C 2.522881 1.547307 0.000000 4 C 3.880886 2.592497 1.546572 0.000000 5 C 4.937294 3.904035 2.531731 1.538409 0.000000 6 C 6.290103 5.102511 3.889159 2.526840 1.522923 7 O 1.359467 2.394218 3.565269 4.917314 6.082125 8 O 1.206095 2.430625 2.976782 4.297011 5.066653 9 O 2.458982 1.420791 2.401667 3.163842 4.599341 10 O 3.122413 2.415150 1.426850 2.425897 3.104456 11 O 4.630258 3.180124 2.446815 1.417202 2.431693 12 O 4.843799 4.137333 2.898465 2.380807 1.420911 13 O 7.276071 6.254145 4.907014 3.763441 2.376314 14 P 8.818931 7.732686 6.444003 5.184945 3.920358 15 O 9.762804 8.813681 7.445565 6.342923 4.931096 16 O 9.001343 7.855549 6.783186 5.393211 4.403738 17 O 9.273273 8.041285 6.790576 5.455065 4.421378 18 H 2.114820 1.100593 2.173247 2.693044 4.031588 19 H 2.557705 2.154530 1.092660 2.156297 2.593414 20 H 3.999879 2.708601 2.177072 1.096895 2.144785 21 H 5.155977 4.240299 2.722474 2.161933 1.102409 22 H 6.427241 5.206967 4.226997 2.776372 2.167681 23 H 6.676601 5.372622 4.211107 2.817459 2.175093 24 H 1.889824 3.229380 4.284830 5.700643 6.757117 25 H 2.423477 1.954710 3.188173 4.097892 5.517730 26 H 3.057660 2.287090 1.921765 2.867560 3.840561 27 H 4.606276 3.285736 2.432282 1.913156 2.716532 28 H 5.730376 5.085632 3.783661 3.223190 1.938154 29 H 9.636564 8.566390 7.501272 6.170608 5.125073 30 H 10.007400 8.813130 7.502430 6.244142 5.139876 6 7 8 9 10 6 C 0.000000 7 O 7.405189 0.000000 8 O 6.471737 2.258732 0.000000 9 O 5.628211 2.596776 3.596962 0.000000 10 O 4.413719 3.787785 3.697980 2.619653 0.000000 11 O 2.858301 5.390343 5.306502 3.106411 2.725397 12 O 2.420514 6.135179 4.638658 5.176081 3.757718 13 O 1.454562 8.452349 7.280220 6.890652 5.315205 14 P 2.675301 9.988980 8.834071 8.295009 6.834738 15 O 3.937270 10.970352 9.644854 9.468415 7.769690 16 O 3.038604 10.194547 9.022882 8.452809 7.439083 17 O 3.064232 10.315509 9.482865 8.334583 6.967765 18 H 5.048787 3.020045 2.762184 2.084324 3.341477 19 H 4.072831 3.790224 2.533332 3.306827 2.054851 20 H 2.778414 5.084706 4.355435 3.414804 3.352428 21 H 2.144171 6.203454 5.305370 4.798006 2.769216 22 H 1.094878 7.571697 6.590160 5.792873 5.015143 23 H 1.091522 7.663563 7.024872 5.626610 4.487383 24 H 8.136533 0.975784 2.305970 3.569410 4.490127 25 H 6.584856 2.059435 3.628162 0.970786 3.324437 26 H 5.022848 3.409498 3.900936 1.965925 0.977622 27 H 3.338939 5.246858 5.327658 3.038171 2.168277 28 H 2.525897 7.021190 5.439603 6.099137 4.469810 29 H 3.869769 10.872602 9.562343 9.252102 8.210879 30 H 3.894268 11.033411 10.200031 9.081298 7.554414 11 12 13 14 15 11 O 0.000000 12 O 3.634181 0.000000 13 O 4.213980 2.762817 0.000000 14 P 5.426884 4.270662 1.600995 0.000000 15 O 6.709199 5.026422 2.580744 1.475587 0.000000 16 O 5.663224 4.609320 2.537384 1.619085 2.621316 17 O 5.270025 5.197371 2.536005 1.618687 2.621999 18 H 3.374050 4.123826 6.250165 7.644690 8.775221 19 H 3.348664 2.420594 4.843165 6.425080 7.267065 20 H 2.030716 2.569804 4.057175 5.351242 6.561382 21 H 2.740117 2.083841 2.623343 4.156273 5.004414 22 H 3.178179 2.689697 2.082716 2.931545 4.256019 23 H 2.582169 3.371962 2.093705 2.943007 4.285744 24 H 6.281129 6.658797 9.101871 10.662261 11.570648 25 H 4.068796 5.994938 7.834252 9.253249 10.412927 26 H 2.813022 4.581574 6.057300 7.524074 8.544536 27 H 0.974352 3.963167 4.529764 5.793122 6.981062 28 H 4.343409 0.971255 2.315116 3.734168 4.269168 29 H 6.553130 5.114735 3.183548 2.144879 2.613491 30 H 6.033215 5.893640 3.176377 2.144994 2.615926 16 17 18 19 20 16 O 0.000000 17 O 2.512864 0.000000 18 H 7.542792 8.031499 0.000000 19 H 6.800104 7.007949 2.618202 0.000000 20 H 5.231095 5.739228 2.348088 2.616371 0.000000 21 H 4.983305 4.499471 4.622775 2.779703 3.052853 22 H 2.672916 3.451373 4.918950 4.404224 2.579799 23 H 3.404655 2.713431 5.405098 4.621407 3.212203 24 H 10.887792 11.075009 3.777684 4.308368 5.853340 25 H 9.389950 9.305091 2.542171 3.953574 4.277193 26 H 8.049222 7.518954 3.281704 2.760008 3.678511 27 H 6.259462 5.548869 3.768900 3.364557 2.796298 28 H 4.236277 4.849535 5.093942 3.253772 3.446986 29 H 0.971036 3.227519 8.210190 7.414711 5.952065 30 H 3.233075 0.971066 8.871907 7.690870 6.611948 21 22 23 24 25 21 H 0.000000 22 H 3.064126 0.000000 23 H 2.471619 1.791287 0.000000 24 H 6.849882 8.307423 8.463437 0.000000 25 H 5.694088 6.722387 6.597232 3.012303 0.000000 26 H 3.592177 5.547018 4.959742 4.207975 2.597046 27 H 2.628907 3.891043 2.971667 6.121749 3.963729 28 H 2.342828 2.884743 3.524480 7.502826 6.926754 29 H 5.707573 3.468008 4.335625 11.522282 10.174958 30 H 5.058566 4.376993 3.522149 11.777757 10.048773 26 27 28 29 30 26 H 0.000000 27 H 2.206498 0.000000 28 H 5.348142 4.619962 0.000000 29 H 8.863098 7.154626 4.634702 0.000000 30 H 8.123893 6.203362 5.456353 3.777336 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547840 -0.805389 0.186046 2 6 0 -3.453706 0.189220 0.579250 3 6 0 -2.193603 -0.033799 -0.290556 4 6 0 -0.884532 0.463073 0.366207 5 6 0 0.331485 -0.217028 -0.286072 6 6 0 1.637251 0.336168 0.269123 7 8 0 -5.744147 -0.189008 -0.006501 8 8 0 -4.396209 -1.998535 0.096185 9 8 0 -3.857903 1.542621 0.425693 10 8 0 -2.378871 0.635494 -1.537001 11 8 0 -0.772424 1.873418 0.283621 12 8 0 0.224598 -1.608296 -0.017856 13 8 0 2.696965 -0.426978 -0.371474 14 15 0 4.244694 -0.167454 -0.054669 15 8 0 5.163754 -1.067496 -0.777585 16 8 0 4.329081 -0.227728 1.561091 17 8 0 4.440632 1.414169 -0.337914 18 1 0 -3.210824 -0.030756 1.629928 19 1 0 -2.097200 -1.105224 -0.482024 20 1 0 -0.882729 0.201929 1.431561 21 1 0 0.305075 -0.026019 -1.371486 22 1 0 1.695719 0.179466 1.351151 23 1 0 1.753449 1.396634 0.038185 24 1 0 -6.391984 -0.887149 -0.218776 25 1 0 -4.824544 1.580782 0.506769 26 1 0 -3.011204 1.354177 -1.338522 27 1 0 -1.059349 2.092224 -0.621454 28 1 0 1.022190 -2.025340 -0.382899 29 1 0 4.947826 -0.928677 1.823268 30 1 0 5.105031 1.534999 -1.035727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212560 0.1384016 0.1320805 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4545146282 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09934659 A.U. after 9 cycles Convg = 0.6031D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084222 RMS 0.000018981 Step number 24 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00142 0.00289 0.00312 0.00435 Eigenvalues --- 0.00456 0.00865 0.01163 0.01360 0.02022 Eigenvalues --- 0.02362 0.03655 0.03865 0.04191 0.04386 Eigenvalues --- 0.04570 0.04671 0.04917 0.05058 0.05364 Eigenvalues --- 0.05462 0.05605 0.05773 0.06027 0.06565 Eigenvalues --- 0.07274 0.07303 0.07553 0.08507 0.11591 Eigenvalues --- 0.13031 0.13603 0.14286 0.14714 0.15712 Eigenvalues --- 0.15988 0.16020 0.16119 0.16372 0.16781 Eigenvalues --- 0.17005 0.17380 0.17859 0.19063 0.19853 Eigenvalues --- 0.20165 0.20941 0.21180 0.21688 0.21752 Eigenvalues --- 0.22538 0.23379 0.23983 0.25522 0.26979 Eigenvalues --- 0.28159 0.28424 0.30847 0.34105 0.34223 Eigenvalues --- 0.34255 0.34397 0.34427 0.34547 0.36032 Eigenvalues --- 0.38031 0.41267 0.41772 0.42504 0.42972 Eigenvalues --- 0.49616 0.51312 0.51318 0.51570 0.52017 Eigenvalues --- 0.55385 0.71569 0.77201 0.77469 0.84658 Eigenvalues --- 0.93334 0.96494 0.99463 1.020631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.05469 -0.90511 -0.45411 0.21494 0.11297 DIIS coeff's: -0.00403 -0.02786 -0.00935 0.02144 0.01478 DIIS coeff's: -0.01042 -0.00327 -0.00300 -0.00168 Cosine: 0.935 > 0.500 Length: 1.598 GDIIS step was calculated using 14 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00372931 RMS(Int)= 0.00004624 Iteration 2 RMS(Cart)= 0.00004576 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89133 -0.00004 -0.00009 -0.00005 -0.00014 2.89119 R2 2.56902 -0.00001 -0.00001 0.00002 0.00001 2.56903 R3 2.27919 -0.00001 -0.00003 0.00002 -0.00001 2.27918 R4 2.92399 0.00003 0.00010 0.00004 0.00014 2.92413 R5 2.68491 0.00000 0.00005 -0.00004 0.00001 2.68492 R6 2.07982 -0.00000 0.00002 -0.00004 -0.00001 2.07981 R7 2.92260 -0.00002 0.00006 -0.00007 -0.00001 2.92258 R8 2.69636 0.00001 -0.00005 0.00004 -0.00001 2.69635 R9 2.06483 -0.00000 0.00003 -0.00004 -0.00001 2.06482 R10 2.90717 0.00001 0.00004 -0.00005 -0.00001 2.90716 R11 2.67812 0.00002 0.00003 -0.00003 -0.00000 2.67812 R12 2.07283 -0.00000 -0.00003 0.00003 0.00000 2.07283 R13 2.87791 0.00000 0.00005 -0.00001 0.00004 2.87794 R14 2.68513 -0.00003 0.00005 -0.00005 -0.00000 2.68513 R15 2.08325 0.00001 0.00002 0.00001 0.00003 2.08328 R16 2.74872 0.00001 -0.00039 0.00005 -0.00034 2.74838 R17 2.06902 0.00000 0.00005 0.00001 0.00006 2.06908 R18 2.06268 -0.00001 0.00001 -0.00001 0.00000 2.06268 R19 1.84396 -0.00002 -0.00004 -0.00002 -0.00005 1.84391 R20 1.83452 0.00000 0.00005 -0.00004 0.00001 1.83453 R21 1.84744 0.00002 0.00008 -0.00004 0.00004 1.84748 R22 1.84126 0.00002 0.00006 -0.00003 0.00002 1.84128 R23 1.83541 0.00000 -0.00000 -0.00001 -0.00001 1.83540 R24 3.02544 0.00005 0.00079 0.00008 0.00087 3.02631 R25 2.78845 -0.00003 -0.00013 -0.00002 -0.00014 2.78831 R26 3.05963 -0.00008 -0.00014 -0.00012 -0.00026 3.05936 R27 3.05888 -0.00002 -0.00024 -0.00003 -0.00027 3.05861 R28 1.83499 -0.00001 -0.00002 -0.00001 -0.00003 1.83496 R29 1.83505 -0.00001 -0.00002 -0.00001 -0.00003 1.83502 A1 1.95082 -0.00001 -0.00005 0.00003 -0.00002 1.95080 A2 2.18013 0.00003 0.00005 0.00005 0.00010 2.18023 A3 2.15150 -0.00002 0.00001 -0.00009 -0.00008 2.15142 A4 1.92219 0.00002 -0.00007 0.00014 0.00007 1.92227 A5 1.96927 -0.00001 0.00001 -0.00002 -0.00002 1.96925 A6 1.84754 -0.00000 0.00002 0.00005 0.00007 1.84761 A7 1.88412 0.00000 0.00004 0.00001 0.00005 1.88417 A8 1.90511 -0.00001 -0.00004 -0.00002 -0.00006 1.90505 A9 1.93515 0.00000 0.00004 -0.00017 -0.00012 1.93503 A10 1.98701 0.00001 0.00013 -0.00015 -0.00002 1.98699 A11 1.89412 0.00001 -0.00000 0.00002 0.00002 1.89413 A12 1.88777 -0.00000 0.00004 0.00001 0.00005 1.88782 A13 1.90728 -0.00002 -0.00017 0.00010 -0.00007 1.90721 A14 1.89100 0.00000 0.00001 0.00001 0.00002 1.89102 A15 1.89477 0.00000 -0.00000 0.00000 0.00000 1.89477 A16 1.92514 -0.00001 -0.00002 -0.00000 -0.00002 1.92511 A17 1.94113 -0.00001 -0.00008 -0.00004 -0.00012 1.94102 A18 1.91490 0.00000 0.00005 0.00001 0.00006 1.91496 A19 1.93126 0.00001 0.00001 -0.00006 -0.00005 1.93121 A20 1.88100 0.00000 0.00004 0.00008 0.00012 1.88112 A21 1.86857 0.00000 0.00001 0.00002 0.00002 1.86859 A22 1.94182 -0.00001 0.00010 -0.00006 0.00004 1.94186 A23 1.86854 0.00001 0.00012 -0.00005 0.00007 1.86861 A24 1.89856 -0.00001 -0.00013 0.00003 -0.00010 1.89846 A25 1.92981 -0.00001 -0.00008 -0.00001 -0.00009 1.92972 A26 1.89288 0.00001 0.00008 0.00001 0.00009 1.89296 A27 1.93232 -0.00000 -0.00009 0.00008 -0.00001 1.93231 A28 1.84785 -0.00000 0.00012 -0.00001 0.00011 1.84796 A29 1.93272 -0.00000 -0.00021 0.00002 -0.00018 1.93254 A30 1.94664 0.00001 0.00006 -0.00001 0.00005 1.94669 A31 1.89784 0.00000 0.00016 -0.00004 0.00013 1.89797 A32 1.91664 0.00000 0.00017 0.00002 0.00019 1.91683 A33 1.92033 0.00000 -0.00028 0.00001 -0.00027 1.92006 A34 1.86571 0.00001 -0.00001 0.00011 0.00009 1.86580 A35 1.88777 -0.00000 0.00001 -0.00008 -0.00007 1.88770 A36 1.82499 -0.00001 0.00001 -0.00012 -0.00012 1.82487 A37 1.82794 0.00001 -0.00003 0.00000 -0.00003 1.82791 A38 1.86263 0.00000 -0.00008 -0.00000 -0.00008 1.86255 A39 2.13189 -0.00003 -0.00030 -0.00006 -0.00037 2.13152 A40 1.98920 -0.00006 -0.00249 -0.00002 -0.00251 1.98669 A41 1.81504 0.00004 0.00152 -0.00001 0.00152 1.81656 A42 1.81397 0.00004 0.00172 0.00003 0.00176 1.81573 A43 2.01944 0.00003 0.00144 0.00009 0.00153 2.02097 A44 2.02069 0.00003 0.00137 0.00006 0.00143 2.02212 A45 1.77694 -0.00008 -0.00356 -0.00017 -0.00372 1.77322 A46 1.90660 0.00003 0.00029 0.00018 0.00046 1.90706 A47 1.90725 0.00002 0.00028 0.00015 0.00042 1.90768 D1 -2.29045 -0.00000 0.00033 -0.00029 0.00003 -2.29041 D2 -0.18385 0.00000 0.00033 -0.00019 0.00014 -0.18371 D3 1.93557 -0.00000 0.00040 -0.00037 0.00003 1.93559 D4 0.89124 -0.00001 0.00011 -0.00021 -0.00010 0.89113 D5 2.99784 -0.00000 0.00011 -0.00011 0.00000 2.99784 D6 -1.16593 -0.00001 0.00018 -0.00029 -0.00011 -1.16605 D7 -3.10462 0.00001 -0.00031 0.00019 -0.00012 -3.10474 D8 -0.00235 0.00001 -0.00010 0.00011 0.00002 -0.00233 D9 -2.72160 -0.00001 0.00002 0.00052 0.00054 -2.72106 D10 1.43356 0.00001 0.00016 0.00047 0.00063 1.43419 D11 -0.61889 -0.00000 0.00014 0.00045 0.00059 -0.61830 D12 1.40459 -0.00000 0.00004 0.00044 0.00048 1.40507 D13 -0.72343 0.00001 0.00017 0.00040 0.00057 -0.72286 D14 -2.77588 0.00000 0.00015 0.00038 0.00053 -2.77535 D15 -0.70032 -0.00000 -0.00001 0.00065 0.00063 -0.69969 D16 -2.82834 0.00001 0.00012 0.00061 0.00072 -2.82762 D17 1.40239 0.00000 0.00011 0.00058 0.00069 1.40308 D18 0.45673 -0.00001 -0.00051 -0.00064 -0.00115 0.45558 D19 2.58493 0.00000 -0.00057 -0.00046 -0.00103 2.58390 D20 -1.61226 -0.00001 -0.00057 -0.00058 -0.00115 -1.61340 D21 2.79059 0.00000 -0.00055 0.00042 -0.00013 2.79046 D22 -1.34296 0.00000 -0.00061 0.00032 -0.00029 -1.34325 D23 0.72105 -0.00000 -0.00061 0.00032 -0.00030 0.72076 D24 -1.37187 0.00000 -0.00059 0.00042 -0.00017 -1.37204 D25 0.77777 0.00000 -0.00065 0.00032 -0.00033 0.77744 D26 2.84178 0.00000 -0.00066 0.00032 -0.00034 2.84144 D27 0.68969 -0.00000 -0.00069 0.00049 -0.00020 0.68949 D28 2.83933 -0.00000 -0.00075 0.00039 -0.00036 2.83897 D29 -1.37984 -0.00000 -0.00075 0.00039 -0.00036 -1.38021 D30 0.44907 -0.00001 0.00033 -0.00055 -0.00022 0.44885 D31 -1.72693 -0.00001 0.00028 -0.00044 -0.00016 -1.72709 D32 2.49705 -0.00000 0.00037 -0.00052 -0.00015 2.49691 D33 3.06433 -0.00000 0.00027 -0.00010 0.00017 3.06449 D34 -1.10853 -0.00001 0.00030 -0.00018 0.00012 -1.10840 D35 0.98025 -0.00000 0.00020 -0.00010 0.00010 0.98035 D36 0.90894 0.00001 0.00038 -0.00001 0.00037 0.90931 D37 3.01928 0.00001 0.00041 -0.00009 0.00032 3.01960 D38 -1.17513 0.00001 0.00030 -0.00001 0.00030 -1.17484 D39 -1.12871 -0.00000 0.00035 -0.00005 0.00030 -1.12842 D40 0.98162 -0.00000 0.00038 -0.00013 0.00025 0.98187 D41 3.07040 -0.00000 0.00027 -0.00004 0.00023 3.07062 D42 -0.74354 0.00000 -0.00007 0.00016 0.00009 -0.74345 D43 1.40259 -0.00001 -0.00015 0.00009 -0.00006 1.40253 D44 -2.83527 0.00000 -0.00010 0.00017 0.00007 -2.83520 D45 3.09324 0.00000 -0.00012 -0.00017 -0.00029 3.09295 D46 1.03906 0.00001 -0.00028 -0.00013 -0.00041 1.03865 D47 -1.10580 0.00000 0.00018 -0.00015 0.00003 -1.10577 D48 1.01926 -0.00001 -0.00028 -0.00006 -0.00034 1.01892 D49 -1.03492 -0.00000 -0.00043 -0.00003 -0.00046 -1.03538 D50 3.10340 -0.00000 0.00003 -0.00005 -0.00002 3.10338 D51 -1.10249 -0.00000 -0.00017 -0.00016 -0.00033 -1.10281 D52 3.12652 -0.00000 -0.00032 -0.00012 -0.00045 3.12607 D53 0.98165 -0.00000 0.00014 -0.00014 -0.00000 0.98165 D54 -3.08073 0.00000 -0.00108 0.00035 -0.00073 -3.08146 D55 -0.96279 0.00000 -0.00093 0.00024 -0.00069 -0.96349 D56 1.13550 0.00000 -0.00095 0.00030 -0.00065 1.13485 D57 -3.13316 -0.00000 -0.00109 -0.00041 -0.00150 -3.13466 D58 -1.05579 -0.00001 -0.00118 -0.00041 -0.00159 -1.05738 D59 1.04626 -0.00001 -0.00132 -0.00041 -0.00172 1.04454 D60 3.11434 0.00003 0.00234 0.00056 0.00291 3.11725 D61 0.90001 -0.00000 0.00098 0.00047 0.00146 0.90147 D62 -0.95372 0.00006 0.00376 0.00065 0.00440 -0.94932 D63 2.11298 0.00001 -0.01966 0.00067 -0.01898 2.09399 D64 -0.08232 0.00004 -0.01856 0.00064 -0.01793 -0.10024 D65 -2.28881 0.00004 -0.01852 0.00065 -0.01787 -2.30668 D66 -2.09670 0.00005 0.02297 0.00070 0.02366 -2.07304 D67 0.09858 0.00002 0.02198 0.00074 0.02272 0.12130 D68 2.30425 0.00002 0.02198 0.00076 0.02273 2.32698 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024015 0.001800 NO RMS Displacement 0.003736 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529953 0.000000 3 C 2.522944 1.547381 0.000000 4 C 3.880783 2.592536 1.546564 0.000000 5 C 4.937137 3.904045 2.531699 1.538404 0.000000 6 C 6.289929 5.102564 3.889183 2.526888 1.522942 7 O 1.359473 2.394144 3.565309 4.917328 6.082064 8 O 1.206091 2.430616 2.976890 4.296835 5.066403 9 O 2.458911 1.420797 2.401777 3.164218 4.599655 10 O 3.122895 2.415224 1.426846 2.425826 3.104457 11 O 4.630297 3.180201 2.446708 1.417200 2.431647 12 O 4.843440 4.137312 2.898427 2.380861 1.420910 13 O 7.275760 6.254059 4.906958 3.763366 2.376282 14 P 8.819100 7.732940 6.444235 5.185081 3.920662 15 O 9.760914 8.812031 7.443526 6.341207 4.929169 16 O 9.004641 7.859026 6.786514 5.396441 4.406862 17 O 9.273502 8.041175 6.791080 5.454877 4.422223 18 H 2.114808 1.100587 2.173263 2.692803 4.031416 19 H 2.557675 2.154630 1.092654 2.156301 2.593320 20 H 3.999595 2.708569 2.177110 1.096896 2.144868 21 H 5.155975 4.240298 2.722402 2.161870 1.102426 22 H 6.426592 5.206619 4.226711 2.776101 2.167592 23 H 6.676664 5.372800 4.211242 2.817545 2.175146 24 H 1.889872 3.229321 4.284884 5.700624 6.757014 25 H 2.423085 1.954672 3.188018 4.098217 5.517874 26 H 3.058049 2.286987 1.921695 2.867510 3.840626 27 H 4.606390 3.285789 2.432082 1.913141 2.716439 28 H 5.729826 5.085485 3.783403 3.223210 1.938096 29 H 9.627973 8.559290 7.494181 6.164587 5.118481 30 H 9.993871 8.799846 7.488474 6.231483 5.127699 6 7 8 9 10 6 C 0.000000 7 O 7.405196 0.000000 8 O 6.471376 2.258687 0.000000 9 O 5.628732 2.596647 3.596928 0.000000 10 O 4.413794 3.788189 3.698606 2.619543 0.000000 11 O 2.858492 5.390554 5.306459 3.106917 2.725014 12 O 2.420452 6.134861 4.638160 5.176294 3.757723 13 O 1.454381 8.452207 7.279712 6.891020 5.315353 14 P 2.675284 9.989203 8.834236 8.295457 6.834813 15 O 3.935681 10.968358 9.643033 9.466803 7.766928 16 O 3.041211 10.197916 9.026089 8.456427 7.441972 17 O 3.064135 10.315879 9.483243 8.334679 6.968942 18 H 5.048519 3.020035 2.762292 2.084238 3.341409 19 H 4.072762 3.790091 2.533395 3.306858 2.054843 20 H 2.778422 5.084539 4.355078 3.415103 3.352362 21 H 2.144266 6.203497 5.305363 4.798193 2.769176 22 H 1.094911 7.571223 6.589326 5.793018 5.014916 23 H 1.091523 7.663854 7.024761 5.627297 4.487578 24 H 8.136462 0.975756 2.305980 3.569257 4.490623 25 H 6.585342 2.058835 3.627789 0.970789 3.323907 26 H 5.023036 3.409888 3.901431 1.965600 0.977643 27 H 3.339176 5.247148 5.327694 3.038626 2.167751 28 H 2.526042 7.020640 5.438904 6.099205 4.469460 29 H 3.865074 10.864677 9.552455 9.246919 8.204799 30 H 3.884480 11.019155 10.187268 9.067309 7.538152 11 12 13 14 15 11 O 0.000000 12 O 3.634210 0.000000 13 O 4.214038 2.762572 0.000000 14 P 5.426686 4.271426 1.601455 0.000000 15 O 6.707115 5.025283 2.578973 1.475512 0.000000 16 O 5.665934 4.612987 2.539140 1.618945 2.622386 17 O 5.269352 5.198432 2.537997 1.618546 2.622986 18 H 3.373759 4.123855 6.249768 7.644753 8.773949 19 H 3.348548 2.420502 4.842988 6.425468 7.265140 20 H 2.030733 2.570093 4.057017 5.351530 6.560521 21 H 2.739854 2.083845 2.623613 4.156488 5.001638 22 H 3.178127 2.689675 2.082678 2.932148 4.256113 23 H 2.582397 3.371941 2.093684 2.942280 4.283465 24 H 6.281304 6.658402 9.101650 10.662486 11.568614 25 H 4.069379 5.994925 7.834488 9.253670 10.411197 26 H 2.812772 4.581574 6.057552 7.524160 8.541908 27 H 0.974363 3.963046 4.529922 5.792881 6.978387 28 H 4.343392 0.971251 2.315083 3.735417 4.268299 29 H 6.549620 5.105664 3.178060 2.145061 2.616357 30 H 6.019266 5.884192 3.169164 2.145150 2.619031 16 17 18 19 20 16 O 0.000000 17 O 2.508839 0.000000 18 H 7.546150 8.030427 0.000000 19 H 6.803594 7.008833 2.618532 0.000000 20 H 5.234648 5.738198 2.347771 2.616570 0.000000 21 H 4.985947 4.501436 4.622611 2.779553 3.052883 22 H 2.676594 3.450153 4.918268 4.403956 2.579445 23 H 3.406060 2.712682 5.404824 4.621438 3.212130 24 H 10.891133 11.075540 3.777733 4.308245 5.853131 25 H 9.393713 9.305195 2.542471 3.953247 4.277627 26 H 8.052121 7.519875 3.281386 2.759924 3.678345 27 H 6.261976 5.549056 3.768626 3.364259 2.796296 28 H 4.240206 4.851429 5.093980 3.253385 3.447415 29 H 0.971020 3.230195 8.202696 7.406322 5.945672 30 H 3.237241 0.971052 8.860074 7.677729 6.601741 21 22 23 24 25 21 H 0.000000 22 H 3.064139 0.000000 23 H 2.471765 1.791144 0.000000 24 H 6.849930 8.306858 8.463671 0.000000 25 H 5.693985 6.722609 6.597937 3.011664 0.000000 26 H 3.592248 5.546813 4.960101 4.208450 2.596351 27 H 2.628561 3.891047 2.972092 6.122010 3.964106 28 H 2.342523 2.885293 3.524554 7.502168 6.926547 29 H 5.701774 3.463296 4.333546 11.513640 10.169612 30 H 5.043850 4.371429 3.509756 11.763547 10.034639 26 27 28 29 30 26 H 0.000000 27 H 2.206271 0.000000 28 H 5.347857 4.619661 0.000000 29 H 8.857678 7.151230 4.625784 0.000000 30 H 8.107549 6.187540 5.448336 3.792240 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547697 -0.805227 0.186733 2 6 0 -3.453665 0.189713 0.579093 3 6 0 -2.193541 -0.033706 -0.290711 4 6 0 -0.884411 0.463115 0.365955 5 6 0 0.331476 -0.217464 -0.286054 6 6 0 1.637391 0.335431 0.269146 7 8 0 -5.744076 -0.189066 -0.006119 8 8 0 -4.396050 -1.998417 0.097540 9 8 0 -3.858085 1.542967 0.424781 10 8 0 -2.378635 0.635429 -1.537261 11 8 0 -0.772060 1.873396 0.282644 12 8 0 0.224270 -1.608655 -0.017573 13 8 0 2.696873 -0.428274 -0.370759 14 15 0 4.244985 -0.167283 -0.054704 15 8 0 5.161598 -1.066966 -0.781014 16 8 0 4.332676 -0.226813 1.560768 17 8 0 4.441075 1.415031 -0.333137 18 1 0 -3.210576 -0.029451 1.629886 19 1 0 -2.097287 -1.105168 -0.482015 20 1 0 -0.882734 0.202499 1.431440 21 1 0 0.305112 -0.026664 -1.371523 22 1 0 1.695361 0.179201 1.351302 23 1 0 1.753980 1.395822 0.038064 24 1 0 -6.391909 -0.887308 -0.217943 25 1 0 -4.824814 1.580828 0.504989 26 1 0 -3.010996 1.354133 -1.338843 27 1 0 -1.058951 2.091760 -0.622560 28 1 0 1.021506 -2.025960 -0.383086 29 1 0 4.939333 -0.938314 1.822709 30 1 0 5.089177 1.537640 -1.045790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209572 0.1384022 0.1320792 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4444143619 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09934779 A.U. after 9 cycles Convg = 0.6162D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000125165 RMS 0.000014796 Step number 25 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 5.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00140 0.00285 0.00315 0.00436 Eigenvalues --- 0.00457 0.00860 0.01148 0.01363 0.02002 Eigenvalues --- 0.02307 0.03463 0.03861 0.04079 0.04385 Eigenvalues --- 0.04556 0.04657 0.04912 0.05061 0.05356 Eigenvalues --- 0.05483 0.05615 0.05786 0.06029 0.06561 Eigenvalues --- 0.07290 0.07309 0.07552 0.08502 0.11571 Eigenvalues --- 0.13297 0.13611 0.14277 0.14753 0.15769 Eigenvalues --- 0.15983 0.16018 0.16126 0.16412 0.16763 Eigenvalues --- 0.17008 0.17349 0.17891 0.19114 0.19866 Eigenvalues --- 0.20132 0.20918 0.21435 0.21641 0.22067 Eigenvalues --- 0.22511 0.23382 0.23882 0.25520 0.26922 Eigenvalues --- 0.27936 0.28392 0.30677 0.34110 0.34225 Eigenvalues --- 0.34255 0.34393 0.34410 0.34557 0.35862 Eigenvalues --- 0.37690 0.41122 0.41773 0.42490 0.42949 Eigenvalues --- 0.49022 0.51306 0.51339 0.51642 0.51958 Eigenvalues --- 0.56362 0.69924 0.77201 0.77471 0.83750 Eigenvalues --- 0.93374 0.96199 0.99478 1.021531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.25732 0.00936 -0.47752 0.09450 0.08929 DIIS coeff's: 0.02205 0.01055 -0.00880 -0.00282 0.00904 DIIS coeff's: 0.00800 -0.01054 -0.00043 Cosine: 0.947 > 0.500 Length: 1.329 GDIIS step was calculated using 13 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00164987 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89119 -0.00001 -0.00010 -0.00001 -0.00011 2.89108 R2 2.56903 -0.00000 0.00003 0.00000 0.00004 2.56907 R3 2.27918 -0.00000 -0.00002 0.00001 -0.00001 2.27918 R4 2.92413 0.00001 0.00005 0.00008 0.00013 2.92425 R5 2.68492 0.00001 -0.00002 0.00006 0.00004 2.68495 R6 2.07981 -0.00000 0.00002 -0.00003 -0.00001 2.07980 R7 2.92258 -0.00001 -0.00000 -0.00005 -0.00005 2.92253 R8 2.69635 0.00001 0.00004 -0.00003 0.00002 2.69636 R9 2.06482 0.00000 0.00000 -0.00000 0.00000 2.06482 R10 2.90716 0.00001 0.00002 0.00000 0.00003 2.90719 R11 2.67812 0.00002 0.00001 0.00004 0.00004 2.67816 R12 2.07283 -0.00000 -0.00000 -0.00000 -0.00001 2.07282 R13 2.87794 0.00000 0.00003 0.00001 0.00004 2.87798 R14 2.68513 -0.00001 -0.00003 0.00000 -0.00002 2.68511 R15 2.08328 -0.00000 0.00001 -0.00000 0.00001 2.08329 R16 2.74838 0.00005 -0.00010 0.00005 -0.00005 2.74834 R17 2.06908 -0.00000 0.00002 -0.00000 0.00002 2.06910 R18 2.06268 -0.00000 -0.00000 -0.00001 -0.00001 2.06267 R19 1.84391 -0.00000 -0.00006 0.00002 -0.00004 1.84387 R20 1.83453 0.00000 0.00002 -0.00001 0.00001 1.83454 R21 1.84748 0.00001 0.00003 -0.00001 0.00003 1.84751 R22 1.84128 0.00001 0.00003 -0.00002 0.00001 1.84129 R23 1.83540 0.00000 0.00000 0.00000 0.00000 1.83540 R24 3.02631 0.00003 0.00035 0.00006 0.00041 3.02672 R25 2.78831 0.00001 -0.00006 0.00001 -0.00005 2.78826 R26 3.05936 -0.00013 -0.00011 -0.00012 -0.00023 3.05913 R27 3.05861 -0.00002 -0.00008 -0.00003 -0.00012 3.05849 R28 1.83496 0.00001 -0.00002 0.00001 -0.00001 1.83495 R29 1.83502 0.00001 -0.00002 0.00000 -0.00001 1.83501 A1 1.95080 -0.00000 -0.00001 -0.00003 -0.00003 1.95077 A2 2.18023 0.00001 0.00004 0.00001 0.00005 2.18029 A3 2.15142 -0.00001 -0.00003 0.00001 -0.00002 2.15140 A4 1.92227 0.00001 0.00001 0.00003 0.00004 1.92231 A5 1.96925 -0.00000 0.00003 -0.00003 -0.00001 1.96925 A6 1.84761 -0.00000 -0.00000 -0.00002 -0.00002 1.84759 A7 1.88417 -0.00000 0.00003 0.00005 0.00008 1.88425 A8 1.90505 -0.00000 -0.00006 0.00000 -0.00005 1.90499 A9 1.93503 0.00000 -0.00002 -0.00003 -0.00005 1.93498 A10 1.98699 0.00000 0.00004 -0.00008 -0.00004 1.98695 A11 1.89413 0.00000 -0.00001 -0.00000 -0.00001 1.89412 A12 1.88782 -0.00000 -0.00002 0.00008 0.00006 1.88788 A13 1.90721 -0.00001 -0.00007 0.00000 -0.00007 1.90714 A14 1.89102 0.00000 0.00005 -0.00000 0.00004 1.89107 A15 1.89477 0.00000 0.00001 0.00001 0.00002 1.89478 A16 1.92511 0.00000 -0.00002 0.00006 0.00004 1.92516 A17 1.94102 -0.00001 -0.00005 0.00001 -0.00003 1.94098 A18 1.91496 0.00000 0.00006 -0.00008 -0.00002 1.91493 A19 1.93121 0.00001 -0.00001 0.00004 0.00003 1.93124 A20 1.88112 -0.00000 0.00004 -0.00004 0.00000 1.88112 A21 1.86859 0.00000 -0.00003 0.00000 -0.00002 1.86857 A22 1.94186 -0.00000 0.00001 -0.00001 0.00000 1.94187 A23 1.86861 0.00001 0.00006 0.00002 0.00007 1.86868 A24 1.89846 -0.00000 -0.00007 -0.00000 -0.00007 1.89839 A25 1.92972 0.00000 -0.00003 0.00003 -0.00000 1.92972 A26 1.89296 0.00000 0.00004 -0.00003 0.00001 1.89298 A27 1.93231 -0.00000 -0.00000 -0.00001 -0.00001 1.93230 A28 1.84796 -0.00000 0.00004 -0.00001 0.00004 1.84800 A29 1.93254 0.00000 -0.00010 0.00003 -0.00006 1.93248 A30 1.94669 0.00000 0.00002 0.00002 0.00004 1.94673 A31 1.89797 -0.00000 0.00006 -0.00003 0.00003 1.89799 A32 1.91683 -0.00000 0.00006 -0.00001 0.00005 1.91688 A33 1.92006 0.00000 -0.00008 -0.00001 -0.00009 1.91997 A34 1.86580 -0.00000 0.00003 -0.00001 0.00001 1.86581 A35 1.88770 0.00001 -0.00002 0.00006 0.00003 1.88773 A36 1.82487 0.00000 -0.00002 -0.00001 -0.00003 1.82484 A37 1.82791 0.00000 -0.00005 0.00007 0.00002 1.82792 A38 1.86255 0.00001 -0.00003 0.00003 0.00000 1.86255 A39 2.13152 -0.00002 -0.00026 -0.00000 -0.00026 2.13126 A40 1.98669 0.00001 -0.00088 0.00005 -0.00083 1.98586 A41 1.81656 -0.00001 0.00053 -0.00006 0.00048 1.81704 A42 1.81573 -0.00000 0.00060 0.00000 0.00061 1.81634 A43 2.02097 -0.00000 0.00050 0.00002 0.00052 2.02149 A44 2.02212 -0.00001 0.00047 -0.00001 0.00046 2.02257 A45 1.77322 0.00002 -0.00122 -0.00002 -0.00124 1.77198 A46 1.90706 0.00000 0.00006 0.00011 0.00018 1.90724 A47 1.90768 -0.00000 0.00005 0.00008 0.00013 1.90781 D1 -2.29041 -0.00000 -0.00008 -0.00007 -0.00015 -2.29056 D2 -0.18371 -0.00000 -0.00001 -0.00001 -0.00001 -0.18372 D3 1.93559 -0.00000 -0.00002 -0.00008 -0.00010 1.93550 D4 0.89113 -0.00000 -0.00015 -0.00004 -0.00019 0.89094 D5 2.99784 -0.00000 -0.00008 0.00003 -0.00006 2.99778 D6 -1.16605 -0.00000 -0.00009 -0.00005 -0.00014 -1.16618 D7 -3.10474 0.00001 0.00006 0.00007 0.00013 -3.10461 D8 -0.00233 0.00001 0.00014 0.00004 0.00017 -0.00216 D9 -2.72106 -0.00000 0.00015 0.00050 0.00066 -2.72041 D10 1.43419 0.00001 0.00022 0.00055 0.00078 1.43497 D11 -0.61830 0.00000 0.00023 0.00050 0.00073 -0.61757 D12 1.40507 -0.00000 0.00009 0.00049 0.00058 1.40565 D13 -0.72286 0.00001 0.00016 0.00054 0.00070 -0.72216 D14 -2.77535 0.00000 0.00016 0.00049 0.00066 -2.77470 D15 -0.69969 -0.00000 0.00013 0.00050 0.00063 -0.69906 D16 -2.82762 0.00000 0.00020 0.00055 0.00075 -2.82687 D17 1.40308 0.00000 0.00020 0.00050 0.00070 1.40378 D18 0.45558 -0.00001 -0.00048 -0.00045 -0.00093 0.45465 D19 2.58390 0.00000 -0.00042 -0.00040 -0.00082 2.58307 D20 -1.61340 -0.00000 -0.00048 -0.00038 -0.00087 -1.61427 D21 2.79046 -0.00000 0.00010 0.00055 0.00066 2.79112 D22 -1.34325 0.00001 0.00005 0.00065 0.00070 -1.34254 D23 0.72076 0.00000 0.00003 0.00062 0.00064 0.72140 D24 -1.37204 -0.00000 0.00007 0.00050 0.00056 -1.37148 D25 0.77744 0.00000 0.00001 0.00060 0.00061 0.77805 D26 2.84144 0.00000 -0.00001 0.00056 0.00055 2.84199 D27 0.68949 -0.00000 0.00006 0.00051 0.00057 0.69006 D28 2.83897 0.00000 0.00001 0.00061 0.00062 2.83959 D29 -1.38021 -0.00000 -0.00001 0.00057 0.00056 -1.37965 D30 0.44885 -0.00001 -0.00007 -0.00048 -0.00056 0.44830 D31 -1.72709 -0.00001 -0.00007 -0.00038 -0.00046 -1.72755 D32 2.49691 -0.00001 -0.00009 -0.00039 -0.00048 2.49642 D33 3.06449 -0.00000 0.00010 0.00009 0.00019 3.06468 D34 -1.10840 0.00000 0.00010 0.00013 0.00023 -1.10817 D35 0.98035 0.00000 0.00009 0.00013 0.00022 0.98056 D36 0.90931 -0.00000 0.00017 0.00000 0.00018 0.90949 D37 3.01960 0.00000 0.00018 0.00005 0.00022 3.01982 D38 -1.17484 0.00000 0.00016 0.00004 0.00021 -1.17463 D39 -1.12842 -0.00000 0.00018 0.00000 0.00019 -1.12823 D40 0.98187 0.00000 0.00019 0.00004 0.00023 0.98210 D41 3.07062 0.00000 0.00017 0.00004 0.00021 3.07084 D42 -0.74345 -0.00000 -0.00008 -0.00014 -0.00022 -0.74366 D43 1.40253 0.00000 -0.00014 -0.00003 -0.00016 1.40237 D44 -2.83520 0.00000 -0.00010 -0.00005 -0.00016 -2.83536 D45 3.09295 0.00000 -0.00004 -0.00004 -0.00009 3.09286 D46 1.03865 0.00000 -0.00009 -0.00002 -0.00011 1.03854 D47 -1.10577 0.00000 0.00007 -0.00005 0.00002 -1.10575 D48 1.01892 -0.00000 -0.00010 -0.00008 -0.00018 1.01874 D49 -1.03538 -0.00000 -0.00015 -0.00006 -0.00020 -1.03558 D50 3.10338 -0.00000 0.00001 -0.00009 -0.00007 3.10331 D51 -1.10281 -0.00000 -0.00010 -0.00007 -0.00017 -1.10298 D52 3.12607 0.00000 -0.00015 -0.00005 -0.00019 3.12588 D53 0.98165 -0.00000 0.00001 -0.00008 -0.00006 0.98159 D54 -3.08146 0.00001 -0.00023 0.00030 0.00006 -3.08140 D55 -0.96349 0.00000 -0.00020 0.00031 0.00011 -0.96337 D56 1.13485 0.00000 -0.00017 0.00029 0.00012 1.13497 D57 -3.13466 -0.00001 -0.00047 -0.00039 -0.00086 -3.13552 D58 -1.05738 -0.00001 -0.00053 -0.00037 -0.00090 -1.05828 D59 1.04454 -0.00001 -0.00056 -0.00040 -0.00096 1.04358 D60 3.11725 0.00001 0.00096 0.00043 0.00139 3.11863 D61 0.90147 0.00002 0.00050 0.00041 0.00091 0.90237 D62 -0.94932 0.00001 0.00144 0.00045 0.00188 -0.94743 D63 2.09399 0.00003 -0.00680 0.00054 -0.00626 2.08773 D64 -0.10024 0.00003 -0.00641 0.00051 -0.00590 -0.10614 D65 -2.30668 0.00003 -0.00639 0.00052 -0.00587 -2.31255 D66 -2.07304 0.00003 0.00839 0.00092 0.00931 -2.06373 D67 0.12130 0.00004 0.00804 0.00097 0.00901 0.13031 D68 2.32698 0.00003 0.00804 0.00098 0.00902 2.33601 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008941 0.001800 NO RMS Displacement 0.001651 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529895 0.000000 3 C 2.522992 1.547449 0.000000 4 C 3.880619 2.592537 1.546535 0.000000 5 C 4.937221 3.904225 2.531724 1.538417 0.000000 6 C 6.289871 5.102656 3.889218 2.526920 1.522962 7 O 1.359493 2.394085 3.565410 4.917358 6.082193 8 O 1.206088 2.430592 2.976903 4.296488 5.066447 9 O 2.458872 1.420816 2.401920 3.164656 4.599920 10 O 3.123425 2.415275 1.426854 2.425750 3.104079 11 O 4.630003 3.179763 2.446674 1.417222 2.431704 12 O 4.843575 4.137808 2.898397 2.380926 1.420898 13 O 7.275853 6.254248 4.907020 3.763393 2.376314 14 P 8.819353 7.733212 6.444387 5.185150 3.920819 15 O 9.760790 8.811894 7.443052 6.340757 4.928672 16 O 9.005909 7.860566 6.787790 5.397696 4.408037 17 O 9.273262 8.040686 6.790941 5.454435 4.422261 18 H 2.114740 1.100584 2.173281 2.692533 4.031634 19 H 2.557577 2.154736 1.092655 2.156308 2.593605 20 H 3.999234 2.708744 2.177064 1.096891 2.144877 21 H 5.156293 4.240383 2.722478 2.161829 1.102430 22 H 6.426218 5.206621 4.226591 2.776030 2.167571 23 H 6.676649 5.372763 4.211359 2.817598 2.175187 24 H 1.889883 3.229248 4.285000 5.700590 6.757147 25 H 2.422871 1.954714 3.187980 4.098611 5.518049 26 H 3.058365 2.286843 1.921693 2.867646 3.840442 27 H 4.606362 3.285358 2.432143 1.913173 2.716429 28 H 5.730087 5.085997 3.783424 3.223261 1.938088 29 H 9.625531 8.557572 7.492145 6.162897 5.116539 30 H 9.988145 8.794014 7.482526 6.226000 5.122514 6 7 8 9 10 6 C 0.000000 7 O 7.405282 0.000000 8 O 6.471166 2.258692 0.000000 9 O 5.629128 2.596557 3.596907 0.000000 10 O 4.413601 3.788756 3.699242 2.619375 0.000000 11 O 2.858660 5.390486 5.306087 3.106941 2.725163 12 O 2.420457 6.134981 4.638155 5.176811 3.757124 13 O 1.454356 8.452358 7.279754 6.891327 5.315052 14 P 2.675262 9.989465 8.834532 8.295738 6.834462 15 O 3.935176 10.968106 9.643109 9.466437 7.765574 16 O 3.042140 10.199318 9.027131 8.458248 7.442771 17 O 3.063848 10.315677 9.483172 8.334175 6.968742 18 H 5.048450 3.019929 2.762306 2.084213 3.341330 19 H 4.072966 3.789953 2.533295 3.306906 2.054863 20 H 2.778361 5.084508 4.354269 3.416054 3.352359 21 H 2.144296 6.203723 5.305921 4.798017 2.768674 22 H 1.094920 7.571085 6.588611 5.793579 5.014676 23 H 1.091518 7.664011 7.024658 5.627561 4.487611 24 H 8.136504 0.975734 2.305988 3.569153 4.491375 25 H 6.585734 2.058416 3.627592 0.970795 3.323476 26 H 5.023077 3.410292 3.901815 1.965229 0.977658 27 H 3.339284 5.247257 5.327748 3.038254 2.167994 28 H 2.525996 7.020834 5.439134 6.099645 4.468845 29 H 3.863628 10.862547 9.549391 9.246029 8.202674 30 H 3.880293 11.013067 10.182057 9.060968 7.530911 11 12 13 14 15 11 O 0.000000 12 O 3.634304 0.000000 13 O 4.214189 2.762509 0.000000 14 P 5.426597 4.271905 1.601672 0.000000 15 O 6.706413 5.025312 2.578439 1.475484 0.000000 16 O 5.667021 4.614482 2.539684 1.618822 2.622687 17 O 5.268673 5.198718 2.538724 1.618484 2.623285 18 H 3.372662 4.124843 6.249968 7.645055 8.774187 19 H 3.348626 2.420565 4.843306 6.426016 7.265154 20 H 2.030732 2.570281 4.056951 5.351638 6.560401 21 H 2.739755 2.083827 2.623754 4.156544 5.000742 22 H 3.178232 2.689720 2.082684 2.932429 4.256310 23 H 2.582590 3.371955 2.093695 2.941807 4.282453 24 H 6.281252 6.658427 9.101803 10.662790 11.568453 25 H 4.069451 5.995343 7.834740 9.253961 10.410800 26 H 2.813089 4.581225 6.057441 7.523946 8.540678 27 H 0.974366 3.963026 4.530021 5.792650 6.977320 28 H 4.343466 0.971252 2.314968 3.735963 4.268383 29 H 6.548708 5.103117 3.176215 2.145068 2.617304 30 H 6.013194 5.880266 3.166222 2.145180 2.620156 16 17 18 19 20 16 O 0.000000 17 O 2.507432 0.000000 18 H 7.547721 8.029495 0.000000 19 H 6.805052 7.009241 2.618881 0.000000 20 H 5.236012 5.737433 2.347685 2.616336 0.000000 21 H 4.986873 4.501807 4.622735 2.780165 3.052859 22 H 2.678019 3.449563 4.918094 4.403854 2.579261 23 H 3.406438 2.711921 5.404382 4.621766 3.212032 24 H 10.892424 11.075493 3.777591 4.308102 5.852879 25 H 9.395666 9.304694 2.542794 3.953031 4.278643 26 H 8.053191 7.519639 3.281084 2.759834 3.678646 27 H 6.262870 5.548554 3.767632 3.364523 2.796323 28 H 4.241536 4.852000 5.094988 3.253619 3.447552 29 H 0.971012 3.230985 8.201031 7.403990 5.943901 30 H 3.238989 0.971045 8.854774 7.672589 6.597240 21 22 23 24 25 21 H 0.000000 22 H 3.064140 0.000000 23 H 2.471805 1.791094 0.000000 24 H 6.850324 8.306555 8.463845 0.000000 25 H 5.693643 6.723249 6.598215 3.011215 0.000000 26 H 3.591797 5.546876 4.960328 4.209014 2.595704 27 H 2.628376 3.891105 2.972279 6.122260 3.963721 28 H 2.342550 2.885325 3.524509 7.502317 6.926878 29 H 5.699981 3.462007 4.332761 11.511162 10.168773 30 H 5.037555 4.369030 3.504315 11.757631 10.028216 26 27 28 29 30 26 H 0.000000 27 H 2.206540 0.000000 28 H 5.347453 4.619620 0.000000 29 H 8.856046 7.150214 4.623021 0.000000 30 H 8.100267 6.180553 5.444993 3.797661 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547759 -0.804966 0.187229 2 6 0 -3.453773 0.190246 0.578799 3 6 0 -2.193524 -0.033873 -0.290765 4 6 0 -0.884385 0.462680 0.366018 5 6 0 0.331509 -0.217763 -0.286155 6 6 0 1.637445 0.334754 0.269423 7 8 0 -5.744160 -0.188926 -0.006007 8 8 0 -4.396139 -1.998216 0.098840 9 8 0 -3.858238 1.543393 0.423501 10 8 0 -2.378121 0.635123 -1.537474 11 8 0 -0.772021 1.873007 0.283131 12 8 0 0.224175 -1.609068 -0.018382 13 8 0 2.696924 -0.428839 -0.370563 14 15 0 4.245162 -0.167015 -0.054715 15 8 0 5.161207 -1.065797 -0.782798 16 8 0 4.334060 -0.227298 1.560540 17 8 0 4.440773 1.415749 -0.330550 18 1 0 -3.210714 -0.028098 1.629766 19 1 0 -2.097603 -1.105404 -0.481852 20 1 0 -0.882744 0.201769 1.431425 21 1 0 0.305229 -0.026431 -1.371536 22 1 0 1.695171 0.178127 1.351544 23 1 0 1.754206 1.395231 0.038840 24 1 0 -6.392031 -0.887303 -0.217172 25 1 0 -4.825044 1.581200 0.502868 26 1 0 -3.010629 1.353807 -1.339378 27 1 0 -1.058739 2.091644 -0.622065 28 1 0 1.021454 -2.026243 -0.383956 29 1 0 4.936950 -0.942178 1.821949 30 1 0 5.082296 1.539616 -1.048906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209226 0.1383994 0.1320768 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4371850298 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.09934820 A.U. after 8 cycles Convg = 0.3500D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000102550 RMS 0.000013611 Step number 26 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 1.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00134 0.00270 0.00315 0.00436 Eigenvalues --- 0.00443 0.00856 0.01090 0.01342 0.01775 Eigenvalues --- 0.02150 0.02945 0.03862 0.03911 0.04384 Eigenvalues --- 0.04525 0.04652 0.04911 0.05061 0.05297 Eigenvalues --- 0.05478 0.05594 0.05781 0.06030 0.06560 Eigenvalues --- 0.07294 0.07316 0.07558 0.08483 0.11577 Eigenvalues --- 0.12987 0.13675 0.14275 0.14681 0.15771 Eigenvalues --- 0.15983 0.16020 0.16148 0.16447 0.16754 Eigenvalues --- 0.17036 0.17358 0.17884 0.19130 0.19876 Eigenvalues --- 0.20054 0.20890 0.21481 0.21628 0.22229 Eigenvalues --- 0.22661 0.23310 0.24066 0.25502 0.26900 Eigenvalues --- 0.27915 0.28426 0.30557 0.34112 0.34227 Eigenvalues --- 0.34257 0.34397 0.34403 0.34570 0.35778 Eigenvalues --- 0.38103 0.40947 0.41755 0.42477 0.43096 Eigenvalues --- 0.48563 0.51310 0.51379 0.51720 0.51910 Eigenvalues --- 0.57324 0.69220 0.77202 0.77440 0.80465 Eigenvalues --- 0.93200 0.96037 0.98361 1.023961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.13628 -1.76400 -1.17303 0.79381 0.13031 DIIS coeff's: -0.11475 -0.02611 0.01796 0.00435 -0.00068 DIIS coeff's: -0.00570 0.00369 -0.00515 0.00302 Cosine: 0.970 > 0.500 Length: 1.811 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00327700 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89108 0.00001 -0.00017 0.00002 -0.00016 2.89093 R2 2.56907 -0.00001 0.00011 -0.00000 0.00010 2.56917 R3 2.27918 0.00000 -0.00000 -0.00002 -0.00002 2.27916 R4 2.92425 0.00000 0.00021 0.00009 0.00030 2.92455 R5 2.68495 -0.00000 0.00003 0.00002 0.00006 2.68501 R6 2.07980 -0.00000 -0.00001 -0.00000 -0.00001 2.07979 R7 2.92253 -0.00001 -0.00018 -0.00007 -0.00025 2.92228 R8 2.69636 0.00001 0.00008 -0.00002 0.00005 2.69642 R9 2.06482 0.00000 -0.00001 0.00002 0.00001 2.06483 R10 2.90719 0.00000 0.00005 -0.00004 0.00001 2.90720 R11 2.67816 0.00000 0.00008 -0.00000 0.00007 2.67823 R12 2.07282 0.00000 -0.00002 0.00002 0.00000 2.07283 R13 2.87798 -0.00001 0.00005 -0.00003 0.00003 2.87801 R14 2.68511 -0.00001 -0.00011 0.00001 -0.00010 2.68501 R15 2.08329 -0.00000 0.00002 -0.00002 -0.00000 2.08329 R16 2.74834 0.00005 0.00009 0.00001 0.00010 2.74844 R17 2.06910 -0.00000 0.00003 -0.00001 0.00002 2.06912 R18 2.06267 -0.00000 -0.00003 0.00000 -0.00003 2.06264 R19 1.84387 0.00002 -0.00004 0.00000 -0.00004 1.84383 R20 1.83454 -0.00000 0.00001 0.00001 0.00002 1.83455 R21 1.84751 -0.00000 0.00003 0.00002 0.00004 1.84755 R22 1.84129 0.00000 0.00000 -0.00001 -0.00000 1.84128 R23 1.83540 0.00000 0.00001 -0.00000 0.00001 1.83541 R24 3.02672 -0.00001 0.00066 0.00001 0.00067 3.02739 R25 2.78826 0.00003 -0.00006 -0.00000 -0.00006 2.78820 R26 3.05913 -0.00010 -0.00049 -0.00009 -0.00057 3.05856 R27 3.05849 -0.00001 -0.00016 -0.00000 -0.00016 3.05833 R28 1.83495 0.00001 0.00001 -0.00002 -0.00001 1.83493 R29 1.83501 0.00001 0.00000 -0.00001 -0.00001 1.83500 A1 1.95077 0.00001 -0.00007 0.00001 -0.00006 1.95071 A2 2.18029 0.00000 0.00017 -0.00003 0.00014 2.18042 A3 2.15140 -0.00001 -0.00009 0.00001 -0.00008 2.15132 A4 1.92231 0.00001 0.00017 0.00001 0.00018 1.92249 A5 1.96925 0.00000 -0.00005 0.00002 -0.00003 1.96922 A6 1.84759 -0.00000 -0.00001 -0.00002 -0.00003 1.84756 A7 1.88425 -0.00001 0.00012 0.00007 0.00019 1.88444 A8 1.90499 -0.00000 -0.00011 0.00002 -0.00009 1.90490 A9 1.93498 0.00000 -0.00012 -0.00010 -0.00022 1.93475 A10 1.98695 -0.00000 -0.00012 -0.00007 -0.00020 1.98676 A11 1.89412 0.00000 0.00000 0.00007 0.00007 1.89419 A12 1.88788 -0.00000 0.00016 -0.00005 0.00011 1.88799 A13 1.90714 -0.00000 -0.00014 0.00003 -0.00011 1.90703 A14 1.89107 0.00000 0.00009 -0.00005 0.00004 1.89111 A15 1.89478 0.00000 0.00001 0.00009 0.00010 1.89488 A16 1.92516 0.00000 0.00007 0.00006 0.00014 1.92529 A17 1.94098 -0.00000 -0.00014 0.00005 -0.00009 1.94089 A18 1.91493 0.00000 -0.00000 -0.00005 -0.00005 1.91488 A19 1.93124 0.00000 0.00009 -0.00005 0.00003 1.93128 A20 1.88112 -0.00000 0.00002 -0.00001 0.00002 1.88114 A21 1.86857 0.00000 -0.00004 -0.00001 -0.00004 1.86853 A22 1.94187 -0.00001 -0.00005 -0.00004 -0.00009 1.94177 A23 1.86868 0.00000 0.00009 -0.00001 0.00008 1.86876 A24 1.89839 0.00000 -0.00010 0.00002 -0.00008 1.89831 A25 1.92972 0.00000 0.00003 0.00000 0.00003 1.92975 A26 1.89298 -0.00000 0.00001 0.00001 0.00003 1.89300 A27 1.93230 -0.00000 0.00002 0.00001 0.00003 1.93233 A28 1.84800 -0.00000 0.00001 -0.00001 0.00001 1.84801 A29 1.93248 0.00000 -0.00004 0.00001 -0.00003 1.93245 A30 1.94673 -0.00000 0.00006 0.00000 0.00006 1.94679 A31 1.89799 -0.00000 -0.00000 -0.00004 -0.00004 1.89795 A32 1.91688 0.00000 0.00005 0.00003 0.00008 1.91697 A33 1.91997 0.00000 -0.00008 0.00000 -0.00008 1.91989 A34 1.86581 -0.00000 0.00007 -0.00002 0.00005 1.86586 A35 1.88773 -0.00000 -0.00003 -0.00004 -0.00006 1.88767 A36 1.82484 0.00001 -0.00007 0.00014 0.00007 1.82491 A37 1.82792 -0.00000 -0.00000 0.00003 0.00003 1.82795 A38 1.86255 0.00000 0.00003 -0.00008 -0.00004 1.86251 A39 2.13126 -0.00001 -0.00051 -0.00000 -0.00052 2.13074 A40 1.98586 0.00002 -0.00098 -0.00004 -0.00101 1.98485 A41 1.81704 -0.00002 0.00053 -0.00007 0.00046 1.81749 A42 1.81634 -0.00001 0.00074 0.00008 0.00082 1.81716 A43 2.02149 -0.00001 0.00066 0.00006 0.00071 2.02220 A44 2.02257 -0.00002 0.00053 -0.00003 0.00051 2.02308 A45 1.77198 0.00003 -0.00148 -0.00001 -0.00148 1.77050 A46 1.90724 -0.00001 0.00029 0.00009 0.00038 1.90762 A47 1.90781 -0.00001 0.00018 0.00006 0.00024 1.90805 D1 -2.29056 -0.00000 -0.00071 -0.00039 -0.00110 -2.29166 D2 -0.18372 -0.00001 -0.00047 -0.00029 -0.00075 -0.18447 D3 1.93550 -0.00000 -0.00066 -0.00041 -0.00107 1.93443 D4 0.89094 -0.00000 -0.00081 -0.00026 -0.00107 0.88987 D5 2.99778 -0.00000 -0.00057 -0.00015 -0.00072 2.99706 D6 -1.16618 -0.00000 -0.00076 -0.00028 -0.00103 -1.16722 D7 -3.10461 0.00001 0.00046 -0.00003 0.00043 -3.10418 D8 -0.00216 0.00001 0.00057 -0.00016 0.00041 -0.00175 D9 -2.72041 0.00000 0.00161 0.00068 0.00230 -2.71811 D10 1.43497 0.00000 0.00186 0.00065 0.00252 1.43748 D11 -0.61757 0.00000 0.00176 0.00054 0.00230 -0.61527 D12 1.40565 -0.00000 0.00149 0.00061 0.00209 1.40774 D13 -0.72216 0.00000 0.00174 0.00057 0.00231 -0.71985 D14 -2.77470 -0.00000 0.00164 0.00046 0.00210 -2.77260 D15 -0.69906 -0.00000 0.00163 0.00067 0.00230 -0.69676 D16 -2.82687 0.00000 0.00188 0.00064 0.00252 -2.82435 D17 1.40378 -0.00000 0.00178 0.00053 0.00231 1.40609 D18 0.45465 -0.00000 -0.00159 -0.00018 -0.00178 0.45287 D19 2.58307 0.00000 -0.00133 -0.00011 -0.00144 2.58163 D20 -1.61427 -0.00000 -0.00146 -0.00010 -0.00157 -1.61584 D21 2.79112 0.00000 0.00183 0.00075 0.00258 2.79370 D22 -1.34254 0.00000 0.00189 0.00076 0.00266 -1.33989 D23 0.72140 0.00000 0.00176 0.00075 0.00251 0.72391 D24 -1.37148 0.00000 0.00165 0.00081 0.00246 -1.36902 D25 0.77805 0.00000 0.00171 0.00082 0.00253 0.78058 D26 2.84199 0.00000 0.00158 0.00081 0.00239 2.84438 D27 0.69006 0.00000 0.00164 0.00090 0.00254 0.69260 D28 2.83959 0.00000 0.00170 0.00091 0.00261 2.84220 D29 -1.37965 0.00000 0.00157 0.00090 0.00247 -1.37718 D30 0.44830 -0.00001 -0.00150 -0.00060 -0.00210 0.44620 D31 -1.72755 -0.00001 -0.00126 -0.00057 -0.00183 -1.72938 D32 2.49642 -0.00001 -0.00130 -0.00057 -0.00187 2.49455 D33 3.06468 -0.00000 0.00013 0.00006 0.00020 3.06488 D34 -1.10817 -0.00000 0.00019 0.00004 0.00023 -1.10794 D35 0.98056 0.00000 0.00021 0.00006 0.00027 0.98083 D36 0.90949 -0.00000 0.00020 -0.00001 0.00019 0.90968 D37 3.01982 0.00000 0.00026 -0.00003 0.00023 3.02005 D38 -1.17463 0.00000 0.00028 -0.00001 0.00027 -1.17436 D39 -1.12823 -0.00000 0.00018 0.00004 0.00022 -1.12801 D40 0.98210 0.00000 0.00024 0.00001 0.00026 0.98236 D41 3.07084 0.00000 0.00026 0.00003 0.00029 3.07113 D42 -0.74366 0.00000 -0.00043 -0.00018 -0.00061 -0.74428 D43 1.40237 0.00000 -0.00038 -0.00010 -0.00048 1.40189 D44 -2.83536 0.00000 -0.00033 -0.00014 -0.00047 -2.83583 D45 3.09286 -0.00000 -0.00030 -0.00009 -0.00038 3.09248 D46 1.03854 0.00000 -0.00028 -0.00004 -0.00032 1.03822 D47 -1.10575 -0.00000 -0.00019 -0.00005 -0.00024 -1.10599 D48 1.01874 -0.00000 -0.00039 -0.00005 -0.00044 1.01830 D49 -1.03558 0.00000 -0.00038 -0.00000 -0.00038 -1.03596 D50 3.10331 -0.00000 -0.00028 -0.00002 -0.00030 3.10301 D51 -1.10298 -0.00000 -0.00044 -0.00008 -0.00052 -1.10350 D52 3.12588 0.00000 -0.00043 -0.00003 -0.00046 3.12542 D53 0.98159 -0.00000 -0.00033 -0.00004 -0.00038 0.98121 D54 -3.08140 0.00001 0.00069 0.00025 0.00093 -3.08046 D55 -0.96337 0.00000 0.00069 0.00019 0.00089 -0.96249 D56 1.13497 0.00000 0.00074 0.00022 0.00096 1.13593 D57 -3.13552 -0.00001 -0.00156 -0.00054 -0.00211 -3.13763 D58 -1.05828 -0.00001 -0.00160 -0.00056 -0.00216 -1.06043 D59 1.04358 -0.00001 -0.00167 -0.00056 -0.00223 1.04135 D60 3.11863 0.00001 0.00226 0.00047 0.00273 3.12136 D61 0.90237 0.00002 0.00167 0.00047 0.00214 0.90451 D62 -0.94743 -0.00000 0.00285 0.00048 0.00333 -0.94411 D63 2.08773 0.00004 -0.00640 0.00118 -0.00522 2.08252 D64 -0.10614 0.00003 -0.00598 0.00125 -0.00473 -0.11088 D65 -2.31255 0.00004 -0.00594 0.00125 -0.00469 -2.31724 D66 -2.06373 0.00003 0.01216 0.00121 0.01337 -2.05037 D67 0.13031 0.00004 0.01182 0.00121 0.01303 0.14334 D68 2.33601 0.00004 0.01186 0.00126 0.01313 2.34913 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.016023 0.001800 NO RMS Displacement 0.003281 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529813 0.000000 3 C 2.523209 1.547606 0.000000 4 C 3.880045 2.592394 1.546405 0.000000 5 C 4.937576 3.904727 2.531742 1.538423 0.000000 6 C 6.289666 5.102738 3.889151 2.526854 1.522976 7 O 1.359548 2.394013 3.566047 4.917589 6.082857 8 O 1.206077 2.430594 2.976845 4.295191 5.066597 9 O 2.458804 1.420845 2.402237 3.165961 4.600511 10 O 3.125297 2.415487 1.426883 2.425571 3.102517 11 O 4.628892 3.177979 2.446518 1.417259 2.431767 12 O 4.844356 4.139570 2.898393 2.380958 1.420847 13 O 7.276278 6.254781 4.907115 3.763403 2.376376 14 P 8.819991 7.733806 6.444569 5.185176 3.921057 15 O 9.761568 8.812415 7.442688 6.340300 4.928239 16 O 9.007923 7.863340 6.789742 5.399574 4.409829 17 O 9.272112 8.038872 6.789839 5.453010 4.421660 18 H 2.114639 1.100576 2.173345 2.691470 4.032408 19 H 2.557234 2.154958 1.092660 2.156229 2.594628 20 H 3.998006 2.709327 2.176911 1.096893 2.144896 21 H 5.157305 4.240477 2.722613 2.161776 1.102429 22 H 6.425298 5.206740 4.226275 2.775777 2.167572 23 H 6.676380 5.372249 4.211416 2.817668 2.175231 24 H 1.889946 3.229170 4.285673 5.700611 6.757844 25 H 2.422342 1.954704 3.187923 4.099701 5.518442 26 H 3.059490 2.286557 1.921780 2.868402 3.839678 27 H 4.606069 3.283458 2.432249 1.913225 2.716279 28 H 5.731483 5.087897 3.783729 3.223243 1.938015 29 H 9.625235 8.558463 7.491879 6.162757 5.116129 30 H 9.978967 8.784195 7.472822 6.217108 5.114231 6 7 8 9 10 6 C 0.000000 7 O 7.405622 0.000000 8 O 6.470491 2.258683 0.000000 9 O 5.629949 2.596487 3.596848 0.000000 10 O 4.412487 3.791290 3.701143 2.618790 0.000000 11 O 2.858719 5.390329 5.304630 3.106673 2.725999 12 O 2.420455 6.135826 4.638445 5.178461 3.755017 13 O 1.454411 8.453084 7.280024 6.891952 5.313547 14 P 2.675241 9.990286 8.835223 8.296232 6.832727 15 O 3.934639 10.968739 9.644394 9.466139 7.762424 16 O 3.043475 10.201810 9.028421 8.461894 7.443093 17 O 3.062989 10.314773 9.482381 8.332169 6.966550 18 H 5.048167 3.019401 2.762656 2.084077 3.341129 19 H 4.073653 3.789738 2.532744 3.306902 2.054961 20 H 2.778185 5.084435 4.351413 3.419404 3.352489 21 H 2.144327 6.204716 5.307584 4.797029 2.766580 22 H 1.094932 7.570919 6.586629 5.795323 5.013702 23 H 1.091504 7.664381 7.024121 5.627740 4.487061 24 H 8.136751 0.975712 2.305995 3.569063 4.494453 25 H 6.586506 2.057497 3.627111 0.970805 3.322679 26 H 5.022886 3.412217 3.902865 1.964175 0.977681 27 H 3.339103 5.247704 5.327666 3.036328 2.169131 28 H 2.525579 7.022164 5.440442 6.101090 4.466876 29 H 3.863195 10.862809 9.548059 9.248132 8.200871 30 H 3.873729 11.003472 10.173934 9.049935 7.518176 11 12 13 14 15 11 O 0.000000 12 O 3.634375 0.000000 13 O 4.214402 2.762315 0.000000 14 P 5.426142 4.272868 1.602027 0.000000 15 O 6.705253 5.026035 2.577867 1.475454 0.000000 16 O 5.668363 4.616994 2.540175 1.618519 2.622985 17 O 5.266620 5.198793 2.539744 1.618398 2.623600 18 H 3.368477 4.128357 6.250755 7.645919 8.775786 19 H 3.348853 2.421001 4.844464 6.427550 7.266469 20 H 2.030733 2.570474 4.056757 5.351844 6.560545 21 H 2.739627 2.083804 2.624086 4.156494 4.999573 22 H 3.178076 2.689884 2.082709 2.933097 4.257033 23 H 2.582793 3.371948 2.093792 2.940756 4.280693 24 H 6.281173 6.659000 9.102590 10.663749 11.569413 25 H 4.069290 5.996740 7.835246 9.254464 10.410463 26 H 2.814695 4.580082 6.056684 7.522862 8.538023 27 H 0.974364 3.962887 4.530036 5.791720 6.975357 28 H 4.343443 0.971256 2.314321 3.736670 4.268979 29 H 6.548675 5.102869 3.174833 2.145053 2.618452 30 H 6.003128 5.874170 3.161975 2.145266 2.621716 16 17 18 19 20 16 O 0.000000 17 O 2.505610 0.000000 18 H 7.550703 8.026867 0.000000 19 H 6.807646 7.009836 2.619967 0.000000 20 H 5.238204 5.735803 2.347362 2.615226 0.000000 21 H 4.988142 4.501431 4.623103 2.782283 3.052841 22 H 2.680386 3.448631 4.917796 4.403702 2.578853 23 H 3.406711 2.709905 5.402719 4.622734 3.211979 24 H 10.894578 11.074999 3.777061 4.307859 5.852042 25 H 9.399513 9.302693 2.543208 3.952389 4.281802 26 H 8.054631 7.517724 3.280322 2.759564 3.680159 27 H 6.263691 5.546345 3.763703 3.365484 2.796391 28 H 4.243178 4.852280 5.098571 3.254878 3.447452 29 H 0.971005 3.231100 8.202477 7.403994 5.943984 30 H 3.241689 0.971041 8.845628 7.665140 6.590048 21 22 23 24 25 21 H 0.000000 22 H 3.064158 0.000000 23 H 2.471750 1.791042 0.000000 24 H 6.851875 8.305906 8.464319 0.000000 25 H 5.692414 6.725034 6.598416 3.010279 0.000000 26 H 3.589945 5.547126 4.960540 4.211345 2.594400 27 H 2.627979 3.890789 2.972197 6.123225 3.962013 28 H 2.342853 2.884960 3.524121 7.503581 6.928110 29 H 5.699326 3.462361 4.332156 11.510866 10.171055 30 H 5.027373 4.365409 3.495422 11.748590 10.017050 26 27 28 29 30 26 H 0.000000 27 H 2.207745 0.000000 28 H 5.346249 4.619498 0.000000 29 H 8.855555 7.149717 4.621841 0.000000 30 H 8.087640 6.168705 5.439656 3.804109 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548096 -0.804118 0.188412 2 6 0 -3.454142 0.191916 0.577653 3 6 0 -2.193451 -0.034429 -0.290971 4 6 0 -0.884395 0.460913 0.366585 5 6 0 0.331583 -0.218554 -0.286460 6 6 0 1.637386 0.332974 0.270452 7 8 0 -5.744701 -0.188521 -0.005363 8 8 0 -4.396497 -1.997512 0.102090 9 8 0 -3.858600 1.544726 0.419164 10 8 0 -2.376105 0.634211 -1.538189 11 8 0 -0.772025 1.871405 0.285913 12 8 0 0.224112 -1.610273 -0.021180 13 8 0 2.697058 -0.429954 -0.370133 14 15 0 4.245438 -0.166248 -0.054750 15 8 0 5.161247 -1.062350 -0.786366 16 8 0 4.336218 -0.229289 1.559991 17 8 0 4.439240 1.417508 -0.325620 18 1 0 -3.211371 -0.023784 1.629226 19 1 0 -2.098686 -1.106193 -0.481354 20 1 0 -0.882918 0.198388 1.431598 21 1 0 0.305548 -0.025268 -1.371501 22 1 0 1.694610 0.174785 1.352384 23 1 0 1.754426 1.393764 0.041528 24 1 0 -6.392702 -0.887334 -0.214575 25 1 0 -4.825559 1.582437 0.496814 26 1 0 -3.009255 1.352731 -1.341443 27 1 0 -1.058179 2.091439 -0.619121 28 1 0 1.021878 -2.026696 -0.386555 29 1 0 4.936794 -0.946656 1.819882 30 1 0 5.070938 1.544298 -1.052121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210609 0.1383922 0.1320733 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4314496011 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.09934908 A.U. after 8 cycles Convg = 0.6989D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000097069 RMS 0.000015953 Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.21D+00 RLast= 2.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00115 0.00214 0.00316 0.00393 Eigenvalues --- 0.00437 0.00790 0.01002 0.01286 0.01502 Eigenvalues --- 0.02098 0.02733 0.03841 0.03873 0.04389 Eigenvalues --- 0.04516 0.04653 0.04912 0.05068 0.05265 Eigenvalues --- 0.05575 0.05611 0.05784 0.06027 0.06578 Eigenvalues --- 0.07298 0.07323 0.07567 0.08475 0.11582 Eigenvalues --- 0.12815 0.13643 0.14271 0.14703 0.15690 Eigenvalues --- 0.15985 0.16019 0.16169 0.16397 0.16761 Eigenvalues --- 0.17033 0.17340 0.17858 0.19408 0.19891 Eigenvalues --- 0.20050 0.20873 0.21465 0.21534 0.21971 Eigenvalues --- 0.22725 0.23398 0.24474 0.25515 0.26998 Eigenvalues --- 0.28151 0.28510 0.30621 0.34112 0.34229 Eigenvalues --- 0.34257 0.34402 0.34411 0.34574 0.35841 Eigenvalues --- 0.38822 0.40876 0.41804 0.42607 0.42977 Eigenvalues --- 0.48522 0.51310 0.51407 0.51770 0.52007 Eigenvalues --- 0.56651 0.71973 0.77203 0.77610 0.84804 Eigenvalues --- 0.92995 0.95991 0.97769 1.026211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.34587 -0.63426 -0.97811 -0.05041 0.38292 DIIS coeff's: -0.05183 -0.02661 0.01188 0.00131 -0.00149 DIIS coeff's: -0.00108 -0.00153 0.00897 -0.00662 0.00097 Cosine: 0.968 > 0.500 Length: 1.543 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00559908 RMS(Int)= 0.00001945 Iteration 2 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89093 0.00004 -0.00019 0.00001 -0.00019 2.89074 R2 2.56917 -0.00003 0.00018 -0.00000 0.00018 2.56935 R3 2.27916 0.00001 -0.00003 -0.00001 -0.00003 2.27912 R4 2.92455 -0.00001 0.00043 0.00011 0.00053 2.92508 R5 2.68501 -0.00000 0.00009 0.00000 0.00010 2.68511 R6 2.07979 0.00000 -0.00002 -0.00001 -0.00003 2.07976 R7 2.92228 -0.00001 -0.00039 -0.00017 -0.00056 2.92173 R8 2.69642 -0.00001 0.00008 -0.00008 0.00000 2.69642 R9 2.06483 0.00000 0.00002 0.00001 0.00003 2.06485 R10 2.90720 -0.00000 0.00004 -0.00002 0.00002 2.90722 R11 2.67823 -0.00000 0.00013 0.00003 0.00016 2.67839 R12 2.07283 0.00000 -0.00001 0.00002 0.00002 2.07285 R13 2.87801 -0.00001 0.00003 -0.00001 0.00002 2.87803 R14 2.68501 0.00001 -0.00017 0.00004 -0.00013 2.68488 R15 2.08329 -0.00001 -0.00001 -0.00002 -0.00003 2.08326 R16 2.74844 0.00002 0.00032 -0.00002 0.00031 2.74875 R17 2.06912 -0.00000 0.00002 0.00001 0.00002 2.06914 R18 2.06264 0.00000 -0.00004 -0.00000 -0.00005 2.06260 R19 1.84383 0.00003 -0.00003 0.00001 -0.00003 1.84380 R20 1.83455 -0.00000 0.00003 -0.00000 0.00003 1.83458 R21 1.84755 -0.00002 0.00005 -0.00001 0.00003 1.84758 R22 1.84128 -0.00000 -0.00001 -0.00002 -0.00002 1.84126 R23 1.83541 0.00000 0.00002 0.00000 0.00002 1.83543 R24 3.02739 -0.00010 0.00075 -0.00001 0.00074 3.02813 R25 2.78820 0.00004 -0.00003 0.00000 -0.00003 2.78818 R26 3.05856 -0.00000 -0.00080 -0.00008 -0.00088 3.05767 R27 3.05833 0.00002 -0.00014 0.00003 -0.00011 3.05822 R28 1.83493 0.00001 0.00001 -0.00002 -0.00001 1.83492 R29 1.83500 0.00002 0.00001 -0.00001 0.00001 1.83501 A1 1.95071 0.00001 -0.00009 -0.00001 -0.00010 1.95062 A2 2.18042 -0.00001 0.00020 -0.00001 0.00019 2.18062 A3 2.15132 0.00000 -0.00011 0.00002 -0.00010 2.15122 A4 1.92249 0.00000 0.00026 0.00006 0.00031 1.92280 A5 1.96922 0.00001 -0.00005 -0.00003 -0.00008 1.96914 A6 1.84756 -0.00000 -0.00007 -0.00001 -0.00008 1.84748 A7 1.88444 -0.00001 0.00030 0.00006 0.00036 1.88480 A8 1.90490 0.00000 -0.00016 0.00001 -0.00014 1.90476 A9 1.93475 0.00000 -0.00029 -0.00009 -0.00039 1.93437 A10 1.98676 -0.00000 -0.00030 -0.00011 -0.00041 1.98634 A11 1.89419 0.00000 0.00010 0.00004 0.00014 1.89433 A12 1.88799 0.00000 0.00021 0.00002 0.00023 1.88822 A13 1.90703 0.00000 -0.00018 0.00000 -0.00018 1.90685 A14 1.89111 -0.00000 0.00006 -0.00003 0.00004 1.89115 A15 1.89488 0.00000 0.00013 0.00009 0.00022 1.89510 A16 1.92529 0.00000 0.00023 0.00005 0.00028 1.92557 A17 1.94089 -0.00000 -0.00014 -0.00000 -0.00015 1.94074 A18 1.91488 -0.00000 -0.00010 -0.00006 -0.00016 1.91472 A19 1.93128 -0.00000 0.00011 -0.00000 0.00011 1.93139 A20 1.88114 -0.00000 -0.00003 0.00004 0.00001 1.88114 A21 1.86853 0.00000 -0.00007 -0.00002 -0.00010 1.86843 A22 1.94177 -0.00000 -0.00017 -0.00002 -0.00019 1.94158 A23 1.86876 -0.00000 0.00009 0.00004 0.00013 1.86888 A24 1.89831 0.00000 -0.00008 -0.00000 -0.00009 1.89822 A25 1.92975 0.00000 0.00010 -0.00003 0.00007 1.92982 A26 1.89300 -0.00000 0.00001 0.00002 0.00003 1.89303 A27 1.93233 -0.00000 0.00005 0.00001 0.00005 1.93238 A28 1.84801 -0.00000 -0.00004 -0.00001 -0.00004 1.84796 A29 1.93245 0.00001 0.00004 -0.00001 0.00003 1.93249 A30 1.94679 -0.00000 0.00007 0.00001 0.00008 1.94686 A31 1.89795 -0.00000 -0.00011 -0.00004 -0.00015 1.89780 A32 1.91697 0.00000 0.00005 0.00004 0.00009 1.91706 A33 1.91989 0.00000 -0.00003 0.00001 -0.00002 1.91987 A34 1.86586 -0.00000 0.00005 0.00002 0.00007 1.86593 A35 1.88767 -0.00000 -0.00008 -0.00002 -0.00010 1.88757 A36 1.82491 0.00001 0.00010 0.00003 0.00014 1.82505 A37 1.82795 0.00000 0.00006 0.00012 0.00018 1.82813 A38 1.86251 0.00000 -0.00001 -0.00001 -0.00002 1.86249 A39 2.13074 0.00003 -0.00069 0.00002 -0.00067 2.13007 A40 1.98485 0.00004 -0.00066 -0.00003 -0.00069 1.98416 A41 1.81749 -0.00003 0.00014 -0.00013 0.00002 1.81751 A42 1.81716 -0.00001 0.00060 0.00016 0.00075 1.81791 A43 2.02220 -0.00002 0.00056 0.00010 0.00067 2.02287 A44 2.02308 -0.00003 0.00028 -0.00008 0.00020 2.02328 A45 1.77050 0.00005 -0.00093 -0.00003 -0.00096 1.76954 A46 1.90762 -0.00003 0.00048 -0.00001 0.00047 1.90809 A47 1.90805 -0.00003 0.00026 -0.00006 0.00020 1.90825 D1 -2.29166 0.00000 -0.00153 -0.00025 -0.00179 -2.29345 D2 -0.18447 -0.00000 -0.00101 -0.00015 -0.00116 -0.18563 D3 1.93443 -0.00000 -0.00144 -0.00029 -0.00173 1.93270 D4 0.88987 0.00000 -0.00159 -0.00016 -0.00174 0.88813 D5 2.99706 -0.00000 -0.00106 -0.00006 -0.00111 2.99595 D6 -1.16722 0.00000 -0.00149 -0.00020 -0.00169 -1.16891 D7 -3.10418 -0.00000 0.00071 -0.00011 0.00060 -3.10358 D8 -0.00175 -0.00000 0.00077 -0.00020 0.00057 -0.00118 D9 -2.71811 0.00000 0.00357 0.00073 0.00431 -2.71381 D10 1.43748 0.00000 0.00394 0.00078 0.00471 1.44220 D11 -0.61527 -0.00000 0.00361 0.00064 0.00425 -0.61102 D12 1.40774 0.00000 0.00328 0.00069 0.00397 1.41171 D13 -0.71985 -0.00000 0.00364 0.00073 0.00438 -0.71547 D14 -2.77260 -0.00000 0.00332 0.00059 0.00391 -2.76868 D15 -0.69676 0.00000 0.00355 0.00076 0.00431 -0.69245 D16 -2.82435 -0.00000 0.00392 0.00080 0.00472 -2.81963 D17 1.40609 -0.00000 0.00359 0.00066 0.00425 1.41034 D18 0.45287 0.00000 -0.00261 -0.00041 -0.00302 0.44985 D19 2.58163 0.00000 -0.00211 -0.00031 -0.00242 2.57921 D20 -1.61584 0.00000 -0.00229 -0.00031 -0.00260 -1.61844 D21 2.79370 0.00000 0.00429 0.00119 0.00548 2.79917 D22 -1.33989 0.00000 0.00449 0.00122 0.00571 -1.33417 D23 0.72391 0.00000 0.00425 0.00115 0.00540 0.72931 D24 -1.36902 0.00000 0.00408 0.00116 0.00524 -1.36378 D25 0.78058 0.00000 0.00428 0.00119 0.00547 0.78606 D26 2.84438 0.00000 0.00404 0.00112 0.00516 2.84954 D27 0.69260 0.00000 0.00417 0.00126 0.00542 0.69802 D28 2.84220 0.00000 0.00437 0.00129 0.00566 2.84786 D29 -1.37718 0.00000 0.00413 0.00122 0.00535 -1.37184 D30 0.44620 -0.00001 -0.00329 -0.00094 -0.00423 0.44196 D31 -1.72938 -0.00000 -0.00287 -0.00083 -0.00369 -1.73307 D32 2.49455 -0.00000 -0.00291 -0.00085 -0.00376 2.49079 D33 3.06488 -0.00000 0.00023 0.00011 0.00034 3.06522 D34 -1.10794 -0.00000 0.00032 0.00008 0.00039 -1.10754 D35 0.98083 0.00000 0.00038 0.00010 0.00048 0.98131 D36 0.90968 -0.00000 0.00018 0.00008 0.00026 0.90994 D37 3.02005 0.00000 0.00027 0.00005 0.00031 3.02037 D38 -1.17436 0.00000 0.00033 0.00007 0.00040 -1.17396 D39 -1.12801 -0.00000 0.00022 0.00009 0.00031 -1.12770 D40 0.98236 0.00000 0.00031 0.00005 0.00036 0.98272 D41 3.07113 0.00000 0.00037 0.00008 0.00045 3.07158 D42 -0.74428 0.00000 -0.00100 -0.00021 -0.00121 -0.74549 D43 1.40189 0.00001 -0.00074 -0.00014 -0.00088 1.40101 D44 -2.83583 0.00000 -0.00075 -0.00012 -0.00087 -2.83670 D45 3.09248 -0.00000 -0.00053 -0.00002 -0.00055 3.09194 D46 1.03822 -0.00000 -0.00040 0.00003 -0.00036 1.03786 D47 -1.10599 -0.00000 -0.00045 0.00003 -0.00042 -1.10642 D48 1.01830 0.00000 -0.00060 -0.00002 -0.00063 1.01767 D49 -1.03596 0.00000 -0.00047 0.00003 -0.00044 -1.03641 D50 3.10301 0.00000 -0.00052 0.00002 -0.00050 3.10251 D51 -1.10350 0.00000 -0.00073 -0.00002 -0.00075 -1.10425 D52 3.12542 0.00000 -0.00060 0.00003 -0.00057 3.12485 D53 0.98121 0.00000 -0.00065 0.00002 -0.00063 0.98058 D54 -3.08046 0.00000 0.00181 0.00025 0.00206 -3.07840 D55 -0.96249 0.00000 0.00172 0.00022 0.00195 -0.96054 D56 1.13593 0.00000 0.00183 0.00023 0.00206 1.13799 D57 -3.13763 -0.00001 -0.00277 -0.00088 -0.00365 -3.14128 D58 -1.06043 -0.00000 -0.00280 -0.00091 -0.00371 -1.06414 D59 1.04135 -0.00000 -0.00286 -0.00090 -0.00377 1.03758 D60 3.12136 -0.00000 0.00324 0.00070 0.00394 3.12530 D61 0.90451 0.00001 0.00285 0.00068 0.00353 0.90804 D62 -0.94411 -0.00003 0.00360 0.00070 0.00431 -0.93980 D63 2.08252 0.00005 -0.00065 0.00195 0.00129 2.08381 D64 -0.11088 0.00003 -0.00029 0.00202 0.00173 -0.10915 D65 -2.31724 0.00004 -0.00028 0.00207 0.00179 -2.31545 D66 -2.05037 0.00002 0.01162 0.00249 0.01412 -2.03625 D67 0.14334 0.00004 0.01142 0.00252 0.01395 0.15729 D68 2.34913 0.00004 0.01160 0.00259 0.01419 2.36332 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.023268 0.001800 NO RMS Displacement 0.005604 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529714 0.000000 3 C 2.523637 1.547887 0.000000 4 C 3.878922 2.592034 1.546111 0.000000 5 C 4.938427 3.905714 2.531754 1.538435 0.000000 6 C 6.289374 5.102843 3.888966 2.526707 1.522988 7 O 1.359643 2.393927 3.567149 4.917907 6.084072 8 O 1.206060 2.430610 2.976804 4.292710 5.067247 9 O 2.458699 1.420897 2.402825 3.168348 4.601438 10 O 3.128790 2.415840 1.426884 2.425172 3.099169 11 O 4.626476 3.174147 2.446216 1.417345 2.431940 12 O 4.846296 4.143233 2.898399 2.381024 1.420777 13 O 7.277337 6.255848 4.907251 3.763426 2.376475 14 P 8.821231 7.734847 6.444722 5.185169 3.921314 15 O 9.764058 8.814201 7.442813 6.340207 4.928242 16 O 9.010457 7.867246 6.791966 5.401763 4.411807 17 O 9.269766 8.035326 6.787370 5.450384 4.420052 18 H 2.114483 1.100560 2.173474 2.689415 4.034095 19 H 2.556645 2.155389 1.092674 2.156009 2.596739 20 H 3.995657 2.710512 2.176541 1.096903 2.144919 21 H 5.159382 4.240610 2.722893 2.161711 1.102414 22 H 6.423832 5.207189 4.225771 2.775452 2.167616 23 H 6.675750 5.370993 4.211408 2.817730 2.175280 24 H 1.890067 3.229098 4.286837 5.700537 6.759163 25 H 2.421441 1.954695 3.187874 4.101674 5.519058 26 H 3.061402 2.285913 1.921890 2.869875 3.837911 27 H 4.605253 3.279367 2.432589 1.913418 2.716147 28 H 5.734703 5.091861 3.784415 3.223238 1.937951 29 H 9.630683 8.565334 7.496238 6.166764 5.119798 30 H 9.967856 8.771631 7.460828 6.206212 5.104184 6 7 8 9 10 6 C 0.000000 7 O 7.406173 0.000000 8 O 6.469463 2.258694 0.000000 9 O 5.631247 2.596353 3.596754 0.000000 10 O 4.410066 3.795824 3.704815 2.617662 0.000000 11 O 2.858809 5.389588 5.301653 3.105674 2.727904 12 O 2.420468 6.137715 4.639608 5.181694 3.750554 13 O 1.454574 8.454440 7.281059 6.892860 5.310170 14 P 2.675232 9.991659 8.836725 8.296868 6.828873 15 O 3.934388 10.970746 9.648059 9.466136 7.757053 16 O 3.044776 10.205180 9.029606 8.467421 7.442064 17 O 3.061499 10.312609 9.480839 8.328028 6.961321 18 H 5.047743 3.018549 2.763214 2.083837 3.340708 19 H 4.075039 3.789279 2.531833 3.306904 2.055132 20 H 2.777861 5.084384 4.345750 3.426048 3.352720 21 H 2.144347 6.206408 5.311233 4.794767 2.762167 22 H 1.094943 7.570832 6.583125 5.798800 5.011764 23 H 1.091480 7.664727 7.023182 5.627561 4.485770 24 H 8.137179 0.975698 2.306048 3.568918 4.499968 25 H 6.587724 2.055938 3.626285 0.970820 3.321320 26 H 5.022285 3.415411 3.904734 1.962163 0.977698 27 H 3.338769 5.247988 5.327512 3.031857 2.171802 28 H 2.524754 7.025059 5.443731 6.103931 4.462769 29 H 3.865550 10.868908 9.552262 9.256203 8.201219 30 H 3.866046 10.991635 10.164715 9.035205 7.501099 11 12 13 14 15 11 O 0.000000 12 O 3.634554 0.000000 13 O 4.214796 2.762035 0.000000 14 P 5.425393 4.274356 1.602418 0.000000 15 O 6.704010 5.027925 2.577609 1.475439 0.000000 16 O 5.669776 4.620159 2.540130 1.618052 2.623115 17 O 5.263031 5.198454 2.540753 1.618341 2.623702 18 H 3.359945 4.135629 6.252580 7.647729 8.779695 19 H 3.349340 2.421915 4.846848 6.430355 7.269933 20 H 2.030744 2.570760 4.056473 5.352251 6.561351 21 H 2.739534 2.083769 2.624536 4.156091 4.998397 22 H 3.177933 2.690155 2.082752 2.934296 4.258547 23 H 2.583101 3.371944 2.093980 2.939050 4.278394 24 H 6.280618 6.660411 9.104133 10.665419 11.572107 25 H 4.068460 5.999583 7.835985 9.255138 10.410436 26 H 2.818064 4.577585 6.054767 7.520350 8.533607 27 H 0.974353 3.962821 4.530055 5.790038 6.972811 28 H 4.343484 0.971266 2.313135 3.737458 4.270515 29 H 6.551325 5.108471 3.175550 2.144950 2.619144 30 H 5.990660 5.867026 3.157364 2.145357 2.623055 16 17 18 19 20 16 O 0.000000 17 O 2.504224 0.000000 18 H 7.555215 8.022292 0.000000 19 H 6.811047 7.010598 2.622004 0.000000 20 H 5.240982 5.733363 2.346905 2.612741 0.000000 21 H 4.989221 4.499521 4.623917 2.786708 3.052814 22 H 2.683342 3.447801 4.917625 4.403443 2.578285 23 H 3.406444 2.706433 5.399371 4.624645 3.211874 24 H 10.897332 11.073572 3.776252 4.307332 5.850503 25 H 9.405392 9.298554 2.543887 3.951276 4.287983 26 H 8.055907 7.513226 3.278836 2.758975 3.683254 27 H 6.264159 5.541938 3.755649 3.367675 2.796583 28 H 4.244552 4.851955 5.105972 3.257546 3.447139 29 H 0.970997 3.229485 8.210862 7.409671 5.948864 30 H 3.245013 0.971045 8.833743 7.657259 6.581406 21 22 23 24 25 21 H 0.000000 22 H 3.064192 0.000000 23 H 2.471612 1.791021 0.000000 24 H 6.854682 8.304924 8.464920 0.000000 25 H 5.689806 6.728558 6.598267 3.008713 0.000000 26 H 3.585941 5.547695 4.960694 4.215257 2.592043 27 H 2.627511 3.890346 2.971926 6.124564 3.958012 28 H 2.343584 2.884001 3.523400 7.506418 6.930660 29 H 5.701829 3.466561 4.332388 11.516338 10.179633 30 H 5.014693 4.361570 3.484543 11.737821 10.002115 26 27 28 29 30 26 H 0.000000 27 H 2.210272 0.000000 28 H 5.343679 4.619558 0.000000 29 H 8.858215 7.151326 4.625565 0.000000 30 H 8.070863 6.153601 5.433281 3.808549 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548937 -0.802388 0.190435 2 6 0 -3.454921 0.195078 0.575423 3 6 0 -2.193301 -0.035726 -0.291181 4 6 0 -0.884528 0.457210 0.368048 5 6 0 0.331738 -0.219949 -0.286886 6 6 0 1.637161 0.329701 0.272800 7 8 0 -5.745712 -0.187426 -0.004966 8 8 0 -4.397539 -1.996093 0.108402 9 8 0 -3.859152 1.547266 0.410706 10 8 0 -2.371970 0.632112 -1.539406 11 8 0 -0.772363 1.868077 0.292289 12 8 0 0.224213 -1.612581 -0.026844 13 8 0 2.697343 -0.431439 -0.369436 14 15 0 4.245796 -0.164756 -0.054927 15 8 0 5.162266 -1.055655 -0.792018 16 8 0 4.338813 -0.233769 1.558974 17 8 0 4.435928 1.420627 -0.318440 18 1 0 -3.212935 -0.015600 1.628176 19 1 0 -2.100783 -1.107963 -0.480085 20 1 0 -0.883380 0.191105 1.432183 21 1 0 0.306210 -0.022578 -1.371188 22 1 0 1.693623 0.167961 1.354258 23 1 0 1.754504 1.391199 0.047454 24 1 0 -6.394001 -0.886973 -0.210737 25 1 0 -4.826373 1.584975 0.485224 26 1 0 -3.006439 1.350256 -1.345469 27 1 0 -1.057427 2.091281 -0.612301 28 1 0 1.023080 -2.027353 -0.391718 29 1 0 4.942468 -0.949667 1.815734 30 1 0 5.056615 1.552192 -1.053538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215259 0.1383775 0.1320678 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4280673804 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09935053 A.U. after 9 cycles Convg = 0.9399D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000233610 RMS 0.000032878 Step number 28 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.66D+00 RLast= 3.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00073 0.00176 0.00317 0.00366 Eigenvalues --- 0.00437 0.00704 0.00996 0.01252 0.01455 Eigenvalues --- 0.02103 0.02683 0.03839 0.03884 0.04389 Eigenvalues --- 0.04515 0.04652 0.04915 0.05066 0.05222 Eigenvalues --- 0.05567 0.05761 0.05788 0.06030 0.06636 Eigenvalues --- 0.07302 0.07336 0.07571 0.08473 0.11603 Eigenvalues --- 0.12459 0.13632 0.14270 0.14689 0.15627 Eigenvalues --- 0.15999 0.16034 0.16191 0.16371 0.16792 Eigenvalues --- 0.17069 0.17334 0.17840 0.19574 0.19902 Eigenvalues --- 0.20172 0.20925 0.21388 0.21478 0.21879 Eigenvalues --- 0.22713 0.23466 0.24594 0.25538 0.27040 Eigenvalues --- 0.28318 0.28565 0.30664 0.34111 0.34230 Eigenvalues --- 0.34259 0.34407 0.34420 0.34581 0.35925 Eigenvalues --- 0.39224 0.40973 0.41776 0.42728 0.43001 Eigenvalues --- 0.48283 0.51308 0.51408 0.51820 0.52076 Eigenvalues --- 0.55983 0.72649 0.77202 0.77654 0.92828 Eigenvalues --- 0.95862 0.97423 1.01594 1.117771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.72617 2.20421 -1.13712 -1.23314 -0.09288 DIIS coeff's: 0.54495 -0.01369 -0.03219 0.02829 0.00445 DIIS coeff's: -0.00008 -0.00092 -0.00121 0.01020 -0.00735 DIIS coeff's: 0.00032 Cosine: 0.870 > 0.500 Length: 1.016 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00621171 RMS(Int)= 0.00001635 Iteration 2 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89074 0.00007 -0.00020 0.00001 -0.00019 2.89055 R2 2.56935 -0.00006 0.00023 0.00000 0.00023 2.56958 R3 2.27912 0.00001 -0.00003 -0.00001 -0.00004 2.27908 R4 2.92508 -0.00004 0.00041 0.00017 0.00058 2.92566 R5 2.68511 -0.00001 0.00008 0.00001 0.00010 2.68520 R6 2.07976 0.00000 -0.00001 -0.00002 -0.00003 2.07973 R7 2.92173 0.00000 -0.00042 -0.00026 -0.00068 2.92105 R8 2.69642 -0.00003 0.00014 -0.00012 0.00002 2.69644 R9 2.06485 0.00000 0.00002 0.00002 0.00003 2.06489 R10 2.90722 -0.00002 0.00005 -0.00003 0.00003 2.90725 R11 2.67839 -0.00001 0.00014 0.00005 0.00019 2.67858 R12 2.07285 0.00001 -0.00001 0.00003 0.00002 2.07287 R13 2.87803 -0.00001 0.00003 -0.00001 0.00002 2.87805 R14 2.68488 0.00004 -0.00022 0.00005 -0.00017 2.68471 R15 2.08326 -0.00001 -0.00001 -0.00003 -0.00004 2.08322 R16 2.74875 -0.00006 0.00047 -0.00002 0.00045 2.74919 R17 2.06914 0.00000 0.00000 0.00001 0.00001 2.06915 R18 2.06260 0.00001 -0.00005 -0.00000 -0.00006 2.06254 R19 1.84380 0.00004 -0.00004 0.00001 -0.00003 1.84377 R20 1.83458 -0.00001 0.00004 -0.00000 0.00003 1.83462 R21 1.84758 -0.00003 0.00005 -0.00002 0.00003 1.84761 R22 1.84126 -0.00001 -0.00000 -0.00003 -0.00003 1.84123 R23 1.83543 -0.00000 0.00002 0.00000 0.00002 1.83545 R24 3.02813 -0.00023 0.00067 -0.00001 0.00066 3.02879 R25 2.78818 0.00004 -0.00001 0.00001 -0.00000 2.78817 R26 3.05767 0.00018 -0.00084 -0.00013 -0.00097 3.05671 R27 3.05822 0.00008 -0.00009 0.00006 -0.00003 3.05819 R28 1.83492 0.00000 0.00002 -0.00004 -0.00001 1.83490 R29 1.83501 0.00001 0.00002 -0.00001 0.00001 1.83502 A1 1.95062 0.00001 -0.00010 -0.00001 -0.00012 1.95050 A2 2.18062 -0.00003 0.00024 -0.00001 0.00023 2.18085 A3 2.15122 0.00002 -0.00014 0.00002 -0.00012 2.15110 A4 1.92280 -0.00001 0.00028 0.00008 0.00037 1.92317 A5 1.96914 0.00001 -0.00005 -0.00004 -0.00009 1.96905 A6 1.84748 -0.00000 -0.00008 -0.00002 -0.00011 1.84738 A7 1.88480 -0.00002 0.00031 0.00010 0.00041 1.88521 A8 1.90476 0.00001 -0.00018 0.00002 -0.00016 1.90460 A9 1.93437 0.00000 -0.00029 -0.00014 -0.00044 1.93393 A10 1.98634 -0.00001 -0.00030 -0.00018 -0.00048 1.98586 A11 1.89433 -0.00000 0.00011 0.00006 0.00017 1.89449 A12 1.88822 0.00000 0.00022 0.00003 0.00024 1.88847 A13 1.90685 0.00001 -0.00021 0.00001 -0.00020 1.90665 A14 1.89115 -0.00000 0.00009 -0.00004 0.00005 1.89120 A15 1.89510 0.00000 0.00012 0.00014 0.00026 1.89536 A16 1.92557 0.00000 0.00023 0.00009 0.00032 1.92589 A17 1.94074 0.00001 -0.00015 -0.00001 -0.00016 1.94058 A18 1.91472 -0.00000 -0.00009 -0.00009 -0.00018 1.91454 A19 1.93139 -0.00001 0.00014 -0.00000 0.00013 1.93152 A20 1.88114 0.00000 -0.00005 0.00005 -0.00000 1.88114 A21 1.86843 0.00000 -0.00008 -0.00005 -0.00013 1.86830 A22 1.94158 0.00001 -0.00021 -0.00004 -0.00025 1.94134 A23 1.86888 -0.00001 0.00008 0.00005 0.00013 1.86901 A24 1.89822 0.00001 -0.00008 -0.00001 -0.00009 1.89814 A25 1.92982 0.00000 0.00015 -0.00005 0.00010 1.92992 A26 1.89303 -0.00000 -0.00001 0.00003 0.00002 1.89305 A27 1.93238 0.00000 0.00007 0.00001 0.00007 1.93246 A28 1.84796 0.00000 -0.00008 -0.00000 -0.00008 1.84788 A29 1.93249 0.00000 0.00009 -0.00002 0.00007 1.93256 A30 1.94686 -0.00001 0.00007 0.00001 0.00008 1.94695 A31 1.89780 -0.00000 -0.00015 -0.00006 -0.00021 1.89760 A32 1.91706 0.00000 0.00001 0.00006 0.00006 1.91712 A33 1.91987 0.00000 0.00005 0.00001 0.00006 1.91993 A34 1.86593 -0.00000 0.00005 0.00003 0.00008 1.86601 A35 1.88757 -0.00000 -0.00008 -0.00003 -0.00012 1.88745 A36 1.82505 0.00002 0.00013 0.00007 0.00020 1.82525 A37 1.82813 0.00000 0.00004 0.00017 0.00021 1.82834 A38 1.86249 -0.00001 0.00001 -0.00001 -0.00001 1.86249 A39 2.13007 0.00008 -0.00077 0.00004 -0.00074 2.12933 A40 1.98416 0.00004 -0.00009 -0.00005 -0.00014 1.98402 A41 1.81751 -0.00004 -0.00019 -0.00021 -0.00041 1.81711 A42 1.81791 0.00000 0.00018 0.00026 0.00043 1.81834 A43 2.02287 -0.00002 0.00021 0.00018 0.00038 2.02325 A44 2.02328 -0.00004 -0.00004 -0.00013 -0.00017 2.02311 A45 1.76954 0.00005 -0.00006 -0.00005 -0.00011 1.76944 A46 1.90809 -0.00004 0.00042 -0.00000 0.00042 1.90851 A47 1.90825 -0.00004 0.00020 -0.00009 0.00011 1.90836 D1 -2.29345 0.00001 -0.00203 -0.00043 -0.00246 -2.29591 D2 -0.18563 -0.00001 -0.00147 -0.00027 -0.00174 -0.18737 D3 1.93270 0.00000 -0.00191 -0.00049 -0.00240 1.93030 D4 0.88813 0.00001 -0.00204 -0.00030 -0.00234 0.88579 D5 2.99595 -0.00001 -0.00148 -0.00014 -0.00162 2.99433 D6 -1.16891 0.00000 -0.00193 -0.00036 -0.00228 -1.17119 D7 -3.10358 -0.00002 0.00094 -0.00018 0.00076 -3.10281 D8 -0.00118 -0.00002 0.00096 -0.00031 0.00066 -0.00052 D9 -2.71381 0.00000 0.00369 0.00114 0.00483 -2.70897 D10 1.44220 -0.00000 0.00408 0.00121 0.00529 1.44749 D11 -0.61102 -0.00000 0.00377 0.00099 0.00476 -0.60626 D12 1.41171 0.00000 0.00337 0.00107 0.00444 1.41615 D13 -0.71547 -0.00000 0.00376 0.00114 0.00490 -0.71057 D14 -2.76868 -0.00000 0.00345 0.00092 0.00437 -2.76431 D15 -0.69245 0.00000 0.00364 0.00118 0.00482 -0.68763 D16 -2.81963 -0.00001 0.00404 0.00124 0.00528 -2.81435 D17 1.41034 -0.00001 0.00372 0.00103 0.00475 1.41509 D18 0.44985 0.00002 -0.00245 -0.00063 -0.00308 0.44677 D19 2.57921 0.00001 -0.00191 -0.00048 -0.00239 2.57682 D20 -1.61844 0.00001 -0.00211 -0.00048 -0.00259 -1.62103 D21 2.79917 -0.00000 0.00464 0.00174 0.00637 2.80554 D22 -1.33417 -0.00000 0.00487 0.00180 0.00666 -1.32751 D23 0.72931 -0.00000 0.00461 0.00167 0.00629 0.73560 D24 -1.36378 0.00000 0.00442 0.00169 0.00611 -1.35767 D25 0.78606 -0.00000 0.00465 0.00176 0.00640 0.79246 D26 2.84954 -0.00000 0.00439 0.00163 0.00602 2.85557 D27 0.69802 0.00001 0.00449 0.00185 0.00634 0.70436 D28 2.84786 0.00000 0.00472 0.00191 0.00663 2.85449 D29 -1.37184 0.00000 0.00447 0.00179 0.00625 -1.36559 D30 0.44196 0.00000 -0.00345 -0.00147 -0.00492 0.43704 D31 -1.73307 0.00001 -0.00301 -0.00129 -0.00430 -1.73737 D32 2.49079 0.00000 -0.00306 -0.00133 -0.00440 2.48639 D33 3.06522 0.00000 0.00015 0.00016 0.00032 3.06554 D34 -1.10754 0.00000 0.00026 0.00012 0.00038 -1.10716 D35 0.98131 -0.00000 0.00035 0.00015 0.00050 0.98181 D36 0.90994 -0.00000 0.00009 0.00011 0.00020 0.91014 D37 3.02037 -0.00000 0.00020 0.00006 0.00026 3.02063 D38 -1.17396 -0.00000 0.00029 0.00009 0.00038 -1.17359 D39 -1.12770 0.00000 0.00015 0.00014 0.00029 -1.12741 D40 0.98272 0.00000 0.00026 0.00009 0.00035 0.98307 D41 3.07158 -0.00000 0.00034 0.00012 0.00046 3.07204 D42 -0.74549 0.00000 -0.00118 -0.00033 -0.00151 -0.74700 D43 1.40101 0.00001 -0.00090 -0.00021 -0.00111 1.39990 D44 -2.83670 0.00001 -0.00094 -0.00018 -0.00112 -2.83781 D45 3.09194 -0.00000 -0.00055 -0.00001 -0.00056 3.09137 D46 1.03786 -0.00001 -0.00038 0.00007 -0.00031 1.03755 D47 -1.10642 -0.00000 -0.00056 0.00006 -0.00049 -1.10691 D48 1.01767 0.00000 -0.00062 -0.00002 -0.00064 1.01704 D49 -1.03641 0.00000 -0.00044 0.00006 -0.00038 -1.03679 D50 3.10251 0.00000 -0.00062 0.00005 -0.00057 3.10194 D51 -1.10425 0.00000 -0.00079 -0.00002 -0.00081 -1.10506 D52 3.12485 0.00000 -0.00061 0.00006 -0.00055 3.12430 D53 0.98058 0.00000 -0.00079 0.00005 -0.00073 0.97985 D54 -3.07840 -0.00000 0.00220 0.00041 0.00261 -3.07579 D55 -0.96054 -0.00000 0.00209 0.00037 0.00245 -0.95809 D56 1.13799 -0.00001 0.00221 0.00039 0.00260 1.14059 D57 -3.14128 -0.00000 -0.00253 -0.00147 -0.00400 3.13791 D58 -1.06414 0.00000 -0.00254 -0.00152 -0.00406 -1.06820 D59 1.03758 0.00000 -0.00257 -0.00151 -0.00408 1.03350 D60 3.12530 -0.00002 0.00275 0.00119 0.00394 3.12924 D61 0.90804 -0.00000 0.00270 0.00115 0.00385 0.91189 D62 -0.93980 -0.00005 0.00276 0.00119 0.00395 -0.93585 D63 2.08381 0.00005 0.00409 0.00334 0.00742 2.09123 D64 -0.10915 0.00004 0.00422 0.00345 0.00767 -0.10147 D65 -2.31545 0.00006 0.00419 0.00354 0.00773 -2.30772 D66 -2.03625 0.00003 0.00603 0.00415 0.01019 -2.02606 D67 0.15729 0.00006 0.00602 0.00421 0.01023 0.16752 D68 2.36332 0.00005 0.00621 0.00432 0.01053 2.37385 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.023017 0.001800 NO RMS Displacement 0.006215 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529614 0.000000 3 C 2.524131 1.548195 0.000000 4 C 3.877627 2.591585 1.545753 0.000000 5 C 4.939455 3.906817 2.531757 1.538450 0.000000 6 C 6.289070 5.102910 3.888721 2.526515 1.522999 7 O 1.359766 2.393846 3.568579 4.918321 6.085624 8 O 1.206037 2.430644 2.976650 4.289843 5.068019 9 O 2.458582 1.420948 2.403476 3.170980 4.602374 10 O 3.132736 2.416246 1.426894 2.424710 3.095270 11 O 4.623605 3.169664 2.445864 1.417446 2.432146 12 O 4.848696 4.147455 2.898426 2.381082 1.420689 13 O 7.278653 6.257064 4.907405 3.763467 2.376598 14 P 8.822636 7.735927 6.444805 5.185098 3.921526 15 O 9.767512 8.816671 7.443491 6.340547 4.928764 16 O 9.012615 7.870880 6.793700 5.403477 4.413308 17 O 9.266823 8.031035 6.784200 5.447246 4.417871 18 H 2.114306 1.100547 2.173615 2.687079 4.036032 19 H 2.555996 2.155853 1.092692 2.155746 2.599214 20 H 3.993006 2.711890 2.176103 1.096915 2.144939 21 H 5.161761 4.240697 2.723194 2.161643 1.102393 22 H 6.422286 5.207758 4.225230 2.775126 2.167680 23 H 6.674962 5.369440 4.211325 2.817769 2.175324 24 H 1.890214 3.229030 4.288316 5.700498 6.760854 25 H 2.420499 1.954674 3.187880 4.103830 5.519686 26 H 3.063503 2.285217 1.922050 2.871610 3.835851 27 H 4.604267 3.274644 2.433030 1.913639 2.715955 28 H 5.738637 5.096460 3.785283 3.223215 1.937879 29 H 9.640072 8.575813 7.503804 6.173567 5.126367 30 H 9.958369 8.760350 7.450418 6.196790 5.095651 6 7 8 9 10 6 C 0.000000 7 O 7.406878 0.000000 8 O 6.468346 2.258710 0.000000 9 O 5.632544 2.596261 3.596631 0.000000 10 O 4.407202 3.801303 3.708729 2.616425 0.000000 11 O 2.858842 5.388694 5.298115 3.104389 2.730170 12 O 2.420491 6.140137 4.641148 5.185311 3.745388 13 O 1.454811 8.456178 7.282367 6.893744 5.306192 14 P 2.675202 9.993287 8.838457 8.297351 6.824303 15 O 3.934499 10.973776 9.652875 9.466428 7.751488 16 O 3.045595 10.208289 9.030315 8.472799 7.440081 17 O 3.059726 10.309928 9.478793 8.322925 6.954721 18 H 5.047266 3.017412 2.763979 2.083567 3.340241 19 H 4.076665 3.788964 2.530670 3.306886 2.055341 20 H 2.777489 5.084310 4.339358 3.433589 3.352985 21 H 2.144357 6.208548 5.315306 4.792037 2.757032 22 H 1.094948 7.570840 6.579319 5.802699 5.009529 23 H 1.091451 7.665108 7.022049 5.627109 4.484169 24 H 8.137770 0.975681 2.306106 3.568804 4.506514 25 H 6.588932 2.054296 3.625426 0.970837 3.320002 26 H 5.021534 3.419287 3.906579 1.959986 0.977712 27 H 3.338225 5.248414 5.327194 3.026668 2.175019 28 H 2.523735 7.028738 5.447767 6.107135 4.458118 29 H 3.869922 10.878830 9.560730 9.267358 8.203720 30 H 3.859686 10.981615 10.157202 9.021527 7.485327 11 12 13 14 15 11 O 0.000000 12 O 3.634745 0.000000 13 O 4.215221 2.761767 0.000000 14 P 5.424482 4.275937 1.602768 0.000000 15 O 6.703027 5.030524 2.577787 1.475437 0.000000 16 O 5.670663 4.622947 2.539597 1.617539 2.622982 17 O 5.258822 5.197756 2.541443 1.618324 2.623548 18 H 3.350099 4.143979 6.254725 7.649735 8.784503 19 H 3.349899 2.423067 4.849670 6.433538 7.274538 20 H 2.030740 2.571030 4.056194 5.352666 6.562567 21 H 2.739484 2.083729 2.625007 4.155540 4.997739 22 H 3.177756 2.690449 2.082811 2.935565 4.260329 23 H 2.583371 3.371934 2.094209 2.937162 4.276223 24 H 6.279921 6.662335 9.106127 10.667427 11.575998 25 H 4.067344 6.002808 7.836713 9.255670 10.410742 26 H 2.822058 4.574694 6.052477 7.517343 8.529110 27 H 0.974336 3.962729 4.529938 5.787951 6.970351 28 H 4.343515 0.971280 2.311746 3.738112 4.272656 29 H 6.555659 5.118166 3.178187 2.144774 2.619123 30 H 5.979690 5.861198 3.153961 2.145423 2.623707 16 17 18 19 20 16 O 0.000000 17 O 2.503706 0.000000 18 H 7.559588 8.017055 0.000000 19 H 6.814175 7.011137 2.624265 0.000000 20 H 5.243344 5.730710 2.346501 2.609837 0.000000 21 H 4.989785 4.496670 4.624798 2.791837 3.052782 22 H 2.685867 3.447162 4.917565 4.403214 2.577709 23 H 3.405694 2.702434 5.395499 4.626832 3.211767 24 H 10.899774 11.071723 3.775180 4.306933 5.848729 25 H 9.411112 9.293450 2.544519 3.950082 4.294911 26 H 8.056607 7.507551 3.277229 2.758307 3.686881 27 H 6.263911 5.536434 3.746388 3.370253 2.796802 28 H 4.245178 4.851087 5.114450 3.260798 3.446665 29 H 0.970990 3.226630 8.223218 7.419273 5.956885 30 H 3.247835 0.971053 8.822868 7.651459 6.574021 21 22 23 24 25 21 H 0.000000 22 H 3.064230 0.000000 23 H 2.471424 1.791038 0.000000 24 H 6.858109 8.303933 8.465605 0.000000 25 H 5.686788 6.732460 6.597845 3.007073 0.000000 26 H 3.581274 5.548392 4.960771 4.219874 2.589633 27 H 2.626973 3.889751 2.971392 6.126173 3.953417 28 H 2.344521 2.882701 3.522525 7.510098 6.933606 29 H 5.706728 3.473218 4.333336 11.525818 10.191411 30 H 5.003720 4.358646 3.475090 11.729047 9.988242 26 27 28 29 30 26 H 0.000000 27 H 2.213364 0.000000 28 H 5.340787 4.619637 0.000000 29 H 8.863195 7.154300 4.633025 0.000000 30 H 8.055469 6.139919 5.427998 3.809500 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.549984 -0.800320 0.192574 2 6 0 -3.455797 0.198628 0.572805 3 6 0 -2.193123 -0.037308 -0.291427 4 6 0 -0.884713 0.452828 0.369770 5 6 0 0.331916 -0.221583 -0.287354 6 6 0 1.636855 0.325976 0.275530 7 8 0 -5.747012 -0.186006 -0.004162 8 8 0 -4.398862 -1.994336 0.115021 9 8 0 -3.859623 1.550117 0.401069 10 8 0 -2.367161 0.629608 -1.540811 11 8 0 -0.772816 1.864117 0.299809 12 8 0 0.224397 -1.615242 -0.033360 13 8 0 2.697693 -0.432998 -0.368718 14 15 0 4.246120 -0.163033 -0.055096 15 8 0 5.164054 -1.047897 -0.797609 16 8 0 4.340921 -0.239070 1.557872 17 8 0 4.431788 1.424034 -0.311451 18 1 0 -3.214771 -0.006422 1.626875 19 1 0 -2.103221 -1.110085 -0.478629 20 1 0 -0.883950 0.182525 1.432859 21 1 0 0.306971 -0.019490 -1.370777 22 1 0 1.692527 0.160053 1.356401 23 1 0 1.754460 1.388284 0.054314 24 1 0 -6.395689 -0.886306 -0.206032 25 1 0 -4.827103 1.587934 0.472324 26 1 0 -3.003161 1.347303 -1.350183 27 1 0 -1.056514 2.091044 -0.604266 28 1 0 1.024642 -2.028067 -0.397459 29 1 0 4.952072 -0.949845 1.811080 30 1 0 5.043988 1.560615 -1.052734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221744 0.1383602 0.1320625 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4284073184 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09935174 A.U. after 10 cycles Convg = 0.3104D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000411953 RMS 0.000058503 Step number 29 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 3.62D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00053 0.00168 0.00317 0.00354 Eigenvalues --- 0.00437 0.00664 0.00985 0.01233 0.01452 Eigenvalues --- 0.02123 0.02658 0.03848 0.03914 0.04394 Eigenvalues --- 0.04516 0.04654 0.04917 0.05066 0.05110 Eigenvalues --- 0.05517 0.05634 0.05786 0.06035 0.06644 Eigenvalues --- 0.07304 0.07341 0.07566 0.08479 0.11606 Eigenvalues --- 0.12431 0.13641 0.14270 0.14721 0.15586 Eigenvalues --- 0.15999 0.16037 0.16207 0.16352 0.16811 Eigenvalues --- 0.17074 0.17328 0.17852 0.19617 0.19905 Eigenvalues --- 0.20315 0.21049 0.21222 0.21497 0.21903 Eigenvalues --- 0.22671 0.23498 0.24516 0.25515 0.27039 Eigenvalues --- 0.28334 0.28575 0.30724 0.34109 0.34229 Eigenvalues --- 0.34259 0.34403 0.34432 0.34582 0.36043 Eigenvalues --- 0.39318 0.41125 0.41812 0.42768 0.43020 Eigenvalues --- 0.47975 0.51307 0.51405 0.51813 0.52098 Eigenvalues --- 0.55310 0.72694 0.77201 0.77636 0.92705 Eigenvalues --- 0.95794 0.97397 1.01945 1.250321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.95088 -3.90328 2.19303 -0.55682 0.31620 Cosine: 0.972 > 0.500 Length: 1.441 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00435001 RMS(Int)= 0.00002618 Iteration 2 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89055 0.00009 -0.00001 -0.00007 -0.00008 2.89047 R2 2.56958 -0.00011 0.00011 -0.00001 0.00010 2.56969 R3 2.27908 0.00003 -0.00002 -0.00001 -0.00003 2.27905 R4 2.92566 -0.00006 0.00013 0.00023 0.00036 2.92602 R5 2.68520 -0.00002 0.00000 0.00004 0.00004 2.68524 R6 2.07973 0.00000 0.00001 -0.00002 -0.00001 2.07973 R7 2.92105 0.00002 -0.00027 -0.00022 -0.00049 2.92056 R8 2.69644 -0.00004 0.00004 -0.00006 -0.00002 2.69641 R9 2.06489 0.00000 0.00002 0.00002 0.00003 2.06492 R10 2.90725 -0.00003 0.00000 0.00000 0.00001 2.90726 R11 2.67858 -0.00003 0.00006 0.00008 0.00014 2.67872 R12 2.07287 0.00001 0.00001 0.00001 0.00002 2.07289 R13 2.87805 -0.00000 -0.00001 0.00003 0.00001 2.87806 R14 2.68471 0.00007 -0.00008 0.00000 -0.00008 2.68463 R15 2.08322 -0.00001 -0.00003 -0.00002 -0.00004 2.08318 R16 2.74919 -0.00015 0.00031 0.00000 0.00032 2.74951 R17 2.06915 0.00000 -0.00002 0.00001 -0.00001 2.06914 R18 2.06254 0.00002 -0.00002 -0.00001 -0.00004 2.06251 R19 1.84377 0.00005 -0.00001 -0.00002 -0.00003 1.84374 R20 1.83462 -0.00001 0.00001 0.00001 0.00002 1.83463 R21 1.84761 -0.00004 -0.00001 0.00001 0.00000 1.84761 R22 1.84123 -0.00001 -0.00002 -0.00002 -0.00004 1.84119 R23 1.83545 -0.00001 0.00001 0.00001 0.00002 1.83547 R24 3.02879 -0.00040 -0.00012 -0.00002 -0.00014 3.02865 R25 2.78817 0.00004 0.00005 0.00000 0.00006 2.78823 R26 3.05671 0.00041 -0.00023 -0.00023 -0.00046 3.05624 R27 3.05819 0.00015 0.00015 0.00005 0.00019 3.05838 R28 1.83490 -0.00001 0.00000 -0.00004 -0.00004 1.83487 R29 1.83502 0.00001 0.00001 -0.00001 0.00001 1.83503 A1 1.95050 0.00002 -0.00004 -0.00001 -0.00005 1.95045 A2 2.18085 -0.00005 0.00009 0.00001 0.00011 2.18096 A3 2.15110 0.00003 -0.00006 -0.00000 -0.00007 2.15104 A4 1.92317 -0.00001 0.00013 0.00009 0.00022 1.92339 A5 1.96905 0.00001 -0.00003 -0.00001 -0.00004 1.96901 A6 1.84738 -0.00000 -0.00006 -0.00004 -0.00009 1.84728 A7 1.88521 -0.00002 0.00011 0.00011 0.00022 1.88544 A8 1.90460 0.00001 -0.00004 -0.00003 -0.00007 1.90453 A9 1.93393 0.00001 -0.00013 -0.00012 -0.00025 1.93368 A10 1.98586 -0.00001 -0.00017 -0.00021 -0.00038 1.98548 A11 1.89449 -0.00000 0.00008 0.00006 0.00014 1.89463 A12 1.88847 -0.00000 0.00003 0.00007 0.00010 1.88856 A13 1.90665 0.00002 -0.00004 -0.00004 -0.00008 1.90657 A14 1.89120 -0.00001 0.00002 0.00004 0.00006 1.89126 A15 1.89536 -0.00000 0.00010 0.00010 0.00019 1.89555 A16 1.92589 0.00000 0.00011 0.00012 0.00023 1.92613 A17 1.94058 0.00001 -0.00003 -0.00005 -0.00008 1.94050 A18 1.91454 -0.00001 -0.00004 -0.00008 -0.00012 1.91442 A19 1.93152 -0.00002 0.00004 0.00005 0.00009 1.93162 A20 1.88114 0.00000 -0.00001 0.00001 -0.00000 1.88114 A21 1.86830 0.00000 -0.00008 -0.00005 -0.00013 1.86816 A22 1.94134 0.00002 -0.00012 -0.00002 -0.00015 1.94119 A23 1.86901 -0.00002 0.00000 0.00005 0.00005 1.86907 A24 1.89814 0.00001 0.00001 -0.00005 -0.00004 1.89809 A25 1.92992 0.00000 0.00007 -0.00001 0.00006 1.92998 A26 1.89305 -0.00001 -0.00001 0.00003 0.00002 1.89308 A27 1.93246 0.00000 0.00005 -0.00000 0.00005 1.93251 A28 1.84788 0.00001 -0.00008 0.00000 -0.00008 1.84780 A29 1.93256 0.00000 0.00009 -0.00003 0.00006 1.93262 A30 1.94695 -0.00001 0.00000 0.00004 0.00004 1.94699 A31 1.89760 -0.00000 -0.00014 -0.00007 -0.00021 1.89739 A32 1.91712 0.00000 -0.00005 0.00002 -0.00002 1.91710 A33 1.91993 0.00000 0.00016 0.00003 0.00019 1.92012 A34 1.86601 -0.00000 0.00002 0.00003 0.00004 1.86605 A35 1.88745 -0.00000 -0.00006 0.00005 -0.00002 1.88744 A36 1.82525 0.00003 0.00014 0.00007 0.00021 1.82546 A37 1.82834 0.00001 0.00006 0.00012 0.00018 1.82852 A38 1.86249 -0.00001 0.00001 0.00002 0.00003 1.86251 A39 2.12933 0.00014 -0.00017 0.00000 -0.00017 2.12916 A40 1.98402 0.00003 0.00109 0.00004 0.00113 1.98515 A41 1.81711 -0.00004 -0.00087 -0.00028 -0.00115 1.81595 A42 1.81834 0.00002 -0.00063 0.00032 -0.00031 1.81804 A43 2.02325 -0.00001 -0.00055 0.00013 -0.00042 2.02282 A44 2.02311 -0.00005 -0.00074 -0.00028 -0.00102 2.02209 A45 1.76944 0.00004 0.00169 0.00010 0.00179 1.77123 A46 1.90851 -0.00006 -0.00006 -0.00004 -0.00010 1.90841 A47 1.90836 -0.00005 -0.00017 -0.00017 -0.00033 1.90803 D1 -2.29591 0.00002 -0.00153 -0.00027 -0.00179 -2.29770 D2 -0.18737 -0.00000 -0.00131 -0.00007 -0.00138 -0.18875 D3 1.93030 0.00001 -0.00152 -0.00025 -0.00177 1.92852 D4 0.88579 0.00002 -0.00136 -0.00028 -0.00164 0.88415 D5 2.99433 -0.00001 -0.00114 -0.00008 -0.00122 2.99310 D6 -1.17119 0.00001 -0.00135 -0.00026 -0.00162 -1.17281 D7 -3.10281 -0.00003 0.00038 -0.00004 0.00034 -3.10248 D8 -0.00052 -0.00003 0.00022 -0.00003 0.00019 -0.00034 D9 -2.70897 0.00001 0.00137 0.00174 0.00311 -2.70587 D10 1.44749 -0.00001 0.00148 0.00189 0.00337 1.45086 D11 -0.60626 -0.00001 0.00131 0.00170 0.00301 -0.60325 D12 1.41615 0.00001 0.00124 0.00162 0.00287 1.41902 D13 -0.71057 -0.00000 0.00135 0.00177 0.00313 -0.70744 D14 -2.76431 -0.00000 0.00118 0.00159 0.00277 -2.76154 D15 -0.68763 0.00001 0.00135 0.00172 0.00308 -0.68456 D16 -2.81435 -0.00001 0.00146 0.00187 0.00334 -2.81101 D17 1.41509 -0.00001 0.00129 0.00169 0.00298 1.41807 D18 0.44677 0.00003 -0.00024 -0.00098 -0.00122 0.44555 D19 2.57682 0.00001 -0.00001 -0.00080 -0.00081 2.57601 D20 -1.62103 0.00002 -0.00007 -0.00084 -0.00091 -1.62193 D21 2.80554 -0.00000 0.00215 0.00195 0.00410 2.80965 D22 -1.32751 -0.00001 0.00226 0.00207 0.00433 -1.32318 D23 0.73560 -0.00000 0.00212 0.00192 0.00404 0.73964 D24 -1.35767 0.00000 0.00210 0.00186 0.00396 -1.35371 D25 0.79246 -0.00001 0.00222 0.00197 0.00419 0.79665 D26 2.85557 -0.00000 0.00207 0.00183 0.00390 2.85947 D27 0.70436 0.00001 0.00221 0.00197 0.00418 0.70854 D28 2.85449 -0.00000 0.00232 0.00209 0.00441 2.85890 D29 -1.36559 0.00001 0.00218 0.00194 0.00412 -1.36147 D30 0.43704 0.00002 -0.00166 -0.00153 -0.00319 0.43385 D31 -1.73737 0.00002 -0.00148 -0.00128 -0.00276 -1.74013 D32 2.48639 0.00002 -0.00153 -0.00136 -0.00290 2.48350 D33 3.06554 0.00001 -0.00006 0.00035 0.00029 3.06583 D34 -1.10716 0.00000 -0.00004 0.00036 0.00031 -1.10685 D35 0.98181 -0.00000 0.00003 0.00036 0.00038 0.98219 D36 0.91014 -0.00000 -0.00013 0.00030 0.00017 0.91031 D37 3.02063 -0.00000 -0.00011 0.00030 0.00019 3.02082 D38 -1.17359 -0.00001 -0.00004 0.00030 0.00026 -1.17333 D39 -1.12741 0.00000 -0.00005 0.00033 0.00028 -1.12713 D40 0.98307 0.00000 -0.00004 0.00033 0.00030 0.98337 D41 3.07204 -0.00000 0.00003 0.00033 0.00037 3.07241 D42 -0.74700 0.00001 -0.00066 -0.00054 -0.00120 -0.74820 D43 1.39990 0.00001 -0.00051 -0.00038 -0.00089 1.39901 D44 -2.83781 0.00001 -0.00055 -0.00038 -0.00092 -2.83874 D45 3.09137 -0.00001 -0.00010 -0.00006 -0.00016 3.09122 D46 1.03755 -0.00001 0.00007 0.00004 0.00010 1.03765 D47 -1.10691 -0.00001 -0.00020 -0.00001 -0.00021 -1.10712 D48 1.01704 0.00001 -0.00007 -0.00010 -0.00017 1.01687 D49 -1.03679 0.00000 0.00010 -0.00000 0.00009 -1.03669 D50 3.10194 0.00001 -0.00017 -0.00005 -0.00022 3.10172 D51 -1.10506 0.00001 -0.00017 -0.00011 -0.00028 -1.10534 D52 3.12430 0.00000 -0.00001 -0.00001 -0.00002 3.12428 D53 0.97985 0.00001 -0.00028 -0.00006 -0.00034 0.97951 D54 -3.07579 -0.00002 0.00127 0.00061 0.00188 -3.07391 D55 -0.95809 -0.00001 0.00117 0.00061 0.00177 -0.95631 D56 1.14059 -0.00001 0.00124 0.00064 0.00188 1.14246 D57 3.13791 0.00000 -0.00091 -0.00175 -0.00266 3.13525 D58 -1.06820 0.00001 -0.00092 -0.00182 -0.00274 -1.07094 D59 1.03350 0.00001 -0.00084 -0.00181 -0.00265 1.03085 D60 3.12924 -0.00004 0.00021 0.00141 0.00162 3.13086 D61 0.91189 -0.00003 0.00085 0.00143 0.00228 0.91417 D62 -0.93585 -0.00007 -0.00049 0.00131 0.00082 -0.93503 D63 2.09123 0.00005 0.01269 0.00513 0.01781 2.10905 D64 -0.10147 0.00004 0.01231 0.00521 0.01752 -0.08395 D65 -2.30772 0.00008 0.01232 0.00542 0.01773 -2.28999 D66 -2.02606 0.00004 -0.00741 0.00490 -0.00251 -2.02858 D67 0.16752 0.00007 -0.00698 0.00502 -0.00196 0.16556 D68 2.37385 0.00006 -0.00686 0.00508 -0.00178 2.37208 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.019789 0.001800 NO RMS Displacement 0.004347 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529572 0.000000 3 C 2.524446 1.548385 0.000000 4 C 3.876728 2.591206 1.545493 0.000000 5 C 4.940109 3.907462 2.531754 1.538454 0.000000 6 C 6.288823 5.102857 3.888558 2.526398 1.523006 7 O 1.359820 2.393818 3.569573 4.918557 6.086678 8 O 1.206022 2.430659 2.976458 4.287875 5.068442 9 O 2.458532 1.420968 2.403844 3.172542 4.602848 10 O 3.135258 2.416513 1.426881 2.424412 3.092772 11 O 4.621678 3.166679 2.445637 1.417520 2.432287 12 O 4.850193 4.150075 2.898383 2.381097 1.420645 13 O 7.279501 6.257779 4.907485 3.763498 2.376665 14 P 8.823356 7.736435 6.444670 5.184985 3.921456 15 O 9.770517 8.818951 7.444755 6.341537 4.929917 16 O 9.012725 7.871957 6.793589 5.403453 4.413028 17 O 9.264670 8.028177 6.781775 5.445274 4.416021 18 H 2.114197 1.100544 2.173729 2.685517 4.037209 19 H 2.555528 2.156105 1.092710 2.155578 2.600885 20 H 3.991200 2.712665 2.175791 1.096924 2.144946 21 H 5.163364 4.240748 2.723431 2.161597 1.102371 22 H 6.421270 5.208131 4.224952 2.775074 2.167726 23 H 6.674372 5.368299 4.211255 2.817747 2.175348 24 H 1.890278 3.229002 4.289270 5.700400 6.761943 25 H 2.420150 1.954687 3.188029 4.105093 5.520064 26 H 3.064887 2.284864 1.922187 2.872766 3.834541 27 H 4.603764 3.271711 2.433450 1.913812 2.715779 28 H 5.741189 5.099365 3.785857 3.223189 1.937866 29 H 9.653263 8.588782 7.514775 6.183314 5.136089 30 H 9.957360 8.758212 7.448967 6.195749 5.094779 6 7 8 9 10 6 C 0.000000 7 O 7.407331 0.000000 8 O 6.467509 2.258705 0.000000 9 O 5.633241 2.596303 3.596546 0.000000 10 O 4.405430 3.804999 3.711098 2.615619 0.000000 11 O 2.858906 5.388089 5.295704 3.103424 2.731714 12 O 2.420511 6.141679 4.642037 5.187480 3.741975 13 O 1.454979 8.457344 7.283164 6.894152 5.303593 14 P 2.675156 9.994204 8.839297 8.297431 6.821126 15 O 3.935279 10.976610 9.656667 9.467265 7.748872 16 O 3.044954 10.209041 9.029408 8.475034 7.437654 17 O 3.058806 10.307972 9.477071 8.319487 6.949626 18 H 5.046829 3.016591 2.764490 2.083407 3.339963 19 H 4.077758 3.788789 2.529757 3.306811 2.055480 20 H 2.777210 5.084131 4.335120 3.438291 3.353139 21 H 2.144366 6.210114 5.317915 4.790195 2.753796 22 H 1.094941 7.570863 6.576737 5.805248 5.008244 23 H 1.091432 7.665339 7.021175 5.626636 4.483259 24 H 8.138104 0.975666 2.306122 3.568813 4.510764 25 H 6.589565 2.053653 3.625121 0.970846 3.319542 26 H 5.021128 3.421994 3.907680 1.958673 0.977713 27 H 3.337811 5.248939 5.327027 3.023407 2.177332 28 H 2.523027 7.031183 5.450324 6.109088 4.455167 29 H 3.876542 10.891950 9.574127 9.279498 8.210407 30 H 3.859744 10.980672 10.156990 9.018220 7.481076 11 12 13 14 15 11 O 0.000000 12 O 3.634870 0.000000 13 O 4.215471 2.761710 0.000000 14 P 5.423897 4.276781 1.602693 0.000000 15 O 6.703191 5.032958 2.578698 1.475466 0.000000 16 O 5.670301 4.623467 2.538205 1.617295 2.622449 17 O 5.256278 5.196990 2.541161 1.618427 2.622823 18 H 3.343662 4.149260 6.256046 7.650895 8.788151 19 H 3.350285 2.423803 4.851566 6.435419 7.278399 20 H 2.030714 2.571204 4.056065 5.352981 6.563986 21 H 2.739458 2.083711 2.625179 4.154781 4.998220 22 H 3.177941 2.690500 2.082801 2.936463 4.261769 23 H 2.583519 3.371935 2.094324 2.935983 4.275604 24 H 6.279396 6.663513 9.107415 10.668519 11.579339 25 H 4.066437 6.004828 7.837088 9.255793 10.411665 26 H 2.824737 4.572771 6.050956 7.515212 8.527150 27 H 0.974315 3.962643 4.529667 5.786349 6.969498 28 H 4.343556 0.971288 2.310934 3.738201 4.274741 29 H 6.561834 5.132105 3.183743 2.144470 2.617534 30 H 5.978220 5.861080 3.154548 2.145287 2.622125 16 17 18 19 20 16 O 0.000000 17 O 2.505430 0.000000 18 H 7.561166 8.013977 0.000000 19 H 6.814939 7.011025 2.625669 0.000000 20 H 5.243775 5.729618 2.346169 2.607928 0.000000 21 H 4.988899 4.493577 4.625336 2.795300 3.052757 22 H 2.686259 3.447979 4.917507 4.403074 2.577451 23 H 3.404272 2.700078 5.392801 4.628292 3.211564 24 H 10.900042 11.070162 3.774449 4.306627 5.847446 25 H 9.413456 9.290010 2.544694 3.949479 4.299063 26 H 8.055976 7.503211 3.276321 2.757899 3.689255 27 H 6.262657 5.532336 3.740508 3.372066 2.796961 28 H 4.244165 4.849901 5.119798 3.262983 3.446303 29 H 0.970971 3.222114 8.237684 7.432599 5.968064 30 H 3.248591 0.971057 8.820499 7.652624 6.573633 21 22 23 24 25 21 H 0.000000 22 H 3.064253 0.000000 23 H 2.471349 1.791134 0.000000 24 H 6.860431 8.303257 8.465986 0.000000 25 H 5.684991 6.734887 6.597379 3.006440 0.000000 26 H 3.578302 5.549067 4.960925 4.222918 2.588568 27 H 2.626562 3.889548 2.970929 6.127383 3.950642 28 H 2.345235 2.881523 3.521968 7.512502 6.935529 29 H 5.714408 3.482035 4.335311 11.539099 10.204073 30 H 5.001790 4.359869 3.474171 11.728752 9.984887 26 27 28 29 30 26 H 0.000000 27 H 2.215633 0.000000 28 H 5.338967 4.619696 0.000000 29 H 8.871092 7.159156 4.645447 0.000000 30 H 8.051627 6.136969 5.427584 3.802261 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.550692 -0.799046 0.193595 2 6 0 -3.456390 0.200760 0.571064 3 6 0 -2.193027 -0.038270 -0.291649 4 6 0 -0.884959 0.449924 0.371051 5 6 0 0.332013 -0.222486 -0.287497 6 6 0 1.636553 0.323540 0.277816 7 8 0 -5.747928 -0.185174 -0.003632 8 8 0 -4.399665 -1.993217 0.118515 9 8 0 -3.859898 1.551822 0.395093 10 8 0 -2.364016 0.628291 -1.541629 11 8 0 -0.773271 1.861504 0.305254 12 8 0 0.224449 -1.616876 -0.037819 13 8 0 2.697907 -0.433661 -0.368049 14 15 0 4.246116 -0.161973 -0.055230 15 8 0 5.166107 -1.042759 -0.800102 16 8 0 4.340920 -0.243227 1.557238 17 8 0 4.428774 1.425943 -0.309130 18 1 0 -3.216051 -0.000943 1.625934 19 1 0 -2.104836 -1.111364 -0.477944 20 1 0 -0.884550 0.176654 1.433391 21 1 0 0.307609 -0.017037 -1.370279 22 1 0 1.691706 0.154310 1.358193 23 1 0 1.754298 1.386455 0.059709 24 1 0 -6.396781 -0.885908 -0.203345 25 1 0 -4.827485 1.589870 0.464872 26 1 0 -3.001019 1.345655 -1.353112 27 1 0 -1.055802 2.091108 -0.598487 28 1 0 1.025707 -2.028358 -0.401233 29 1 0 4.965555 -0.943096 1.807834 30 1 0 5.041895 1.564542 -1.049282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227125 0.1383491 0.1320605 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4343385059 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.09935384 A.U. after 8 cycles Convg = 0.9490D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000552456 RMS 0.000072154 Step number 30 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.59D+00 RLast= 3.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00043 0.00155 0.00315 0.00339 Eigenvalues --- 0.00437 0.00563 0.00953 0.01194 0.01425 Eigenvalues --- 0.02118 0.02575 0.03857 0.03969 0.04387 Eigenvalues --- 0.04459 0.04639 0.04687 0.04920 0.05073 Eigenvalues --- 0.05426 0.05622 0.05788 0.06033 0.06644 Eigenvalues --- 0.07307 0.07338 0.07551 0.08489 0.11597 Eigenvalues --- 0.13093 0.13638 0.14273 0.14811 0.15611 Eigenvalues --- 0.15993 0.16029 0.16230 0.16385 0.16862 Eigenvalues --- 0.17086 0.17376 0.17859 0.19517 0.19900 Eigenvalues --- 0.20313 0.20988 0.21258 0.21524 0.22523 Eigenvalues --- 0.22937 0.23691 0.24004 0.25493 0.27036 Eigenvalues --- 0.28355 0.28490 0.30675 0.34111 0.34225 Eigenvalues --- 0.34264 0.34408 0.34438 0.34584 0.36093 Eigenvalues --- 0.38941 0.41419 0.41821 0.42716 0.43077 Eigenvalues --- 0.48237 0.51310 0.51406 0.51757 0.52097 Eigenvalues --- 0.55490 0.72292 0.77203 0.77650 0.92189 Eigenvalues --- 0.95352 0.97241 1.02188 1.298301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.22976 -0.24633 0.01657 Cosine: 0.999 > 0.840 Length: 1.079 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00749232 RMS(Int)= 0.00009134 Iteration 2 RMS(Cart)= 0.00009404 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89047 0.00010 -0.00001 0.00003 0.00002 2.89049 R2 2.56969 -0.00014 0.00002 -0.00000 0.00002 2.56971 R3 2.27905 0.00004 -0.00001 -0.00003 -0.00004 2.27901 R4 2.92602 -0.00008 0.00007 0.00048 0.00055 2.92657 R5 2.68524 -0.00002 0.00001 0.00003 0.00003 2.68527 R6 2.07973 -0.00000 -0.00000 0.00003 0.00003 2.07976 R7 2.92056 0.00005 -0.00010 -0.00086 -0.00096 2.91960 R8 2.69641 -0.00005 -0.00001 -0.00002 -0.00003 2.69638 R9 2.06492 -0.00000 0.00001 0.00007 0.00007 2.06500 R10 2.90726 -0.00003 0.00000 -0.00000 -0.00000 2.90725 R11 2.67872 -0.00004 0.00003 0.00020 0.00023 2.67896 R12 2.07289 0.00001 0.00000 0.00004 0.00005 2.07293 R13 2.87806 -0.00001 0.00000 0.00001 0.00001 2.87807 R14 2.68463 0.00008 -0.00002 -0.00012 -0.00014 2.68449 R15 2.08318 -0.00001 -0.00001 -0.00008 -0.00009 2.08309 R16 2.74951 -0.00021 0.00007 0.00055 0.00061 2.75013 R17 2.06914 0.00000 -0.00000 -0.00001 -0.00002 2.06912 R18 2.06251 0.00002 -0.00001 -0.00006 -0.00006 2.06244 R19 1.84374 0.00006 -0.00001 -0.00001 -0.00001 1.84373 R20 1.83463 -0.00001 0.00000 0.00001 0.00002 1.83465 R21 1.84761 -0.00004 -0.00000 -0.00003 -0.00003 1.84757 R22 1.84119 -0.00001 -0.00001 -0.00005 -0.00006 1.84113 R23 1.83547 -0.00001 0.00000 0.00003 0.00003 1.83550 R24 3.02865 -0.00046 -0.00004 -0.00044 -0.00048 3.02817 R25 2.78823 0.00003 0.00001 0.00016 0.00017 2.78840 R26 3.05624 0.00055 -0.00009 -0.00096 -0.00105 3.05519 R27 3.05838 0.00020 0.00005 0.00034 0.00038 3.05877 R28 1.83487 0.00000 -0.00001 -0.00007 -0.00008 1.83479 R29 1.83503 0.00002 0.00000 0.00004 0.00004 1.83507 A1 1.95045 0.00001 -0.00001 -0.00005 -0.00006 1.95040 A2 2.18096 -0.00005 0.00002 0.00013 0.00015 2.18111 A3 2.15104 0.00004 -0.00001 -0.00010 -0.00012 2.15092 A4 1.92339 -0.00001 0.00004 0.00048 0.00052 1.92391 A5 1.96901 0.00001 -0.00001 -0.00009 -0.00010 1.96892 A6 1.84728 0.00000 -0.00002 -0.00027 -0.00029 1.84699 A7 1.88544 -0.00002 0.00004 0.00023 0.00028 1.88571 A8 1.90453 0.00001 -0.00001 -0.00011 -0.00012 1.90441 A9 1.93368 0.00001 -0.00005 -0.00025 -0.00030 1.93338 A10 1.98548 0.00000 -0.00008 -0.00061 -0.00069 1.98479 A11 1.89463 -0.00001 0.00003 0.00032 0.00034 1.89497 A12 1.88856 -0.00000 0.00002 0.00002 0.00004 1.88860 A13 1.90657 0.00002 -0.00002 -0.00033 -0.00035 1.90622 A14 1.89126 -0.00001 0.00001 0.00019 0.00020 1.89146 A15 1.89555 0.00000 0.00004 0.00047 0.00051 1.89607 A16 1.92613 -0.00000 0.00005 0.00041 0.00046 1.92659 A17 1.94050 0.00002 -0.00002 -0.00023 -0.00024 1.94026 A18 1.91442 -0.00001 -0.00003 -0.00018 -0.00020 1.91421 A19 1.93162 -0.00002 0.00002 0.00013 0.00015 1.93177 A20 1.88114 0.00001 -0.00000 -0.00001 -0.00002 1.88112 A21 1.86816 0.00000 -0.00003 -0.00014 -0.00016 1.86800 A22 1.94119 0.00002 -0.00003 -0.00027 -0.00030 1.94089 A23 1.86907 -0.00002 0.00001 0.00009 0.00010 1.86917 A24 1.89809 0.00001 -0.00001 -0.00006 -0.00007 1.89802 A25 1.92998 0.00000 0.00001 0.00011 0.00012 1.93010 A26 1.89308 -0.00001 0.00001 0.00005 0.00005 1.89313 A27 1.93251 0.00000 0.00001 0.00008 0.00009 1.93260 A28 1.84780 0.00001 -0.00002 -0.00011 -0.00013 1.84767 A29 1.93262 0.00000 0.00001 0.00013 0.00014 1.93276 A30 1.94699 -0.00001 0.00001 0.00009 0.00010 1.94709 A31 1.89739 0.00000 -0.00004 -0.00045 -0.00050 1.89689 A32 1.91710 0.00000 -0.00001 -0.00002 -0.00003 1.91707 A33 1.92012 -0.00000 0.00004 0.00033 0.00038 1.92049 A34 1.86605 -0.00001 0.00001 0.00008 0.00008 1.86614 A35 1.88744 -0.00001 -0.00000 0.00002 0.00002 1.88746 A36 1.82546 0.00002 0.00004 0.00053 0.00058 1.82604 A37 1.82852 0.00000 0.00004 0.00021 0.00024 1.82876 A38 1.86251 -0.00001 0.00001 0.00004 0.00005 1.86256 A39 2.12916 0.00017 -0.00003 -0.00012 -0.00014 2.12902 A40 1.98515 0.00001 0.00026 0.00165 0.00191 1.98706 A41 1.81595 -0.00004 -0.00026 -0.00189 -0.00214 1.81381 A42 1.81804 0.00004 -0.00008 0.00025 0.00017 1.81821 A43 2.02282 0.00002 -0.00010 -0.00050 -0.00060 2.02222 A44 2.02209 -0.00003 -0.00023 -0.00197 -0.00220 2.01988 A45 1.77123 -0.00000 0.00041 0.00255 0.00297 1.77419 A46 1.90841 -0.00004 -0.00003 -0.00062 -0.00065 1.90776 A47 1.90803 -0.00003 -0.00008 -0.00112 -0.00119 1.90683 D1 -2.29770 0.00003 -0.00037 -0.00476 -0.00513 -2.30284 D2 -0.18875 -0.00000 -0.00029 -0.00419 -0.00448 -0.19323 D3 1.92852 0.00002 -0.00037 -0.00473 -0.00510 1.92343 D4 0.88415 0.00002 -0.00034 -0.00419 -0.00453 0.87962 D5 2.99310 -0.00001 -0.00025 -0.00362 -0.00387 2.98923 D6 -1.17281 0.00001 -0.00033 -0.00416 -0.00449 -1.17730 D7 -3.10248 -0.00004 0.00006 0.00074 0.00081 -3.10167 D8 -0.00034 -0.00004 0.00003 0.00019 0.00022 -0.00011 D9 -2.70587 0.00000 0.00063 0.00391 0.00454 -2.70133 D10 1.45086 -0.00002 0.00069 0.00451 0.00520 1.45606 D11 -0.60325 -0.00001 0.00061 0.00377 0.00438 -0.59887 D12 1.41902 0.00002 0.00059 0.00356 0.00415 1.42317 D13 -0.70744 -0.00000 0.00064 0.00417 0.00481 -0.70263 D14 -2.76154 0.00000 0.00056 0.00342 0.00399 -2.75756 D15 -0.68456 0.00001 0.00063 0.00379 0.00441 -0.68014 D16 -2.81101 -0.00001 0.00068 0.00439 0.00507 -2.80594 D17 1.41807 -0.00001 0.00061 0.00365 0.00425 1.42232 D18 0.44555 0.00003 -0.00023 0.00042 0.00019 0.44574 D19 2.57601 0.00001 -0.00015 0.00113 0.00098 2.57699 D20 -1.62193 0.00002 -0.00017 0.00100 0.00083 -1.62110 D21 2.80965 -0.00000 0.00084 0.00426 0.00510 2.81475 D22 -1.32318 -0.00002 0.00088 0.00456 0.00545 -1.31773 D23 0.73964 -0.00000 0.00082 0.00414 0.00497 0.74460 D24 -1.35371 0.00000 0.00081 0.00401 0.00482 -1.34889 D25 0.79665 -0.00001 0.00086 0.00431 0.00517 0.80181 D26 2.85947 0.00000 0.00080 0.00389 0.00469 2.86415 D27 0.70854 0.00001 0.00085 0.00450 0.00536 0.71390 D28 2.85890 -0.00001 0.00090 0.00480 0.00570 2.86460 D29 -1.36147 0.00000 0.00084 0.00438 0.00522 -1.35625 D30 0.43385 0.00003 -0.00065 -0.00598 -0.00663 0.42722 D31 -1.74013 0.00002 -0.00056 -0.00521 -0.00577 -1.74590 D32 2.48350 0.00002 -0.00059 -0.00552 -0.00611 2.47739 D33 3.06583 0.00001 0.00006 0.00040 0.00046 3.06630 D34 -1.10685 0.00000 0.00007 0.00044 0.00050 -1.10635 D35 0.98219 -0.00000 0.00008 0.00055 0.00063 0.98282 D36 0.91031 -0.00000 0.00004 0.00032 0.00035 0.91066 D37 3.02082 -0.00000 0.00004 0.00035 0.00039 3.02120 D38 -1.17333 -0.00001 0.00005 0.00046 0.00052 -1.17281 D39 -1.12713 0.00000 0.00006 0.00042 0.00047 -1.12666 D40 0.98337 -0.00000 0.00006 0.00045 0.00051 0.98388 D41 3.07241 -0.00001 0.00008 0.00056 0.00064 3.07305 D42 -0.74820 0.00002 -0.00025 -0.00055 -0.00080 -0.74900 D43 1.39901 0.00001 -0.00019 -0.00010 -0.00028 1.39873 D44 -2.83874 0.00001 -0.00019 -0.00012 -0.00032 -2.83905 D45 3.09122 -0.00001 -0.00003 -0.00018 -0.00020 3.09101 D46 1.03765 -0.00002 0.00003 0.00036 0.00039 1.03804 D47 -1.10712 -0.00000 -0.00004 -0.00022 -0.00026 -1.10738 D48 1.01687 0.00001 -0.00003 -0.00019 -0.00022 1.01665 D49 -1.03669 0.00000 0.00003 0.00035 0.00038 -1.03632 D50 3.10172 0.00001 -0.00004 -0.00023 -0.00027 3.10145 D51 -1.10534 0.00001 -0.00005 -0.00039 -0.00044 -1.10578 D52 3.12428 0.00000 0.00000 0.00015 0.00015 3.12443 D53 0.97951 0.00001 -0.00007 -0.00043 -0.00050 0.97901 D54 -3.07391 -0.00002 0.00039 0.00350 0.00389 -3.07002 D55 -0.95631 -0.00001 0.00037 0.00329 0.00366 -0.95265 D56 1.14246 -0.00002 0.00039 0.00348 0.00387 1.14633 D57 3.13525 0.00000 -0.00054 -0.00593 -0.00647 3.12878 D58 -1.07094 0.00001 -0.00056 -0.00607 -0.00663 -1.07758 D59 1.03085 0.00001 -0.00054 -0.00596 -0.00650 1.02435 D60 3.13086 -0.00005 0.00031 0.00367 0.00397 3.13483 D61 0.91417 -0.00006 0.00046 0.00463 0.00509 0.91926 D62 -0.93503 -0.00006 0.00012 0.00241 0.00254 -0.93249 D63 2.10905 0.00005 0.00397 0.02891 0.03288 2.14193 D64 -0.08395 0.00006 0.00390 0.02858 0.03248 -0.05147 D65 -2.28999 0.00009 0.00395 0.02946 0.03341 -2.25658 D66 -2.02858 0.00005 -0.00075 0.00742 0.00667 -2.02190 D67 0.16556 0.00007 -0.00062 0.00844 0.00782 0.17338 D68 2.37208 0.00008 -0.00058 0.00852 0.00794 2.38001 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.041289 0.001800 NO RMS Displacement 0.007483 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529581 0.000000 3 C 2.525152 1.548676 0.000000 4 C 3.875409 2.590440 1.544985 0.000000 5 C 4.941045 3.908155 2.531739 1.538453 0.000000 6 C 6.288309 5.102390 3.888211 2.526142 1.523012 7 O 1.359830 2.393788 3.572136 4.919270 6.089082 8 O 1.206002 2.430741 2.975696 4.284709 5.068316 9 O 2.458474 1.420986 2.404338 3.174538 4.603507 10 O 3.139494 2.417040 1.426865 2.423678 3.089507 11 O 4.619023 3.162471 2.445106 1.417643 2.432512 12 O 4.852125 4.153350 2.898356 2.381127 1.420573 13 O 7.280701 6.258534 4.907642 3.763550 2.376809 14 P 8.824545 7.736935 6.444332 5.184767 3.921265 15 O 9.775439 8.822343 7.446743 6.343165 4.931754 16 O 9.014365 7.874536 6.794519 5.404473 4.413309 17 O 9.260776 8.023027 6.777167 5.441710 4.412774 18 H 2.113991 1.100560 2.173908 2.683029 4.038320 19 H 2.555058 2.156417 1.092749 2.155310 2.603181 20 H 3.988285 2.713172 2.175213 1.096948 2.144951 21 H 5.165953 4.240888 2.723845 2.161511 1.102326 22 H 6.419511 5.208167 4.224485 2.775046 2.167825 23 H 6.673483 5.366429 4.211020 2.817618 2.175396 24 H 1.890338 3.229003 4.291686 5.700621 6.764366 25 H 2.420120 1.954724 3.188727 4.106646 5.520800 26 H 3.066409 2.284304 1.922566 2.875146 3.833871 27 H 4.602686 3.267155 2.433481 1.914067 2.716035 28 H 5.745033 5.103295 3.787072 3.223126 1.937848 29 H 9.678877 8.612890 7.535941 6.202051 5.154469 30 H 9.948067 8.747510 7.438546 6.187388 5.086463 6 7 8 9 10 6 C 0.000000 7 O 7.408426 0.000000 8 O 6.465689 2.258626 0.000000 9 O 5.634000 2.596668 3.596323 0.000000 10 O 4.402951 3.812872 3.713857 2.614463 0.000000 11 O 2.858966 5.387843 5.291968 3.102093 2.733020 12 O 2.420561 6.144322 4.642536 5.190292 3.737673 13 O 1.455304 8.459915 7.283579 6.894721 5.300334 14 P 2.675103 9.996237 8.840355 8.297097 6.816061 15 O 3.936632 10.982019 9.662348 9.468288 7.744898 16 O 3.044227 10.211561 9.029771 8.478839 7.434681 17 O 3.057642 10.304969 9.473429 8.313231 6.940429 18 H 5.045458 3.014262 2.765911 2.083225 3.339633 19 H 4.079239 3.789636 2.527734 3.306631 2.055865 20 H 2.776665 5.083104 4.329127 3.444175 3.353006 21 H 2.144374 6.214227 5.320682 4.787997 2.749756 22 H 1.094933 7.570629 6.572696 5.808436 5.006416 23 H 1.091398 7.666384 7.019318 5.625900 4.481814 24 H 8.139027 0.975660 2.306083 3.569099 4.519301 25 H 6.590177 2.053426 3.625184 0.970855 3.320135 26 H 5.021792 3.427221 3.907647 1.956937 0.977695 27 H 3.337919 5.250416 5.325694 3.018484 2.179290 28 H 2.521573 7.035754 5.453488 6.111903 4.452231 29 H 3.888713 10.917043 9.600960 9.301043 8.224098 30 H 3.855313 10.972030 10.148396 9.005457 7.464699 11 12 13 14 15 11 O 0.000000 12 O 3.635081 0.000000 13 O 4.215862 2.761696 0.000000 14 P 5.422408 4.278847 1.602438 0.000000 15 O 6.702850 5.037842 2.580158 1.475557 0.000000 16 O 5.670141 4.625888 2.535440 1.616737 2.621550 17 O 5.251245 5.196191 2.541293 1.618630 2.621266 18 H 3.334727 4.155843 6.257178 7.652269 8.793454 19 H 3.350668 2.424946 4.854275 6.438269 7.284483 20 H 2.030717 2.571501 4.055848 5.353992 6.566961 21 H 2.739363 2.083678 2.625476 4.152768 4.998108 22 H 3.178408 2.690545 2.082716 2.938782 4.265019 23 H 2.583661 3.371957 2.094564 2.933269 4.273854 24 H 6.279202 6.665651 9.110159 10.670916 11.585649 25 H 4.065081 6.007593 7.837741 9.255565 10.413031 26 H 2.829381 4.570869 6.050270 7.512728 8.525009 27 H 0.974285 3.962828 4.530114 5.783786 6.967989 28 H 4.343580 0.971306 2.309391 3.738733 4.278913 29 H 6.573262 5.159208 3.193369 2.143485 2.614653 30 H 5.968677 5.855464 3.151349 2.144660 2.619203 16 17 18 19 20 16 O 0.000000 17 O 2.508188 0.000000 18 H 7.564482 8.008737 0.000000 19 H 6.817553 7.009999 2.627616 0.000000 20 H 5.246178 5.728104 2.345010 2.605426 0.000000 21 H 4.987460 4.487509 4.625818 2.800014 3.052709 22 H 2.688269 3.450588 4.916570 4.402936 2.577046 23 H 3.401314 2.695718 5.388454 4.630226 3.211095 24 H 10.902038 11.067788 3.772432 4.307249 5.844951 25 H 9.417153 9.283756 2.544224 3.949132 4.303679 26 H 8.056644 7.496447 3.275215 2.757158 3.692981 27 H 6.261482 5.525292 3.731964 3.374097 2.797112 28 H 4.243250 4.848284 5.126436 3.266621 3.445499 29 H 0.970930 3.212700 8.264154 7.458390 5.990122 30 H 3.252839 0.971078 8.810731 7.646154 6.568372 21 22 23 24 25 21 H 0.000000 22 H 3.064307 0.000000 23 H 2.471266 1.791335 0.000000 24 H 6.865543 8.302048 8.467221 0.000000 25 H 5.683457 6.737499 6.596621 3.006284 0.000000 26 H 3.575605 5.551123 4.962527 4.228246 2.588103 27 H 2.626533 3.889990 2.971099 6.129703 3.946704 28 H 2.346704 2.878981 3.520879 7.517081 6.938582 29 H 5.728323 3.499122 4.338023 11.564994 10.226277 30 H 4.989334 4.360472 3.467002 11.720939 9.972110 26 27 28 29 30 26 H 0.000000 27 H 2.219396 0.000000 28 H 5.337877 4.620387 0.000000 29 H 8.887176 7.168690 4.669272 0.000000 30 H 8.037379 6.124354 5.421691 3.792265 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.551932 -0.796910 0.194420 2 6 0 -3.457117 0.203791 0.568044 3 6 0 -2.192765 -0.039548 -0.292536 4 6 0 -0.885383 0.445441 0.372683 5 6 0 0.332190 -0.224685 -0.287079 6 6 0 1.635969 0.318876 0.282362 7 8 0 -5.749988 -0.183749 -0.000089 8 8 0 -4.400821 -1.991122 0.120514 9 8 0 -3.859918 1.554334 0.386422 10 8 0 -2.358880 0.627240 -1.543034 11 8 0 -0.773549 1.857382 0.312465 12 8 0 0.223956 -1.620001 -0.043347 13 8 0 2.698277 -0.436278 -0.365058 14 15 0 4.246069 -0.160208 -0.055330 15 8 0 5.169491 -1.034341 -0.803963 16 8 0 4.342085 -0.248334 1.556146 17 8 0 4.423391 1.428871 -0.307018 18 1 0 -3.217800 0.006449 1.623987 19 1 0 -2.107263 -1.113068 -0.477858 20 1 0 -0.886103 0.168226 1.434025 21 1 0 0.309236 -0.014643 -1.368965 22 1 0 1.689833 0.144960 1.362052 23 1 0 1.754370 1.382564 0.068587 24 1 0 -6.399268 -0.884956 -0.196701 25 1 0 -4.827496 1.593198 0.456005 26 1 0 -2.998523 1.343135 -1.357996 27 1 0 -1.054781 2.090692 -0.590700 28 1 0 1.027221 -2.029804 -0.404266 29 1 0 4.991557 -0.926749 1.802409 30 1 0 5.029856 1.569319 -1.052315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235879 0.1383295 0.1320551 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4468514673 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09935970 A.U. after 10 cycles Convg = 0.5637D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000833165 RMS 0.000099626 Step number 31 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.01600 0.00000 0.00068 0.00177 0.00316 Eigenvalues --- 0.00338 0.00436 0.00877 0.01040 0.01219 Eigenvalues --- 0.01545 0.02411 0.03796 0.03878 0.04129 Eigenvalues --- 0.04398 0.04537 0.04597 0.04833 0.04988 Eigenvalues --- 0.05082 0.05566 0.05785 0.06035 0.06446 Eigenvalues --- 0.07281 0.07295 0.07439 0.08492 0.08530 Eigenvalues --- 0.11601 0.13605 0.14271 0.14399 0.15498 Eigenvalues --- 0.15974 0.15998 0.16119 0.16252 0.16730 Eigenvalues --- 0.16995 0.17264 0.17851 0.19073 0.19720 Eigenvalues --- 0.19894 0.20190 0.20851 0.21351 0.21579 Eigenvalues --- 0.22555 0.23320 0.23538 0.25477 0.26615 Eigenvalues --- 0.27794 0.28374 0.30352 0.34108 0.34222 Eigenvalues --- 0.34249 0.34388 0.34414 0.34583 0.35913 Eigenvalues --- 0.38235 0.40916 0.41798 0.42482 0.42981 Eigenvalues --- 0.48420 0.51310 0.51370 0.51671 0.51983 Eigenvalues --- 0.54747 0.68743 0.74493 0.77186 0.77994 Eigenvalues --- 0.92811 0.96074 0.97779 1.018821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.016004 Eigenvector: 1 R1 -0.00030 R2 0.00302 R3 0.00114 R4 -0.04467 R5 -0.00919 R6 -0.00276 R7 0.09811 R8 0.00010 R9 -0.00597 R10 -0.00089 R11 -0.02012 R12 -0.00289 R13 -0.01046 R14 0.01096 R15 0.00774 R16 -0.04234 R17 -0.00079 R18 0.00170 R19 -0.00133 R20 -0.00008 R21 -0.00027 R22 0.00348 R23 -0.00171 R24 -0.00154 R25 -0.01411 R26 0.06010 R27 0.03444 R28 0.00738 R29 0.00259 A1 -0.03050 A2 0.01525 A3 0.01621 A4 -0.01520 A5 -0.02870 A6 0.03065 A7 -0.02191 A8 0.01817 A9 0.01933 A10 0.04562 A11 -0.02825 A12 -0.01423 A13 0.04202 A14 -0.00500 A15 -0.04481 A16 -0.01740 A17 0.02197 A18 0.02397 A19 -0.02521 A20 -0.00488 A21 0.00196 A22 0.01372 A23 -0.00852 A24 0.01141 A25 -0.00452 A26 -0.00986 A27 -0.00169 A28 0.01608 A29 -0.01436 A30 -0.00876 A31 0.01806 A32 0.01298 A33 -0.02141 A34 -0.01050 A35 -0.01658 A36 -0.03796 A37 -0.05285 A38 0.00605 A39 0.02021 A40 -0.09272 A41 0.00981 A42 0.06218 A43 0.11039 A44 0.06838 A45 -0.17036 A46 0.10815 A47 0.09196 D1 0.10739 D2 0.04899 D3 0.07634 D4 0.08135 D5 0.02295 D6 0.05031 D7 -0.07031 D8 -0.04480 D9 -0.07748 D10 -0.14125 D11 -0.06462 D12 -0.01770 D13 -0.08147 D14 -0.00483 D15 -0.03861 D16 -0.10238 D17 -0.02575 D18 0.07849 D19 0.02531 D20 0.04529 D21 -0.06651 D22 -0.09572 D23 -0.06471 D24 -0.04132 D25 -0.07054 D26 -0.03953 D27 -0.07426 D28 -0.10348 D29 -0.07247 D30 0.25277 D31 0.18742 D32 0.19531 D33 -0.01875 D34 -0.02161 D35 -0.02220 D36 -0.01707 D37 -0.01993 D38 -0.02052 D39 -0.00274 D40 -0.00559 D41 -0.00618 D42 0.06992 D43 0.04520 D44 0.02693 D45 -0.00225 D46 -0.02554 D47 0.01848 D48 0.00253 D49 -0.02076 D50 0.02326 D51 0.01381 D52 -0.00947 D53 0.03455 D54 -0.11357 D55 -0.10484 D56 -0.12129 D57 0.02006 D58 0.02122 D59 0.01403 D60 -0.02594 D61 -0.11362 D62 0.04706 D63 0.19655 D64 0.23636 D65 0.21034 D66 0.36141 D67 0.33503 D68 0.38884 Cosine: -0.211 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.68381 -0.68381 Cosine: 0.977 > 0.970 Length: 1.504 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01054066 RMS(Int)= 0.00025411 Iteration 2 RMS(Cart)= 0.00025454 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89049 0.00009 0.00001 0.00015 0.00016 2.89064 R2 2.56971 -0.00013 0.00001 -0.00001 0.00001 2.56971 R3 2.27901 0.00008 -0.00003 0.00010 0.00007 2.27908 R4 2.92657 -0.00012 0.00038 -0.00285 -0.00247 2.92410 R5 2.68527 -0.00003 0.00002 -0.00065 -0.00063 2.68465 R6 2.07976 -0.00001 0.00002 -0.00019 -0.00017 2.07959 R7 2.91960 0.00017 -0.00066 0.00627 0.00561 2.92521 R8 2.69638 -0.00005 -0.00002 -0.00014 -0.00016 2.69622 R9 2.06500 -0.00001 0.00005 -0.00036 -0.00031 2.06468 R10 2.90725 -0.00004 -0.00000 -0.00010 -0.00010 2.90716 R11 2.67896 -0.00008 0.00016 -0.00132 -0.00116 2.67779 R12 2.07293 0.00000 0.00003 -0.00017 -0.00014 2.07280 R13 2.87807 -0.00002 0.00001 -0.00070 -0.00069 2.87738 R14 2.68449 0.00009 -0.00009 0.00082 0.00072 2.68522 R15 2.08309 0.00001 -0.00006 0.00045 0.00039 2.08349 R16 2.75013 -0.00030 0.00042 -0.00268 -0.00226 2.74787 R17 2.06912 0.00001 -0.00001 -0.00012 -0.00013 2.06900 R18 2.06244 0.00003 -0.00004 0.00014 0.00009 2.06254 R19 1.84373 0.00007 -0.00001 -0.00004 -0.00005 1.84368 R20 1.83465 -0.00001 0.00001 -0.00002 -0.00000 1.83465 R21 1.84757 -0.00005 -0.00002 -0.00006 -0.00008 1.84749 R22 1.84113 0.00001 -0.00004 0.00020 0.00016 1.84129 R23 1.83550 -0.00001 0.00002 -0.00012 -0.00009 1.83541 R24 3.02817 -0.00045 -0.00033 -0.00198 -0.00231 3.02586 R25 2.78840 -0.00003 0.00012 -0.00073 -0.00061 2.78778 R26 3.05519 0.00083 -0.00072 0.00491 0.00419 3.05938 R27 3.05877 0.00030 0.00026 0.00279 0.00305 3.06182 R28 1.83479 0.00004 -0.00005 0.00045 0.00040 1.83519 R29 1.83507 0.00003 0.00003 0.00017 0.00020 1.83527 A1 1.95040 -0.00004 -0.00004 -0.00175 -0.00178 1.94861 A2 2.18111 -0.00003 0.00010 0.00062 0.00072 2.18182 A3 2.15092 0.00007 -0.00008 0.00119 0.00111 2.15203 A4 1.92391 -0.00002 0.00036 -0.00119 -0.00083 1.92308 A5 1.96892 -0.00001 -0.00007 -0.00163 -0.00170 1.96722 A6 1.84699 0.00001 -0.00020 0.00185 0.00165 1.84864 A7 1.88571 -0.00001 0.00019 -0.00133 -0.00114 1.88457 A8 1.90441 0.00001 -0.00008 0.00117 0.00109 1.90550 A9 1.93338 0.00002 -0.00020 0.00126 0.00106 1.93444 A10 1.98479 0.00004 -0.00047 0.00276 0.00229 1.98708 A11 1.89497 -0.00003 0.00024 -0.00174 -0.00151 1.89346 A12 1.88860 -0.00001 0.00003 -0.00091 -0.00088 1.88772 A13 1.90622 0.00002 -0.00024 0.00275 0.00252 1.90874 A14 1.89146 -0.00003 0.00014 -0.00045 -0.00031 1.89115 A15 1.89607 -0.00000 0.00035 -0.00270 -0.00235 1.89372 A16 1.92659 -0.00002 0.00031 -0.00114 -0.00083 1.92576 A17 1.94026 0.00004 -0.00017 0.00148 0.00131 1.94157 A18 1.91421 0.00000 -0.00014 0.00136 0.00122 1.91543 A19 1.93177 -0.00003 0.00010 -0.00160 -0.00150 1.93027 A20 1.88112 0.00001 -0.00001 -0.00028 -0.00029 1.88083 A21 1.86800 0.00000 -0.00011 0.00022 0.00011 1.86811 A22 1.94089 0.00003 -0.00021 0.00089 0.00069 1.94158 A23 1.86917 -0.00003 0.00007 -0.00068 -0.00061 1.86855 A24 1.89802 0.00001 -0.00005 0.00082 0.00077 1.89879 A25 1.93010 0.00000 0.00008 -0.00030 -0.00022 1.92989 A26 1.89313 -0.00002 0.00003 -0.00063 -0.00059 1.89254 A27 1.93260 0.00001 0.00006 -0.00007 -0.00000 1.93260 A28 1.84767 0.00002 -0.00009 0.00091 0.00082 1.84850 A29 1.93276 -0.00001 0.00010 -0.00075 -0.00066 1.93210 A30 1.94709 -0.00002 0.00007 -0.00064 -0.00057 1.94651 A31 1.89689 0.00001 -0.00034 0.00099 0.00065 1.89754 A32 1.91707 0.00001 -0.00002 0.00052 0.00050 1.91757 A33 1.92049 -0.00001 0.00026 -0.00090 -0.00065 1.91985 A34 1.86614 -0.00001 0.00006 -0.00069 -0.00063 1.86551 A35 1.88746 -0.00003 0.00001 -0.00088 -0.00086 1.88659 A36 1.82604 -0.00002 0.00040 -0.00235 -0.00195 1.82409 A37 1.82876 -0.00003 0.00017 -0.00315 -0.00298 1.82578 A38 1.86256 -0.00001 0.00003 0.00046 0.00049 1.86305 A39 2.12902 0.00020 -0.00010 0.00247 0.00237 2.13139 A40 1.98706 -0.00009 0.00131 -0.00231 -0.00100 1.98606 A41 1.81381 -0.00000 -0.00147 -0.00152 -0.00298 1.81083 A42 1.81821 0.00010 0.00012 0.00170 0.00181 1.82002 A43 2.02222 0.00012 -0.00041 0.00478 0.00437 2.02659 A44 2.01988 0.00004 -0.00151 0.00209 0.00058 2.02047 A45 1.77419 -0.00017 0.00203 -0.00548 -0.00345 1.77075 A46 1.90776 0.00006 -0.00045 0.00576 0.00531 1.91307 A47 1.90683 0.00006 -0.00082 0.00490 0.00409 1.91092 D1 -2.30284 0.00004 -0.00351 0.00925 0.00574 -2.29710 D2 -0.19323 0.00001 -0.00306 0.00560 0.00254 -0.19069 D3 1.92343 0.00003 -0.00348 0.00743 0.00394 1.92737 D4 0.87962 0.00003 -0.00310 0.00755 0.00446 0.88408 D5 2.98923 -0.00001 -0.00265 0.00390 0.00126 2.99049 D6 -1.17730 0.00001 -0.00307 0.00573 0.00266 -1.17464 D7 -3.10167 -0.00006 0.00055 -0.00497 -0.00442 -3.10609 D8 -0.00011 -0.00004 0.00015 -0.00333 -0.00317 -0.00329 D9 -2.70133 0.00000 0.00311 -0.00253 0.00057 -2.70075 D10 1.45606 -0.00004 0.00356 -0.00664 -0.00308 1.45297 D11 -0.59887 -0.00001 0.00299 -0.00198 0.00102 -0.59785 D12 1.42317 0.00004 0.00284 0.00112 0.00396 1.42713 D13 -0.70263 -0.00000 0.00329 -0.00298 0.00030 -0.70233 D14 -2.75756 0.00003 0.00273 0.00168 0.00441 -2.75315 D15 -0.68014 0.00001 0.00302 -0.00029 0.00272 -0.67742 D16 -2.80594 -0.00002 0.00347 -0.00440 -0.00093 -2.80687 D17 1.42232 0.00000 0.00291 0.00026 0.00317 1.42549 D18 0.44574 0.00004 0.00013 0.00488 0.00501 0.45075 D19 2.57699 0.00000 0.00067 0.00140 0.00207 2.57906 D20 -1.62110 0.00002 0.00057 0.00274 0.00331 -1.61779 D21 2.81475 0.00001 0.00349 -0.00053 0.00296 2.81771 D22 -1.31773 -0.00002 0.00372 -0.00235 0.00137 -1.31637 D23 0.74460 0.00001 0.00340 -0.00032 0.00307 0.74768 D24 -1.34889 0.00001 0.00330 0.00111 0.00441 -1.34448 D25 0.80181 -0.00001 0.00353 -0.00071 0.00282 0.80463 D26 2.86415 0.00001 0.00320 0.00132 0.00452 2.86868 D27 0.71390 0.00001 0.00366 -0.00083 0.00283 0.71673 D28 2.86460 -0.00002 0.00390 -0.00266 0.00124 2.86584 D29 -1.35625 0.00001 0.00357 -0.00063 0.00294 -1.35330 D30 0.42722 0.00008 -0.00453 0.01444 0.00991 0.43713 D31 -1.74590 0.00003 -0.00394 0.01037 0.00643 -1.73947 D32 2.47739 0.00005 -0.00418 0.01090 0.00673 2.48412 D33 3.06630 0.00001 0.00032 -0.00038 -0.00006 3.06624 D34 -1.10635 0.00000 0.00034 -0.00065 -0.00031 -1.10666 D35 0.98282 0.00000 0.00043 -0.00067 -0.00024 0.98258 D36 0.91066 -0.00001 0.00024 -0.00035 -0.00011 0.91055 D37 3.02120 -0.00001 0.00027 -0.00062 -0.00036 3.02085 D38 -1.17281 -0.00001 0.00035 -0.00064 -0.00029 -1.17310 D39 -1.12666 0.00000 0.00032 0.00043 0.00076 -1.12590 D40 0.98388 0.00000 0.00035 0.00016 0.00051 0.98439 D41 3.07305 -0.00000 0.00044 0.00014 0.00058 3.07363 D42 -0.74900 0.00004 -0.00055 0.00404 0.00349 -0.74551 D43 1.39873 0.00001 -0.00019 0.00248 0.00228 1.40101 D44 -2.83905 0.00001 -0.00022 0.00141 0.00119 -2.83786 D45 3.09101 -0.00001 -0.00014 0.00035 0.00021 3.09122 D46 1.03804 -0.00003 0.00027 -0.00096 -0.00070 1.03734 D47 -1.10738 -0.00000 -0.00018 0.00119 0.00101 -1.10637 D48 1.01665 0.00001 -0.00015 0.00083 0.00068 1.01733 D49 -1.03632 -0.00001 0.00026 -0.00049 -0.00023 -1.03655 D50 3.10145 0.00002 -0.00019 0.00166 0.00148 3.10292 D51 -1.10578 0.00001 -0.00030 0.00150 0.00120 -1.10458 D52 3.12443 -0.00000 0.00010 0.00019 0.00029 3.12472 D53 0.97901 0.00002 -0.00034 0.00234 0.00200 0.98101 D54 -3.07002 -0.00003 0.00266 -0.00621 -0.00355 -3.07356 D55 -0.95265 -0.00002 0.00250 -0.00573 -0.00322 -0.95588 D56 1.14633 -0.00003 0.00264 -0.00675 -0.00411 1.14222 D57 3.12878 0.00001 -0.00443 0.00385 -0.00058 3.12820 D58 -1.07758 0.00002 -0.00454 0.00397 -0.00057 -1.07815 D59 1.02435 0.00002 -0.00444 0.00379 -0.00066 1.02370 D60 3.13483 -0.00006 0.00272 -0.00664 -0.00392 3.13091 D61 0.91926 -0.00015 0.00348 -0.01009 -0.00661 0.91265 D62 -0.93249 -0.00000 0.00174 -0.00422 -0.00248 -0.93497 D63 2.14193 0.00007 0.02249 0.04085 0.06333 2.20526 D64 -0.05147 0.00011 0.02221 0.04187 0.06408 0.01261 D65 -2.25658 0.00012 0.02284 0.04042 0.06327 -2.19331 D66 -2.02190 0.00008 0.00456 -0.01327 -0.00871 -2.03062 D67 0.17338 0.00006 0.00535 -0.01356 -0.00821 0.16517 D68 2.38001 0.00011 0.00543 -0.01034 -0.00491 2.37511 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.085029 0.001800 NO RMS Displacement 0.010554 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529663 0.000000 3 C 2.523411 1.547369 0.000000 4 C 3.877912 2.593765 1.547953 0.000000 5 C 4.941638 3.910154 2.533405 1.538400 0.000000 6 C 6.290239 5.106082 3.890476 2.526392 1.522645 7 O 1.359833 2.392420 3.567240 4.919805 6.086574 8 O 1.206040 2.431296 2.976344 4.287853 5.070629 9 O 2.456887 1.420655 2.402002 3.178678 4.604867 10 O 3.134371 2.414578 1.426778 2.428238 3.090755 11 O 4.622797 3.166504 2.448200 1.417028 2.430717 12 O 4.851932 4.154979 2.898823 2.380846 1.420956 13 O 7.280890 6.260692 4.908753 3.763060 2.376312 14 P 8.824956 7.739799 6.445332 5.184523 3.920287 15 O 9.771223 8.821464 7.444486 6.340559 4.928427 16 O 9.013415 7.874603 6.792215 5.399171 4.409072 17 O 9.266679 8.031229 6.783553 5.446948 4.416608 18 H 2.115265 1.100471 2.173500 2.686385 4.042812 19 H 2.551571 2.154491 1.092584 2.157558 2.605629 20 H 3.994006 2.720129 2.178666 1.096876 2.144633 21 H 5.165095 4.241401 2.725339 2.162193 1.102535 22 H 6.422471 5.212830 4.226450 2.774520 2.166979 23 H 6.674776 5.369039 4.212865 2.817072 2.174703 24 H 1.889900 3.227856 4.286531 5.700961 6.761304 25 H 2.418168 1.953851 3.186663 4.110465 5.522056 26 H 3.065752 2.282283 1.921089 2.875199 3.831182 27 H 4.601191 3.265397 2.432340 1.911509 2.713196 28 H 5.742837 5.103913 3.786401 3.223200 1.938482 29 H 9.715656 8.645529 7.566805 6.225091 5.181969 30 H 9.958530 8.760097 7.450347 6.197579 5.095890 6 7 8 9 10 6 C 0.000000 7 O 7.408102 0.000000 8 O 6.468214 2.259337 0.000000 9 O 5.638723 2.591865 3.595309 0.000000 10 O 4.405850 3.801857 3.711755 2.609728 0.000000 11 O 2.857507 5.389729 5.295959 3.109012 2.741207 12 O 2.420382 6.141967 4.643649 5.191194 3.736100 13 O 1.454109 8.456972 7.285176 6.896678 5.300695 14 P 2.674741 9.993947 8.841421 8.300710 6.816407 15 O 3.934636 10.974725 9.658663 9.468104 7.741803 16 O 3.038720 10.209218 9.029438 8.480044 7.432236 17 O 3.062762 10.307689 9.480039 8.322334 6.946761 18 H 5.051650 3.015756 2.767057 2.083612 3.338241 19 H 4.081384 3.783633 2.526981 3.303395 2.053976 20 H 2.776457 5.089065 4.333501 3.453645 3.357652 21 H 2.143768 6.208473 5.322903 4.786245 2.750318 22 H 1.094865 7.572957 6.575044 5.815579 5.009293 23 H 1.091448 7.664947 7.021514 5.629749 4.485839 24 H 8.138090 0.975632 2.306609 3.564200 4.506690 25 H 6.594650 2.048906 3.623186 0.970853 3.316140 26 H 5.020072 3.420885 3.910035 1.950513 0.977650 27 H 3.336851 5.245428 5.325813 3.017585 2.184788 28 H 2.523208 7.030847 5.452532 6.111637 4.448521 29 H 3.905685 10.950411 9.643063 9.328311 8.250596 30 H 3.864734 10.978709 10.159993 9.018408 7.477138 11 12 13 14 15 11 O 0.000000 12 O 3.633634 0.000000 13 O 4.213249 2.762078 0.000000 14 P 5.420568 4.278121 1.601214 0.000000 15 O 6.699836 5.033260 2.578009 1.475232 0.000000 16 O 5.661520 4.624319 2.533269 1.618954 2.626763 17 O 5.254883 5.200114 2.543403 1.620244 2.622866 18 H 3.336644 4.161378 6.262863 7.659025 8.796835 19 H 3.352850 2.425895 4.855987 6.439182 7.281680 20 H 2.030214 2.570944 4.054964 5.353729 6.563861 21 H 2.738333 2.084170 2.624339 4.150508 4.994068 22 H 3.176542 2.689719 2.082103 2.939919 4.263717 23 H 2.581298 3.371718 2.093918 2.933872 4.274461 24 H 6.280709 6.662808 9.106393 10.667599 11.576729 25 H 4.071988 6.008068 7.839481 9.258950 10.412401 26 H 2.831825 4.567829 6.046499 7.508921 8.518552 27 H 0.974370 3.959778 4.527829 5.782461 6.965601 28 H 4.342525 0.971257 2.312022 3.739839 4.275312 29 H 6.582204 5.200424 3.217271 2.149305 2.626466 30 H 5.977264 5.864399 3.158936 2.149018 2.624571 16 17 18 19 20 16 O 0.000000 17 O 2.507628 0.000000 18 H 7.568122 8.020087 0.000000 19 H 6.816091 7.016167 2.627786 0.000000 20 H 5.240571 5.733651 2.352971 2.607386 0.000000 21 H 4.982908 4.489258 4.628708 2.803111 3.053050 22 H 2.683169 3.457435 4.923900 4.404176 2.576037 23 H 3.394347 2.701790 5.392386 4.632189 3.209906 24 H 10.899808 11.069331 3.775099 4.300727 5.850992 25 H 9.418188 9.292887 2.542820 3.945594 4.312254 26 H 8.049454 7.497682 3.272177 2.756085 3.694742 27 H 6.253988 5.529650 3.728539 3.373137 2.795131 28 H 4.246071 4.853182 5.132007 3.265922 3.445930 29 H 0.971142 3.192263 8.300738 7.496029 6.013944 30 H 3.253085 0.971184 8.825767 7.658010 6.577704 21 22 23 24 25 21 H 0.000000 22 H 3.063519 0.000000 23 H 2.470742 1.790914 0.000000 24 H 6.858810 8.304117 8.465147 0.000000 25 H 5.681996 6.744198 6.600456 3.001588 0.000000 26 H 3.571937 5.549955 4.960683 4.221366 2.585110 27 H 2.624336 3.888508 2.970402 6.124149 3.946946 28 H 2.345986 2.880899 3.522467 7.511166 6.937702 29 H 5.752808 3.517352 4.341009 11.601285 10.254304 30 H 4.997983 4.369554 3.477888 11.726285 9.985140 26 27 28 29 30 26 H 0.000000 27 H 2.218050 0.000000 28 H 5.332907 4.617481 0.000000 29 H 8.906329 7.178525 4.717100 0.000000 30 H 8.044450 6.134683 5.431363 3.768728 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.552589 -0.796420 0.195179 2 6 0 -3.459585 0.206451 0.568626 3 6 0 -2.194180 -0.039612 -0.287270 4 6 0 -0.884053 0.447196 0.378119 5 6 0 0.332501 -0.223989 -0.282322 6 6 0 1.637337 0.318916 0.284340 7 8 0 -5.747897 -0.181863 -0.011471 8 8 0 -4.402278 -1.991270 0.129816 9 8 0 -3.863493 1.554866 0.376546 10 8 0 -2.361076 0.619724 -1.541509 11 8 0 -0.769919 1.858232 0.315514 12 8 0 0.223462 -1.619228 -0.036285 13 8 0 2.697928 -0.436319 -0.363115 14 15 0 4.245920 -0.162641 -0.058636 15 8 0 5.164122 -1.043181 -0.805540 16 8 0 4.340148 -0.239838 1.555729 17 8 0 4.428978 1.426515 -0.316056 18 1 0 -3.223336 0.015498 1.626340 19 1 0 -2.109424 -1.113678 -0.468754 20 1 0 -0.882967 0.171520 1.439787 21 1 0 0.309015 -0.015578 -1.364725 22 1 0 1.691836 0.146347 1.364146 23 1 0 1.755258 1.382573 0.069891 24 1 0 -6.396234 -0.883006 -0.211262 25 1 0 -4.831143 1.592547 0.445742 26 1 0 -2.995591 1.340243 -1.357001 27 1 0 -1.054245 2.087962 -0.587691 28 1 0 1.024280 -2.030987 -0.400269 29 1 0 5.027249 -0.876475 1.812055 30 1 0 5.040114 1.566295 -1.057792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237584 0.1382998 0.1320311 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.3172573197 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09935529 A.U. after 10 cycles Convg = 0.9352D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001567189 RMS 0.000277235 Step number 32 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.39D-02 RLast= 1.15D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00000 0.00051 0.00131 0.00272 0.00319 Eigenvalues --- 0.00437 0.00551 0.00924 0.01095 0.01315 Eigenvalues --- 0.01748 0.02414 0.03875 0.03917 0.04175 Eigenvalues --- 0.04396 0.04556 0.04703 0.04933 0.05076 Eigenvalues --- 0.05533 0.05602 0.05779 0.06042 0.06648 Eigenvalues --- 0.07300 0.07353 0.07797 0.08463 0.11585 Eigenvalues --- 0.12267 0.13608 0.14267 0.14860 0.15536 Eigenvalues --- 0.15987 0.16044 0.16247 0.16534 0.16791 Eigenvalues --- 0.17255 0.17535 0.18358 0.19743 0.19860 Eigenvalues --- 0.20075 0.21068 0.21343 0.21487 0.22610 Eigenvalues --- 0.23217 0.23548 0.24678 0.25578 0.27530 Eigenvalues --- 0.28382 0.29991 0.34086 0.34179 0.34251 Eigenvalues --- 0.34359 0.34407 0.34527 0.35346 0.37987 Eigenvalues --- 0.39356 0.40952 0.41796 0.42804 0.45546 Eigenvalues --- 0.47015 0.51317 0.51375 0.51719 0.52053 Eigenvalues --- 0.55188 0.70370 0.75478 0.77188 0.78662 Eigenvalues --- 0.92974 0.96043 0.97941 1.018411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.38799 0.61201 Cosine: 0.989 > 0.970 Length: 0.968 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01285774 RMS(Int)= 0.00034332 Iteration 2 RMS(Cart)= 0.00032994 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89064 0.00030 -0.00010 0.00112 0.00102 2.89167 R2 2.56971 -0.00005 -0.00000 -0.00136 -0.00136 2.56835 R3 2.27908 -0.00014 -0.00004 0.00022 0.00017 2.27926 R4 2.92410 0.00063 0.00151 -0.00011 0.00140 2.92550 R5 2.68465 0.00042 0.00038 0.00016 0.00054 2.68519 R6 2.07959 0.00003 0.00010 -0.00012 -0.00002 2.07957 R7 2.92521 -0.00157 -0.00343 0.00107 -0.00236 2.92285 R8 2.69622 -0.00002 0.00010 -0.00021 -0.00010 2.69611 R9 2.06468 0.00008 0.00019 0.00005 0.00024 2.06493 R10 2.90716 -0.00001 0.00006 -0.00006 0.00000 2.90716 R11 2.67779 0.00058 0.00071 -0.00036 0.00035 2.67815 R12 2.07280 0.00004 0.00008 0.00002 0.00011 2.07290 R13 2.87738 0.00021 0.00042 -0.00039 0.00003 2.87741 R14 2.68522 -0.00007 -0.00044 0.00007 -0.00037 2.68484 R15 2.08349 -0.00012 -0.00024 -0.00001 -0.00025 2.08324 R16 2.74787 0.00024 0.00138 0.00018 0.00156 2.74943 R17 2.06900 0.00006 0.00008 0.00003 0.00010 2.06910 R18 2.06254 0.00004 -0.00006 -0.00002 -0.00008 2.06246 R19 1.84368 0.00013 0.00003 0.00069 0.00072 1.84440 R20 1.83465 -0.00005 0.00000 -0.00001 -0.00000 1.83464 R21 1.84749 0.00011 0.00005 -0.00020 -0.00015 1.84734 R22 1.84129 0.00003 -0.00010 0.00033 0.00023 1.84152 R23 1.83541 0.00002 0.00006 0.00006 0.00011 1.83552 R24 3.02586 -0.00025 0.00142 -0.00274 -0.00133 3.02453 R25 2.78778 0.00022 0.00038 0.00022 0.00059 2.78838 R26 3.05938 -0.00067 -0.00256 -0.00035 -0.00291 3.05647 R27 3.06182 -0.00043 -0.00187 0.00126 -0.00061 3.06121 R28 1.83519 -0.00027 -0.00025 0.00023 -0.00001 1.83518 R29 1.83527 -0.00013 -0.00012 0.00041 0.00029 1.83556 A1 1.94861 0.00060 0.00109 -0.00078 0.00031 1.94892 A2 2.18182 -0.00020 -0.00044 0.00039 -0.00005 2.18178 A3 2.15203 -0.00040 -0.00068 0.00039 -0.00029 2.15174 A4 1.92308 -0.00013 0.00051 0.00118 0.00169 1.92477 A5 1.96722 0.00026 0.00104 -0.00122 -0.00018 1.96704 A6 1.84864 -0.00005 -0.00101 -0.00008 -0.00109 1.84755 A7 1.88457 0.00008 0.00070 -0.00052 0.00018 1.88475 A8 1.90550 0.00000 -0.00067 0.00010 -0.00057 1.90493 A9 1.93444 -0.00017 -0.00065 0.00060 -0.00005 1.93439 A10 1.98708 -0.00033 -0.00140 -0.00044 -0.00185 1.98523 A11 1.89346 0.00049 0.00093 0.00089 0.00181 1.89527 A12 1.88772 0.00012 0.00054 -0.00022 0.00032 1.88803 A13 1.90874 -0.00037 -0.00154 -0.00095 -0.00249 1.90624 A14 1.89115 0.00006 0.00019 0.00010 0.00029 1.89143 A15 1.89372 0.00006 0.00144 0.00070 0.00214 1.89586 A16 1.92576 0.00005 0.00051 0.00034 0.00085 1.92661 A17 1.94157 -0.00032 -0.00080 -0.00076 -0.00156 1.94001 A18 1.91543 -0.00008 -0.00074 0.00005 -0.00070 1.91473 A19 1.93027 0.00026 0.00092 -0.00011 0.00080 1.93107 A20 1.88083 -0.00000 0.00018 -0.00038 -0.00020 1.88063 A21 1.86811 0.00011 -0.00006 0.00088 0.00082 1.86892 A22 1.94158 -0.00008 -0.00042 -0.00036 -0.00078 1.94079 A23 1.86855 0.00007 0.00038 -0.00025 0.00013 1.86868 A24 1.89879 -0.00004 -0.00047 0.00053 0.00005 1.89885 A25 1.92989 -0.00001 0.00013 0.00029 0.00042 1.93031 A26 1.89254 0.00008 0.00036 -0.00024 0.00012 1.89266 A27 1.93260 -0.00003 0.00000 0.00005 0.00005 1.93265 A28 1.84850 -0.00009 -0.00050 0.00020 -0.00031 1.84819 A29 1.93210 0.00007 0.00040 0.00038 0.00078 1.93288 A30 1.94651 0.00002 0.00035 0.00010 0.00045 1.94696 A31 1.89754 -0.00000 -0.00040 -0.00097 -0.00137 1.89618 A32 1.91757 0.00001 -0.00031 0.00039 0.00008 1.91765 A33 1.91985 -0.00001 0.00040 -0.00011 0.00028 1.92013 A34 1.86551 0.00017 0.00038 0.00001 0.00040 1.86591 A35 1.88659 0.00029 0.00053 -0.00020 0.00033 1.88692 A36 1.82409 0.00041 0.00119 0.00115 0.00235 1.82643 A37 1.82578 0.00079 0.00182 -0.00133 0.00049 1.82627 A38 1.86305 -0.00002 -0.00030 0.00028 -0.00002 1.86304 A39 2.13139 0.00011 -0.00145 0.00294 0.00149 2.13288 A40 1.98606 0.00060 0.00061 -0.00230 -0.00169 1.98437 A41 1.81083 -0.00047 0.00182 -0.00214 -0.00032 1.81051 A42 1.82002 -0.00042 -0.00111 0.00500 0.00389 1.82392 A43 2.02659 -0.00042 -0.00267 0.00393 0.00126 2.02784 A44 2.02047 -0.00042 -0.00036 -0.00077 -0.00113 2.01934 A45 1.77075 0.00115 0.00211 -0.00378 -0.00167 1.76907 A46 1.91307 -0.00045 -0.00325 0.00206 -0.00120 1.91188 A47 1.91092 -0.00037 -0.00250 0.00084 -0.00166 1.90926 D1 -2.29710 -0.00012 -0.00351 -0.00704 -0.01055 -2.30765 D2 -0.19069 0.00007 -0.00155 -0.00769 -0.00925 -0.19993 D3 1.92737 -0.00003 -0.00241 -0.00772 -0.01014 1.91724 D4 0.88408 -0.00008 -0.00273 -0.00694 -0.00966 0.87442 D5 2.99049 0.00011 -0.00077 -0.00759 -0.00836 2.98213 D6 -1.17464 0.00002 -0.00163 -0.00762 -0.00925 -1.18388 D7 -3.10609 0.00005 0.00271 -0.00054 0.00216 -3.10392 D8 -0.00329 0.00001 0.00194 -0.00064 0.00130 -0.00199 D9 -2.70075 -0.00001 -0.00035 0.00604 0.00569 -2.69506 D10 1.45297 0.00033 0.00189 0.00692 0.00880 1.46178 D11 -0.59785 -0.00007 -0.00062 0.00572 0.00510 -0.59275 D12 1.42713 -0.00031 -0.00242 0.00714 0.00472 1.43185 D13 -0.70233 0.00004 -0.00019 0.00802 0.00783 -0.69449 D14 -2.75315 -0.00036 -0.00270 0.00682 0.00413 -2.74902 D15 -0.67742 -0.00015 -0.00167 0.00667 0.00500 -0.67241 D16 -2.80687 0.00019 0.00057 0.00754 0.00811 -2.79876 D17 1.42549 -0.00021 -0.00194 0.00635 0.00441 1.42990 D18 0.45075 -0.00003 -0.00307 0.00709 0.00402 0.45478 D19 2.57906 0.00003 -0.00127 0.00744 0.00617 2.58523 D20 -1.61779 -0.00002 -0.00203 0.00759 0.00556 -1.61223 D21 2.81771 -0.00015 -0.00181 -0.00346 -0.00527 2.81244 D22 -1.31637 -0.00000 -0.00084 -0.00389 -0.00473 -1.32109 D23 0.74768 -0.00012 -0.00188 -0.00323 -0.00511 0.74256 D24 -1.34448 -0.00002 -0.00270 -0.00332 -0.00602 -1.35050 D25 0.80463 0.00013 -0.00173 -0.00375 -0.00548 0.79916 D26 2.86868 0.00001 -0.00277 -0.00309 -0.00586 2.86281 D27 0.71673 -0.00012 -0.00173 -0.00296 -0.00469 0.71204 D28 2.86584 0.00002 -0.00076 -0.00339 -0.00415 2.86169 D29 -1.35330 -0.00010 -0.00180 -0.00273 -0.00453 -1.35783 D30 0.43713 -0.00030 -0.00607 -0.01148 -0.01754 0.41959 D31 -1.73947 0.00004 -0.00393 -0.01089 -0.01482 -1.75429 D32 2.48412 0.00014 -0.00412 -0.01087 -0.01499 2.46913 D33 3.06624 -0.00003 0.00004 -0.00076 -0.00072 3.06551 D34 -1.10666 -0.00004 0.00019 -0.00078 -0.00059 -1.10725 D35 0.98258 -0.00005 0.00015 -0.00058 -0.00043 0.98215 D36 0.91055 0.00016 0.00007 0.00004 0.00011 0.91066 D37 3.02085 0.00016 0.00022 0.00002 0.00024 3.02109 D38 -1.17310 0.00014 0.00018 0.00023 0.00040 -1.17270 D39 -1.12590 -0.00010 -0.00046 -0.00073 -0.00120 -1.12710 D40 0.98439 -0.00011 -0.00031 -0.00075 -0.00106 0.98333 D41 3.07363 -0.00013 -0.00035 -0.00055 -0.00090 3.07273 D42 -0.74551 -0.00011 -0.00214 0.01090 0.00877 -0.73675 D43 1.40101 -0.00009 -0.00140 0.01073 0.00934 1.41035 D44 -2.83786 0.00011 -0.00073 0.01073 0.01000 -2.82786 D45 3.09122 0.00004 -0.00013 -0.00192 -0.00205 3.08917 D46 1.03734 0.00006 0.00043 -0.00108 -0.00066 1.03669 D47 -1.10637 0.00001 -0.00062 -0.00128 -0.00190 -1.10827 D48 1.01733 0.00001 -0.00041 -0.00156 -0.00198 1.01535 D49 -1.03655 0.00002 0.00014 -0.00073 -0.00058 -1.03713 D50 3.10292 -0.00003 -0.00090 -0.00092 -0.00182 3.10110 D51 -1.10458 -0.00000 -0.00073 -0.00165 -0.00238 -1.10696 D52 3.12472 0.00001 -0.00018 -0.00081 -0.00099 3.12374 D53 0.98101 -0.00004 -0.00122 -0.00100 -0.00223 0.97878 D54 -3.07356 0.00001 0.00217 0.00523 0.00740 -3.06616 D55 -0.95588 -0.00005 0.00197 0.00480 0.00677 -0.94911 D56 1.14222 0.00003 0.00252 0.00472 0.00723 1.14945 D57 3.12820 -0.00000 0.00036 -0.01516 -0.01481 3.11339 D58 -1.07815 0.00003 0.00035 -0.01511 -0.01476 -1.09291 D59 1.02370 0.00002 0.00040 -0.01561 -0.01521 1.00849 D60 3.13091 -0.00006 0.00240 0.01074 0.01314 -3.13913 D61 0.91265 0.00043 0.00405 0.00882 0.01286 0.92551 D62 -0.93497 -0.00051 0.00152 0.01199 0.01351 -0.92146 D63 2.20526 0.00018 -0.03876 0.04545 0.00669 2.21195 D64 0.01261 0.00005 -0.03922 0.04752 0.00830 0.02091 D65 -2.19331 -0.00004 -0.03872 0.04895 0.01023 -2.18308 D66 -2.03062 0.00006 0.00533 0.05971 0.06504 -1.96557 D67 0.16517 0.00023 0.00502 0.06013 0.06515 0.23032 D68 2.37511 0.00031 0.00300 0.06179 0.06480 2.43991 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.097905 0.001800 NO RMS Displacement 0.012892 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530204 0.000000 3 C 2.525954 1.548110 0.000000 4 C 3.876536 2.591780 1.546704 0.000000 5 C 4.940760 3.908635 2.533131 1.538403 0.000000 6 C 6.287832 5.103127 3.889371 2.525728 1.522661 7 O 1.359112 2.392549 3.573055 4.921036 6.090269 8 O 1.206131 2.431839 2.975722 4.283938 5.065182 9 O 2.457434 1.420940 2.402998 3.179887 4.607311 10 O 3.143960 2.416717 1.426723 2.425015 3.091845 11 O 4.622965 3.165428 2.445999 1.417214 2.431542 12 O 4.848707 4.152289 2.899437 2.380804 1.420758 13 O 7.279387 6.258751 4.908935 3.763159 2.376700 14 P 8.824538 7.738555 6.444849 5.184956 3.920299 15 O 9.769468 8.818771 7.441832 6.339210 4.926268 16 O 9.023566 7.884611 6.803097 5.410411 4.417721 17 O 9.261686 8.024903 6.777398 5.442718 4.413425 18 H 2.114887 1.100460 2.173724 2.681869 4.037586 19 H 2.553345 2.155472 1.092713 2.156772 2.604048 20 H 3.987899 2.714717 2.177096 1.096933 2.144525 21 H 5.167472 4.242012 2.725336 2.162136 1.102402 22 H 6.417950 5.208499 4.225584 2.774080 2.167595 23 H 6.674657 5.367983 4.212056 2.817485 2.175005 24 H 1.889817 3.228521 4.292689 5.702227 6.764984 25 H 2.419800 1.954323 3.189175 4.111131 5.524671 26 H 3.067585 2.282688 1.922633 2.880537 3.839797 27 H 4.598363 3.260211 2.427095 1.912101 2.719085 28 H 5.742432 5.102866 3.789184 3.222975 1.938342 29 H 9.734118 8.663041 7.584505 6.242045 5.195538 30 H 9.908550 8.710614 7.397301 6.152829 5.050997 6 7 8 9 10 6 C 0.000000 7 O 7.409365 0.000000 8 O 6.462146 2.258594 0.000000 9 O 5.639925 2.593569 3.595468 0.000000 10 O 4.404455 3.819215 3.717312 2.609394 0.000000 11 O 2.857643 5.393496 5.293522 3.111236 2.732848 12 O 2.420589 6.141672 4.636263 5.191805 3.740421 13 O 1.454934 8.460550 7.278549 6.899647 5.303274 14 P 2.675924 9.997096 8.837587 8.302217 6.813526 15 O 3.934768 10.976899 9.653296 9.467507 7.736417 16 O 3.045452 10.220327 9.037724 8.491950 7.438892 17 O 3.062277 10.307012 9.471655 8.318762 6.936430 18 H 5.044205 3.010860 2.769826 2.083817 3.338455 19 H 4.080149 3.787923 2.525308 3.303889 2.055566 20 H 2.776075 5.082171 4.327360 3.451286 3.354199 21 H 2.143775 6.218342 5.318901 4.791097 2.753039 22 H 1.094921 7.569422 6.568713 5.814649 5.007397 23 H 1.091406 7.669551 7.017314 5.633147 4.482594 24 H 8.139307 0.976015 2.306125 3.566154 4.525743 25 H 6.595249 2.051260 3.625088 0.970850 3.321293 26 H 5.028404 3.430138 3.907595 1.950557 0.977570 27 H 3.343842 5.247986 5.319980 3.014365 2.172465 28 H 2.520603 7.034391 5.447568 6.114161 4.457123 29 H 3.915340 10.968941 9.660823 9.346149 8.262752 30 H 3.833534 10.931887 10.107360 8.969810 7.412250 11 12 13 14 15 11 O 0.000000 12 O 3.634146 0.000000 13 O 4.214890 2.761358 0.000000 14 P 5.419304 4.282039 1.600511 0.000000 15 O 6.696178 5.036467 2.576255 1.475547 0.000000 16 O 5.669981 4.637041 2.531186 1.617412 2.626718 17 O 5.248730 5.200554 2.546438 1.619921 2.621924 18 H 3.333332 4.155301 6.255711 7.654780 8.792237 19 H 3.350995 2.426284 4.854929 6.439276 7.279562 20 H 2.031015 2.570328 4.054402 5.357516 6.567130 21 H 2.739041 2.083930 2.625735 4.146483 4.986081 22 H 3.176265 2.691010 2.081870 2.946641 4.270896 23 H 2.582666 3.371944 2.094662 2.929527 4.268485 24 H 6.284625 6.662248 9.109846 10.670998 11.579337 25 H 4.074013 6.008262 7.842362 9.260258 10.412105 26 H 2.836849 4.574646 6.057629 7.515344 8.521325 27 H 0.974493 3.963769 4.537625 5.786961 6.966749 28 H 4.342770 0.971318 2.308221 3.740350 4.276320 29 H 6.594130 5.221072 3.217119 2.147081 2.625562 30 H 5.929770 5.829205 3.134221 2.147685 2.627462 16 17 18 19 20 16 O 0.000000 17 O 2.504469 0.000000 18 H 7.575599 8.010943 0.000000 19 H 6.828585 7.010583 2.630092 0.000000 20 H 5.256200 5.733028 2.344406 2.607910 0.000000 21 H 4.986643 4.482387 4.625663 2.799892 3.052882 22 H 2.697599 3.461353 4.914964 4.404735 2.575854 23 H 3.395313 2.695538 5.387217 4.630683 3.211250 24 H 10.910852 11.069135 3.771054 4.305430 5.843982 25 H 9.428799 9.289374 2.541155 3.947550 4.307441 26 H 8.065334 7.498672 3.272630 2.755205 3.697341 27 H 6.266639 5.529402 3.721865 3.368507 2.795014 28 H 4.250972 4.851996 5.125829 3.268819 3.443471 29 H 0.971135 3.185022 8.316714 7.516611 6.036765 30 H 3.268880 0.971338 8.780124 7.605925 6.545413 21 22 23 24 25 21 H 0.000000 22 H 3.063908 0.000000 23 H 2.470377 1.791103 0.000000 24 H 6.868993 8.300349 8.469792 0.000000 25 H 5.688635 6.741325 6.603715 3.004390 0.000000 26 H 3.582768 5.556582 4.969966 4.230547 2.588254 27 H 2.631483 3.893541 2.979086 6.127231 3.945107 28 H 2.348482 2.877570 3.520277 7.514818 6.940331 29 H 5.759873 3.536093 4.342616 11.620194 10.271115 30 H 4.939357 4.356556 3.437196 11.679537 9.936717 26 27 28 29 30 26 H 0.000000 27 H 2.219116 0.000000 28 H 5.343814 4.623876 0.000000 29 H 8.926761 7.193821 4.729426 0.000000 30 H 7.991512 6.085825 5.397738 3.787655 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.552012 -0.797909 0.193421 2 6 0 -3.458692 0.206120 0.565045 3 6 0 -2.193349 -0.036193 -0.293347 4 6 0 -0.884952 0.445818 0.376024 5 6 0 0.332588 -0.226598 -0.281348 6 6 0 1.635908 0.314303 0.290736 7 8 0 -5.750904 -0.186663 0.003103 8 8 0 -4.398266 -1.991796 0.117600 9 8 0 -3.865299 1.554516 0.376449 10 8 0 -2.356109 0.633402 -1.542622 11 8 0 -0.769399 1.857027 0.315752 12 8 0 0.220605 -1.621785 -0.037488 13 8 0 2.698269 -0.443955 -0.352124 14 15 0 4.245975 -0.161703 -0.057887 15 8 0 5.162496 -1.037197 -0.813359 16 8 0 4.350892 -0.239995 1.554218 17 8 0 4.423931 1.428172 -0.312396 18 1 0 -3.220163 0.013451 1.621924 19 1 0 -2.109116 -1.109375 -0.480984 20 1 0 -0.888154 0.167825 1.437142 21 1 0 0.313049 -0.016752 -1.363416 22 1 0 1.686709 0.141448 1.370732 23 1 0 1.757073 1.377595 0.076498 24 1 0 -6.399342 -0.888854 -0.194531 25 1 0 -4.832454 1.591578 0.452523 26 1 0 -3.000810 1.345065 -1.359484 27 1 0 -1.058991 2.089565 -0.585192 28 1 0 1.025121 -2.033532 -0.393404 29 1 0 5.047636 -0.868588 1.804265 30 1 0 4.983150 1.569070 -1.094010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226435 0.1383048 0.1320244 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.2965998681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09939469 A.U. after 11 cycles Convg = 0.5386D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000728005 RMS 0.000159636 Step number 33 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.29D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00380 0.00000 0.00067 0.00123 0.00287 Eigenvalues --- 0.00361 0.00443 0.00917 0.01103 0.01254 Eigenvalues --- 0.01638 0.02377 0.03538 0.03894 0.04034 Eigenvalues --- 0.04320 0.04491 0.04612 0.04876 0.05036 Eigenvalues --- 0.05413 0.05544 0.05770 0.06023 0.06594 Eigenvalues --- 0.07171 0.07346 0.07525 0.08473 0.10813 Eigenvalues --- 0.11572 0.13376 0.13783 0.14262 0.14817 Eigenvalues --- 0.15978 0.16012 0.16151 0.16285 0.16442 Eigenvalues --- 0.16797 0.17370 0.17968 0.18488 0.19797 Eigenvalues --- 0.20041 0.20424 0.21010 0.21398 0.21941 Eigenvalues --- 0.22788 0.23364 0.23533 0.25491 0.27237 Eigenvalues --- 0.27795 0.28634 0.31388 0.33886 0.34116 Eigenvalues --- 0.34239 0.34279 0.34398 0.34540 0.35731 Eigenvalues --- 0.36124 0.39487 0.41662 0.42528 0.42585 Eigenvalues --- 0.45304 0.51268 0.51369 0.51581 0.51920 Eigenvalues --- 0.53725 0.71105 0.76551 0.77180 0.78611 Eigenvalues --- 0.92928 0.95775 0.97705 1.017811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.003802 Eigenvector: 1 R1 0.01272 R2 0.03066 R3 -0.00072 R4 -0.01857 R5 -0.01172 R6 -0.00094 R7 0.00711 R8 -0.00101 R9 -0.00470 R10 -0.00395 R11 -0.01192 R12 0.00056 R13 -0.00744 R14 0.01566 R15 -0.00204 R16 -0.01481 R17 0.00097 R18 0.00451 R19 0.00385 R20 -0.00324 R21 -0.00119 R22 -0.00905 R23 -0.00085 R24 0.02884 R25 -0.00419 R26 0.04170 R27 0.03884 R28 0.00332 R29 0.00336 A1 -0.00499 A2 0.00419 A3 -0.00009 A4 -0.02306 A5 0.01376 A6 0.00825 A7 -0.01540 A8 0.01922 A9 -0.00196 A10 -0.00850 A11 -0.01447 A12 -0.01040 A13 0.04683 A14 -0.01141 A15 -0.00247 A16 0.01184 A17 0.01576 A18 0.00104 A19 -0.01809 A20 0.01222 A21 -0.02381 A22 0.00632 A23 -0.00276 A24 0.01403 A25 -0.01027 A26 -0.00824 A27 0.00157 A28 0.01129 A29 -0.01349 A30 -0.01627 A31 0.00668 A32 0.02072 A33 -0.00723 A34 0.00159 A35 -0.02461 A36 0.00806 A37 -0.01048 A38 -0.00067 A39 -0.00158 A40 0.03580 A41 -0.06064 A42 -0.00558 A43 0.02228 A44 -0.01956 A45 0.01983 A46 -0.01802 A47 -0.03231 D1 0.15288 D2 0.12623 D3 0.13735 D4 0.17683 D5 0.15017 D6 0.16129 D7 -0.05646 D8 -0.07980 D9 -0.06000 D10 -0.10380 D11 -0.08720 D12 -0.05229 D13 -0.09609 D14 -0.07949 D15 -0.05195 D16 -0.09575 D17 -0.07915 D18 -0.09808 D19 -0.12903 D20 -0.11627 D21 -0.01863 D22 -0.02243 D23 -0.04152 D24 -0.00884 D25 -0.01264 D26 -0.03173 D27 0.00804 D28 0.00425 D29 -0.01484 D30 0.15694 D31 0.14659 D32 0.13516 D33 -0.06211 D34 -0.07271 D35 -0.06472 D36 -0.07789 D37 -0.08849 D38 -0.08050 D39 -0.04649 D40 -0.05709 D41 -0.04911 D42 -0.02228 D43 -0.00884 D44 -0.01780 D45 -0.00959 D46 -0.01703 D47 0.01342 D48 -0.00353 D49 -0.01097 D50 0.01948 D51 0.00626 D52 -0.00119 D53 0.02926 D54 -0.07113 D55 -0.07119 D56 -0.08725 D57 -0.01850 D58 -0.02476 D59 -0.01698 D60 -0.01107 D61 -0.01752 D62 -0.01668 D63 0.26144 D64 0.24794 D65 0.24418 D66 0.33922 D67 0.36817 D68 0.39932 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.03562374 RMS(Int)= 0.01059971 Iteration 2 RMS(Cart)= 0.00992975 RMS(Int)= 0.00038813 Iteration 3 RMS(Cart)= 0.00039282 RMS(Int)= 0.00001411 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89167 0.00003 0.00000 0.00113 0.00113 2.89279 R2 2.56835 0.00040 0.00000 -0.00026 -0.00026 2.56809 R3 2.27926 -0.00017 0.00000 -0.00016 -0.00016 2.27910 R4 2.92550 0.00027 0.00000 0.00012 0.00012 2.92562 R5 2.68519 0.00016 0.00000 -0.00014 -0.00014 2.68505 R6 2.07957 0.00004 0.00000 0.00067 0.00067 2.08024 R7 2.92285 -0.00073 0.00000 -0.00251 -0.00251 2.92034 R8 2.69611 0.00001 0.00000 0.00067 0.00067 2.69678 R9 2.06493 0.00002 0.00000 -0.00001 -0.00001 2.06492 R10 2.90716 -0.00003 0.00000 0.00011 0.00011 2.90727 R11 2.67815 0.00026 0.00000 0.00052 0.00052 2.67866 R12 2.07290 0.00002 0.00000 0.00023 0.00023 2.07313 R13 2.87741 0.00015 0.00000 -0.00019 -0.00019 2.87723 R14 2.68484 -0.00002 0.00000 -0.00038 -0.00038 2.68446 R15 2.08324 -0.00002 0.00000 -0.00021 -0.00021 2.08302 R16 2.74943 -0.00015 0.00000 0.00174 0.00174 2.75116 R17 2.06910 0.00003 0.00000 -0.00016 -0.00016 2.06894 R18 2.06246 0.00001 0.00000 -0.00015 -0.00015 2.06231 R19 1.84440 -0.00022 0.00000 -0.00048 -0.00048 1.84392 R20 1.83464 -0.00003 0.00000 -0.00004 -0.00004 1.83460 R21 1.84734 0.00010 0.00000 -0.00030 -0.00030 1.84704 R22 1.84152 -0.00004 0.00000 0.00010 0.00010 1.84163 R23 1.83552 -0.00001 0.00000 0.00012 0.00012 1.83564 R24 3.02453 0.00047 0.00000 -0.00649 -0.00649 3.01804 R25 2.78838 -0.00014 0.00000 0.00046 0.00046 2.78884 R26 3.05647 -0.00003 0.00000 -0.00189 -0.00189 3.05457 R27 3.06121 -0.00005 0.00000 0.00469 0.00469 3.06590 R28 1.83518 -0.00025 0.00000 -0.00054 -0.00054 1.83464 R29 1.83556 -0.00019 0.00000 -0.00000 -0.00000 1.83556 A1 1.94892 0.00040 0.00000 -0.00091 -0.00091 1.94801 A2 2.18178 -0.00018 0.00000 0.00175 0.00175 2.18352 A3 2.15174 -0.00022 0.00000 -0.00102 -0.00103 2.15072 A4 1.92477 -0.00020 0.00000 0.00332 0.00332 1.92809 A5 1.96704 0.00022 0.00000 -0.00125 -0.00125 1.96579 A6 1.84755 0.00001 0.00000 -0.00116 -0.00116 1.84639 A7 1.88475 0.00009 0.00000 0.00024 0.00024 1.88499 A8 1.90493 0.00002 0.00000 0.00013 0.00013 1.90506 A9 1.93439 -0.00015 0.00000 -0.00124 -0.00124 1.93315 A10 1.98523 -0.00011 0.00000 -0.00153 -0.00152 1.98371 A11 1.89527 0.00016 0.00000 0.00233 0.00233 1.89760 A12 1.88803 0.00006 0.00000 0.00008 0.00008 1.88812 A13 1.90624 -0.00012 0.00000 -0.00246 -0.00246 1.90378 A14 1.89143 0.00001 0.00000 0.00089 0.00089 1.89232 A15 1.89586 0.00001 0.00000 0.00080 0.00080 1.89666 A16 1.92661 -0.00003 0.00000 0.00114 0.00114 1.92774 A17 1.94001 -0.00011 0.00000 -0.00155 -0.00155 1.93846 A18 1.91473 -0.00004 0.00000 -0.00054 -0.00054 1.91419 A19 1.93107 0.00011 0.00000 -0.00015 -0.00015 1.93092 A20 1.88063 0.00002 0.00000 0.00025 0.00025 1.88087 A21 1.86892 0.00004 0.00000 0.00090 0.00090 1.86982 A22 1.94079 -0.00000 0.00000 -0.00151 -0.00151 1.93928 A23 1.86868 0.00003 0.00000 0.00065 0.00065 1.86933 A24 1.89885 -0.00004 0.00000 -0.00021 -0.00021 1.89863 A25 1.93031 -0.00002 0.00000 0.00038 0.00038 1.93069 A26 1.89266 0.00005 0.00000 -0.00008 -0.00008 1.89258 A27 1.93265 -0.00001 0.00000 0.00077 0.00076 1.93341 A28 1.84819 -0.00003 0.00000 -0.00002 -0.00002 1.84817 A29 1.93288 -0.00000 0.00000 0.00046 0.00046 1.93334 A30 1.94696 0.00001 0.00000 -0.00027 -0.00027 1.94669 A31 1.89618 0.00003 0.00000 -0.00207 -0.00207 1.89411 A32 1.91765 -0.00001 0.00000 -0.00023 -0.00023 1.91742 A33 1.92013 -0.00001 0.00000 0.00197 0.00197 1.92210 A34 1.86591 0.00012 0.00000 0.00068 0.00068 1.86659 A35 1.88692 0.00018 0.00000 0.00072 0.00072 1.88764 A36 1.82643 0.00004 0.00000 0.00292 0.00292 1.82935 A37 1.82627 0.00039 0.00000 0.00053 0.00053 1.82680 A38 1.86304 -0.00003 0.00000 0.00092 0.00092 1.86395 A39 2.13288 -0.00012 0.00000 0.00192 0.00192 2.13480 A40 1.98437 0.00044 0.00000 0.01331 0.01330 1.99767 A41 1.81051 -0.00028 0.00000 -0.01721 -0.01719 1.79332 A42 1.82392 -0.00035 0.00000 -0.00086 -0.00078 1.82313 A43 2.02784 -0.00028 0.00000 -0.00231 -0.00226 2.02559 A44 2.01934 -0.00021 0.00000 -0.01395 -0.01395 2.00539 A45 1.76907 0.00068 0.00000 0.02110 0.02113 1.79020 A46 1.91188 -0.00023 0.00000 -0.00003 -0.00003 1.91184 A47 1.90926 -0.00017 0.00000 -0.00359 -0.00359 1.90566 D1 -2.30765 -0.00007 0.00000 -0.05536 -0.05536 -2.36301 D2 -0.19993 0.00005 0.00000 -0.05355 -0.05356 -0.25349 D3 1.91724 0.00000 0.00000 -0.05658 -0.05658 1.86066 D4 0.87442 -0.00004 0.00000 -0.05043 -0.05043 0.82398 D5 2.98213 0.00008 0.00000 -0.04863 -0.04863 2.93350 D6 -1.18388 0.00003 0.00000 -0.05165 -0.05165 -1.23553 D7 -3.10392 0.00002 0.00000 0.00383 0.00382 -3.10010 D8 -0.00199 -0.00001 0.00000 -0.00093 -0.00092 -0.00291 D9 -2.69506 0.00002 0.00000 0.01921 0.01921 -2.67585 D10 1.46178 0.00013 0.00000 0.02169 0.02169 1.48347 D11 -0.59275 0.00001 0.00000 0.01941 0.01941 -0.57333 D12 1.43185 -0.00018 0.00000 0.01850 0.01849 1.45034 D13 -0.69449 -0.00007 0.00000 0.02097 0.02097 -0.67352 D14 -2.74902 -0.00020 0.00000 0.01870 0.01870 -2.73032 D15 -0.67241 -0.00006 0.00000 0.01977 0.01977 -0.65265 D16 -2.79876 0.00005 0.00000 0.02225 0.02225 -2.77651 D17 1.42990 -0.00008 0.00000 0.01997 0.01997 1.44987 D18 0.45478 0.00004 0.00000 0.03688 0.03689 0.49166 D19 2.58523 -0.00001 0.00000 0.04043 0.04043 2.62566 D20 -1.61223 -0.00002 0.00000 0.04002 0.04002 -1.57221 D21 2.81244 -0.00004 0.00000 0.01320 0.01320 2.82564 D22 -1.32109 0.00001 0.00000 0.01273 0.01273 -1.30836 D23 0.74256 -0.00003 0.00000 0.01254 0.01254 0.75511 D24 -1.35050 0.00001 0.00000 0.01338 0.01338 -1.33712 D25 0.79916 0.00006 0.00000 0.01290 0.01290 0.81206 D26 2.86281 0.00002 0.00000 0.01272 0.01272 2.87553 D27 0.71204 -0.00005 0.00000 0.01345 0.01346 0.72549 D28 2.86169 0.00000 0.00000 0.01298 0.01298 2.87467 D29 -1.35783 -0.00004 0.00000 0.01280 0.01280 -1.34504 D30 0.41959 -0.00004 0.00000 -0.02549 -0.02549 0.39409 D31 -1.75429 0.00007 0.00000 -0.02353 -0.02353 -1.77782 D32 2.46913 0.00012 0.00000 -0.02366 -0.02366 2.44547 D33 3.06551 0.00001 0.00000 0.01097 0.01097 3.07649 D34 -1.10725 -0.00001 0.00000 0.01096 0.01096 -1.09629 D35 0.98215 -0.00002 0.00000 0.01212 0.01212 0.99428 D36 0.91066 0.00008 0.00000 0.01226 0.01226 0.92293 D37 3.02109 0.00007 0.00000 0.01225 0.01225 3.03334 D38 -1.17270 0.00005 0.00000 0.01341 0.01341 -1.15929 D39 -1.12710 -0.00004 0.00000 0.01112 0.01112 -1.11598 D40 0.98333 -0.00005 0.00000 0.01111 0.01111 0.99444 D41 3.07273 -0.00007 0.00000 0.01227 0.01227 3.08500 D42 -0.73675 -0.00006 0.00000 0.00417 0.00417 -0.73258 D43 1.41035 -0.00009 0.00000 0.00443 0.00443 1.41478 D44 -2.82786 0.00002 0.00000 0.00517 0.00517 -2.82269 D45 3.08917 0.00004 0.00000 0.00479 0.00479 3.09396 D46 1.03669 0.00002 0.00000 0.00702 0.00702 1.04371 D47 -1.10827 0.00002 0.00000 0.00435 0.00435 -1.10392 D48 1.01535 0.00002 0.00000 0.00470 0.00470 1.02005 D49 -1.03713 -0.00000 0.00000 0.00693 0.00693 -1.03020 D50 3.10110 0.00000 0.00000 0.00426 0.00426 3.10535 D51 -1.10696 0.00001 0.00000 0.00357 0.00357 -1.10340 D52 3.12374 -0.00001 0.00000 0.00580 0.00580 3.12953 D53 0.97878 -0.00001 0.00000 0.00313 0.00313 0.98191 D54 -3.06616 -0.00004 0.00000 0.01742 0.01742 -3.04874 D55 -0.94911 -0.00004 0.00000 0.01622 0.01622 -0.93289 D56 1.14945 -0.00000 0.00000 0.01687 0.01687 1.16632 D57 3.11339 0.00003 0.00000 -0.03061 -0.03061 3.08278 D58 -1.09291 0.00003 0.00000 -0.03114 -0.03114 -1.12405 D59 1.00849 0.00004 0.00000 -0.03015 -0.03015 0.97834 D60 -3.13913 -0.00012 0.00000 0.01158 0.01156 -3.12757 D61 0.92551 0.00016 0.00000 0.01865 0.01868 0.94419 D62 -0.92146 -0.00037 0.00000 0.00189 0.00189 -0.91957 D63 2.21195 0.00028 0.00000 0.26785 0.26794 2.47989 D64 0.02091 0.00011 0.00000 0.26557 0.26556 0.28647 D65 -2.18308 0.00004 0.00000 0.26873 0.26864 -1.91444 D66 -1.96557 0.00007 0.00000 -0.01482 -0.01482 -1.98039 D67 0.23032 0.00022 0.00000 -0.00755 -0.00752 0.22279 D68 2.43991 0.00025 0.00000 -0.00316 -0.00319 2.43672 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.305288 0.001800 NO RMS Displacement 0.042165 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530800 0.000000 3 C 2.529408 1.548173 0.000000 4 C 3.872698 2.589431 1.545376 0.000000 5 C 4.942730 3.909896 2.533088 1.538463 0.000000 6 C 6.283030 5.099959 3.888323 2.524391 1.522562 7 O 1.358973 2.392206 3.595606 4.930415 6.109152 8 O 1.206048 2.433398 2.963590 4.268590 5.052882 9 O 2.456855 1.420866 2.403202 3.188830 4.611160 10 O 3.163129 2.419067 1.427076 2.422078 3.081556 11 O 4.617176 3.154196 2.443806 1.417487 2.431685 12 O 4.845923 4.156938 2.893931 2.381266 1.420555 13 O 7.281033 6.259997 4.909634 3.763302 2.377324 14 P 8.824279 7.737466 6.441614 5.182632 3.917430 15 O 9.786899 8.831755 7.451345 6.347488 4.935424 16 O 9.014104 7.881963 6.795765 5.405038 4.408237 17 O 9.244350 8.004059 6.757624 5.426888 4.398070 18 H 2.114770 1.100814 2.174140 2.672872 4.039534 19 H 2.551691 2.155583 1.092707 2.156262 2.610155 20 H 3.977187 2.715840 2.175618 1.097054 2.144851 21 H 5.182136 4.245645 2.731224 2.161946 1.102289 22 H 6.405015 5.206193 4.223048 2.775954 2.167776 23 H 6.670788 5.360340 4.212233 2.813546 2.174663 24 H 1.889970 3.228472 4.312389 5.708589 6.781829 25 H 2.428269 1.954723 3.198416 4.117178 5.531539 26 H 3.077725 2.282617 1.924874 2.890478 3.840293 27 H 4.594280 3.243545 2.423651 1.912747 2.721792 28 H 5.747307 5.110814 3.790163 3.223129 1.938832 29 H 9.866267 8.778475 7.693726 6.332589 5.294616 30 H 9.894575 8.691373 7.379947 6.140110 5.038757 6 7 8 9 10 6 C 0.000000 7 O 7.419560 0.000000 8 O 6.443826 2.257775 0.000000 9 O 5.647288 2.599003 3.592315 0.000000 10 O 4.400240 3.878493 3.711950 2.603403 0.000000 11 O 2.862253 5.404249 5.277819 3.113227 2.733315 12 O 2.420658 6.149487 4.619254 5.196957 3.719874 13 O 1.455854 8.478969 7.266301 6.904671 5.294353 14 P 2.675081 10.010540 8.826761 8.303100 6.795065 15 O 3.942350 11.009079 9.661644 9.475731 7.725936 16 O 3.031277 10.217738 9.018279 8.500711 7.420729 17 O 3.060918 10.305649 9.444289 8.299056 6.900478 18 H 5.034459 2.986046 2.788930 2.083157 3.337437 19 H 4.082054 3.803368 2.505103 3.300953 2.056440 20 H 2.769383 5.073422 4.309841 3.472172 3.353288 21 H 2.143547 6.257744 5.318571 4.787118 2.744051 22 H 1.094838 7.564978 6.542422 5.832057 5.004851 23 H 1.091326 7.684179 7.000519 5.636381 4.485072 24 H 8.146526 0.975761 2.305504 3.569883 4.583029 25 H 6.599772 2.062976 3.634014 0.970830 3.341541 26 H 5.038007 3.481252 3.895040 1.943618 0.977411 27 H 3.355252 5.268865 5.303751 2.999436 2.171705 28 H 2.514633 7.052102 5.438599 6.120959 4.444870 29 H 3.969826 11.094941 9.807564 9.440609 8.336876 30 H 3.837929 10.937553 10.081710 8.949265 7.377975 11 12 13 14 15 11 O 0.000000 12 O 3.635267 0.000000 13 O 4.216814 2.764680 0.000000 14 P 5.413817 4.291750 1.597076 0.000000 15 O 6.696458 5.061533 2.584629 1.475792 0.000000 16 O 5.666601 4.638888 2.510557 1.616410 2.624216 17 O 5.228477 5.198547 2.544934 1.622406 2.612737 18 H 3.305074 4.174136 6.256511 7.655335 8.810748 19 H 3.351245 2.421897 4.861923 6.444509 7.301472 20 H 2.031996 2.576357 4.052769 5.359531 6.580735 21 H 2.732643 2.084204 2.624266 4.132028 4.983883 22 H 3.190677 2.688543 2.081104 2.958173 4.286023 23 H 2.583548 3.371788 2.095239 2.917610 4.263985 24 H 6.293750 6.666090 9.126487 10.683291 11.612447 25 H 4.072648 6.015391 7.848693 9.260583 10.423381 26 H 2.853067 4.563675 6.059847 7.508680 8.519131 27 H 0.974547 3.962874 4.544842 5.782714 6.967443 28 H 4.343328 0.971381 2.306346 3.744216 4.299521 29 H 6.634697 5.388320 3.282214 2.145951 2.640590 30 H 5.913769 5.826631 3.136966 2.147442 2.609040 16 17 18 19 20 16 O 0.000000 17 O 2.527158 0.000000 18 H 7.573635 7.988519 0.000000 19 H 6.823664 7.000678 2.638635 0.000000 20 H 5.254430 5.724868 2.339290 2.601967 0.000000 21 H 4.968169 4.448589 4.628974 2.820085 3.053227 22 H 2.695840 3.482906 4.905955 4.398160 2.571275 23 H 3.371907 2.680592 5.364952 4.635734 3.198692 24 H 10.903779 11.067568 3.751344 4.318302 5.830552 25 H 9.430159 9.268989 2.525942 3.953815 4.314808 26 H 8.063368 7.474810 3.269946 2.752013 3.710898 27 H 6.264519 5.507654 3.690889 3.370740 2.795524 28 H 4.238895 4.847190 5.144329 3.275272 3.443408 29 H 0.970850 3.095874 8.439961 7.656888 6.143824 30 H 3.285615 0.971336 8.759555 7.598897 6.539542 21 22 23 24 25 21 H 0.000000 22 H 3.063878 0.000000 23 H 2.471002 1.792204 0.000000 24 H 6.909795 8.289723 8.483021 0.000000 25 H 5.696533 6.748585 6.604882 3.016494 0.000000 26 H 3.579045 5.571461 4.986101 4.276377 2.608128 27 H 2.628561 3.911479 2.992771 6.147937 3.937824 28 H 2.355881 2.862761 3.517164 7.530016 6.951162 29 H 5.832765 3.615302 4.327265 11.754519 10.362967 30 H 4.909082 4.379128 3.435109 11.685758 9.918123 26 27 28 29 30 26 H 0.000000 27 H 2.228863 0.000000 28 H 5.338885 4.626878 0.000000 29 H 9.003778 7.230826 4.893111 0.000000 30 H 7.967897 6.068451 5.393783 3.681774 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.553480 -0.792635 0.195610 2 6 0 -3.460130 0.218860 0.548903 3 6 0 -2.191325 -0.036445 -0.300681 4 6 0 -0.885624 0.436883 0.377032 5 6 0 0.334163 -0.231476 -0.280451 6 6 0 1.633889 0.293114 0.314287 7 8 0 -5.765372 -0.192850 0.060021 8 8 0 -4.390431 -1.983347 0.094755 9 8 0 -3.868785 1.562767 0.334951 10 8 0 -2.336094 0.632727 -1.552798 11 8 0 -0.768724 1.848676 0.327582 12 8 0 0.212608 -1.629874 -0.062090 13 8 0 2.700299 -0.455133 -0.335640 14 15 0 4.244447 -0.159043 -0.055303 15 8 0 5.178118 -1.007678 -0.820833 16 8 0 4.342210 -0.268777 1.554412 17 8 0 4.404117 1.435126 -0.310905 18 1 0 -3.224636 0.046898 1.610394 19 1 0 -2.114897 -1.110780 -0.484996 20 1 0 -0.894149 0.150193 1.435930 21 1 0 0.326473 -0.001954 -1.358552 22 1 0 1.676139 0.095487 1.390311 23 1 0 1.759971 1.360157 0.123198 24 1 0 -6.412971 -0.898801 -0.125335 25 1 0 -4.832531 1.606783 0.443427 26 1 0 -2.992446 1.337311 -1.385181 27 1 0 -1.058385 2.088940 -0.571367 28 1 0 1.025057 -2.038882 -0.402999 29 1 0 5.180816 -0.691398 1.800746 30 1 0 4.966314 1.578796 -1.089871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248428 0.1382857 0.1320483 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.3421271228 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09951921 A.U. after 12 cycles Convg = 0.6215D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001041646 RMS 0.000173106 Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.52D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00000 0.00065 0.00069 0.00205 0.00326 Eigenvalues --- 0.00359 0.00444 0.00930 0.01117 0.01276 Eigenvalues --- 0.01620 0.02459 0.03528 0.03909 0.04010 Eigenvalues --- 0.04329 0.04499 0.04619 0.04890 0.05042 Eigenvalues --- 0.05494 0.05582 0.05765 0.06026 0.06631 Eigenvalues --- 0.07162 0.07358 0.07542 0.08506 0.11231 Eigenvalues --- 0.12477 0.13593 0.13944 0.14318 0.15581 Eigenvalues --- 0.15998 0.16219 0.16294 0.16340 0.16784 Eigenvalues --- 0.17139 0.17893 0.17959 0.18990 0.19810 Eigenvalues --- 0.20054 0.20612 0.21243 0.21822 0.22942 Eigenvalues --- 0.23322 0.23533 0.25390 0.26698 0.27477 Eigenvalues --- 0.28480 0.31520 0.33777 0.34127 0.34227 Eigenvalues --- 0.34278 0.34390 0.34530 0.35507 0.36123 Eigenvalues --- 0.38699 0.41657 0.42263 0.42633 0.45430 Eigenvalues --- 0.51263 0.51355 0.51585 0.51867 0.53585 Eigenvalues --- 0.70771 0.75442 0.76843 0.77538 0.91165 Eigenvalues --- 0.94335 0.97636 1.01633 1.750741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.838 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.31405 -1.31405 Cosine: 0.838 > 0.500 Length: 1.841 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.05662951 RMS(Int)= 0.02374757 Iteration 2 RMS(Cart)= 0.02233104 RMS(Int)= 0.00186986 Iteration 3 RMS(Cart)= 0.00190740 RMS(Int)= 0.00007705 Iteration 4 RMS(Cart)= 0.00000756 RMS(Int)= 0.00007691 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89279 -0.00014 0.00102 0.00626 0.00728 2.90007 R2 2.56809 0.00047 -0.00024 0.00526 0.00502 2.57311 R3 2.27910 0.00006 -0.00014 -0.00001 -0.00015 2.27895 R4 2.92562 0.00014 0.00011 -0.00131 -0.00120 2.92442 R5 2.68505 0.00013 -0.00013 -0.00200 -0.00213 2.68292 R6 2.08024 0.00000 0.00061 0.00040 0.00100 2.08124 R7 2.92034 -0.00034 -0.00228 -0.00862 -0.01091 2.90943 R8 2.69678 0.00002 0.00061 -0.00037 0.00024 2.69702 R9 2.06492 -0.00001 -0.00001 -0.00067 -0.00068 2.06424 R10 2.90727 -0.00003 0.00010 -0.00106 -0.00095 2.90632 R11 2.67866 0.00010 0.00047 -0.00128 -0.00081 2.67785 R12 2.07313 -0.00001 0.00021 0.00057 0.00077 2.07391 R13 2.87723 0.00007 -0.00017 -0.00111 -0.00128 2.87594 R14 2.68446 -0.00002 -0.00035 0.00346 0.00311 2.68756 R15 2.08302 -0.00002 -0.00019 -0.00135 -0.00155 2.08148 R16 2.75116 -0.00021 0.00158 -0.00012 0.00146 2.75262 R17 2.06894 -0.00000 -0.00014 0.00057 0.00043 2.06937 R18 2.06231 0.00003 -0.00014 0.00121 0.00107 2.06338 R19 1.84392 -0.00002 -0.00044 0.00178 0.00135 1.84527 R20 1.83460 -0.00002 -0.00003 -0.00106 -0.00109 1.83351 R21 1.84704 0.00005 -0.00027 -0.00048 -0.00076 1.84628 R22 1.84163 -0.00009 0.00009 -0.00203 -0.00193 1.83969 R23 1.83564 -0.00003 0.00011 0.00003 0.00014 1.83578 R24 3.01804 0.00104 -0.00590 0.00176 -0.00414 3.01389 R25 2.78884 -0.00033 0.00042 0.00104 0.00146 2.79030 R26 3.05457 0.00030 -0.00172 0.00503 0.00331 3.05788 R27 3.06590 -0.00013 0.00427 0.00893 0.01320 3.07910 R28 1.83464 0.00024 -0.00049 -0.00035 -0.00084 1.83380 R29 1.83556 -0.00004 -0.00000 0.00098 0.00098 1.83654 A1 1.94801 -0.00010 -0.00083 0.00423 0.00336 1.95137 A2 2.18352 0.00003 0.00159 -0.00173 -0.00018 2.18334 A3 2.15072 0.00007 -0.00093 -0.00293 -0.00390 2.14681 A4 1.92809 -0.00003 0.00302 -0.00461 -0.00159 1.92649 A5 1.96579 0.00001 -0.00114 0.00819 0.00705 1.97283 A6 1.84639 0.00001 -0.00105 -0.00201 -0.00306 1.84333 A7 1.88499 0.00007 0.00022 -0.00334 -0.00312 1.88187 A8 1.90506 0.00001 0.00012 0.00295 0.00307 1.90813 A9 1.93315 -0.00006 -0.00113 -0.00118 -0.00230 1.93085 A10 1.98371 -0.00012 -0.00139 -0.00633 -0.00773 1.97598 A11 1.89760 0.00005 0.00212 0.00104 0.00317 1.90077 A12 1.88812 0.00006 0.00007 -0.00155 -0.00151 1.88660 A13 1.90378 0.00002 -0.00224 0.00528 0.00305 1.90683 A14 1.89232 0.00001 0.00081 -0.00306 -0.00229 1.89003 A15 1.89666 -0.00002 0.00073 0.00505 0.00578 1.90244 A16 1.92774 -0.00003 0.00103 0.00416 0.00519 1.93294 A17 1.93846 0.00004 -0.00141 -0.00028 -0.00169 1.93677 A18 1.91419 -0.00004 -0.00049 -0.00258 -0.00310 1.91109 A19 1.93092 0.00001 -0.00014 -0.00241 -0.00255 1.92837 A20 1.88087 0.00006 0.00022 0.00377 0.00400 1.88487 A21 1.86982 -0.00004 0.00082 -0.00278 -0.00196 1.86786 A22 1.93928 -0.00001 -0.00137 -0.00012 -0.00149 1.93779 A23 1.86933 0.00006 0.00059 -0.00005 0.00054 1.86987 A24 1.89863 -0.00005 -0.00020 0.00337 0.00317 1.90181 A25 1.93069 -0.00004 0.00034 -0.00219 -0.00185 1.92884 A26 1.89258 0.00005 -0.00007 -0.00148 -0.00155 1.89103 A27 1.93341 -0.00001 0.00070 0.00061 0.00130 1.93471 A28 1.84817 -0.00006 -0.00002 0.00211 0.00209 1.85026 A29 1.93334 -0.00003 0.00042 -0.00173 -0.00131 1.93203 A30 1.94669 0.00002 -0.00025 -0.00391 -0.00416 1.94253 A31 1.89411 0.00006 -0.00188 -0.00102 -0.00290 1.89121 A32 1.91742 0.00004 -0.00021 0.00462 0.00441 1.92184 A33 1.92210 -0.00003 0.00179 0.00015 0.00194 1.92404 A34 1.86659 -0.00002 0.00062 0.00288 0.00350 1.87009 A35 1.88764 0.00004 0.00065 -0.00363 -0.00298 1.88466 A36 1.82935 0.00001 0.00265 0.00780 0.01045 1.83980 A37 1.82680 0.00012 0.00048 0.00381 0.00430 1.83110 A38 1.86395 -0.00004 0.00083 -0.00004 0.00080 1.86475 A39 2.13480 0.00007 0.00175 0.00278 0.00453 2.13934 A40 1.99767 0.00011 0.01210 0.01941 0.03144 2.02911 A41 1.79332 -0.00061 -0.01563 -0.02026 -0.03573 1.75759 A42 1.82313 0.00038 -0.00071 -0.00375 -0.00406 1.81908 A43 2.02559 0.00061 -0.00205 -0.00518 -0.00696 2.01862 A44 2.00539 -0.00024 -0.01269 -0.01557 -0.02821 1.97718 A45 1.79020 -0.00033 0.01922 0.02541 0.04477 1.83497 A46 1.91184 0.00056 -0.00003 -0.02103 -0.02107 1.89078 A47 1.90566 -0.00010 -0.00327 -0.02003 -0.02330 1.88236 D1 -2.36301 0.00007 -0.05035 0.01899 -0.03137 -2.39438 D2 -0.25349 0.00014 -0.04871 0.01704 -0.03168 -0.28517 D3 1.86066 0.00007 -0.05146 0.01903 -0.03244 1.82822 D4 0.82398 0.00006 -0.04587 0.02959 -0.01628 0.80771 D5 2.93350 0.00013 -0.04423 0.02764 -0.01659 2.91692 D6 -1.23553 0.00007 -0.04698 0.02963 -0.01734 -1.25287 D7 -3.10010 -0.00003 0.00348 -0.00873 -0.00527 -3.10537 D8 -0.00291 -0.00003 -0.00084 -0.01907 -0.01989 -0.02280 D9 -2.67585 -0.00005 0.01747 -0.02350 -0.00603 -2.68188 D10 1.48347 -0.00003 0.01973 -0.02677 -0.00704 1.47642 D11 -0.57333 -0.00007 0.01766 -0.03250 -0.01484 -0.58817 D12 1.45034 -0.00008 0.01682 -0.02852 -0.01170 1.43864 D13 -0.67352 -0.00007 0.01908 -0.03179 -0.01272 -0.68624 D14 -2.73032 -0.00011 0.01701 -0.03752 -0.02051 -2.75083 D15 -0.65265 -0.00005 0.01798 -0.02682 -0.00885 -0.66149 D16 -2.77651 -0.00004 0.02023 -0.03010 -0.00986 -2.78637 D17 1.44987 -0.00007 0.01817 -0.03583 -0.01765 1.43222 D18 0.49166 -0.00011 0.03355 -0.00468 0.02888 0.52054 D19 2.62566 -0.00010 0.03677 -0.00753 0.02924 2.65490 D20 -1.57221 -0.00009 0.03640 -0.00669 0.02971 -1.54251 D21 2.82564 -0.00000 0.01201 -0.03817 -0.02616 2.79948 D22 -1.30836 0.00002 0.01158 -0.03853 -0.02695 -1.33531 D23 0.75511 -0.00003 0.01141 -0.04375 -0.03233 0.72278 D24 -1.33712 0.00000 0.01217 -0.03727 -0.02511 -1.36223 D25 0.81206 0.00002 0.01174 -0.03763 -0.02589 0.78617 D26 2.87553 -0.00003 0.01157 -0.04285 -0.03128 2.84426 D27 0.72549 -0.00001 0.01224 -0.02999 -0.01776 0.70773 D28 2.87467 0.00001 0.01181 -0.03034 -0.01855 2.85613 D29 -1.34504 -0.00004 0.01164 -0.03557 -0.02393 -1.36897 D30 0.39409 0.00001 -0.02319 0.02244 -0.00075 0.39334 D31 -1.77782 0.00011 -0.02140 0.02620 0.00480 -1.77302 D32 2.44547 0.00010 -0.02152 0.02399 0.00247 2.44795 D33 3.07649 -0.00000 0.00998 -0.00860 0.00137 3.07786 D34 -1.09629 -0.00002 0.00997 -0.01139 -0.00143 -1.09771 D35 0.99428 -0.00003 0.01103 -0.00884 0.00218 0.99646 D36 0.92293 -0.00004 0.01115 -0.00946 0.00169 0.92462 D37 3.03334 -0.00006 0.01114 -0.01225 -0.00111 3.03223 D38 -1.15929 -0.00007 0.01220 -0.00970 0.00250 -1.15678 D39 -1.11598 -0.00003 0.01012 -0.00700 0.00312 -1.11286 D40 0.99444 -0.00005 0.01010 -0.00979 0.00032 0.99475 D41 3.08500 -0.00006 0.01116 -0.00724 0.00393 3.08893 D42 -0.73258 -0.00008 0.00379 0.00948 0.01327 -0.71931 D43 1.41478 -0.00008 0.00403 0.01291 0.01694 1.43171 D44 -2.82269 -0.00002 0.00470 0.01451 0.01921 -2.80348 D45 3.09396 0.00002 0.00436 0.00516 0.00952 3.10348 D46 1.04371 -0.00000 0.00639 0.00606 0.01245 1.05615 D47 -1.10392 0.00004 0.00395 0.00988 0.01383 -1.09009 D48 1.02005 -0.00003 0.00427 0.00673 0.01100 1.03105 D49 -1.03020 -0.00004 0.00630 0.00762 0.01392 -1.01628 D50 3.10535 0.00000 0.00387 0.01144 0.01531 3.12066 D51 -1.10340 -0.00002 0.00324 0.00830 0.01154 -1.09186 D52 3.12953 -0.00003 0.00527 0.00919 0.01447 -3.13918 D53 0.98191 0.00001 0.00284 0.01301 0.01585 0.99776 D54 -3.04874 -0.00010 0.01585 -0.00735 0.00850 -3.04024 D55 -0.93289 -0.00009 0.01475 -0.00881 0.00593 -0.92696 D56 1.16632 -0.00007 0.01534 -0.01172 0.00362 1.16994 D57 3.08278 0.00010 -0.02784 -0.02634 -0.05418 3.02860 D58 -1.12405 0.00006 -0.02833 -0.02775 -0.05607 -1.18013 D59 0.97834 0.00009 -0.02742 -0.02542 -0.05285 0.92549 D60 -3.12757 0.00004 0.01051 0.00682 0.01720 -3.11037 D61 0.94419 -0.00035 0.01699 0.01622 0.03340 0.97760 D62 -0.91957 0.00009 0.00172 -0.00319 -0.00153 -0.92110 D63 2.47989 0.00022 0.24371 0.11632 0.36054 2.84043 D64 0.28647 0.00016 0.24155 0.11025 0.35171 0.63818 D65 -1.91444 0.00033 0.24435 0.11396 0.35788 -1.55655 D66 -1.98039 -0.00003 -0.01348 0.16586 0.15235 -1.82805 D67 0.22279 0.00024 -0.00684 0.17767 0.17098 0.39377 D68 2.43672 0.00062 -0.00290 0.18032 0.17730 2.61402 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.400083 0.001800 NO RMS Displacement 0.070349 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534653 0.000000 3 C 2.530641 1.547536 0.000000 4 C 3.866521 2.577524 1.539606 0.000000 5 C 4.936625 3.899397 2.532478 1.537959 0.000000 6 C 6.272970 5.083429 3.884209 2.522124 1.521884 7 O 1.361629 2.400333 3.611986 4.931874 6.118839 8 O 1.205968 2.436738 2.958953 4.263063 5.040221 9 O 2.464941 1.419741 2.399068 3.166662 4.600330 10 O 3.162366 2.421376 1.427201 2.420003 3.099973 11 O 4.618277 3.154948 2.437195 1.417057 2.428778 12 O 4.836275 4.141125 2.898108 2.382618 1.422198 13 O 7.277013 6.249117 4.911108 3.763803 2.379254 14 P 8.822390 7.725697 6.437467 5.181240 3.915868 15 O 9.818255 8.849246 7.477810 6.370271 4.961748 16 O 9.002290 7.857329 6.782323 5.392988 4.389708 17 O 9.207259 7.963176 6.715106 5.399804 4.372065 18 H 2.116135 1.101346 2.176243 2.665811 4.021337 19 H 2.554332 2.153634 1.092348 2.149243 2.601742 20 H 3.962003 2.686245 2.168573 1.097464 2.147704 21 H 5.186102 4.249524 2.736555 2.163252 1.101470 22 H 6.390913 5.184690 4.219399 2.778083 2.166404 23 H 6.654925 5.338475 4.199201 2.801365 2.171530 24 H 1.895146 3.237993 4.326223 5.710445 6.789902 25 H 2.442590 1.951315 3.199178 4.093699 5.521724 26 H 3.083932 2.296060 1.931999 2.892355 3.859366 27 H 4.593531 3.247628 2.416422 1.914656 2.729613 28 H 5.740821 5.097756 3.797103 3.224166 1.940869 29 H 9.957802 8.819609 7.751257 6.362158 5.346232 30 H 9.732045 8.535829 7.212373 6.006091 4.900423 6 7 8 9 10 6 C 0.000000 7 O 7.420043 0.000000 8 O 6.432137 2.257706 0.000000 9 O 5.624701 2.621886 3.597554 0.000000 10 O 4.412499 3.906613 3.697991 2.608059 0.000000 11 O 2.857545 5.415267 5.276337 3.099635 2.717322 12 O 2.419870 6.151696 4.605747 5.182964 3.746799 13 O 1.456624 8.489733 7.257708 6.890990 5.315799 14 P 2.677121 10.017731 8.827311 8.277491 6.794966 15 O 3.962949 11.052201 9.695930 9.479108 7.758725 16 O 3.005538 10.205978 9.016182 8.457112 7.410554 17 O 3.062919 10.277475 9.408055 8.240923 6.846292 18 H 5.010928 2.977773 2.795951 2.080970 3.342546 19 H 4.073459 3.821658 2.500207 3.299832 2.060420 20 H 2.769058 5.050513 4.309929 3.422082 3.346488 21 H 2.141195 6.289191 5.305439 4.799239 2.775270 22 H 1.095063 7.552556 6.532765 5.800194 5.014811 23 H 1.091895 7.680667 6.982415 5.606901 4.486243 24 H 8.147250 0.976473 2.307848 3.591807 4.603287 25 H 6.574064 2.093424 3.648059 0.970253 3.357304 26 H 5.050290 3.515605 3.888482 1.961397 0.977011 27 H 3.363535 5.287276 5.293697 2.999114 2.153099 28 H 2.511823 7.060550 5.425753 6.111812 4.480181 29 H 3.964125 11.166985 9.948499 9.414508 8.367703 30 H 3.759860 10.786517 9.914567 8.781723 7.185528 11 12 13 14 15 11 O 0.000000 12 O 3.634932 0.000000 13 O 4.210127 2.772021 0.000000 14 P 5.393144 4.312016 1.594883 0.000000 15 O 6.692858 5.116826 2.609163 1.476564 0.000000 16 O 5.639989 4.637356 2.473997 1.618162 2.620664 17 O 5.180609 5.196597 2.544750 1.629388 2.595614 18 H 3.321811 4.140872 6.234511 7.642015 8.821960 19 H 3.342179 2.421683 4.858936 6.442547 7.333779 20 H 2.030497 2.581263 4.058741 5.376741 6.620796 21 H 2.730546 2.085915 2.618955 4.106688 4.987467 22 H 3.196312 2.679892 2.079831 2.983183 4.319386 23 H 2.565959 3.370472 2.099485 2.905223 4.267572 24 H 6.303025 6.668709 9.136993 10.692707 11.659257 25 H 4.056266 6.001828 7.834855 9.234015 10.429004 26 H 2.844545 4.587803 6.080297 7.506141 8.547037 27 H 0.973523 3.971090 4.550902 5.764989 6.968340 28 H 4.342066 0.971455 2.312925 3.764856 4.360088 29 H 6.575243 5.541462 3.314847 2.132602 2.686694 30 H 5.767657 5.716962 3.058158 2.137816 2.585158 16 17 18 19 20 16 O 0.000000 17 O 2.578808 0.000000 18 H 7.547043 7.961088 0.000000 19 H 6.814157 6.959331 2.632207 0.000000 20 H 5.259982 5.726455 2.310143 2.602412 0.000000 21 H 4.932164 4.386217 4.624712 2.811436 3.056347 22 H 2.692094 3.528475 4.876473 4.391066 2.574739 23 H 3.335107 2.664792 5.340501 4.619652 3.185049 24 H 10.897405 11.038803 3.748976 4.335383 5.814417 25 H 9.380645 9.209165 2.510192 3.960303 4.257181 26 H 8.050444 7.419941 3.287834 2.760752 3.701900 27 H 6.241395 5.450651 3.709175 3.359376 2.793628 28 H 4.229543 4.848775 5.110186 3.277524 3.446201 29 H 0.970404 2.966184 8.485205 7.764158 6.207048 30 H 3.363682 0.971854 8.631356 7.427467 6.451930 21 22 23 24 25 21 H 0.000000 22 H 3.061408 0.000000 23 H 2.471000 1.794067 0.000000 24 H 6.935516 8.279815 8.479086 0.000000 25 H 5.714788 6.708362 6.572305 3.048792 0.000000 26 H 3.612934 5.580915 4.987767 4.300718 2.634555 27 H 2.640284 3.925586 2.992725 6.160439 3.938077 28 H 2.359908 2.847266 3.518468 7.538480 6.943628 29 H 5.847943 3.646395 4.224883 11.852744 10.336104 30 H 4.712962 4.368833 3.349563 11.528769 9.750039 26 27 28 29 30 26 H 0.000000 27 H 2.219774 0.000000 28 H 5.370813 4.637830 0.000000 29 H 9.009372 7.170387 5.065155 0.000000 30 H 7.780011 5.897375 5.293157 3.622279 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.553398 -0.785043 0.172087 2 6 0 -3.449855 0.213641 0.546230 3 6 0 -2.187354 -0.030727 -0.314725 4 6 0 -0.887153 0.426991 0.371100 5 6 0 0.334824 -0.254032 -0.267882 6 6 0 1.629355 0.260869 0.344650 7 8 0 -5.772999 -0.184811 0.092534 8 8 0 -4.394535 -1.971637 0.026778 9 8 0 -3.841617 1.566679 0.368821 10 8 0 -2.333074 0.659322 -1.555490 11 8 0 -0.754212 1.836746 0.316596 12 8 0 0.199555 -1.652134 -0.045039 13 8 0 2.702442 -0.487363 -0.295965 14 15 0 4.243618 -0.155819 -0.054077 15 8 0 5.214160 -0.976259 -0.805854 16 8 0 4.326880 -0.273162 1.557676 17 8 0 4.364975 1.437744 -0.371469 18 1 0 -3.214591 0.013203 1.603319 19 1 0 -2.112582 -1.102764 -0.510613 20 1 0 -0.914733 0.147704 1.432073 21 1 0 0.347487 -0.028268 -1.345892 22 1 0 1.658251 0.053483 1.419508 23 1 0 1.756490 1.329960 0.162673 24 1 0 -6.424208 -0.882324 -0.114589 25 1 0 -4.800244 1.621699 0.508098 26 1 0 -2.985167 1.366446 -1.384314 27 1 0 -1.043534 2.081211 -0.580219 28 1 0 1.016057 -2.068727 -0.366755 29 1 0 5.259782 -0.362610 1.809424 30 1 0 4.791615 1.537081 -1.239001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243583 0.1384845 0.1322864 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.4580973877 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09898840 A.U. after 12 cycles Convg = 0.6279D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009332381 RMS 0.001474092 Step number 35 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.69D+00 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00065 0.00115 0.00270 0.00347 Eigenvalues --- 0.00443 0.00573 0.00928 0.01117 0.01337 Eigenvalues --- 0.01699 0.02461 0.03760 0.03912 0.04012 Eigenvalues --- 0.04434 0.04545 0.04639 0.04893 0.05066 Eigenvalues --- 0.05546 0.05594 0.05774 0.06025 0.06627 Eigenvalues --- 0.07245 0.07382 0.07586 0.08484 0.11530 Eigenvalues --- 0.13238 0.13595 0.14345 0.14588 0.15659 Eigenvalues --- 0.16016 0.16222 0.16322 0.16599 0.16808 Eigenvalues --- 0.17129 0.17872 0.18107 0.19358 0.19826 Eigenvalues --- 0.20041 0.20803 0.21249 0.22251 0.23184 Eigenvalues --- 0.23351 0.24194 0.25356 0.26478 0.27497 Eigenvalues --- 0.28499 0.31327 0.34055 0.34134 0.34226 Eigenvalues --- 0.34283 0.34391 0.34535 0.35589 0.36683 Eigenvalues --- 0.38908 0.41699 0.42305 0.42630 0.45342 Eigenvalues --- 0.51274 0.51361 0.51591 0.51865 0.53555 Eigenvalues --- 0.70821 0.75402 0.76775 0.77539 0.91288 Eigenvalues --- 0.94568 0.97609 1.01636 1.809241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.885 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04307135 RMS(Int)= 0.00098260 Iteration 2 RMS(Cart)= 0.00119749 RMS(Int)= 0.00004522 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90007 -0.00259 0.00000 -0.00668 -0.00668 2.89339 R2 2.57311 -0.00189 0.00000 -0.01014 -0.01014 2.56296 R3 2.27895 -0.00007 0.00000 0.00025 0.00025 2.27919 R4 2.92442 0.00026 0.00000 0.00481 0.00481 2.92923 R5 2.68292 0.00065 0.00000 0.00438 0.00438 2.68730 R6 2.08124 -0.00027 0.00000 -0.00041 -0.00041 2.08083 R7 2.90943 0.00346 0.00000 0.00504 0.00504 2.91448 R8 2.69702 -0.00097 0.00000 -0.00030 -0.00030 2.69672 R9 2.06424 0.00030 0.00000 0.00150 0.00150 2.06574 R10 2.90632 0.00007 0.00000 0.00130 0.00130 2.90762 R11 2.67785 0.00065 0.00000 0.00358 0.00358 2.68143 R12 2.07391 -0.00034 0.00000 -0.00070 -0.00070 2.07320 R13 2.87594 0.00036 0.00000 0.00242 0.00242 2.87836 R14 2.68756 -0.00092 0.00000 -0.00544 -0.00544 2.68212 R15 2.08148 0.00052 0.00000 0.00149 0.00149 2.08297 R16 2.75262 -0.00102 0.00000 0.00087 0.00087 2.75350 R17 2.06937 -0.00035 0.00000 -0.00046 -0.00046 2.06891 R18 2.06338 -0.00041 0.00000 -0.00167 -0.00167 2.06172 R19 1.84527 -0.00087 0.00000 -0.00151 -0.00151 1.84376 R20 1.83351 0.00075 0.00000 0.00140 0.00140 1.83491 R21 1.84628 -0.00013 0.00000 0.00056 0.00056 1.84684 R22 1.83969 0.00077 0.00000 0.00333 0.00333 1.84302 R23 1.83578 -0.00010 0.00000 0.00009 0.00009 1.83587 R24 3.01389 0.00205 0.00000 -0.00629 -0.00629 3.00760 R25 2.79030 -0.00158 0.00000 -0.00053 -0.00053 2.78977 R26 3.05788 -0.00105 0.00000 -0.01185 -0.01185 3.04603 R27 3.07910 -0.00247 0.00000 -0.01241 -0.01241 3.06669 R28 1.83380 0.00209 0.00000 0.00029 0.00029 1.83409 R29 1.83654 0.00015 0.00000 -0.00099 -0.00099 1.83554 A1 1.95137 -0.00232 0.00000 -0.00293 -0.00297 1.94841 A2 2.18334 0.00042 0.00000 0.00101 0.00098 2.18432 A3 2.14681 0.00194 0.00000 0.00272 0.00268 2.14950 A4 1.92649 0.00078 0.00000 0.00813 0.00815 1.93464 A5 1.97283 -0.00187 0.00000 -0.00957 -0.00960 1.96324 A6 1.84333 0.00022 0.00000 0.00024 0.00024 1.84357 A7 1.88187 0.00100 0.00000 0.00553 0.00555 1.88742 A8 1.90813 -0.00059 0.00000 -0.00579 -0.00579 1.90234 A9 1.93085 0.00045 0.00000 0.00129 0.00129 1.93214 A10 1.97598 0.00152 0.00000 0.00592 0.00590 1.98188 A11 1.90077 -0.00077 0.00000 0.00229 0.00231 1.90308 A12 1.88660 -0.00025 0.00000 0.00429 0.00426 1.89086 A13 1.90683 -0.00026 0.00000 -0.01408 -0.01408 1.89276 A14 1.89003 -0.00012 0.00000 0.00413 0.00407 1.89411 A15 1.90244 -0.00015 0.00000 -0.00261 -0.00262 1.89982 A16 1.93294 -0.00084 0.00000 -0.00562 -0.00562 1.92731 A17 1.93677 0.00063 0.00000 -0.00315 -0.00314 1.93363 A18 1.91109 0.00034 0.00000 0.00142 0.00140 1.91249 A19 1.92837 0.00018 0.00000 0.00574 0.00573 1.93411 A20 1.88487 -0.00013 0.00000 -0.00475 -0.00477 1.88010 A21 1.86786 -0.00018 0.00000 0.00672 0.00672 1.87458 A22 1.93779 0.00024 0.00000 -0.00073 -0.00073 1.93706 A23 1.86987 -0.00022 0.00000 0.00051 0.00051 1.87038 A24 1.90181 -0.00026 0.00000 -0.00556 -0.00556 1.89625 A25 1.92884 0.00023 0.00000 0.00373 0.00372 1.93256 A26 1.89103 0.00012 0.00000 0.00322 0.00321 1.89424 A27 1.93471 -0.00013 0.00000 -0.00139 -0.00140 1.93331 A28 1.85026 -0.00051 0.00000 -0.00345 -0.00344 1.84681 A29 1.93203 0.00013 0.00000 0.00351 0.00350 1.93553 A30 1.94253 0.00065 0.00000 0.00624 0.00623 1.94876 A31 1.89121 0.00021 0.00000 -0.00050 -0.00050 1.89071 A32 1.92184 -0.00025 0.00000 -0.00611 -0.00610 1.91573 A33 1.92404 -0.00026 0.00000 -0.00007 -0.00010 1.92394 A34 1.87009 -0.00107 0.00000 -0.00278 -0.00278 1.86731 A35 1.88466 0.00065 0.00000 0.00742 0.00742 1.89208 A36 1.83980 -0.00231 0.00000 -0.00702 -0.00702 1.83278 A37 1.83110 -0.00085 0.00000 -0.00071 -0.00071 1.83038 A38 1.86475 -0.00015 0.00000 -0.00005 -0.00005 1.86470 A39 2.13934 -0.00049 0.00000 0.00063 0.00063 2.13997 A40 2.02911 -0.00490 0.00000 -0.02801 -0.02806 2.00105 A41 1.75759 0.00373 0.00000 0.02419 0.02435 1.78194 A42 1.81908 0.00433 0.00000 0.01348 0.01369 1.83277 A43 2.01862 0.00353 0.00000 0.01003 0.01015 2.02878 A44 1.97718 0.00233 0.00000 0.01656 0.01662 1.99380 A45 1.83497 -0.00933 0.00000 -0.03696 -0.03693 1.79804 A46 1.89078 0.00531 0.00000 0.02827 0.02827 1.91904 A47 1.88236 0.00149 0.00000 0.02258 0.02258 1.90494 D1 -2.39438 0.00023 0.00000 -0.04045 -0.04044 -2.43482 D2 -0.28517 0.00079 0.00000 -0.03409 -0.03411 -0.31928 D3 1.82822 0.00040 0.00000 -0.03792 -0.03792 1.79030 D4 0.80771 -0.00042 0.00000 -0.05499 -0.05498 0.75273 D5 2.91692 0.00014 0.00000 -0.04863 -0.04865 2.86827 D6 -1.25287 -0.00025 0.00000 -0.05246 -0.05246 -1.30533 D7 -3.10537 -0.00006 0.00000 0.01380 0.01380 -3.09158 D8 -0.02280 0.00051 0.00000 0.02793 0.02793 0.00513 D9 -2.68188 -0.00070 0.00000 0.02243 0.02244 -2.65944 D10 1.47642 -0.00083 0.00000 0.03482 0.03484 1.51126 D11 -0.58817 -0.00008 0.00000 0.03424 0.03426 -0.55391 D12 1.43864 0.00047 0.00000 0.02548 0.02545 1.46410 D13 -0.68624 0.00034 0.00000 0.03786 0.03785 -0.64839 D14 -2.75083 0.00109 0.00000 0.03729 0.03728 -2.71356 D15 -0.66149 -0.00032 0.00000 0.02398 0.02397 -0.63752 D16 -2.78637 -0.00045 0.00000 0.03637 0.03637 -2.75000 D17 1.43222 0.00030 0.00000 0.03579 0.03579 1.46801 D18 0.52054 -0.00050 0.00000 0.02044 0.02045 0.54099 D19 2.65490 -0.00002 0.00000 0.02842 0.02841 2.68331 D20 -1.54251 0.00013 0.00000 0.02552 0.02552 -1.51699 D21 2.79948 0.00013 0.00000 0.02226 0.02227 2.82175 D22 -1.33531 0.00022 0.00000 0.02345 0.02347 -1.31185 D23 0.72278 0.00059 0.00000 0.03069 0.03070 0.75348 D24 -1.36223 -0.00003 0.00000 0.01907 0.01906 -1.34317 D25 0.78617 0.00006 0.00000 0.02025 0.02025 0.80642 D26 2.84426 0.00043 0.00000 0.02749 0.02749 2.87174 D27 0.70773 -0.00042 0.00000 0.01033 0.01032 0.71805 D28 2.85613 -0.00034 0.00000 0.01152 0.01151 2.86764 D29 -1.36897 0.00004 0.00000 0.01876 0.01875 -1.35022 D30 0.39334 0.00074 0.00000 -0.04634 -0.04633 0.34702 D31 -1.77302 -0.00047 0.00000 -0.04603 -0.04602 -1.81904 D32 2.44795 -0.00009 0.00000 -0.04137 -0.04139 2.40656 D33 3.07786 0.00011 0.00000 0.01652 0.01651 3.09437 D34 -1.09771 0.00040 0.00000 0.02097 0.02095 -1.07676 D35 0.99646 -0.00002 0.00000 0.01652 0.01651 1.01297 D36 0.92462 -0.00024 0.00000 0.02044 0.02044 0.94506 D37 3.03223 0.00005 0.00000 0.02489 0.02489 3.05711 D38 -1.15678 -0.00038 0.00000 0.02044 0.02044 -1.13635 D39 -1.11286 -0.00005 0.00000 0.01197 0.01198 -1.10088 D40 0.99475 0.00024 0.00000 0.01641 0.01642 1.01118 D41 3.08893 -0.00018 0.00000 0.01196 0.01197 3.10090 D42 -0.71931 0.00030 0.00000 -0.00109 -0.00109 -0.72040 D43 1.43171 -0.00020 0.00000 -0.00643 -0.00645 1.42527 D44 -2.80348 -0.00036 0.00000 -0.00514 -0.00512 -2.80860 D45 3.10348 0.00009 0.00000 -0.00163 -0.00162 3.10186 D46 1.05615 0.00006 0.00000 -0.00087 -0.00086 1.05529 D47 -1.09009 -0.00016 0.00000 -0.00767 -0.00768 -1.09776 D48 1.03105 0.00006 0.00000 -0.00420 -0.00419 1.02685 D49 -1.01628 0.00003 0.00000 -0.00344 -0.00343 -1.01971 D50 3.12066 -0.00019 0.00000 -0.01024 -0.01024 3.11042 D51 -1.09186 -0.00001 0.00000 -0.00686 -0.00686 -1.09872 D52 -3.13918 -0.00004 0.00000 -0.00611 -0.00610 3.13790 D53 0.99776 -0.00025 0.00000 -0.01290 -0.01292 0.98484 D54 -3.04024 -0.00039 0.00000 0.01664 0.01664 -3.02360 D55 -0.92696 -0.00009 0.00000 0.01825 0.01825 -0.90870 D56 1.16994 0.00013 0.00000 0.02383 0.02383 1.19377 D57 3.02860 0.00025 0.00000 0.00371 0.00371 3.03231 D58 -1.18013 0.00024 0.00000 0.00571 0.00571 -1.17442 D59 0.92549 -0.00010 0.00000 0.00163 0.00163 0.92712 D60 -3.11037 0.00039 0.00000 0.01311 0.01306 -3.09731 D61 0.97760 -0.00395 0.00000 -0.00106 -0.00089 0.97671 D62 -0.92110 0.00357 0.00000 0.02662 0.02649 -0.89461 D63 2.84043 -0.00150 0.00000 -0.08794 -0.08769 2.75275 D64 0.63818 -0.00015 0.00000 -0.07641 -0.07648 0.56170 D65 -1.55655 0.00177 0.00000 -0.07568 -0.07586 -1.63241 D66 -1.82805 0.00080 0.00000 -0.06305 -0.06320 -1.89124 D67 0.39377 -0.00072 0.00000 -0.07792 -0.07784 0.31593 D68 2.61402 -0.00163 0.00000 -0.08165 -0.08158 2.53244 Item Value Threshold Converged? Maximum Force 0.009332 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.230649 0.001800 NO RMS Displacement 0.042995 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531117 0.000000 3 C 2.536982 1.550079 0.000000 4 C 3.870632 2.586884 1.542275 0.000000 5 C 4.941834 3.907807 2.530309 1.538647 0.000000 6 C 6.275131 5.094077 3.885177 2.523113 1.523165 7 O 1.356260 2.390614 3.624404 4.939119 6.127119 8 O 1.206098 2.434225 2.949304 4.254763 5.031601 9 O 2.456010 1.422057 2.407831 3.197763 4.619514 10 O 3.192720 2.425352 1.427044 2.409959 3.071771 11 O 4.615574 3.149186 2.438335 1.418953 2.435695 12 O 4.829651 4.147136 2.880641 2.381363 1.419317 13 O 7.277094 6.256620 4.907194 3.763156 2.377565 14 P 8.819104 7.732324 6.433170 5.179396 3.911981 15 O 9.784566 8.827199 7.441188 6.343804 4.929593 16 O 9.026327 7.900849 6.808759 5.424312 4.416797 17 O 9.225640 7.982315 6.734398 5.408533 4.382929 18 H 2.113108 1.101129 2.174028 2.663028 4.031575 19 H 2.558680 2.159617 1.093142 2.155187 2.605888 20 H 3.964739 2.709709 2.171671 1.097092 2.144461 21 H 5.197396 4.250371 2.735568 2.160312 1.102260 22 H 6.387563 5.199681 4.219468 2.781378 2.169866 23 H 6.670478 5.357359 4.214091 2.810564 2.176425 24 H 1.888033 3.227207 4.338479 5.714909 6.797174 25 H 2.443653 1.958864 3.216004 4.122120 5.542578 26 H 3.086762 2.283504 1.927174 2.900198 3.850132 27 H 4.591903 3.233378 2.416256 1.917041 2.734009 28 H 5.739742 5.105923 3.786034 3.222441 1.938340 29 H 9.966326 8.857530 7.770392 6.393091 5.365884 30 H 9.802450 8.596541 7.279553 6.053920 4.956715 6 7 8 9 10 6 C 0.000000 7 O 7.426414 0.000000 8 O 6.418573 2.254653 0.000000 9 O 5.659541 2.607879 3.586601 0.000000 10 O 4.394953 3.958307 3.705375 2.604500 0.000000 11 O 2.876092 5.418196 5.264153 3.120172 2.709961 12 O 2.421725 6.143638 4.584813 5.195059 3.700191 13 O 1.457087 8.493880 7.241355 6.915305 5.287308 14 P 2.675026 10.019882 8.805567 8.307541 6.769872 15 O 3.943689 11.023466 9.642568 9.474823 7.693300 16 O 3.032196 10.232770 9.020418 8.534108 7.417143 17 O 3.062555 10.305922 9.408921 8.286846 6.858927 18 H 5.015426 2.952090 2.812410 2.083720 3.337075 19 H 4.075194 3.828399 2.486555 3.303763 2.059009 20 H 2.759672 5.053112 4.299949 3.480115 3.342866 21 H 2.145284 6.305343 5.306262 4.795751 2.739172 22 H 1.094822 7.551027 6.512793 5.849704 5.000827 23 H 1.091013 7.704000 6.981749 5.652956 4.487279 24 H 8.149489 0.975673 2.302284 3.576598 4.662198 25 H 6.605994 2.085944 3.649217 0.970995 3.377994 26 H 5.058994 3.543320 3.868966 1.944806 0.977308 27 H 3.383950 5.295598 5.281471 2.995670 2.143349 28 H 2.506430 7.058511 5.410927 6.124559 4.439750 29 H 3.994927 11.182578 9.927408 9.498424 8.374265 30 H 3.792847 10.866981 9.971987 8.858258 7.246925 11 12 13 14 15 11 O 0.000000 12 O 3.639086 0.000000 13 O 4.225254 2.769530 0.000000 14 P 5.412188 4.305969 1.591555 0.000000 15 O 6.688205 5.080431 2.583117 1.476284 0.000000 16 O 5.693112 4.666603 2.491298 1.611890 2.623324 17 O 5.209839 5.201331 2.550377 1.622820 2.603822 18 H 3.290574 4.169453 6.244173 7.646900 8.808449 19 H 3.347979 2.403683 4.856504 6.436854 7.294496 20 H 2.036756 2.584047 4.049654 5.364292 6.590504 21 H 2.724234 2.083033 2.623116 4.108807 4.955696 22 H 3.220933 2.687664 2.079689 2.978688 4.307308 23 H 2.594925 3.372954 2.094873 2.898591 4.246195 24 H 6.305939 6.655807 9.138151 10.690195 11.625857 25 H 4.072985 6.015721 7.858879 9.262278 10.424566 26 H 2.861982 4.554080 6.075164 7.508429 8.507094 27 H 0.975285 3.966073 4.566310 5.787036 6.960622 28 H 4.346914 0.971501 2.303740 3.749958 4.315218 29 H 6.646255 5.543226 3.326365 2.146602 2.697979 30 H 5.823163 5.770531 3.103720 2.147310 2.606754 16 17 18 19 20 16 O 0.000000 17 O 2.531871 0.000000 18 H 7.589732 7.960312 0.000000 19 H 6.834464 6.979663 2.648102 0.000000 20 H 5.282843 5.713635 2.325447 2.601710 0.000000 21 H 4.959155 4.413114 4.626836 2.826437 3.051994 22 H 2.722236 3.509816 4.886433 4.386869 2.567188 23 H 3.351856 2.662103 5.342417 4.634857 3.182287 24 H 10.913447 11.066690 3.722650 4.341244 5.807722 25 H 9.452084 9.253679 2.508673 3.972274 4.305931 26 H 8.088170 7.461908 3.269327 2.746757 3.718408 27 H 6.294494 5.496758 3.673100 3.365054 2.799902 28 H 4.242204 4.847462 5.138065 3.268983 3.441714 29 H 0.970557 2.973197 8.521149 7.765718 6.225551 30 H 3.314037 0.971328 8.668467 7.502988 6.473817 21 22 23 24 25 21 H 0.000000 22 H 3.066271 0.000000 23 H 2.475697 1.793086 0.000000 24 H 6.957695 8.268766 8.500365 0.000000 25 H 5.719153 6.750674 6.615750 3.039448 0.000000 26 H 3.590733 5.595036 5.019267 4.332096 2.642615 27 H 2.630726 3.950054 3.028988 6.173115 3.939725 28 H 2.365611 2.842651 3.513012 7.532955 6.958916 29 H 5.872506 3.674953 4.267059 11.851840 10.413114 30 H 4.791881 4.375895 3.369576 11.614536 9.827787 26 27 28 29 30 26 H 0.000000 27 H 2.231905 0.000000 28 H 5.342209 4.637149 0.000000 29 H 9.052902 7.242867 5.044130 0.000000 30 H 7.864315 5.974384 5.344468 3.606281 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.551870 -0.791175 0.196003 2 6 0 -3.459446 0.228182 0.530430 3 6 0 -2.185444 -0.031717 -0.313441 4 6 0 -0.886077 0.438885 0.371240 5 6 0 0.336222 -0.236965 -0.274242 6 6 0 1.631199 0.268944 0.347950 7 8 0 -5.776765 -0.211492 0.140871 8 8 0 -4.374862 -1.974775 0.046234 9 8 0 -3.877037 1.567984 0.300663 10 8 0 -2.308491 0.646293 -1.563088 11 8 0 -0.769838 1.851905 0.313860 12 8 0 0.195754 -1.635152 -0.074740 13 8 0 2.701463 -0.477286 -0.300724 14 15 0 4.241129 -0.160093 -0.051997 15 8 0 5.175398 -0.984789 -0.843473 16 8 0 4.358158 -0.289620 1.550413 17 8 0 4.386873 1.436822 -0.301328 18 1 0 -3.222866 0.071189 1.594323 19 1 0 -2.110017 -1.106103 -0.500431 20 1 0 -0.904671 0.153873 1.430500 21 1 0 0.346074 0.005421 -1.349476 22 1 0 1.660430 0.050880 1.420438 23 1 0 1.769843 1.337401 0.176232 24 1 0 -6.421746 -0.923543 -0.029190 25 1 0 -4.833806 1.622067 0.457182 26 1 0 -2.990829 1.329908 -1.414046 27 1 0 -1.063451 2.090950 -0.584934 28 1 0 1.018273 -2.047893 -0.386064 29 1 0 5.278808 -0.465794 1.802098 30 1 0 4.864285 1.586998 -1.133797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231965 0.1383891 0.1321505 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.6783616178 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09952875 A.U. after 12 cycles Convg = 0.5572D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003832636 RMS 0.000726697 Step number 36 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.36D-01 RLast= 2.87D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00074 0.00103 0.00229 0.00351 Eigenvalues --- 0.00405 0.00450 0.00922 0.01114 0.01347 Eigenvalues --- 0.01739 0.02450 0.03871 0.03909 0.04021 Eigenvalues --- 0.04432 0.04579 0.04718 0.04927 0.05072 Eigenvalues --- 0.05549 0.05581 0.05764 0.06021 0.06570 Eigenvalues --- 0.07281 0.07345 0.07607 0.08532 0.11599 Eigenvalues --- 0.13146 0.13605 0.14322 0.15045 0.15661 Eigenvalues --- 0.16022 0.16084 0.16250 0.16615 0.16772 Eigenvalues --- 0.17224 0.17875 0.18211 0.19303 0.19828 Eigenvalues --- 0.20050 0.20991 0.21366 0.22075 0.23089 Eigenvalues --- 0.23348 0.23679 0.25170 0.26275 0.27459 Eigenvalues --- 0.28548 0.31104 0.34098 0.34209 0.34254 Eigenvalues --- 0.34328 0.34404 0.34558 0.35602 0.37555 Eigenvalues --- 0.39147 0.41900 0.42204 0.42804 0.45387 Eigenvalues --- 0.51302 0.51375 0.51644 0.51906 0.53566 Eigenvalues --- 0.70784 0.75466 0.76776 0.77524 0.91280 Eigenvalues --- 0.94398 0.97565 1.01639 1.749011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44244 0.13731 0.42025 Cosine: 0.900 > 0.840 Length: 1.120 GDIIS step was calculated using 3 of the last 7 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.03495862 RMS(Int)= 0.00153904 Iteration 2 RMS(Cart)= 0.00178159 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89339 -0.00015 0.00065 -0.00051 0.00013 2.89353 R2 2.56296 0.00225 0.00344 0.00073 0.00417 2.56713 R3 2.27919 0.00069 -0.00007 -0.00011 -0.00018 2.27902 R4 2.92923 -0.00156 -0.00211 0.00156 -0.00055 2.92868 R5 2.68730 -0.00114 -0.00150 0.00084 -0.00066 2.68664 R6 2.08083 0.00005 -0.00019 -0.00015 -0.00034 2.08049 R7 2.91448 0.00197 0.00172 -0.00436 -0.00264 2.91183 R8 2.69672 0.00098 0.00006 -0.00062 -0.00055 2.69617 R9 2.06574 -0.00038 -0.00053 0.00017 -0.00036 2.06538 R10 2.90762 0.00004 -0.00031 -0.00018 -0.00050 2.90713 R11 2.68143 -0.00182 -0.00160 0.00146 -0.00015 2.68129 R12 2.07320 0.00004 0.00006 -0.00013 -0.00007 2.07313 R13 2.87836 -0.00059 -0.00079 0.00116 0.00037 2.87873 R14 2.68212 0.00053 0.00168 0.00011 0.00178 2.68390 R15 2.08297 -0.00004 -0.00018 -0.00013 -0.00031 2.08266 R16 2.75350 -0.00025 -0.00107 -0.00208 -0.00314 2.75035 R17 2.06891 -0.00009 0.00007 0.00020 0.00027 2.06918 R18 2.06172 0.00018 0.00046 0.00027 0.00073 2.06244 R19 1.84376 0.00007 0.00027 -0.00016 0.00011 1.84386 R20 1.83491 -0.00029 -0.00031 -0.00012 -0.00043 1.83448 R21 1.84684 -0.00015 0.00001 0.00037 0.00037 1.84722 R22 1.84302 -0.00078 -0.00101 -0.00036 -0.00137 1.84165 R23 1.83587 -0.00006 -0.00010 -0.00010 -0.00020 1.83567 R24 3.00760 0.00383 0.00508 0.00305 0.00814 3.01574 R25 2.78977 -0.00100 -0.00031 -0.00033 -0.00063 2.78914 R26 3.04603 0.00235 0.00505 0.00025 0.00531 3.05134 R27 3.06669 0.00086 0.00133 -0.00129 0.00004 3.06673 R28 1.83409 0.00076 0.00019 -0.00003 0.00016 1.83425 R29 1.83554 0.00015 0.00014 -0.00023 -0.00010 1.83545 A1 1.94841 -0.00101 0.00023 0.00351 0.00375 1.95216 A2 2.18432 0.00048 -0.00046 -0.00225 -0.00270 2.18162 A3 2.14950 0.00052 0.00014 -0.00114 -0.00100 2.14850 A4 1.93464 0.00003 -0.00375 -0.00297 -0.00673 1.92792 A5 1.96324 0.00015 0.00231 0.00372 0.00604 1.96927 A6 1.84357 0.00002 0.00111 -0.00027 0.00084 1.84441 A7 1.88742 -0.00062 -0.00172 0.00092 -0.00079 1.88662 A8 1.90234 0.00031 0.00188 -0.00077 0.00110 1.90345 A9 1.93214 0.00015 0.00024 -0.00081 -0.00057 1.93157 A10 1.98188 -0.00018 -0.00004 -0.00054 -0.00058 1.98130 A11 1.90308 -0.00093 -0.00254 0.00001 -0.00252 1.90056 A12 1.89086 -0.00001 -0.00168 0.00201 0.00033 1.89119 A13 1.89276 0.00140 0.00636 -0.00041 0.00595 1.89870 A14 1.89411 -0.00008 -0.00127 -0.00196 -0.00323 1.89088 A15 1.89982 -0.00021 -0.00094 0.00096 0.00003 1.89985 A16 1.92731 0.00016 0.00092 -0.00119 -0.00026 1.92705 A17 1.93363 0.00086 0.00238 0.00020 0.00258 1.93621 A18 1.91249 -0.00004 0.00050 -0.00145 -0.00095 1.91155 A19 1.93411 -0.00084 -0.00206 0.00155 -0.00051 1.93360 A20 1.88010 0.00026 0.00095 0.00112 0.00207 1.88218 A21 1.87458 -0.00043 -0.00283 -0.00021 -0.00304 1.87154 A22 1.93706 0.00004 0.00100 0.00088 0.00188 1.93894 A23 1.87038 0.00015 -0.00049 0.00013 -0.00037 1.87001 A24 1.89625 0.00008 0.00171 -0.00098 0.00073 1.89698 A25 1.93256 -0.00023 -0.00126 -0.00036 -0.00162 1.93094 A26 1.89424 -0.00013 -0.00110 0.00111 0.00000 1.89424 A27 1.93331 0.00010 0.00023 -0.00081 -0.00058 1.93273 A28 1.84681 0.00035 0.00101 -0.00002 0.00099 1.84780 A29 1.93553 -0.00029 -0.00136 -0.00031 -0.00167 1.93386 A30 1.94876 -0.00032 -0.00167 -0.00008 -0.00175 1.94700 A31 1.89071 0.00001 0.00145 0.00136 0.00281 1.89353 A32 1.91573 0.00021 0.00150 0.00029 0.00179 1.91753 A33 1.92394 0.00007 -0.00074 -0.00113 -0.00186 1.92208 A34 1.86731 -0.00013 0.00007 0.00059 0.00067 1.86798 A35 1.89208 -0.00102 -0.00279 0.00122 -0.00158 1.89050 A36 1.83278 0.00021 -0.00046 -0.00012 -0.00058 1.83219 A37 1.83038 -0.00169 -0.00136 0.00524 0.00388 1.83426 A38 1.86470 0.00005 -0.00030 -0.00059 -0.00089 1.86381 A39 2.13997 0.00004 -0.00219 -0.00046 -0.00265 2.13732 A40 2.00105 -0.00025 0.00236 -0.00240 -0.00003 2.00101 A41 1.78194 -0.00125 0.00139 0.00351 0.00489 1.78683 A42 1.83277 0.00100 -0.00574 0.00036 -0.00542 1.82735 A43 2.02878 0.00214 -0.00265 0.00110 -0.00157 2.02721 A44 1.99380 0.00002 0.00251 0.00223 0.00473 1.99854 A45 1.79804 -0.00196 0.00172 -0.00497 -0.00326 1.79478 A46 1.91904 0.00141 -0.00669 0.00101 -0.00568 1.91336 A47 1.90494 -0.00018 -0.00271 -0.00245 -0.00516 1.89978 D1 -2.43482 0.00046 0.03461 0.03147 0.06609 -2.36874 D2 -0.31928 -0.00020 0.03132 0.03312 0.06443 -0.25485 D3 1.79030 0.00007 0.03368 0.03408 0.06777 1.85807 D4 0.75273 0.00064 0.03632 0.02865 0.06498 0.81771 D5 2.86827 -0.00002 0.03303 0.03030 0.06332 2.93159 D6 -1.30533 0.00025 0.03539 0.03127 0.06666 -1.23867 D7 -3.09158 -0.00011 -0.00531 -0.00327 -0.00858 -3.10015 D8 0.00513 -0.00029 -0.00699 -0.00056 -0.00755 -0.00242 D9 -2.65944 0.00026 -0.00967 -0.02185 -0.03152 -2.69096 D10 1.51126 -0.00074 -0.01595 -0.02098 -0.03693 1.47433 D11 -0.55391 0.00003 -0.01247 -0.02328 -0.03574 -0.58965 D12 1.46410 0.00047 -0.00898 -0.02520 -0.03418 1.42992 D13 -0.64839 -0.00054 -0.01527 -0.02432 -0.03959 -0.68797 D14 -2.71356 0.00024 -0.01178 -0.02662 -0.03840 -2.75196 D15 -0.63752 0.00048 -0.00935 -0.02432 -0.03366 -0.67118 D16 -2.75000 -0.00053 -0.01563 -0.02344 -0.03907 -2.78908 D17 1.46801 0.00025 -0.01214 -0.02574 -0.03789 1.43012 D18 0.54099 -0.00007 -0.02280 -0.01985 -0.04265 0.49833 D19 2.68331 -0.00036 -0.02725 -0.02053 -0.04777 2.63553 D20 -1.51699 -0.00028 -0.02588 -0.02137 -0.04725 -1.56424 D21 2.82175 0.00036 -0.00138 -0.01033 -0.01171 2.81004 D22 -1.31185 -0.00001 -0.00170 -0.00904 -0.01074 -1.32259 D23 0.75348 -0.00004 -0.00342 -0.01009 -0.01351 0.73997 D24 -1.34317 0.00006 -0.00007 -0.01097 -0.01104 -1.35421 D25 0.80642 -0.00030 -0.00040 -0.00968 -0.01008 0.79635 D26 2.87174 -0.00034 -0.00211 -0.01072 -0.01284 2.85890 D27 0.71805 0.00055 0.00166 -0.01114 -0.00949 0.70856 D28 2.86764 0.00019 0.00133 -0.00985 -0.00852 2.85912 D29 -1.35022 0.00015 -0.00038 -0.01090 -0.01129 -1.36151 D30 0.34702 0.00044 0.02533 0.02358 0.04891 0.39593 D31 -1.81904 0.00036 0.02290 0.02451 0.04741 -1.77163 D32 2.40656 -0.00022 0.02135 0.02655 0.04790 2.45445 D33 3.09437 0.00004 -0.00948 -0.00290 -0.01238 3.08199 D34 -1.07676 -0.00012 -0.01074 -0.00275 -0.01348 -1.09024 D35 1.01297 0.00013 -0.00980 -0.00417 -0.01398 0.99899 D36 0.94506 -0.00059 -0.01173 -0.00340 -0.01513 0.92992 D37 3.05711 -0.00075 -0.01299 -0.00325 -0.01624 3.04088 D38 -1.13635 -0.00050 -0.01206 -0.00467 -0.01673 -1.15308 D39 -1.10088 0.00024 -0.00774 -0.00467 -0.01241 -1.11329 D40 1.01118 0.00008 -0.00900 -0.00451 -0.01352 0.99766 D41 3.10090 0.00033 -0.00807 -0.00594 -0.01401 3.08689 D42 -0.72040 -0.00005 -0.00481 -0.01478 -0.01960 -0.73999 D43 1.42527 0.00017 -0.00341 -0.01508 -0.01848 1.40678 D44 -2.80860 -0.00024 -0.00506 -0.01300 -0.01806 -2.82666 D45 3.10186 -0.00011 -0.00300 0.00423 0.00123 3.10309 D46 1.05529 -0.00017 -0.00460 0.00279 -0.00182 1.05347 D47 -1.09776 0.00018 -0.00149 0.00453 0.00304 -1.09472 D48 1.02685 -0.00018 -0.00221 0.00375 0.00153 1.02839 D49 -1.01971 -0.00024 -0.00381 0.00230 -0.00152 -1.02123 D50 3.11042 0.00011 -0.00070 0.00404 0.00334 3.11376 D51 -1.09872 -0.00008 -0.00099 0.00425 0.00326 -1.09546 D52 3.13790 -0.00014 -0.00259 0.00281 0.00021 3.13811 D53 0.98484 0.00022 0.00052 0.00455 0.00507 0.98992 D54 -3.02360 -0.00013 -0.01245 -0.01411 -0.02656 -3.05016 D55 -0.90870 -0.00013 -0.01228 -0.01317 -0.02545 -0.93415 D56 1.19377 -0.00037 -0.01434 -0.01256 -0.02690 1.16687 D57 3.03231 0.00018 0.02005 0.00687 0.02692 3.05923 D58 -1.17442 0.00003 0.01975 0.00718 0.02693 -1.14749 D59 0.92712 0.00025 0.02063 0.00682 0.02746 0.95458 D60 -3.09731 0.00023 -0.01406 -0.00616 -0.02021 -3.11752 D61 0.97671 -0.00139 -0.01312 -0.00866 -0.02180 0.95491 D62 -0.89461 0.00086 -0.01368 -0.00462 -0.01829 -0.91290 D63 2.75275 0.00016 -0.09941 -0.04350 -0.14295 2.60979 D64 0.56170 0.00011 -0.10187 -0.04379 -0.14565 0.41604 D65 -1.63241 0.00024 -0.10472 -0.04352 -0.14821 -1.78062 D66 -1.89124 -0.00056 -0.02789 0.03651 0.00864 -1.88260 D67 0.31593 -0.00011 -0.02756 0.03520 0.00763 0.32356 D68 2.53244 0.00115 -0.02812 0.03432 0.00620 2.53864 Item Value Threshold Converged? Maximum Force 0.003833 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.158629 0.001800 NO RMS Displacement 0.035049 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531188 0.000000 3 C 2.530908 1.549790 0.000000 4 C 3.872096 2.584984 1.540875 0.000000 5 C 4.939413 3.903896 2.528714 1.538385 0.000000 6 C 6.280474 5.093665 3.884430 2.524684 1.523361 7 O 1.358466 2.395474 3.601181 4.929430 6.109207 8 O 1.206003 2.432531 2.960671 4.270151 5.047039 9 O 2.460717 1.421707 2.406624 3.174749 4.605001 10 O 3.161445 2.422708 1.426752 2.413710 3.082558 11 O 4.616195 3.155905 2.439261 1.418876 2.434990 12 O 4.838200 4.143181 2.887487 2.381567 1.420261 13 O 7.278173 6.253414 4.905242 3.763165 2.377301 14 P 8.823495 7.731944 6.435780 5.182578 3.916363 15 O 9.787541 8.827522 7.446597 6.348560 4.935753 16 O 9.025574 7.884932 6.799161 5.413705 4.411193 17 O 9.234897 7.993208 6.743723 5.419997 4.393292 18 H 2.113683 1.100948 2.174460 2.673593 4.029459 19 H 2.561593 2.159469 1.092952 2.151424 2.597358 20 H 3.975048 2.701643 2.169720 1.097055 2.145759 21 H 5.179138 4.244748 2.728258 2.160507 1.102097 22 H 6.404021 5.199447 4.221022 2.781215 2.168949 23 H 6.667617 5.355175 4.207714 2.809879 2.175647 24 H 1.890441 3.231382 4.316615 5.708270 6.781204 25 H 2.437790 1.957336 3.204743 4.104935 5.527099 26 H 3.077470 2.290074 1.926650 2.881438 3.840938 27 H 4.601623 3.260016 2.428887 1.919166 2.726605 28 H 5.739051 5.097778 3.784111 3.223309 1.938485 29 H 9.928081 8.817889 7.735059 6.368453 5.333677 30 H 9.809437 8.610058 7.290158 6.066840 4.966582 6 7 8 9 10 6 C 0.000000 7 O 7.418617 0.000000 8 O 6.441375 2.255935 0.000000 9 O 5.635951 2.609431 3.594866 0.000000 10 O 4.399988 3.885334 3.701386 2.617063 0.000000 11 O 2.869532 5.402337 5.277821 3.099743 2.713685 12 O 2.421301 6.144223 4.610930 5.185165 3.722830 13 O 1.455425 8.479008 7.261877 6.896250 5.294763 14 P 2.675480 10.010363 8.827433 8.290230 6.786732 15 O 3.944212 11.011082 9.662801 9.466140 7.718674 16 O 3.028722 10.226911 9.036058 8.490176 7.419678 17 O 3.064649 10.296622 9.435302 8.279474 6.879682 18 H 5.025977 2.986572 2.787291 2.082876 3.341367 19 H 4.070761 3.817273 2.509235 3.309205 2.058637 20 H 2.769293 5.065315 4.318751 3.439340 3.343458 21 H 2.145337 6.262167 5.306777 4.793211 2.748632 22 H 1.094965 7.562945 6.545039 5.816089 5.005487 23 H 1.091398 7.683183 6.996673 5.625301 4.483015 24 H 8.145688 0.975731 2.304085 3.580135 4.586411 25 H 6.588691 2.080718 3.643380 0.970767 3.357771 26 H 5.036880 3.489597 3.886889 1.963429 0.977504 27 H 3.361537 5.279416 5.305716 3.012371 2.158350 28 H 2.515576 7.047464 5.427595 6.111687 4.449685 29 H 3.984557 11.147807 9.889789 9.449456 8.362969 30 H 3.792238 10.851674 9.996070 8.860144 7.271252 11 12 13 14 15 11 O 0.000000 12 O 3.638456 0.000000 13 O 4.219530 2.769665 0.000000 14 P 5.412567 4.302246 1.595861 0.000000 15 O 6.693645 5.076287 2.586490 1.475949 0.000000 16 O 5.675782 4.652791 2.501748 1.614698 2.624190 17 O 5.219457 5.204036 2.548475 1.622843 2.607528 18 H 3.324125 4.148402 6.244986 7.649982 8.805074 19 H 3.345697 2.407842 4.849294 6.432840 7.291068 20 H 2.034442 2.579506 4.055970 5.368547 6.592785 21 H 2.731737 2.083322 2.621701 4.121319 4.972502 22 H 3.207501 2.685972 2.080402 2.968856 4.296531 23 H 2.585772 3.372567 2.094993 2.909743 4.258316 24 H 6.291274 6.661348 9.126283 10.683806 11.615005 25 H 4.058549 6.006057 7.841498 9.248567 10.415624 26 H 2.832007 4.564698 6.059503 7.499096 8.510558 27 H 0.974559 3.967380 4.544178 5.772466 6.954100 28 H 4.346865 0.971394 2.312781 3.756459 4.316997 29 H 6.644391 5.468645 3.306576 2.145303 2.662663 30 H 5.837766 5.772201 3.095370 2.143711 2.608552 16 17 18 19 20 16 O 0.000000 17 O 2.530795 0.000000 18 H 7.577493 7.984111 0.000000 19 H 6.823230 6.980942 2.633350 0.000000 20 H 5.272975 5.727190 2.328036 2.601624 0.000000 21 H 4.962110 4.433256 4.624360 2.805232 3.052875 22 H 2.705568 3.500723 4.896647 4.389528 2.576216 23 H 3.358452 2.675698 5.361230 4.624532 3.191639 24 H 10.915772 11.058123 3.751468 4.331673 5.826564 25 H 9.419834 9.248977 2.524476 3.968138 4.283555 26 H 8.060498 7.452848 3.280545 2.757334 3.696826 27 H 6.265282 5.487028 3.721804 3.370370 2.801565 28 H 4.250257 4.855902 5.118263 3.260122 3.446549 29 H 0.970641 3.039355 8.481818 7.710427 6.195715 30 H 3.312975 0.971278 8.693753 7.502929 6.487903 21 22 23 24 25 21 H 0.000000 22 H 3.065582 0.000000 23 H 2.476300 1.792354 0.000000 24 H 6.911196 8.288965 8.481661 0.000000 25 H 5.704788 6.731805 6.593216 3.034627 0.000000 26 H 3.585134 5.570880 4.983190 4.280822 2.628232 27 H 2.628874 3.926069 2.996061 6.155019 3.948322 28 H 2.355063 2.858447 3.519943 7.525220 6.944390 29 H 5.855456 3.646754 4.300976 11.817757 10.374208 30 H 4.812406 4.365417 3.380408 11.597364 9.828412 26 27 28 29 30 26 H 0.000000 27 H 2.218266 0.000000 28 H 5.342149 4.630492 0.000000 29 H 9.020375 7.230086 4.979350 0.000000 30 H 7.861692 5.969799 5.347077 3.668197 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.554826 -0.787534 0.187504 2 6 0 -3.456090 0.215114 0.550837 3 6 0 -2.187082 -0.039215 -0.301679 4 6 0 -0.887055 0.439770 0.372710 5 6 0 0.333205 -0.242855 -0.268863 6 6 0 1.632310 0.281873 0.329145 7 8 0 -5.766721 -0.186501 0.063001 8 8 0 -4.394421 -1.977028 0.069948 9 8 0 -3.855415 1.565647 0.356285 10 8 0 -2.329348 0.630844 -1.553239 11 8 0 -0.769412 1.851960 0.301367 12 8 0 0.202789 -1.637890 -0.036469 13 8 0 2.699128 -0.470729 -0.314091 14 15 0 4.242895 -0.159216 -0.056188 15 8 0 5.178091 -1.006536 -0.821615 16 8 0 4.350971 -0.253207 1.552146 17 8 0 4.394053 1.432297 -0.335218 18 1 0 -3.221078 0.028073 1.610022 19 1 0 -2.104354 -1.113719 -0.483724 20 1 0 -0.903833 0.168342 1.435524 21 1 0 0.331984 -0.025435 -1.349301 22 1 0 1.670956 0.087794 1.406080 23 1 0 1.761311 1.348056 0.134817 24 1 0 -6.415692 -0.889179 -0.129691 25 1 0 -4.817634 1.619154 0.473162 26 1 0 -2.983443 1.338245 -1.388137 27 1 0 -1.047486 2.084425 -0.603288 28 1 0 1.014867 -2.054790 -0.368632 29 1 0 5.238367 -0.556838 1.802106 30 1 0 4.872109 1.560346 -1.170949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247695 0.1384019 0.1321593 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.6041343275 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09960774 A.U. after 12 cycles Convg = 0.7148D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003073110 RMS 0.000598405 Step number 37 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00002 0.00074 0.00114 0.00265 0.00291 Eigenvalues --- 0.00391 0.00465 0.00908 0.01122 0.01321 Eigenvalues --- 0.01735 0.02365 0.03886 0.03895 0.04025 Eigenvalues --- 0.04439 0.04576 0.04679 0.04936 0.05092 Eigenvalues --- 0.05572 0.05646 0.05780 0.05977 0.06439 Eigenvalues --- 0.07309 0.07356 0.07783 0.08485 0.11585 Eigenvalues --- 0.12055 0.13612 0.14304 0.14798 0.15296 Eigenvalues --- 0.15726 0.16036 0.16243 0.16483 0.16800 Eigenvalues --- 0.17288 0.17636 0.18363 0.19303 0.19695 Eigenvalues --- 0.20033 0.20990 0.21178 0.21777 0.22750 Eigenvalues --- 0.23296 0.23390 0.24954 0.26174 0.27453 Eigenvalues --- 0.28555 0.31010 0.34090 0.34212 0.34255 Eigenvalues --- 0.34352 0.34411 0.34576 0.35630 0.37912 Eigenvalues --- 0.39717 0.41964 0.42023 0.42884 0.46346 Eigenvalues --- 0.51312 0.51384 0.51672 0.51858 0.54169 Eigenvalues --- 0.69429 0.74532 0.76302 0.77551 0.90173 Eigenvalues --- 0.94209 0.97835 1.01599 1.209191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.95236 -0.10409 -0.01744 0.16917 Cosine: 0.987 > 0.710 Length: 0.933 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02063871 RMS(Int)= 0.00029777 Iteration 2 RMS(Cart)= 0.00035012 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89353 -0.00074 -0.00022 -0.00196 -0.00219 2.89134 R2 2.56713 0.00053 0.00049 0.00185 0.00234 2.56947 R3 2.27902 0.00055 -0.00000 -0.00032 -0.00032 2.27870 R4 2.92868 -0.00147 -0.00050 0.00041 -0.00009 2.92859 R5 2.68664 -0.00103 -0.00027 0.00041 0.00014 2.68677 R6 2.08049 -0.00002 -0.00009 0.00053 0.00044 2.08093 R7 2.91183 0.00307 0.00121 -0.00481 -0.00360 2.90823 R8 2.69617 0.00045 0.00003 0.00171 0.00174 2.69791 R9 2.06538 -0.00022 -0.00010 0.00002 -0.00008 2.06530 R10 2.90713 0.00006 -0.00001 0.00028 0.00027 2.90739 R11 2.68129 -0.00155 -0.00040 0.00132 0.00093 2.68221 R12 2.07313 -0.00005 -0.00002 0.00005 0.00003 2.07316 R13 2.87873 -0.00055 -0.00017 0.00132 0.00115 2.87989 R14 2.68390 0.00013 0.00022 -0.00079 -0.00057 2.68333 R15 2.08266 0.00012 0.00005 -0.00024 -0.00019 2.08247 R16 2.75035 0.00007 -0.00023 -0.00069 -0.00092 2.74944 R17 2.06918 -0.00014 -0.00002 -0.00015 -0.00016 2.06902 R18 2.06244 0.00001 0.00004 0.00007 0.00010 2.06255 R19 1.84386 -0.00006 -0.00000 -0.00139 -0.00139 1.84247 R20 1.83448 0.00002 -0.00001 -0.00006 -0.00007 1.83441 R21 1.84722 -0.00026 0.00003 0.00025 0.00028 1.84749 R22 1.84165 -0.00040 -0.00011 -0.00090 -0.00101 1.84064 R23 1.83567 -0.00003 -0.00003 -0.00006 -0.00009 1.83558 R24 3.01574 0.00167 0.00127 0.00422 0.00549 3.02123 R25 2.78914 -0.00064 -0.00014 -0.00118 -0.00132 2.78782 R26 3.05134 0.00061 0.00099 -0.00292 -0.00193 3.04941 R27 3.06673 0.00046 -0.00035 -0.00042 -0.00078 3.06595 R28 1.83425 0.00062 0.00009 -0.00045 -0.00036 1.83388 R29 1.83545 0.00032 -0.00001 -0.00077 -0.00078 1.83467 A1 1.95216 -0.00145 -0.00030 0.00098 0.00069 1.95284 A2 2.18162 0.00037 0.00001 -0.00033 -0.00032 2.18130 A3 2.14850 0.00108 0.00030 -0.00075 -0.00046 2.14804 A4 1.92792 0.00040 -0.00065 0.00020 -0.00044 1.92747 A5 1.96927 -0.00048 -0.00002 0.00109 0.00106 1.97033 A6 1.84441 0.00003 0.00044 -0.00047 -0.00003 1.84439 A7 1.88662 -0.00037 -0.00028 0.00100 0.00073 1.88735 A8 1.90345 0.00005 0.00031 0.00004 0.00035 1.90379 A9 1.93157 0.00040 0.00022 -0.00194 -0.00172 1.92984 A10 1.98130 0.00042 0.00044 -0.00045 -0.00001 1.98129 A11 1.90056 -0.00113 -0.00077 0.00021 -0.00055 1.90001 A12 1.89119 -0.00019 -0.00041 0.00117 0.00077 1.89195 A13 1.89870 0.00113 0.00134 0.00073 0.00206 1.90077 A14 1.89088 -0.00007 -0.00008 -0.00089 -0.00096 1.88991 A15 1.89985 -0.00018 -0.00058 -0.00081 -0.00139 1.89846 A16 1.92705 -0.00002 -0.00001 -0.00035 -0.00037 1.92668 A17 1.93621 0.00086 0.00064 0.00177 0.00241 1.93862 A18 1.91155 0.00013 0.00036 -0.00086 -0.00050 1.91105 A19 1.93360 -0.00069 -0.00042 0.00131 0.00090 1.93450 A20 1.88218 0.00008 -0.00005 0.00090 0.00085 1.88302 A21 1.87154 -0.00038 -0.00054 -0.00290 -0.00344 1.86810 A22 1.93894 0.00012 0.00027 -0.00005 0.00023 1.93916 A23 1.87001 -0.00005 -0.00015 0.00107 0.00092 1.87093 A24 1.89698 0.00007 0.00027 -0.00232 -0.00205 1.89493 A25 1.93094 -0.00005 -0.00017 -0.00012 -0.00029 1.93065 A26 1.89424 -0.00017 -0.00023 0.00112 0.00089 1.89513 A27 1.93273 0.00009 0.00002 0.00024 0.00026 1.93299 A28 1.84780 0.00011 0.00012 -0.00035 -0.00023 1.84757 A29 1.93386 -0.00019 -0.00023 -0.00006 -0.00029 1.93357 A30 1.94700 -0.00007 -0.00016 0.00011 -0.00005 1.94696 A31 1.89353 0.00004 0.00043 0.00103 0.00146 1.89498 A32 1.91753 0.00009 0.00009 -0.00039 -0.00030 1.91723 A33 1.92208 0.00004 -0.00022 -0.00030 -0.00053 1.92155 A34 1.86798 -0.00048 -0.00020 -0.00029 -0.00049 1.86749 A35 1.89050 -0.00078 -0.00055 0.00125 0.00071 1.89121 A36 1.83219 -0.00064 -0.00067 0.00144 0.00077 1.83296 A37 1.83426 -0.00193 -0.00080 0.00367 0.00286 1.83712 A38 1.86381 0.00009 -0.00008 -0.00020 -0.00029 1.86352 A39 2.13732 -0.00009 -0.00074 -0.00338 -0.00412 2.13320 A40 2.00101 -0.00064 -0.00106 -0.00017 -0.00123 1.99978 A41 1.78683 -0.00059 0.00212 -0.00490 -0.00279 1.78404 A42 1.82735 0.00124 -0.00113 0.00270 0.00156 1.82892 A43 2.02721 0.00151 -0.00029 0.00587 0.00558 2.03279 A44 1.99854 0.00014 0.00202 -0.00202 0.00001 1.99854 A45 1.79478 -0.00182 -0.00181 -0.00202 -0.00384 1.79094 A46 1.91336 0.00106 -0.00045 0.00963 0.00918 1.92254 A47 1.89978 0.00059 0.00076 -0.00117 -0.00041 1.89937 D1 -2.36874 0.00038 0.00829 -0.02160 -0.01330 -2.38204 D2 -0.25485 -0.00014 0.00747 -0.01941 -0.01195 -0.26680 D3 1.85807 0.00010 0.00801 -0.02148 -0.01347 1.84460 D4 0.81771 0.00041 0.00800 -0.01909 -0.01109 0.80661 D5 2.93159 -0.00011 0.00717 -0.01691 -0.00974 2.92186 D6 -1.23867 0.00012 0.00772 -0.01898 -0.01126 -1.24993 D7 -3.10015 -0.00001 -0.00079 0.00442 0.00362 -3.09653 D8 -0.00242 -0.00005 -0.00051 0.00198 0.00147 -0.00095 D9 -2.69096 0.00003 -0.00088 0.00042 -0.00046 -2.69142 D10 1.47433 -0.00087 -0.00234 -0.00036 -0.00269 1.47164 D11 -0.58965 0.00008 -0.00099 -0.00017 -0.00115 -0.59081 D12 1.42992 0.00062 -0.00025 -0.00173 -0.00199 1.42793 D13 -0.68797 -0.00029 -0.00171 -0.00252 -0.00422 -0.69220 D14 -2.75196 0.00067 -0.00036 -0.00233 -0.00268 -2.75464 D15 -0.67118 0.00033 -0.00054 -0.00000 -0.00054 -0.67172 D16 -2.78908 -0.00058 -0.00199 -0.00079 -0.00277 -2.79185 D17 1.43012 0.00038 -0.00064 -0.00060 -0.00123 1.42889 D18 0.49833 -0.00011 -0.00596 0.00628 0.00033 0.49866 D19 2.63553 -0.00018 -0.00698 0.00796 0.00098 2.63651 D20 -1.56424 -0.00011 -0.00665 0.00749 0.00084 -1.56340 D21 2.81004 0.00033 0.00160 0.02598 0.02758 2.83762 D22 -1.32259 0.00003 0.00151 0.02864 0.03015 -1.29244 D23 0.73997 0.00017 0.00145 0.02561 0.02707 0.76704 D24 -1.35421 -0.00002 0.00188 0.02647 0.02835 -1.32586 D25 0.79635 -0.00033 0.00179 0.02913 0.03092 0.82726 D26 2.85890 -0.00019 0.00173 0.02611 0.02784 2.88674 D27 0.70856 0.00035 0.00189 0.02540 0.02729 0.73586 D28 2.85912 0.00005 0.00180 0.02807 0.02986 2.88898 D29 -1.36151 0.00018 0.00174 0.02504 0.02678 -1.33473 D30 0.39593 0.00059 0.00483 0.00217 0.00699 0.40293 D31 -1.77163 0.00007 0.00391 0.00212 0.00603 -1.76560 D32 2.45445 -0.00038 0.00358 0.00323 0.00681 2.46126 D33 3.08199 0.00004 -0.00215 0.00059 -0.00156 3.08044 D34 -1.09024 0.00002 -0.00230 0.00109 -0.00120 -1.09144 D35 0.99899 0.00014 -0.00221 0.00071 -0.00150 0.99750 D36 0.92992 -0.00056 -0.00267 -0.00233 -0.00500 0.92492 D37 3.04088 -0.00058 -0.00281 -0.00183 -0.00464 3.03623 D38 -1.15308 -0.00046 -0.00273 -0.00221 -0.00494 -1.15802 D39 -1.11329 0.00023 -0.00175 -0.00010 -0.00186 -1.11515 D40 0.99766 0.00022 -0.00190 0.00040 -0.00150 0.99616 D41 3.08689 0.00033 -0.00181 0.00002 -0.00180 3.08510 D42 -0.73999 0.00014 -0.00115 -0.02374 -0.02488 -0.76488 D43 1.40678 0.00023 -0.00101 -0.02202 -0.02303 1.38376 D44 -2.82666 -0.00028 -0.00161 -0.02193 -0.02354 -2.85020 D45 3.10309 -0.00009 -0.00142 0.00186 0.00044 3.10353 D46 1.05347 -0.00010 -0.00189 0.00087 -0.00101 1.05246 D47 -1.09472 0.00004 -0.00132 0.00123 -0.00009 -1.09481 D48 1.02839 -0.00008 -0.00130 0.00064 -0.00066 1.02772 D49 -1.02123 -0.00009 -0.00176 -0.00035 -0.00211 -1.02334 D50 3.11376 0.00006 -0.00119 0.00000 -0.00119 3.11257 D51 -1.09546 -0.00005 -0.00107 -0.00032 -0.00138 -1.09684 D52 3.13811 -0.00006 -0.00153 -0.00130 -0.00283 3.13528 D53 0.98992 0.00009 -0.00096 -0.00095 -0.00191 0.98800 D54 -3.05016 -0.00007 -0.00270 -0.00470 -0.00739 -3.05755 D55 -0.93415 0.00001 -0.00256 -0.00416 -0.00672 -0.94087 D56 1.16687 -0.00018 -0.00295 -0.00267 -0.00562 1.16125 D57 3.05923 0.00017 0.00732 -0.00306 0.00426 3.06349 D58 -1.14749 0.00002 0.00734 -0.00280 0.00454 -1.14295 D59 0.95458 0.00014 0.00739 -0.00277 0.00461 0.95919 D60 -3.11752 0.00005 -0.00393 -0.00242 -0.00635 -3.12387 D61 0.95491 -0.00103 -0.00448 -0.00610 -0.01058 0.94433 D62 -0.91290 0.00075 -0.00289 -0.00308 -0.00597 -0.91887 D63 2.60979 -0.00003 -0.04088 0.10069 0.05981 2.66961 D64 0.41604 0.00030 -0.04096 0.10100 0.06004 0.47609 D65 -1.78062 0.00055 -0.04197 0.10142 0.05945 -1.72117 D66 -1.88260 -0.00025 -0.01660 -0.00072 -0.01731 -1.89992 D67 0.32356 -0.00004 -0.01748 -0.00023 -0.01770 0.30585 D68 2.53864 0.00062 -0.01791 0.00443 -0.01348 2.52516 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.068112 0.001800 NO RMS Displacement 0.020699 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530031 0.000000 3 C 2.529531 1.549741 0.000000 4 C 3.869089 2.583337 1.538968 0.000000 5 C 4.944683 3.906951 2.526940 1.538525 0.000000 6 C 6.284686 5.095854 3.883189 2.525498 1.523971 7 O 1.359707 2.396042 3.606160 4.930348 6.115395 8 O 1.205834 2.431128 2.954730 4.264740 5.054321 9 O 2.460661 1.421779 2.407274 3.172949 4.597948 10 O 3.158648 2.422924 1.427672 2.414641 3.065743 11 O 4.602772 3.139452 2.440069 1.419366 2.436255 12 O 4.857050 4.160224 2.887684 2.382245 1.419957 13 O 7.286506 6.257472 4.903368 3.763245 2.377206 14 P 8.832111 7.735499 6.435410 5.183089 3.918067 15 O 9.800629 8.833763 7.447624 6.349635 4.937885 16 O 9.023307 7.879040 6.786359 5.400922 4.402158 17 O 9.239217 7.992648 6.746386 5.424368 4.398072 18 H 2.112826 1.101178 2.174844 2.673014 4.041365 19 H 2.561503 2.159964 1.092909 2.149006 2.604651 20 H 3.975178 2.709399 2.167689 1.097071 2.146529 21 H 5.178961 4.238940 2.724239 2.159031 1.101995 22 H 6.410434 5.206320 4.219711 2.781336 2.169211 23 H 6.664793 5.349532 4.206106 2.810777 2.176196 24 H 1.890655 3.230601 4.319747 5.707527 6.787856 25 H 2.439161 1.957844 3.205706 4.103253 5.521848 26 H 3.079041 2.292607 1.928092 2.880054 3.821301 27 H 4.604215 3.256019 2.442741 1.921209 2.718437 28 H 5.757355 5.112757 3.782041 3.223938 1.937990 29 H 9.942047 8.821764 7.734241 6.362110 5.338486 30 H 9.828303 8.622471 7.308172 6.084780 4.984429 6 7 8 9 10 6 C 0.000000 7 O 7.423184 0.000000 8 O 6.448049 2.256620 0.000000 9 O 5.628762 2.612937 3.593724 0.000000 10 O 4.388537 3.893607 3.690682 2.619520 0.000000 11 O 2.868849 5.391714 5.265341 3.081067 2.732489 12 O 2.421319 6.163713 4.630994 5.192379 3.701155 13 O 1.454940 8.486511 7.275375 6.886504 5.274455 14 P 2.674615 10.017714 8.842084 8.279718 6.771194 15 O 3.942860 11.022727 9.683452 9.456124 7.700723 16 O 3.017155 10.223783 9.038393 8.474573 7.396196 17 O 3.067535 10.298975 9.446094 8.263808 6.872462 18 H 5.035786 2.981459 2.789986 2.081904 3.342574 19 H 4.075732 3.823163 2.503337 3.310475 2.058402 20 H 2.771676 5.070690 4.311670 3.454859 3.347098 21 H 2.146456 6.261551 5.312460 4.771300 2.722480 22 H 1.094879 7.570699 6.551245 5.818746 4.997730 23 H 1.091453 7.680103 6.997438 5.609036 4.476678 24 H 8.150664 0.974993 2.304122 3.582586 4.592483 25 H 6.582831 2.083776 3.644630 0.970729 3.359699 26 H 5.020299 3.502495 3.881840 1.967407 0.977651 27 H 3.344525 5.285476 5.309936 2.998939 2.191485 28 H 2.517983 7.065471 5.449656 6.114069 4.420431 29 H 3.978526 11.157777 9.914983 9.436221 8.348515 30 H 3.804607 10.868645 10.022245 8.855594 7.279791 11 12 13 14 15 11 O 0.000000 12 O 3.639526 0.000000 13 O 4.219134 2.768858 0.000000 14 P 5.411494 4.303095 1.598765 0.000000 15 O 6.694468 5.076518 2.587372 1.475249 0.000000 16 O 5.658109 4.646447 2.500399 1.613677 2.627263 17 O 5.222668 5.207272 2.551976 1.622433 2.606605 18 H 3.299154 4.180274 6.260541 7.663332 8.822675 19 H 3.348925 2.412098 4.857550 6.442354 7.304036 20 H 2.032359 2.580515 4.057585 5.369228 6.592831 21 H 2.733561 2.083165 2.623106 4.126588 4.979907 22 H 3.203888 2.686651 2.080978 2.965974 4.292220 23 H 2.585300 3.372567 2.094398 2.908705 4.257697 24 H 6.280734 6.680663 9.135633 10.693476 11.630119 25 H 4.038683 6.017017 7.833792 9.239671 10.407723 26 H 2.839220 4.548128 6.033755 7.476138 8.485025 27 H 0.974026 3.964553 4.526059 5.752498 6.937147 28 H 4.347913 0.971347 2.314146 3.760974 4.319677 29 H 6.621744 5.488147 3.321883 2.150539 2.687839 30 H 5.856341 5.785954 3.105751 2.142768 2.604702 16 17 18 19 20 16 O 0.000000 17 O 2.525800 0.000000 18 H 7.580903 7.989518 0.000000 19 H 6.815822 6.994621 2.633777 0.000000 20 H 5.260512 5.732177 2.337781 2.587999 0.000000 21 H 4.956722 4.440571 4.627424 2.820044 3.052248 22 H 2.691038 3.501690 4.911271 4.388021 2.578224 23 H 3.345341 2.678831 5.359282 4.630883 3.194305 24 H 10.913756 11.063014 3.745557 4.335877 5.827500 25 H 9.406514 9.232928 2.523602 3.970166 4.298759 26 H 8.032869 7.433411 3.283204 2.759282 3.705702 27 H 6.231822 5.467706 3.709577 3.389812 2.803561 28 H 4.252815 4.860845 5.150757 3.265129 3.449713 29 H 0.970450 3.011582 8.494454 7.722395 6.188882 30 H 3.304705 0.970866 8.710665 7.533922 6.503701 21 22 23 24 25 21 H 0.000000 22 H 3.066193 0.000000 23 H 2.476910 1.791999 0.000000 24 H 6.913288 8.295522 8.479601 0.000000 25 H 5.684206 6.736300 6.576839 3.037350 0.000000 26 H 3.550412 5.562432 4.966446 4.291857 2.632281 27 H 2.618483 3.910383 2.974098 6.162919 3.934921 28 H 2.352604 2.863974 3.521259 7.544176 6.950801 29 H 5.864154 3.635919 4.280561 11.832329 10.363935 30 H 4.835990 4.371991 3.394838 11.617868 9.823094 26 27 28 29 30 26 H 0.000000 27 H 2.233402 0.000000 28 H 5.316658 4.622739 0.000000 29 H 8.997712 7.192818 5.013762 0.000000 30 H 7.855823 5.967338 5.360155 3.637002 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562960 -0.770586 0.195369 2 6 0 -3.458486 0.229275 0.543807 3 6 0 -2.186161 -0.056293 -0.293652 4 6 0 -0.887984 0.425711 0.377788 5 6 0 0.332909 -0.253688 -0.266336 6 6 0 1.632570 0.275918 0.327706 7 8 0 -5.772878 -0.164160 0.064419 8 8 0 -4.410018 -1.962490 0.095328 9 8 0 -3.843210 1.579260 0.318008 10 8 0 -2.315762 0.584075 -1.563053 11 8 0 -0.773106 1.838845 0.311049 12 8 0 0.208555 -1.648845 -0.033202 13 8 0 2.699359 -0.473562 -0.318123 14 15 0 4.244105 -0.155384 -0.056261 15 8 0 5.182563 -1.002872 -0.816144 16 8 0 4.341784 -0.237508 1.552362 17 8 0 4.393138 1.435165 -0.339513 18 1 0 -3.232902 0.064200 1.608915 19 1 0 -2.111091 -1.135342 -0.450069 20 1 0 -0.902926 0.154322 1.440656 21 1 0 0.326267 -0.036205 -1.346637 22 1 0 1.674087 0.083903 1.404816 23 1 0 1.757724 1.342320 0.131768 24 1 0 -6.425576 -0.865954 -0.114697 25 1 0 -4.805467 1.645356 0.427581 26 1 0 -2.960370 1.304787 -1.418641 27 1 0 -1.030912 2.074344 -0.598238 28 1 0 1.018497 -2.063186 -0.373542 29 1 0 5.241179 -0.484356 1.820555 30 1 0 4.887188 1.561312 -1.165699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302734 0.1383270 0.1321660 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7401159694 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09965434 A.U. after 11 cycles Convg = 0.6082D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003226872 RMS 0.000585773 Step number 38 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.09D-01 RLast= 1.49D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00003 0.00074 0.00085 0.00192 0.00339 Eigenvalues --- 0.00387 0.00457 0.00931 0.01163 0.01292 Eigenvalues --- 0.01711 0.02234 0.03870 0.03875 0.03962 Eigenvalues --- 0.04420 0.04560 0.04629 0.04928 0.05080 Eigenvalues --- 0.05585 0.05647 0.05780 0.06055 0.06614 Eigenvalues --- 0.07303 0.07358 0.07992 0.08528 0.11567 Eigenvalues --- 0.11982 0.13606 0.14301 0.15091 0.15703 Eigenvalues --- 0.16014 0.16166 0.16243 0.16581 0.16793 Eigenvalues --- 0.17225 0.17745 0.18758 0.19381 0.19885 Eigenvalues --- 0.20028 0.20843 0.21116 0.21573 0.22698 Eigenvalues --- 0.23294 0.23382 0.25169 0.26328 0.27444 Eigenvalues --- 0.28648 0.31076 0.34080 0.34211 0.34246 Eigenvalues --- 0.34335 0.34400 0.34565 0.35643 0.37545 Eigenvalues --- 0.39647 0.41817 0.41976 0.42819 0.47304 Eigenvalues --- 0.51307 0.51376 0.51640 0.51787 0.55402 Eigenvalues --- 0.65133 0.73290 0.77400 0.77549 0.90526 Eigenvalues --- 0.94224 0.97909 1.01386 1.195951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27777 -0.08280 -0.04061 0.03008 -0.18444 Cosine: 0.986 > 0.670 Length: 0.962 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01922669 RMS(Int)= 0.00056540 Iteration 2 RMS(Cart)= 0.00058062 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89134 -0.00032 -0.00027 -0.00118 -0.00145 2.88989 R2 2.56947 -0.00031 0.00082 -0.00099 -0.00016 2.56931 R3 2.27870 0.00079 -0.00011 0.00019 0.00008 2.27877 R4 2.92859 -0.00158 0.00039 -0.00082 -0.00043 2.92815 R5 2.68677 -0.00109 0.00019 -0.00020 -0.00001 2.68676 R6 2.08093 -0.00009 0.00018 0.00025 0.00043 2.08135 R7 2.90823 0.00323 -0.00275 0.00007 -0.00268 2.90555 R8 2.69791 -0.00016 0.00037 0.00054 0.00092 2.69883 R9 2.06530 -0.00019 0.00001 0.00009 0.00010 2.06540 R10 2.90739 0.00001 0.00000 0.00025 0.00025 2.90764 R11 2.68221 -0.00149 0.00063 -0.00027 0.00036 2.68257 R12 2.07316 -0.00005 0.00003 0.00006 0.00009 2.07326 R13 2.87989 -0.00077 0.00053 0.00021 0.00074 2.88063 R14 2.68333 0.00024 -0.00008 -0.00051 -0.00059 2.68274 R15 2.08247 0.00012 -0.00017 0.00003 -0.00014 2.08233 R16 2.74944 0.00034 -0.00046 -0.00013 -0.00060 2.74884 R17 2.06902 -0.00013 0.00002 -0.00024 -0.00023 2.06879 R18 2.06255 0.00001 0.00011 -0.00001 0.00010 2.06265 R19 1.84247 0.00059 -0.00035 -0.00038 -0.00073 1.84174 R20 1.83441 0.00006 -0.00009 0.00007 -0.00002 1.83440 R21 1.84749 -0.00055 0.00010 -0.00014 -0.00004 1.84745 R22 1.84064 -0.00016 -0.00039 -0.00030 -0.00069 1.83995 R23 1.83558 0.00000 -0.00002 -0.00001 -0.00004 1.83554 R24 3.02123 -0.00039 0.00138 0.00039 0.00177 3.02299 R25 2.78782 0.00002 -0.00030 -0.00059 -0.00090 2.78692 R26 3.04941 0.00105 -0.00072 -0.00201 -0.00273 3.04668 R27 3.06595 0.00104 0.00031 -0.00094 -0.00063 3.06532 R28 1.83388 0.00068 -0.00018 -0.00029 -0.00047 1.83341 R29 1.83467 0.00077 -0.00021 -0.00013 -0.00033 1.83434 A1 1.95284 -0.00183 0.00108 0.00007 0.00115 1.95399 A2 2.18130 0.00073 -0.00050 -0.00141 -0.00191 2.17938 A3 2.14804 0.00109 -0.00063 0.00133 0.00071 2.14875 A4 1.92747 0.00065 -0.00047 0.00002 -0.00045 1.92702 A5 1.97033 -0.00077 0.00129 -0.00029 0.00100 1.97133 A6 1.84439 -0.00000 -0.00037 -0.00068 -0.00105 1.84333 A7 1.88735 -0.00037 0.00033 -0.00019 0.00014 1.88749 A8 1.90379 -0.00002 -0.00002 0.00009 0.00007 1.90386 A9 1.92984 0.00055 -0.00082 0.00108 0.00026 1.93011 A10 1.98129 0.00051 -0.00063 0.00154 0.00091 1.98219 A11 1.90001 -0.00106 0.00030 -0.00154 -0.00125 1.89876 A12 1.89195 -0.00027 0.00065 -0.00078 -0.00013 1.89183 A13 1.90077 0.00090 0.00012 0.00017 0.00029 1.90106 A14 1.88991 -0.00002 -0.00069 0.00161 0.00093 1.89084 A15 1.89846 -0.00008 0.00028 -0.00109 -0.00081 1.89765 A16 1.92668 0.00017 -0.00006 -0.00046 -0.00053 1.92616 A17 1.93862 0.00065 0.00038 0.00116 0.00154 1.94016 A18 1.91105 0.00012 -0.00068 0.00056 -0.00011 1.91093 A19 1.93450 -0.00072 0.00057 0.00002 0.00059 1.93509 A20 1.88302 -0.00004 0.00064 -0.00060 0.00004 1.88306 A21 1.86810 -0.00021 -0.00087 -0.00073 -0.00161 1.86650 A22 1.93916 0.00018 0.00004 0.00046 0.00050 1.93966 A23 1.87093 -0.00021 0.00036 0.00007 0.00043 1.87136 A24 1.89493 0.00019 -0.00070 -0.00099 -0.00169 1.89324 A25 1.93065 0.00001 -0.00016 -0.00008 -0.00024 1.93041 A26 1.89513 -0.00027 0.00046 0.00025 0.00070 1.89584 A27 1.93299 0.00010 -0.00002 0.00027 0.00026 1.93325 A28 1.84757 0.00003 -0.00002 -0.00087 -0.00089 1.84668 A29 1.93357 -0.00016 -0.00011 0.00024 0.00013 1.93369 A30 1.94696 -0.00008 -0.00016 0.00070 0.00054 1.94750 A31 1.89498 0.00002 0.00034 0.00039 0.00073 1.89572 A32 1.91723 0.00015 0.00014 -0.00027 -0.00013 1.91709 A33 1.92155 0.00004 -0.00017 -0.00021 -0.00038 1.92117 A34 1.86749 -0.00047 0.00021 -0.00108 -0.00087 1.86662 A35 1.89121 -0.00102 0.00048 0.00056 0.00105 1.89225 A36 1.83296 -0.00082 0.00094 -0.00212 -0.00117 1.83179 A37 1.83712 -0.00188 0.00223 -0.00058 0.00166 1.83878 A38 1.86352 0.00013 -0.00011 0.00012 0.00000 1.86352 A39 2.13320 0.00038 -0.00073 0.00064 -0.00009 2.13312 A40 1.99978 -0.00032 0.00112 -0.00347 -0.00235 1.99744 A41 1.78404 -0.00109 -0.00265 -0.00255 -0.00520 1.77885 A42 1.82892 0.00102 0.00074 0.00665 0.00738 1.83630 A43 2.03279 0.00125 0.00153 0.00669 0.00821 2.04100 A44 1.99854 -0.00029 -0.00171 -0.00127 -0.00298 1.99556 A45 1.79094 -0.00067 0.00085 -0.00621 -0.00535 1.78559 A46 1.92254 0.00052 0.00192 0.00532 0.00724 1.92978 A47 1.89937 0.00078 -0.00193 -0.00077 -0.00270 1.89667 D1 -2.38204 0.00047 -0.00284 0.00539 0.00255 -2.37949 D2 -0.26680 -0.00007 -0.00186 0.00496 0.00310 -0.26370 D3 1.84460 0.00016 -0.00236 0.00566 0.00330 1.84790 D4 0.80661 0.00043 -0.00190 0.00568 0.00378 0.81040 D5 2.92186 -0.00010 -0.00093 0.00525 0.00432 2.92618 D6 -1.24993 0.00012 -0.00143 0.00596 0.00453 -1.24540 D7 -3.09653 -0.00011 0.00049 0.00375 0.00425 -3.09228 D8 -0.00095 -0.00008 -0.00042 0.00338 0.00296 0.00201 D9 -2.69142 -0.00009 -0.00392 -0.01168 -0.01560 -2.70702 D10 1.47164 -0.00081 -0.00387 -0.01181 -0.01568 1.45596 D11 -0.59081 0.00003 -0.00474 -0.00919 -0.01393 -0.60474 D12 1.42793 0.00070 -0.00545 -0.01120 -0.01664 1.41129 D13 -0.69220 -0.00003 -0.00539 -0.01133 -0.01672 -0.70892 D14 -2.75464 0.00081 -0.00626 -0.00871 -0.01498 -2.76962 D15 -0.67172 0.00026 -0.00464 -0.01243 -0.01708 -0.68880 D16 -2.79185 -0.00046 -0.00459 -0.01257 -0.01716 -2.80901 D17 1.42889 0.00038 -0.00546 -0.00995 -0.01542 1.41347 D18 0.49866 -0.00020 0.00026 0.00566 0.00592 0.50458 D19 2.63651 -0.00014 0.00074 0.00536 0.00610 2.64261 D20 -1.56340 -0.00006 0.00044 0.00598 0.00642 -1.55698 D21 2.83762 0.00029 0.00399 -0.01220 -0.00820 2.82942 D22 -1.29244 -0.00006 0.00493 -0.01168 -0.00675 -1.29919 D23 0.76704 0.00016 0.00366 -0.01153 -0.00786 0.75917 D24 -1.32586 -0.00008 0.00403 -0.01302 -0.00898 -1.33484 D25 0.82726 -0.00043 0.00497 -0.01250 -0.00753 0.81974 D26 2.88674 -0.00021 0.00370 -0.01235 -0.00864 2.87810 D27 0.73586 0.00032 0.00405 -0.01332 -0.00927 0.72658 D28 2.88898 -0.00003 0.00499 -0.01281 -0.00782 2.88116 D29 -1.33473 0.00019 0.00372 -0.01265 -0.00893 -1.34366 D30 0.40293 0.00058 0.00419 0.00500 0.00919 0.41212 D31 -1.76560 0.00005 0.00470 0.00398 0.00869 -1.75691 D32 2.46126 -0.00039 0.00530 0.00258 0.00787 2.46914 D33 3.08044 -0.00001 -0.00004 0.00360 0.00356 3.08399 D34 -1.09144 -0.00002 0.00001 0.00383 0.00383 -1.08761 D35 0.99750 0.00009 -0.00019 0.00365 0.00346 1.00096 D36 0.92492 -0.00046 -0.00087 0.00242 0.00155 0.92648 D37 3.03623 -0.00047 -0.00082 0.00265 0.00183 3.03806 D38 -1.15802 -0.00036 -0.00102 0.00247 0.00145 -1.15656 D39 -1.11515 0.00021 -0.00051 0.00365 0.00314 -1.11201 D40 0.99616 0.00020 -0.00046 0.00388 0.00342 0.99957 D41 3.08510 0.00031 -0.00066 0.00370 0.00304 3.08814 D42 -0.76488 0.00020 -0.00845 0.00292 -0.00553 -0.77041 D43 1.38376 0.00037 -0.00787 0.00317 -0.00470 1.37905 D44 -2.85020 -0.00018 -0.00731 0.00202 -0.00528 -2.85549 D45 3.10353 -0.00019 0.00187 0.00299 0.00486 3.10838 D46 1.05246 -0.00015 0.00153 0.00291 0.00443 1.05689 D47 -1.09481 -0.00003 0.00193 0.00251 0.00445 -1.09037 D48 1.02772 -0.00006 0.00150 0.00266 0.00415 1.03188 D49 -1.02334 -0.00002 0.00116 0.00257 0.00373 -1.01961 D50 3.11257 0.00010 0.00156 0.00218 0.00374 3.11631 D51 -1.09684 -0.00001 0.00132 0.00221 0.00353 -1.09331 D52 3.13528 0.00002 0.00098 0.00212 0.00310 3.13838 D53 0.98800 0.00015 0.00139 0.00173 0.00312 0.99112 D54 -3.05755 -0.00001 -0.00310 -0.00524 -0.00834 -3.06589 D55 -0.94087 0.00008 -0.00292 -0.00469 -0.00760 -0.94847 D56 1.16125 -0.00018 -0.00246 -0.00425 -0.00671 1.15454 D57 3.06349 0.00015 -0.00299 0.00223 -0.00076 3.06273 D58 -1.14295 -0.00001 -0.00295 0.00224 -0.00071 -1.14367 D59 0.95919 0.00014 -0.00286 0.00205 -0.00081 0.95838 D60 -3.12387 0.00010 -0.00052 -0.00638 -0.00689 -3.13076 D61 0.94433 -0.00048 -0.00116 -0.01079 -0.01198 0.93236 D62 -0.91887 0.00030 -0.00142 -0.00526 -0.00666 -0.92553 D63 2.66961 -0.00012 0.04171 0.03036 0.07204 2.74165 D64 0.47609 0.00034 0.04134 0.03260 0.07394 0.55003 D65 -1.72117 0.00043 0.04191 0.03480 0.07674 -1.64444 D66 -1.89992 -0.00020 0.01522 0.06464 0.07986 -1.82006 D67 0.30585 -0.00002 0.01609 0.06439 0.08047 0.38633 D68 2.52516 0.00089 0.01757 0.06745 0.08503 2.61019 Item Value Threshold Converged? Maximum Force 0.003227 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.112024 0.001800 NO RMS Displacement 0.019197 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529263 0.000000 3 C 2.528318 1.549512 0.000000 4 C 3.870645 2.582730 1.537551 0.000000 5 C 4.943945 3.904743 2.525425 1.538658 0.000000 6 C 6.285938 5.094885 3.882417 2.526362 1.524364 7 O 1.359620 2.396246 3.604798 4.928621 6.113325 8 O 1.205876 2.429272 2.952911 4.269437 5.054769 9 O 2.460817 1.421772 2.407200 3.162875 4.592508 10 O 3.147112 2.422042 1.428157 2.414103 3.070233 11 O 4.604385 3.144501 2.440317 1.419556 2.437012 12 O 4.855486 4.153141 2.884431 2.382486 1.419644 13 O 7.285629 6.254729 4.901074 3.763142 2.376475 14 P 8.833044 7.734450 6.434341 5.184177 3.918407 15 O 9.796726 8.828891 7.443442 6.348097 4.935495 16 O 9.017335 7.866203 6.774680 5.390537 4.392110 17 O 9.252100 8.006701 6.758102 5.437789 4.410085 18 H 2.111516 1.101404 2.174861 2.679081 4.040027 19 H 2.564747 2.159709 1.092964 2.148493 2.600130 20 H 3.981134 2.705962 2.166398 1.097121 2.146709 21 H 5.175214 4.238187 2.722977 2.157834 1.101919 22 H 6.414563 5.205376 4.219563 2.784405 2.169559 23 H 6.665584 5.350351 4.205930 2.810178 2.176968 24 H 1.889718 3.229666 4.318083 5.706644 6.786198 25 H 2.442355 1.958531 3.207267 4.094740 5.517708 26 H 3.068141 2.292458 1.927678 2.874750 3.822073 27 H 4.607682 3.267902 2.447269 1.922269 2.717938 28 H 5.752759 5.104731 3.776983 3.224393 1.937704 29 H 9.950640 8.815887 7.733108 6.356167 5.341167 30 H 9.783512 8.582808 7.262826 6.046931 4.944215 6 7 8 9 10 6 C 0.000000 7 O 7.422091 0.000000 8 O 6.451753 2.257009 0.000000 9 O 5.621095 2.614342 3.593533 0.000000 10 O 4.393516 3.881794 3.676494 2.625670 0.000000 11 O 2.871317 5.388947 5.268971 3.074016 2.729973 12 O 2.421194 6.161749 4.631809 5.183862 3.704596 13 O 1.454625 8.484024 7.276141 6.879628 5.278106 14 P 2.675110 10.016579 8.845132 8.273124 6.775698 15 O 3.941392 11.017884 9.680028 9.448971 7.703730 16 O 3.003943 10.214017 9.038976 8.450445 7.388870 17 O 3.080970 10.309521 9.459576 8.272314 6.888514 18 H 5.038122 2.982471 2.785498 2.082255 3.344698 19 H 4.072149 3.827365 2.505300 3.312730 2.058278 20 H 2.771111 5.071423 4.325153 3.435501 3.345778 21 H 2.147265 6.257650 5.306818 4.772085 2.728290 22 H 1.094758 7.571909 6.559648 5.808030 5.002533 23 H 1.091507 7.678079 7.000116 5.602632 4.482190 24 H 8.150332 0.974609 2.303841 3.583868 4.578951 25 H 6.575699 2.089327 3.647750 0.970720 3.365103 26 H 5.020909 3.490448 3.869517 1.975466 0.977627 27 H 3.344397 5.286155 5.312107 3.007095 2.192638 28 H 2.520939 7.060849 5.445997 6.105749 4.421475 29 H 3.968714 11.158897 9.937958 9.410193 8.348826 30 H 3.777129 10.820472 9.977586 8.811670 7.232641 11 12 13 14 15 11 O 0.000000 12 O 3.640176 0.000000 13 O 4.219105 2.770026 0.000000 14 P 5.412725 4.305079 1.599699 0.000000 15 O 6.694076 5.074417 2.585833 1.474775 0.000000 16 O 5.646217 4.641836 2.494749 1.612233 2.632251 17 O 5.236906 5.218582 2.559687 1.622098 2.603432 18 H 3.318481 4.167566 6.259040 7.664828 8.817961 19 H 3.348695 2.406450 4.851850 6.437892 7.295191 20 H 2.031382 2.582552 4.058482 5.371042 6.592014 21 H 2.732236 2.083014 2.621126 4.125662 4.977115 22 H 3.210232 2.685018 2.081147 2.967198 4.289852 23 H 2.586053 3.372755 2.094070 2.908578 4.258148 24 H 6.277934 6.680024 9.133782 10.693096 11.625489 25 H 4.031224 6.010566 7.827847 9.233559 10.401325 26 H 2.831468 4.548290 6.033952 7.477020 8.485498 27 H 0.973661 3.964320 4.521953 5.748982 6.932264 28 H 4.349023 0.971328 2.318534 3.766518 4.319845 29 H 6.600665 5.511038 3.332942 2.153986 2.718162 30 H 5.819718 5.750651 3.076302 2.140463 2.610886 16 17 18 19 20 16 O 0.000000 17 O 2.518999 0.000000 18 H 7.571114 8.009860 0.000000 19 H 6.804179 7.001742 2.627449 0.000000 20 H 5.251054 5.745174 2.340098 2.591079 0.000000 21 H 4.946113 4.450672 4.627746 2.813990 3.051520 22 H 2.678550 3.516126 4.913472 4.385691 2.579924 23 H 3.327733 2.693571 5.366401 4.627947 3.190405 24 H 10.906719 11.073334 3.743803 4.340225 5.830852 25 H 9.382665 9.241166 2.522203 3.975716 4.281451 26 H 8.019741 7.446420 3.287228 2.760348 3.697938 27 H 6.216030 5.476533 3.733385 3.391167 2.803927 28 H 4.255824 4.873253 5.138084 3.255870 3.453582 29 H 0.970199 2.972079 8.490448 7.730225 6.183992 30 H 3.317662 0.970689 8.683128 7.483929 6.473917 21 22 23 24 25 21 H 0.000000 22 H 3.066754 0.000000 23 H 2.479468 1.791706 0.000000 24 H 6.908574 8.298211 8.477899 0.000000 25 H 5.686067 6.725931 6.570208 3.042773 0.000000 26 H 3.554074 5.562429 4.967426 4.278713 2.638635 27 H 2.615477 3.913982 2.973132 6.162117 3.941297 28 H 2.349979 2.866438 3.524334 7.540274 6.944313 29 H 5.865678 3.625230 4.251077 11.840291 10.338546 30 H 4.785215 4.359058 3.367187 11.568138 9.778776 26 27 28 29 30 26 H 0.000000 27 H 2.232830 0.000000 28 H 5.315371 4.620834 0.000000 29 H 8.987100 7.168712 5.051144 0.000000 30 H 7.807305 5.918657 5.328297 3.638909 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.563904 -0.766662 0.192719 2 6 0 -3.456597 0.226731 0.547244 3 6 0 -2.184664 -0.060439 -0.289838 4 6 0 -0.887864 0.431621 0.373676 5 6 0 0.332866 -0.257784 -0.260364 6 6 0 1.633342 0.276765 0.328452 7 8 0 -5.771243 -0.155835 0.059340 8 8 0 -4.414035 -1.958901 0.091518 9 8 0 -3.834660 1.579709 0.328255 10 8 0 -2.320741 0.569539 -1.564296 11 8 0 -0.772279 1.843868 0.288029 12 8 0 0.206302 -1.649558 -0.010690 13 8 0 2.698481 -0.478650 -0.312454 14 15 0 4.244673 -0.158510 -0.055862 15 8 0 5.178685 -1.020426 -0.803982 16 8 0 4.332805 -0.209754 1.553144 17 8 0 4.407483 1.426337 -0.360749 18 1 0 -3.233469 0.054435 1.611959 19 1 0 -2.106372 -1.140371 -0.438791 20 1 0 -0.902836 0.176180 1.440541 21 1 0 0.326371 -0.052886 -1.343046 22 1 0 1.675567 0.094173 1.407049 23 1 0 1.759157 1.341448 0.123488 24 1 0 -6.425481 -0.855663 -0.119757 25 1 0 -4.795976 1.651814 0.442147 26 1 0 -2.961914 1.293439 -1.420696 27 1 0 -1.024863 2.068310 -0.625122 28 1 0 1.012751 -2.069991 -0.351797 29 1 0 5.242328 -0.389361 1.839144 30 1 0 4.839188 1.534082 -1.223453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311142 0.1383624 0.1322075 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.9693938093 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09972652 A.U. after 11 cycles Convg = 0.4251D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004069534 RMS 0.000682347 Step number 39 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.02D-01 DXMaxT set to 6.07D-01 Eigenvalues --- 0.00003 0.00068 0.00120 0.00203 0.00327 Eigenvalues --- 0.00400 0.00458 0.00933 0.01165 0.01268 Eigenvalues --- 0.01693 0.02195 0.03835 0.03880 0.03958 Eigenvalues --- 0.04447 0.04591 0.04601 0.04926 0.05074 Eigenvalues --- 0.05584 0.05652 0.05783 0.06068 0.06694 Eigenvalues --- 0.07346 0.07358 0.07895 0.08527 0.11583 Eigenvalues --- 0.12023 0.13609 0.14285 0.15076 0.15762 Eigenvalues --- 0.16030 0.16241 0.16397 0.16805 0.16954 Eigenvalues --- 0.17386 0.17692 0.18804 0.19473 0.20007 Eigenvalues --- 0.20348 0.21172 0.21275 0.21729 0.22676 Eigenvalues --- 0.23330 0.23416 0.24852 0.26287 0.27452 Eigenvalues --- 0.28665 0.31046 0.34083 0.34211 0.34244 Eigenvalues --- 0.34345 0.34394 0.34573 0.35749 0.37937 Eigenvalues --- 0.39750 0.41705 0.42036 0.42844 0.47170 Eigenvalues --- 0.51304 0.51375 0.51460 0.51892 0.55283 Eigenvalues --- 0.61525 0.73111 0.77535 0.77651 0.91405 Eigenvalues --- 0.94397 0.97795 1.01118 1.243321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.51059 -0.43384 -0.51129 -0.09939 0.08856 DIIS coeff's: 0.44536 Cosine: 0.929 > 0.620 Length: 1.193 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02537891 RMS(Int)= 0.00028348 Iteration 2 RMS(Cart)= 0.00040189 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88989 0.00005 -0.00064 -0.00028 -0.00092 2.88896 R2 2.56931 -0.00034 0.00147 -0.00081 0.00066 2.56997 R3 2.27877 0.00085 0.00003 0.00005 0.00008 2.27885 R4 2.92815 -0.00187 -0.00202 0.00030 -0.00172 2.92643 R5 2.68676 -0.00125 -0.00110 0.00037 -0.00073 2.68603 R6 2.08135 -0.00016 0.00017 -0.00033 -0.00016 2.08119 R7 2.90555 0.00407 0.00167 0.00122 0.00289 2.90844 R8 2.69883 -0.00013 0.00089 -0.00054 0.00035 2.69918 R9 2.06540 -0.00028 -0.00030 0.00003 -0.00026 2.06514 R10 2.90764 0.00004 0.00009 0.00023 0.00032 2.90796 R11 2.68257 -0.00176 -0.00123 0.00036 -0.00088 2.68170 R12 2.07326 -0.00007 0.00011 -0.00017 -0.00005 2.07320 R13 2.88063 -0.00101 -0.00041 -0.00008 -0.00049 2.88014 R14 2.68274 0.00037 0.00040 -0.00030 0.00010 2.68284 R15 2.08233 0.00022 -0.00006 0.00035 0.00029 2.08261 R16 2.74884 0.00050 -0.00013 -0.00030 -0.00042 2.74842 R17 2.06879 -0.00012 -0.00019 -0.00028 -0.00047 2.06832 R18 2.06265 0.00003 0.00015 -0.00000 0.00015 2.06280 R19 1.84174 0.00098 -0.00032 0.00028 -0.00004 1.84170 R20 1.83440 0.00004 -0.00009 0.00006 -0.00003 1.83437 R21 1.84745 -0.00058 -0.00013 0.00010 -0.00003 1.84742 R22 1.83995 0.00011 -0.00075 0.00050 -0.00025 1.83970 R23 1.83554 0.00001 -0.00005 -0.00005 -0.00010 1.83545 R24 3.02299 -0.00081 0.00299 -0.00230 0.00069 3.02368 R25 2.78692 0.00035 -0.00065 -0.00020 -0.00085 2.78607 R26 3.04668 0.00141 0.00101 0.00084 0.00185 3.04852 R27 3.06532 0.00168 0.00035 0.00063 0.00098 3.06630 R28 1.83341 0.00092 -0.00012 0.00039 0.00027 1.83368 R29 1.83434 0.00117 -0.00009 0.00044 0.00035 1.83468 A1 1.95399 -0.00197 -0.00090 0.00082 -0.00009 1.95391 A2 2.17938 0.00111 -0.00027 -0.00029 -0.00056 2.17882 A3 2.14875 0.00087 0.00107 -0.00032 0.00075 2.14950 A4 1.92702 0.00070 -0.00098 -0.00123 -0.00221 1.92482 A5 1.97133 -0.00083 -0.00005 0.00040 0.00035 1.97169 A6 1.84333 0.00003 0.00033 0.00046 0.00079 1.84412 A7 1.88749 -0.00048 -0.00110 0.00019 -0.00091 1.88659 A8 1.90386 -0.00002 0.00131 -0.00074 0.00057 1.90443 A9 1.93011 0.00065 0.00059 0.00087 0.00145 1.93156 A10 1.98219 0.00067 0.00101 0.00141 0.00242 1.98461 A11 1.89876 -0.00106 -0.00223 -0.00036 -0.00259 1.89618 A12 1.89183 -0.00038 -0.00175 0.00061 -0.00114 1.89068 A13 1.90106 0.00083 0.00388 -0.00129 0.00260 1.90365 A14 1.89084 -0.00006 0.00065 -0.00011 0.00054 1.89138 A15 1.89765 -0.00003 -0.00171 -0.00031 -0.00203 1.89562 A16 1.92616 0.00029 0.00051 -0.00125 -0.00074 1.92542 A17 1.94016 0.00060 0.00228 -0.00076 0.00152 1.94168 A18 1.91093 0.00015 0.00095 0.00024 0.00119 1.91212 A19 1.93509 -0.00086 -0.00134 0.00002 -0.00132 1.93377 A20 1.88306 -0.00007 -0.00005 -0.00006 -0.00011 1.88295 A21 1.86650 -0.00013 -0.00248 0.00193 -0.00054 1.86596 A22 1.93966 0.00018 0.00051 0.00074 0.00125 1.94092 A23 1.87136 -0.00024 -0.00006 -0.00035 -0.00041 1.87095 A24 1.89324 0.00031 0.00022 0.00016 0.00038 1.89363 A25 1.93041 0.00003 -0.00061 0.00002 -0.00058 1.92983 A26 1.89584 -0.00037 -0.00060 -0.00008 -0.00067 1.89516 A27 1.93325 0.00011 0.00057 -0.00051 0.00007 1.93332 A28 1.84668 0.00020 0.00001 -0.00049 -0.00048 1.84620 A29 1.93369 -0.00021 -0.00052 0.00008 -0.00044 1.93326 A30 1.94750 -0.00017 -0.00044 0.00050 0.00006 1.94756 A31 1.89572 -0.00005 0.00082 0.00018 0.00100 1.89672 A32 1.91709 0.00017 0.00042 -0.00018 0.00024 1.91733 A33 1.92117 0.00007 -0.00024 -0.00010 -0.00034 1.92083 A34 1.86662 -0.00035 -0.00085 0.00019 -0.00065 1.86597 A35 1.89225 -0.00128 -0.00136 0.00033 -0.00103 1.89122 A36 1.83179 -0.00063 -0.00119 -0.00180 -0.00300 1.82879 A37 1.83878 -0.00220 -0.00215 0.00064 -0.00152 1.83726 A38 1.86352 0.00017 0.00004 0.00025 0.00029 1.86382 A39 2.13312 0.00036 -0.00157 0.00213 0.00057 2.13368 A40 1.99744 -0.00054 -0.00030 0.00103 0.00074 1.99817 A41 1.77885 -0.00058 -0.00208 -0.00363 -0.00572 1.77312 A42 1.83630 0.00072 0.00074 0.00051 0.00122 1.83751 A43 2.04100 0.00099 0.00298 0.00287 0.00584 2.04684 A44 1.99556 0.00012 0.00011 -0.00183 -0.00173 1.99383 A45 1.78559 -0.00079 -0.00183 0.00074 -0.00110 1.78449 A46 1.92978 0.00033 0.00116 0.00570 0.00686 1.93664 A47 1.89667 0.00136 -0.00084 0.00320 0.00236 1.89903 D1 -2.37949 0.00056 0.00713 0.02772 0.03485 -2.34463 D2 -0.26370 -0.00012 0.00499 0.02736 0.03234 -0.23136 D3 1.84790 0.00021 0.00590 0.02896 0.03486 1.88276 D4 0.81040 0.00048 0.00945 0.02293 0.03238 0.84277 D5 2.92618 -0.00020 0.00730 0.02257 0.02987 2.95605 D6 -1.24540 0.00013 0.00821 0.02417 0.03239 -1.21302 D7 -3.09228 -0.00020 0.00115 -0.00186 -0.00071 -3.09299 D8 0.00201 -0.00011 -0.00115 0.00283 0.00168 0.00369 D9 -2.70702 -0.00008 -0.00360 -0.01273 -0.01632 -2.72334 D10 1.45596 -0.00083 -0.00763 -0.01176 -0.01938 1.43658 D11 -0.60474 0.00001 -0.00336 -0.01153 -0.01489 -0.61963 D12 1.41129 0.00082 -0.00218 -0.01256 -0.01474 1.39655 D13 -0.70892 0.00007 -0.00621 -0.01159 -0.01780 -0.72671 D14 -2.76962 0.00091 -0.00193 -0.01136 -0.01330 -2.78292 D15 -0.68880 0.00034 -0.00299 -0.01329 -0.01629 -0.70509 D16 -2.80901 -0.00041 -0.00702 -0.01233 -0.01935 -2.82836 D17 1.41347 0.00042 -0.00275 -0.01210 -0.01485 1.39862 D18 0.50458 -0.00017 -0.00220 -0.01018 -0.01238 0.49220 D19 2.64261 -0.00016 -0.00424 -0.01134 -0.01559 2.62702 D20 -1.55698 -0.00010 -0.00298 -0.01161 -0.01459 -1.57157 D21 2.82942 0.00032 0.00277 -0.01669 -0.01392 2.81550 D22 -1.29919 -0.00016 0.00301 -0.01808 -0.01507 -1.31426 D23 0.75917 0.00014 0.00194 -0.01601 -0.01407 0.74511 D24 -1.33484 0.00002 0.00339 -0.01713 -0.01374 -1.34858 D25 0.81974 -0.00046 0.00363 -0.01852 -0.01489 0.80485 D26 2.87810 -0.00017 0.00256 -0.01645 -0.01389 2.86421 D27 0.72658 0.00041 0.00388 -0.01829 -0.01441 0.71218 D28 2.88116 -0.00007 0.00412 -0.01967 -0.01556 2.86561 D29 -1.34366 0.00023 0.00305 -0.01760 -0.01456 -1.35821 D30 0.41212 0.00073 0.00904 0.01315 0.02219 0.43430 D31 -1.75691 0.00005 0.00673 0.01247 0.01920 -1.73772 D32 2.46914 -0.00033 0.00473 0.01350 0.01823 2.48737 D33 3.08399 -0.00010 -0.00235 -0.00255 -0.00490 3.07909 D34 -1.08761 -0.00011 -0.00283 -0.00230 -0.00513 -1.09274 D35 1.00096 0.00005 -0.00206 -0.00301 -0.00507 0.99589 D36 0.92648 -0.00046 -0.00468 -0.00072 -0.00540 0.92108 D37 3.03806 -0.00048 -0.00516 -0.00047 -0.00563 3.03243 D38 -1.15656 -0.00032 -0.00439 -0.00118 -0.00557 -1.16213 D39 -1.11201 0.00021 -0.00093 -0.00302 -0.00395 -1.11596 D40 0.99957 0.00020 -0.00141 -0.00277 -0.00418 0.99539 D41 3.08814 0.00036 -0.00064 -0.00348 -0.00412 3.08402 D42 -0.77041 0.00028 -0.00155 0.00091 -0.00064 -0.77105 D43 1.37905 0.00046 -0.00024 -0.00121 -0.00145 1.37760 D44 -2.85549 -0.00016 -0.00248 -0.00014 -0.00261 -2.85810 D45 3.10838 -0.00026 -0.00140 0.00125 -0.00015 3.10823 D46 1.05689 -0.00021 -0.00211 0.00128 -0.00083 1.05606 D47 -1.09037 -0.00003 -0.00112 0.00100 -0.00012 -1.09049 D48 1.03188 -0.00010 -0.00126 0.00119 -0.00007 1.03181 D49 -1.01961 -0.00004 -0.00197 0.00121 -0.00075 -1.02037 D50 3.11631 0.00013 -0.00098 0.00094 -0.00004 3.11627 D51 -1.09331 -0.00001 -0.00120 0.00185 0.00065 -1.09266 D52 3.13838 0.00005 -0.00191 0.00188 -0.00003 3.13835 D53 0.99112 0.00022 -0.00092 0.00160 0.00068 0.99180 D54 -3.06589 0.00007 -0.00596 -0.00544 -0.01140 -3.07729 D55 -0.94847 0.00016 -0.00573 -0.00474 -0.01047 -0.95894 D56 1.15454 -0.00021 -0.00650 -0.00515 -0.01165 1.14289 D57 3.06273 0.00013 0.01039 0.01047 0.02086 3.08359 D58 -1.14367 -0.00003 0.01021 0.01039 0.02060 -1.12307 D59 0.95838 0.00013 0.01068 0.01026 0.02094 0.97932 D60 -3.13076 0.00005 -0.00986 -0.01473 -0.02458 3.12785 D61 0.93236 -0.00045 -0.01186 -0.01631 -0.02818 0.90418 D62 -0.92553 0.00039 -0.00937 -0.01600 -0.02538 -0.95090 D63 2.74165 -0.00007 -0.01026 0.07071 0.06041 2.80206 D64 0.55003 0.00045 -0.01015 0.07042 0.06029 0.61032 D65 -1.64444 0.00029 -0.01074 0.07038 0.05967 -1.58477 D66 -1.82006 -0.00014 0.00158 -0.01287 -0.01127 -1.83134 D67 0.38633 -0.00021 0.00183 -0.01239 -0.01056 0.37576 D68 2.61019 0.00054 0.00428 -0.00936 -0.00508 2.60511 Item Value Threshold Converged? Maximum Force 0.004070 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.108336 0.001800 NO RMS Displacement 0.025396 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528774 0.000000 3 C 2.525230 1.548601 0.000000 4 C 3.874450 2.585286 1.539082 0.000000 5 C 4.942033 3.903654 2.526169 1.538828 0.000000 6 C 6.288942 5.097286 3.883817 2.527375 1.524104 7 O 1.359968 2.396042 3.589922 4.923154 6.101365 8 O 1.205917 2.428513 2.960347 4.282003 5.061963 9 O 2.460376 1.421388 2.405354 3.155550 4.589732 10 O 3.129807 2.419193 1.428343 2.417752 3.081942 11 O 4.611810 3.157467 2.442496 1.419092 2.435676 12 O 4.854174 4.146309 2.887304 2.382313 1.419698 13 O 7.283252 6.253527 4.900865 3.763287 2.375659 14 P 8.831512 7.734958 6.436178 5.185820 3.918942 15 O 9.789503 8.826046 7.445097 6.349354 4.936298 16 O 8.994119 7.837130 6.750324 5.363644 4.369980 17 O 9.274282 8.035483 6.780986 5.461821 4.427379 18 H 2.111636 1.101320 2.174423 2.688237 4.038754 19 H 2.564683 2.157959 1.092827 2.150136 2.595778 20 H 3.991545 2.705603 2.168594 1.097092 2.146755 21 H 5.165931 4.237632 2.721279 2.158380 1.102072 22 H 6.423561 5.207459 4.222252 2.784778 2.168826 23 H 6.668463 5.356520 4.206461 2.811551 2.176844 24 H 1.889566 3.229113 4.305364 5.703655 6.775837 25 H 2.438027 1.957490 3.201928 4.089435 5.513932 26 H 3.058144 2.291555 1.925732 2.867329 3.824516 27 H 4.611210 3.283323 2.448426 1.920720 2.714625 28 H 5.745674 5.095863 3.775948 3.224734 1.937914 29 H 9.933424 8.787066 7.713695 6.329340 5.327378 30 H 9.819880 8.628850 7.302688 6.086678 4.975615 6 7 8 9 10 6 C 0.000000 7 O 7.415927 0.000000 8 O 6.463548 2.257813 0.000000 9 O 5.616562 2.609162 3.595050 0.000000 10 O 4.401425 3.839325 3.674473 2.628679 0.000000 11 O 2.868273 5.384748 5.282999 3.076724 2.728955 12 O 2.420534 6.154726 4.640143 5.176804 3.721737 13 O 1.454401 8.471821 7.282213 6.876457 5.288545 14 P 2.675657 10.007177 8.849502 8.273496 6.791998 15 O 3.941726 11.003477 9.676388 9.452293 7.727024 16 O 2.983012 10.185425 9.025093 8.412330 7.376522 17 O 3.096368 10.322209 9.485665 8.302050 6.920845 18 H 5.045673 2.997705 2.773803 2.082879 3.345356 19 H 4.070635 3.817802 2.517283 3.312491 2.056878 20 H 2.774209 5.078231 4.343729 3.416876 3.347655 21 H 2.146651 6.234261 5.305553 4.777816 2.741466 22 H 1.094509 7.575469 6.577918 5.796749 5.009237 23 H 1.091588 7.669506 7.011142 5.601871 4.485788 24 H 8.146300 0.974587 2.304333 3.579657 4.537432 25 H 6.572754 2.082876 3.643140 0.970704 3.355581 26 H 5.017471 3.453928 3.874244 1.979076 0.977614 27 H 3.337917 5.273836 5.322102 3.023213 2.190736 28 H 2.524906 7.047142 5.447236 6.098610 4.434403 29 H 3.949222 11.134125 9.935485 9.366037 8.341428 30 H 3.802490 10.847049 10.015683 8.864626 7.286782 11 12 13 14 15 11 O 0.000000 12 O 3.638672 0.000000 13 O 4.216511 2.768530 0.000000 14 P 5.416233 4.297307 1.600064 0.000000 15 O 6.701094 5.061880 2.586384 1.474323 0.000000 16 O 5.617397 4.616885 2.489991 1.613210 2.637412 17 O 5.264704 5.226347 2.561578 1.622616 2.602057 18 H 3.347444 4.149986 6.258700 7.665241 8.809091 19 H 3.348731 2.408303 4.846165 6.432122 7.285798 20 H 2.030566 2.580261 4.060109 5.369826 6.586499 21 H 2.733770 2.083227 2.619426 4.131572 4.987668 22 H 3.204864 2.684042 2.081489 2.959736 4.278570 23 H 2.583584 3.372364 2.094106 2.917690 4.270068 24 H 6.274631 6.676255 9.122834 10.684208 11.610090 25 H 4.035657 6.002848 7.824320 9.234207 10.403145 26 H 2.818603 4.556970 6.035336 7.484327 8.502263 27 H 0.973529 3.962661 4.515839 5.752076 6.941967 28 H 4.348135 0.971277 2.321149 3.762351 4.308561 29 H 6.562295 5.503953 3.341143 2.159627 2.745995 30 H 5.866768 5.768536 3.084603 2.142700 2.609446 16 17 18 19 20 16 O 0.000000 17 O 2.519045 0.000000 18 H 7.542646 8.045286 0.000000 19 H 6.779937 7.013869 2.620064 0.000000 20 H 5.220946 5.768317 2.346319 2.599540 0.000000 21 H 4.930976 4.470293 4.627364 2.800492 3.051813 22 H 2.646751 3.525706 4.920885 4.390166 2.582945 23 H 3.312668 2.720096 5.383532 4.624295 3.194713 24 H 10.882209 11.084709 3.755276 4.332885 5.842073 25 H 9.347665 9.271560 2.527646 3.972269 4.269995 26 H 7.993199 7.471776 3.288946 2.761648 3.686558 27 H 6.188204 5.501622 3.762145 3.386553 2.802688 28 H 4.244560 4.879097 5.120432 3.250031 3.455002 29 H 0.970343 2.947234 8.459686 7.717668 6.151585 30 H 3.317932 0.970872 8.732802 7.509141 6.509353 21 22 23 24 25 21 H 0.000000 22 H 3.065896 0.000000 23 H 2.479040 1.791354 0.000000 24 H 6.884149 8.306038 8.470300 0.000000 25 H 5.686754 6.719440 6.570754 3.035837 0.000000 26 H 3.562491 5.555347 4.959868 4.245534 2.630333 27 H 2.614525 3.906377 2.965530 6.149030 3.953570 28 H 2.346032 2.873043 3.527223 7.528562 6.935350 29 H 5.860480 3.591717 4.226218 11.822687 10.297585 30 H 4.822791 4.374551 3.406359 11.591674 9.831137 26 27 28 29 30 26 H 0.000000 27 H 2.224859 0.000000 28 H 5.321634 4.617260 0.000000 29 H 8.961049 7.133633 5.063900 0.000000 30 H 7.857512 5.966189 5.340462 3.617124 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562172 -0.770943 0.188229 2 6 0 -3.455765 0.216907 0.558589 3 6 0 -2.186025 -0.058461 -0.284082 4 6 0 -0.887000 0.441700 0.372535 5 6 0 0.332447 -0.253754 -0.257769 6 6 0 1.635221 0.290540 0.316181 7 8 0 -5.761648 -0.151946 0.022053 8 8 0 -4.418148 -1.964901 0.099016 9 8 0 -3.832876 1.572679 0.358558 10 8 0 -2.337679 0.570826 -1.557331 11 8 0 -0.770110 1.852412 0.272276 12 8 0 0.209943 -1.642133 0.012303 13 8 0 2.697176 -0.472608 -0.320324 14 15 0 4.245214 -0.166072 -0.056087 15 8 0 5.175665 -1.055412 -0.775090 16 8 0 4.307592 -0.178470 1.555868 17 8 0 4.433234 1.409442 -0.395627 18 1 0 -3.231945 0.028241 1.620293 19 1 0 -2.101781 -1.137378 -0.436110 20 1 0 -0.898545 0.197638 1.442072 21 1 0 0.320619 -0.064234 -1.343358 22 1 0 1.682939 0.123507 1.396816 23 1 0 1.758493 1.352507 0.095740 24 1 0 -6.416597 -0.848707 -0.166059 25 1 0 -4.795780 1.640492 0.460955 26 1 0 -2.969733 1.300157 -1.401402 27 1 0 -1.023435 2.066227 -0.643075 28 1 0 1.010728 -2.067407 -0.335929 29 1 0 5.217431 -0.308547 1.867057 30 1 0 4.883966 1.493557 -1.251406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305745 0.1383883 0.1322151 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1487.0145989444 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09983878 A.U. after 11 cycles Convg = 0.6592D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003402552 RMS 0.000553857 Step number 40 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.97D+00 RLast= 1.67D-01 DXMaxT set to 6.07D-01 Eigenvalues --- 0.00004 0.00073 0.00136 0.00175 0.00317 Eigenvalues --- 0.00427 0.00484 0.00954 0.01152 0.01275 Eigenvalues --- 0.01561 0.02145 0.03830 0.03876 0.03942 Eigenvalues --- 0.04460 0.04575 0.04633 0.04931 0.05068 Eigenvalues --- 0.05586 0.05625 0.05787 0.06059 0.06779 Eigenvalues --- 0.07320 0.07356 0.07828 0.08522 0.11255 Eigenvalues --- 0.11603 0.13602 0.14284 0.15054 0.15814 Eigenvalues --- 0.16051 0.16219 0.16445 0.16802 0.17109 Eigenvalues --- 0.17392 0.17949 0.18661 0.19571 0.20031 Eigenvalues --- 0.20182 0.20811 0.21440 0.21741 0.22553 Eigenvalues --- 0.23306 0.23525 0.25415 0.26361 0.27445 Eigenvalues --- 0.28570 0.30702 0.34056 0.34200 0.34251 Eigenvalues --- 0.34380 0.34386 0.34580 0.35836 0.37821 Eigenvalues --- 0.38631 0.40801 0.42036 0.42912 0.44911 Eigenvalues --- 0.48895 0.51309 0.51394 0.52048 0.52341 Eigenvalues --- 0.57275 0.72647 0.77496 0.77827 0.84482 Eigenvalues --- 0.93487 0.96831 0.99640 1.045461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.89309 0.09655 -1.22212 -0.67549 0.27125 DIIS coeff's: 0.07061 0.56611 Cosine: 0.907 > 0.560 Length: 0.941 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03503202 RMS(Int)= 0.00148407 Iteration 2 RMS(Cart)= 0.00147089 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88896 0.00031 -0.00174 0.00193 0.00019 2.88916 R2 2.56997 -0.00053 -0.00029 0.00031 0.00002 2.56999 R3 2.27885 0.00065 0.00031 -0.00014 0.00018 2.27903 R4 2.92643 -0.00146 -0.00383 0.00111 -0.00272 2.92371 R5 2.68603 -0.00093 -0.00167 0.00069 -0.00099 2.68505 R6 2.08119 -0.00017 0.00018 -0.00048 -0.00030 2.08089 R7 2.90844 0.00340 0.00613 0.00088 0.00702 2.91546 R8 2.69918 -0.00023 0.00137 -0.00022 0.00116 2.70033 R9 2.06514 -0.00019 -0.00035 -0.00002 -0.00038 2.06476 R10 2.90796 -0.00004 0.00063 -0.00017 0.00046 2.90842 R11 2.68170 -0.00139 -0.00233 0.00025 -0.00208 2.67962 R12 2.07320 -0.00010 0.00011 -0.00011 -0.00000 2.07320 R13 2.88014 -0.00081 -0.00112 -0.00048 -0.00160 2.87854 R14 2.68284 0.00036 -0.00027 0.00021 -0.00006 2.68278 R15 2.08261 0.00021 0.00037 0.00028 0.00064 2.08326 R16 2.74842 0.00051 0.00071 0.00125 0.00196 2.75038 R17 2.06832 -0.00006 -0.00080 -0.00002 -0.00083 2.06749 R18 2.06280 0.00002 0.00001 0.00003 0.00004 2.06284 R19 1.84170 0.00102 -0.00033 0.00109 0.00076 1.84246 R20 1.83437 0.00004 0.00009 -0.00007 0.00001 1.83438 R21 1.84742 -0.00042 -0.00040 0.00024 -0.00016 1.84726 R22 1.83970 0.00030 -0.00045 0.00105 0.00060 1.84031 R23 1.83545 0.00003 -0.00005 0.00005 -0.00001 1.83544 R24 3.02368 -0.00125 0.00005 0.00012 0.00017 3.02386 R25 2.78607 0.00071 -0.00126 0.00031 -0.00094 2.78512 R26 3.04852 0.00069 0.00025 -0.00099 -0.00074 3.04778 R27 3.06630 0.00145 0.00082 0.00126 0.00208 3.06838 R28 1.83368 0.00073 0.00001 0.00060 0.00060 1.83429 R29 1.83468 0.00093 0.00032 0.00069 0.00101 1.83569 A1 1.95391 -0.00148 -0.00252 0.00123 -0.00128 1.95262 A2 2.17882 0.00088 -0.00039 0.00116 0.00078 2.17960 A3 2.14950 0.00060 0.00288 -0.00230 0.00059 2.15009 A4 1.92482 0.00052 -0.00049 -0.00080 -0.00129 1.92353 A5 1.97169 -0.00064 -0.00230 0.00145 -0.00086 1.97083 A6 1.84412 0.00004 0.00048 0.00072 0.00121 1.84532 A7 1.88659 -0.00038 -0.00189 0.00025 -0.00164 1.88494 A8 1.90443 -0.00004 0.00145 -0.00134 0.00011 1.90454 A9 1.93156 0.00054 0.00296 -0.00039 0.00257 1.93413 A10 1.98461 0.00055 0.00420 -0.00090 0.00330 1.98791 A11 1.89618 -0.00072 -0.00440 0.00271 -0.00171 1.89447 A12 1.89068 -0.00033 -0.00348 0.00045 -0.00304 1.88764 A13 1.90365 0.00052 0.00396 -0.00172 0.00224 1.90590 A14 1.89138 -0.00006 0.00326 -0.00241 0.00086 1.89225 A15 1.89562 0.00002 -0.00393 0.00202 -0.00193 1.89369 A16 1.92542 0.00023 -0.00022 -0.00021 -0.00042 1.92500 A17 1.94168 0.00035 0.00293 -0.00254 0.00039 1.94206 A18 1.91212 0.00016 0.00279 -0.00051 0.00227 1.91440 A19 1.93377 -0.00059 -0.00256 0.00029 -0.00227 1.93151 A20 1.88295 -0.00010 -0.00137 0.00025 -0.00111 1.88184 A21 1.86596 -0.00007 -0.00168 0.00288 0.00119 1.86715 A22 1.94092 0.00010 0.00117 -0.00031 0.00085 1.94177 A23 1.87095 -0.00023 -0.00044 -0.00054 -0.00098 1.86997 A24 1.89363 0.00029 0.00023 0.00154 0.00177 1.89539 A25 1.92983 0.00009 -0.00054 0.00036 -0.00019 1.92964 A26 1.89516 -0.00031 -0.00128 -0.00059 -0.00187 1.89330 A27 1.93332 0.00007 0.00094 -0.00043 0.00051 1.93383 A28 1.84620 0.00019 -0.00114 0.00041 -0.00073 1.84547 A29 1.93326 -0.00013 -0.00017 0.00063 0.00046 1.93372 A30 1.94756 -0.00015 0.00058 -0.00033 0.00026 1.94782 A31 1.89672 -0.00006 0.00068 -0.00049 0.00019 1.89691 A32 1.91733 0.00008 -0.00009 -0.00005 -0.00014 1.91719 A33 1.92083 0.00007 0.00010 -0.00017 -0.00007 1.92076 A34 1.86597 -0.00025 -0.00215 0.00174 -0.00042 1.86555 A35 1.89122 -0.00100 -0.00166 -0.00039 -0.00204 1.88918 A36 1.82879 -0.00034 -0.00493 0.00293 -0.00200 1.82679 A37 1.83726 -0.00182 -0.00588 0.00009 -0.00578 1.83148 A38 1.86382 0.00014 0.00072 0.00009 0.00081 1.86463 A39 2.13368 0.00030 0.00081 0.00014 0.00096 2.13464 A40 1.99817 -0.00068 -0.00127 -0.00435 -0.00559 1.99258 A41 1.77312 -0.00017 -0.00932 -0.00003 -0.00932 1.76380 A42 1.83751 0.00072 0.00653 0.00345 0.00993 1.84745 A43 2.04684 0.00066 0.01095 0.00491 0.01585 2.06269 A44 1.99383 0.00013 -0.00341 0.00083 -0.00257 1.99126 A45 1.78449 -0.00065 -0.00425 -0.00490 -0.00913 1.77536 A46 1.93664 -0.00006 0.01024 0.00444 0.01468 1.95132 A47 1.89903 0.00103 0.00303 0.00369 0.00672 1.90574 D1 -2.34463 0.00041 0.02025 0.00892 0.02917 -2.31546 D2 -0.23136 -0.00015 0.01588 0.00967 0.02555 -0.20581 D3 1.88276 0.00017 0.01851 0.01051 0.02902 1.91178 D4 0.84277 0.00035 0.02046 0.00668 0.02713 0.86991 D5 2.95605 -0.00021 0.01609 0.00742 0.02351 2.97956 D6 -1.21302 0.00011 0.01872 0.00827 0.02698 -1.18603 D7 -3.09299 -0.00020 0.00472 -0.00252 0.00220 -3.09079 D8 0.00369 -0.00012 0.00442 -0.00021 0.00420 0.00789 D9 -2.72334 -0.00006 -0.01217 0.00774 -0.00443 -2.72777 D10 1.43658 -0.00058 -0.01686 0.00858 -0.00827 1.42831 D11 -0.61963 -0.00002 -0.00778 0.00442 -0.00336 -0.62299 D12 1.39655 0.00066 -0.00772 0.00627 -0.00145 1.39510 D13 -0.72671 0.00014 -0.01242 0.00712 -0.00529 -0.73201 D14 -2.78292 0.00070 -0.00333 0.00296 -0.00038 -2.78330 D15 -0.70509 0.00026 -0.01102 0.00738 -0.00364 -0.70873 D16 -2.82836 -0.00026 -0.01571 0.00822 -0.00748 -2.83584 D17 1.39862 0.00030 -0.00663 0.00406 -0.00257 1.39605 D18 0.49220 -0.00010 0.00408 -0.01287 -0.00878 0.48342 D19 2.62702 -0.00013 0.00062 -0.01276 -0.01214 2.61489 D20 -1.57157 -0.00011 0.00296 -0.01447 -0.01151 -1.58308 D21 2.81550 0.00020 -0.01570 -0.00270 -0.01840 2.79709 D22 -1.31426 -0.00015 -0.01708 -0.00425 -0.02133 -1.33559 D23 0.74511 0.00008 -0.01562 -0.00257 -0.01818 0.72692 D24 -1.34858 0.00002 -0.01565 -0.00108 -0.01673 -1.36531 D25 0.80485 -0.00032 -0.01703 -0.00263 -0.01965 0.78519 D26 2.86421 -0.00009 -0.01557 -0.00095 -0.01651 2.84770 D27 0.71218 0.00031 -0.01629 -0.00099 -0.01729 0.69489 D28 2.86561 -0.00004 -0.01766 -0.00255 -0.02021 2.84540 D29 -1.35821 0.00019 -0.01621 -0.00086 -0.01707 -1.37528 D30 0.43430 0.00057 0.01279 -0.00231 0.01047 0.44477 D31 -1.73772 0.00002 0.00788 -0.00184 0.00604 -1.73168 D32 2.48737 -0.00021 0.00396 0.00087 0.00484 2.49221 D33 3.07909 -0.00013 -0.00054 -0.00843 -0.00897 3.07013 D34 -1.09274 -0.00011 -0.00080 -0.00852 -0.00932 -1.10206 D35 0.99589 0.00000 0.00019 -0.00849 -0.00830 0.98758 D36 0.92108 -0.00033 -0.00236 -0.00524 -0.00760 0.91348 D37 3.03243 -0.00031 -0.00261 -0.00533 -0.00795 3.02448 D38 -1.16213 -0.00020 -0.00162 -0.00530 -0.00693 -1.16906 D39 -1.11596 0.00013 0.00188 -0.00901 -0.00713 -1.12309 D40 0.99539 0.00016 0.00163 -0.00911 -0.00748 0.98791 D41 3.08402 0.00027 0.00262 -0.00908 -0.00646 3.07755 D42 -0.77105 0.00027 0.01071 0.00584 0.01656 -0.75450 D43 1.37760 0.00040 0.01070 0.00399 0.01468 1.39228 D44 -2.85810 -0.00008 0.00669 0.00613 0.01283 -2.84527 D45 3.10823 -0.00020 -0.00090 -0.00195 -0.00286 3.10538 D46 1.05606 -0.00017 -0.00097 -0.00194 -0.00291 1.05316 D47 -1.09049 -0.00006 -0.00139 -0.00194 -0.00333 -1.09382 D48 1.03181 -0.00003 -0.00075 -0.00131 -0.00205 1.02976 D49 -1.02037 -0.00001 -0.00081 -0.00129 -0.00210 -1.02247 D50 3.11627 0.00011 -0.00124 -0.00129 -0.00253 3.11374 D51 -1.09266 0.00003 -0.00073 -0.00062 -0.00135 -1.09401 D52 3.13835 0.00005 -0.00080 -0.00060 -0.00140 3.13695 D53 0.99180 0.00016 -0.00122 -0.00060 -0.00183 0.98997 D54 -3.07729 0.00015 -0.00801 0.00704 -0.00097 -3.07826 D55 -0.95894 0.00018 -0.00719 0.00652 -0.00066 -0.95960 D56 1.14289 -0.00011 -0.00854 0.00574 -0.00280 1.14009 D57 3.08359 0.00003 0.02076 -0.00287 0.01789 3.10148 D58 -1.12307 -0.00005 0.02029 -0.00216 0.01813 -1.10494 D59 0.97932 0.00005 0.02078 -0.00269 0.01809 0.99741 D60 3.12785 0.00013 -0.02700 0.00088 -0.02608 3.10177 D61 0.90418 -0.00016 -0.03311 -0.00262 -0.03579 0.86839 D62 -0.95090 0.00039 -0.02726 0.00166 -0.02558 -0.97648 D63 2.80206 -0.00017 0.09287 0.06052 0.15329 2.95536 D64 0.61032 0.00043 0.09490 0.06309 0.15801 0.76833 D65 -1.58477 0.00036 0.09568 0.06276 0.15852 -1.42626 D66 -1.83134 0.00011 0.01914 0.03017 0.04929 -1.78205 D67 0.37576 -0.00013 0.02017 0.02776 0.04793 0.42369 D68 2.60511 0.00030 0.02869 0.03086 0.05958 2.66468 Item Value Threshold Converged? Maximum Force 0.003403 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.185584 0.001800 NO RMS Displacement 0.035210 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528877 0.000000 3 C 2.522992 1.547162 0.000000 4 C 3.878893 2.589973 1.542796 0.000000 5 C 4.938508 3.903440 2.529049 1.539071 0.000000 6 C 6.290113 5.100900 3.886540 2.527616 1.523257 7 O 1.359981 2.395106 3.576305 4.920395 6.090651 8 O 1.206012 2.429172 2.968753 4.292617 5.063767 9 O 2.459339 1.420867 2.402322 3.157200 4.593942 10 O 3.121175 2.417008 1.428956 2.423254 3.097547 11 O 4.624559 3.174863 2.445054 1.417993 2.433093 12 O 4.847714 4.138888 2.893721 2.381624 1.419664 13 O 7.278256 6.253576 4.903040 3.763836 2.375136 14 P 8.827489 7.736887 6.439841 5.187533 3.919236 15 O 9.770739 8.816880 7.441619 6.344815 4.930444 16 O 8.963399 7.803299 6.722014 5.328238 4.341513 17 O 9.308422 8.079306 6.817135 5.499018 4.455892 18 H 2.112536 1.101160 2.173122 2.694328 4.034703 19 H 2.559843 2.154285 1.092626 2.153884 2.593206 20 H 3.999934 2.707708 2.173528 1.097091 2.146133 21 H 5.157236 4.238458 2.721152 2.160160 1.102412 22 H 6.430507 5.211351 4.227416 2.783987 2.168079 23 H 6.672358 5.365737 4.207909 2.813631 2.176292 24 H 1.889589 3.228636 4.295321 5.703301 6.766513 25 H 2.432497 1.955668 3.195759 4.091542 5.515972 26 H 3.053130 2.290004 1.924803 2.868399 3.836652 27 H 4.608511 3.289033 2.438889 1.915966 2.715077 28 H 5.735895 5.087959 3.780929 3.224657 1.938436 29 H 9.913402 8.749286 7.689500 6.285749 5.310133 30 H 9.825740 8.648334 7.312386 6.100854 4.979746 6 7 8 9 10 6 C 0.000000 7 O 7.410649 0.000000 8 O 6.469480 2.258264 0.000000 9 O 5.621406 2.602829 3.595913 0.000000 10 O 4.410166 3.807452 3.681870 2.625822 0.000000 11 O 2.862022 5.389884 5.299008 3.094337 2.726067 12 O 2.419641 6.144111 4.639610 5.173536 3.746071 13 O 1.455439 8.460348 7.280526 6.882479 5.303099 14 P 2.677337 9.998604 8.846237 8.283689 6.810101 15 O 3.938979 10.981530 9.654736 9.458114 7.747215 16 O 2.953747 10.150021 9.001626 8.375749 7.357586 17 O 3.124426 10.351596 9.517677 8.356763 6.964656 18 H 5.050225 3.009834 2.766012 2.084108 3.344666 19 H 4.071227 3.803104 2.525094 3.308344 2.055867 20 H 2.777242 5.083704 4.357705 3.409233 3.351404 21 H 2.144775 6.215777 5.300659 4.789914 2.759518 22 H 1.094070 7.578154 6.590970 5.795432 5.016924 23 H 1.091608 7.665628 7.018846 5.613412 4.487694 24 H 8.142431 0.974987 2.304703 3.574550 4.510130 25 H 6.577817 2.074447 3.637239 0.970712 3.344489 26 H 5.022820 3.424888 3.883556 1.975607 0.977529 27 H 3.337614 5.259456 5.324184 3.035998 2.176122 28 H 2.525074 7.032875 5.441772 6.097126 4.459594 29 H 3.913243 11.101748 9.938397 9.307023 8.321049 30 H 3.809898 10.846899 10.018263 8.899077 7.304317 11 12 13 14 15 11 O 0.000000 12 O 3.635548 0.000000 13 O 4.213176 2.766079 0.000000 14 P 5.417831 4.289179 1.600155 0.000000 15 O 6.702777 5.040227 2.581401 1.473824 0.000000 16 O 5.573335 4.591247 2.480261 1.612817 2.649270 17 O 5.304702 5.243329 2.572211 1.623716 2.600432 18 H 3.373230 4.129978 6.255642 7.663295 8.790450 19 H 3.348554 2.415649 4.842563 6.428585 7.270142 20 H 2.030499 2.574964 4.061243 5.369089 6.574777 21 H 2.735933 2.083815 2.617726 4.135663 4.990495 22 H 3.194434 2.684184 2.082202 2.953917 4.264946 23 H 2.579711 3.371717 2.094927 2.926735 4.279970 24 H 6.280769 6.668118 9.111635 10.674990 11.585444 25 H 4.054757 5.996704 7.828661 9.243527 10.406100 26 H 2.816051 4.574108 6.047944 7.501418 8.523455 27 H 0.973848 3.962008 4.519915 5.765051 6.958375 28 H 4.345504 0.971274 2.318904 3.753176 4.284106 29 H 6.482343 5.519462 3.355558 2.169388 2.818127 30 H 5.886857 5.762643 3.077051 2.148735 2.622336 16 17 18 19 20 16 O 0.000000 17 O 2.510297 0.000000 18 H 7.506638 8.090985 0.000000 19 H 6.756653 7.037898 2.615283 0.000000 20 H 5.184076 5.805805 2.350438 2.611958 0.000000 21 H 4.907783 4.498713 4.624679 2.785618 3.052480 22 H 2.608125 3.546817 4.926259 4.399946 2.585677 23 H 3.284554 2.759816 5.399021 4.621339 3.202088 24 H 10.850235 11.111765 3.764498 4.321452 5.850762 25 H 9.312558 9.326837 2.531882 3.963897 4.266320 26 H 7.966079 7.519472 3.288075 2.760800 3.682180 27 H 6.155484 5.551635 3.775594 3.372171 2.798665 28 H 4.227931 4.888853 5.100069 3.252215 3.451156 29 H 0.970662 2.869097 8.418453 7.717490 6.105679 30 H 3.326513 0.971407 8.755711 7.503371 6.526484 21 22 23 24 25 21 H 0.000000 22 H 3.064401 0.000000 23 H 2.476336 1.790968 0.000000 24 H 6.865173 8.311822 8.466891 0.000000 25 H 5.694054 6.720696 6.583153 3.026898 0.000000 26 H 3.582447 5.555887 4.961332 4.222334 2.619248 27 H 2.620752 3.901383 2.967225 6.135198 3.964494 28 H 2.346193 2.874610 3.526938 7.515735 6.930089 29 H 5.848760 3.543148 4.159803 11.801760 10.240910 30 H 4.824213 4.381391 3.424151 11.587487 9.865120 26 27 28 29 30 26 H 0.000000 27 H 2.215639 0.000000 28 H 5.341199 4.618748 0.000000 29 H 8.921049 7.068243 5.104245 0.000000 30 H 7.882221 5.995143 5.328099 3.581712 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.557624 -0.779462 0.185099 2 6 0 -3.456038 0.209996 0.565817 3 6 0 -2.188392 -0.049015 -0.282532 4 6 0 -0.884961 0.454477 0.371520 5 6 0 0.332593 -0.248836 -0.254301 6 6 0 1.637291 0.304185 0.304483 7 8 0 -5.752349 -0.158618 -0.006562 8 8 0 -4.414420 -1.974360 0.106497 9 8 0 -3.840396 1.565004 0.378510 10 8 0 -2.353239 0.586496 -1.551730 11 8 0 -0.762778 1.862591 0.257540 12 8 0 0.212097 -1.632907 0.037719 13 8 0 2.696242 -0.471385 -0.324340 14 15 0 4.246119 -0.178549 -0.054850 15 8 0 5.163584 -1.104965 -0.741995 16 8 0 4.276483 -0.132221 1.557016 17 8 0 4.474787 1.383609 -0.434096 18 1 0 -3.228494 0.010535 1.624586 19 1 0 -2.100376 -1.126205 -0.442991 20 1 0 -0.894400 0.219400 1.443088 21 1 0 0.317507 -0.075664 -1.342922 22 1 0 1.689893 0.155921 1.387184 23 1 0 1.760588 1.362072 0.065152 24 1 0 -6.406399 -0.855887 -0.197960 25 1 0 -4.804703 1.623219 0.473395 26 1 0 -2.984107 1.314146 -1.384120 27 1 0 -1.030426 2.064570 -0.656762 28 1 0 1.010788 -2.063961 -0.308197 29 1 0 5.184334 -0.125742 1.900453 30 1 0 4.896705 1.441801 -1.307154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274967 0.1384307 0.1322093 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.9299592433 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.09999539 A.U. after 11 cycles Convg = 0.7024D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001551069 RMS 0.000317149 Step number 41 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00004 0.00071 0.00140 0.00203 0.00313 Eigenvalues --- 0.00432 0.00463 0.00945 0.01154 0.01295 Eigenvalues --- 0.01531 0.02175 0.03832 0.03888 0.04003 Eigenvalues --- 0.04437 0.04557 0.04653 0.04931 0.05067 Eigenvalues --- 0.05569 0.05604 0.05783 0.06050 0.06701 Eigenvalues --- 0.07287 0.07360 0.07869 0.08504 0.11336 Eigenvalues --- 0.11598 0.13591 0.14263 0.15093 0.15828 Eigenvalues --- 0.16056 0.16228 0.16406 0.16816 0.16972 Eigenvalues --- 0.17283 0.17728 0.18580 0.19706 0.20148 Eigenvalues --- 0.20219 0.20751 0.21394 0.21758 0.22719 Eigenvalues --- 0.23263 0.23403 0.25820 0.27012 0.27415 Eigenvalues --- 0.28288 0.29781 0.33517 0.34150 0.34247 Eigenvalues --- 0.34320 0.34419 0.34588 0.34599 0.36271 Eigenvalues --- 0.37745 0.40607 0.42088 0.42925 0.43360 Eigenvalues --- 0.48529 0.51313 0.51382 0.52038 0.52101 Eigenvalues --- 0.56424 0.71961 0.77226 0.77739 0.78975 Eigenvalues --- 0.93313 0.96392 0.99030 1.025451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36052 -0.42832 -0.41170 0.27342 0.04480 DIIS coeff's: 0.15575 0.01595 -0.01042 Cosine: 0.936 > 0.490 Length: 1.459 GDIIS step was calculated using 8 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01253399 RMS(Int)= 0.00021107 Iteration 2 RMS(Cart)= 0.00021607 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88916 0.00039 0.00137 0.00051 0.00188 2.89104 R2 2.56999 -0.00042 -0.00100 0.00023 -0.00078 2.56921 R3 2.27903 0.00030 0.00011 0.00008 0.00019 2.27923 R4 2.92371 -0.00056 -0.00059 0.00046 -0.00012 2.92359 R5 2.68505 -0.00035 -0.00027 0.00015 -0.00012 2.68493 R6 2.08089 -0.00016 -0.00032 -0.00037 -0.00069 2.08020 R7 2.91546 0.00155 0.00465 -0.00002 0.00462 2.92008 R8 2.70033 -0.00073 -0.00031 -0.00176 -0.00207 2.69826 R9 2.06476 -0.00002 -0.00011 0.00025 0.00014 2.06490 R10 2.90842 -0.00018 0.00003 -0.00082 -0.00079 2.90763 R11 2.67962 -0.00050 -0.00106 0.00015 -0.00090 2.67871 R12 2.07320 -0.00013 -0.00002 -0.00031 -0.00033 2.07287 R13 2.87854 -0.00031 -0.00122 0.00021 -0.00102 2.87752 R14 2.68278 0.00035 0.00015 0.00056 0.00071 2.68348 R15 2.08326 0.00011 0.00035 -0.00010 0.00025 2.08350 R16 2.75038 -0.00000 0.00173 -0.00018 0.00155 2.75193 R17 2.06749 0.00004 -0.00016 0.00011 -0.00005 2.06745 R18 2.06284 0.00001 -0.00016 0.00008 -0.00008 2.06276 R19 1.84246 0.00068 0.00092 0.00054 0.00146 1.84392 R20 1.83438 0.00005 0.00008 -0.00000 0.00008 1.83446 R21 1.84726 -0.00016 -0.00016 0.00002 -0.00014 1.84712 R22 1.84031 0.00030 0.00095 -0.00007 0.00088 1.84119 R23 1.83544 0.00005 0.00007 0.00005 0.00013 1.83557 R24 3.02386 -0.00132 -0.00328 -0.00029 -0.00358 3.02028 R25 2.78512 0.00087 0.00054 0.00051 0.00105 2.78618 R26 3.04778 0.00044 0.00056 0.00008 0.00064 3.04842 R27 3.06838 0.00103 0.00135 0.00065 0.00200 3.07038 R28 1.83429 0.00034 0.00046 0.00025 0.00072 1.83500 R29 1.83569 0.00040 0.00069 0.00007 0.00077 1.83646 A1 1.95262 -0.00081 -0.00170 -0.00082 -0.00252 1.95010 A2 2.17960 0.00041 0.00173 -0.00045 0.00128 2.18088 A3 2.15009 0.00040 0.00002 0.00131 0.00133 2.15142 A4 1.92353 0.00025 0.00101 -0.00034 0.00067 1.92419 A5 1.97083 -0.00038 -0.00188 -0.00045 -0.00233 1.96850 A6 1.84532 0.00005 0.00072 0.00042 0.00115 1.84647 A7 1.88494 -0.00012 -0.00068 0.00014 -0.00055 1.88439 A8 1.90454 -0.00004 -0.00022 0.00015 -0.00007 1.90447 A9 1.93413 0.00025 0.00112 0.00010 0.00122 1.93535 A10 1.98791 0.00020 0.00057 -0.00124 -0.00066 1.98725 A11 1.89447 -0.00023 0.00070 -0.00058 0.00013 1.89460 A12 1.88764 -0.00008 -0.00121 0.00146 0.00026 1.88790 A13 1.90590 0.00009 -0.00078 -0.00030 -0.00108 1.90481 A14 1.89225 -0.00005 0.00050 -0.00037 0.00014 1.89238 A15 1.89369 0.00006 0.00019 0.00115 0.00134 1.89503 A16 1.92500 0.00004 0.00035 -0.00024 0.00011 1.92511 A17 1.94206 -0.00000 -0.00161 0.00016 -0.00146 1.94061 A18 1.91440 0.00011 0.00101 -0.00035 0.00065 1.91505 A19 1.93151 -0.00007 -0.00117 0.00147 0.00030 1.93181 A20 1.88184 -0.00007 -0.00085 -0.00014 -0.00099 1.88085 A21 1.86715 -0.00000 0.00238 -0.00094 0.00144 1.86859 A22 1.94177 0.00003 -0.00038 -0.00002 -0.00040 1.94137 A23 1.86997 -0.00017 -0.00066 -0.00061 -0.00127 1.86870 A24 1.89539 0.00016 0.00179 0.00013 0.00192 1.89731 A25 1.92964 0.00010 0.00037 0.00021 0.00058 1.93022 A26 1.89330 -0.00012 -0.00118 0.00070 -0.00048 1.89281 A27 1.93383 -0.00000 0.00012 -0.00044 -0.00032 1.93350 A28 1.84547 0.00009 0.00013 -0.00031 -0.00019 1.84528 A29 1.93372 -0.00002 0.00043 0.00049 0.00092 1.93464 A30 1.94782 -0.00011 0.00004 -0.00051 -0.00047 1.94735 A31 1.89691 -0.00003 -0.00113 0.00034 -0.00079 1.89612 A32 1.91719 0.00005 -0.00015 0.00024 0.00009 1.91728 A33 1.92076 0.00003 0.00061 -0.00022 0.00040 1.92116 A34 1.86555 -0.00015 0.00036 -0.00094 -0.00058 1.86497 A35 1.88918 -0.00042 -0.00113 -0.00002 -0.00115 1.88803 A36 1.82679 -0.00019 0.00013 -0.00052 -0.00040 1.82640 A37 1.83148 -0.00079 -0.00394 -0.00037 -0.00431 1.82717 A38 1.86463 0.00001 0.00048 -0.00032 0.00017 1.86480 A39 2.13464 0.00042 0.00167 0.00199 0.00366 2.13829 A40 1.99258 -0.00057 -0.00020 -0.00106 -0.00126 1.99132 A41 1.76380 0.00064 -0.00120 0.00108 -0.00014 1.76366 A42 1.84745 0.00022 0.00039 0.00118 0.00159 1.84904 A43 2.06269 -0.00016 0.00036 0.00010 0.00045 2.06314 A44 1.99126 0.00035 -0.00053 0.00011 -0.00044 1.99082 A45 1.77536 -0.00039 0.00133 -0.00122 0.00009 1.77546 A46 1.95132 -0.00075 0.00001 -0.00251 -0.00251 1.94882 A47 1.90574 0.00035 0.00411 -0.00200 0.00210 1.90785 D1 -2.31546 0.00019 -0.00109 0.00782 0.00673 -2.30873 D2 -0.20581 -0.00005 -0.00254 0.00745 0.00492 -0.20089 D3 1.91178 0.00008 -0.00176 0.00759 0.00582 1.91760 D4 0.86991 0.00013 -0.00229 0.00672 0.00443 0.87433 D5 2.97956 -0.00011 -0.00373 0.00634 0.00262 2.98218 D6 -1.18603 0.00002 -0.00296 0.00648 0.00352 -1.18251 D7 -3.09079 -0.00025 -0.00069 -0.00480 -0.00549 -3.09628 D8 0.00789 -0.00019 0.00053 -0.00377 -0.00323 0.00466 D9 -2.72777 -0.00011 0.01198 -0.00484 0.00714 -2.72063 D10 1.42831 -0.00020 0.01209 -0.00321 0.00888 1.43718 D11 -0.62299 -0.00010 0.01214 -0.00507 0.00707 -0.61592 D12 1.39510 0.00028 0.01412 -0.00416 0.00996 1.40507 D13 -0.73201 0.00019 0.01423 -0.00252 0.01170 -0.72030 D14 -2.78330 0.00029 0.01427 -0.00438 0.00989 -2.77341 D15 -0.70873 0.00007 0.01330 -0.00444 0.00885 -0.69988 D16 -2.83584 -0.00002 0.01341 -0.00281 0.01060 -2.82524 D17 1.39605 0.00008 0.01345 -0.00467 0.00879 1.40484 D18 0.48342 -0.00008 0.00184 -0.01017 -0.00834 0.47508 D19 2.61489 -0.00009 0.00141 -0.01080 -0.00939 2.60550 D20 -1.58308 -0.00007 0.00138 -0.01048 -0.00910 -1.59218 D21 2.79709 0.00006 -0.00595 -0.00162 -0.00757 2.78953 D22 -1.33559 -0.00001 -0.00832 0.00020 -0.00812 -1.34371 D23 0.72692 0.00005 -0.00574 -0.00108 -0.00682 0.72010 D24 -1.36531 -0.00003 -0.00522 -0.00342 -0.00865 -1.37396 D25 0.78519 -0.00010 -0.00759 -0.00160 -0.00920 0.77600 D26 2.84770 -0.00004 -0.00501 -0.00288 -0.00790 2.83981 D27 0.69489 0.00006 -0.00515 -0.00242 -0.00757 0.68732 D28 2.84540 -0.00000 -0.00752 -0.00060 -0.00812 2.83728 D29 -1.37528 0.00006 -0.00493 -0.00188 -0.00682 -1.38210 D30 0.44477 0.00021 -0.01122 0.00045 -0.01076 0.43401 D31 -1.73168 0.00004 -0.01187 0.00255 -0.00932 -1.74100 D32 2.49221 0.00002 -0.01214 0.00251 -0.00964 2.48257 D33 3.07013 -0.00009 -0.00237 -0.00219 -0.00456 3.06557 D34 -1.10206 -0.00006 -0.00256 -0.00233 -0.00489 -1.10695 D35 0.98758 -0.00006 -0.00182 -0.00313 -0.00494 0.98264 D36 0.91348 -0.00007 0.00026 -0.00325 -0.00299 0.91049 D37 3.02448 -0.00003 0.00007 -0.00339 -0.00332 3.02116 D38 -1.16906 -0.00004 0.00081 -0.00418 -0.00337 -1.17243 D39 -1.12309 0.00002 -0.00146 -0.00285 -0.00431 -1.12740 D40 0.98791 0.00006 -0.00165 -0.00299 -0.00464 0.98327 D41 3.07755 0.00005 -0.00090 -0.00379 -0.00469 3.07286 D42 -0.75450 0.00017 0.01710 0.00035 0.01745 -0.73705 D43 1.39228 0.00017 0.01559 0.00119 0.01678 1.40906 D44 -2.84527 0.00004 0.01533 0.00127 0.01659 -2.82868 D45 3.10538 -0.00011 -0.00353 -0.00342 -0.00695 3.09843 D46 1.05316 -0.00012 -0.00248 -0.00390 -0.00638 1.04678 D47 -1.09382 -0.00006 -0.00361 -0.00361 -0.00722 -1.10104 D48 1.02976 0.00001 -0.00270 -0.00279 -0.00549 1.02427 D49 -1.02247 0.00000 -0.00165 -0.00326 -0.00491 -1.02738 D50 3.11374 0.00006 -0.00278 -0.00297 -0.00575 3.10799 D51 -1.09401 0.00003 -0.00231 -0.00283 -0.00513 -1.09915 D52 3.13695 0.00003 -0.00126 -0.00330 -0.00456 3.13239 D53 0.98997 0.00008 -0.00239 -0.00301 -0.00540 0.98457 D54 -3.07826 0.00012 0.01022 0.00248 0.01271 -3.06555 D55 -0.95960 0.00012 0.00957 0.00221 0.01177 -0.94783 D56 1.14009 0.00002 0.00840 0.00294 0.01133 1.15143 D57 3.10148 -0.00010 -0.00041 -0.00291 -0.00332 3.09816 D58 -1.10494 -0.00009 -0.00041 -0.00234 -0.00275 -1.10768 D59 0.99741 -0.00005 -0.00045 -0.00225 -0.00270 0.99471 D60 3.10177 0.00015 0.00024 0.00221 0.00245 3.10422 D61 0.86839 0.00023 0.00080 0.00194 0.00275 0.87114 D62 -0.97648 0.00037 -0.00029 0.00254 0.00224 -0.97424 D63 2.95536 -0.00009 0.03159 0.02611 0.05774 3.01309 D64 0.76833 0.00024 0.03263 0.02656 0.05920 0.82753 D65 -1.42626 0.00021 0.03211 0.02734 0.05941 -1.36685 D66 -1.78205 0.00029 -0.01565 0.00117 -0.01446 -1.79651 D67 0.42369 -0.00005 -0.01596 0.00079 -0.01517 0.40852 D68 2.66468 -0.00033 -0.01487 0.00009 -0.01481 2.64988 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.068301 0.001800 NO RMS Displacement 0.012534 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529871 0.000000 3 C 2.524341 1.547096 0.000000 4 C 3.880550 2.591408 1.545242 0.000000 5 C 4.937337 3.903056 2.530810 1.538653 0.000000 6 C 6.289191 5.100841 3.887686 2.526485 1.522719 7 O 1.359569 2.393584 3.573045 4.919997 6.087889 8 O 1.206114 2.430966 2.973292 4.294738 5.062493 9 O 2.458234 1.420805 2.401741 3.163545 4.599455 10 O 3.127331 2.416193 1.427858 2.423477 3.103036 11 O 4.629856 3.179211 2.445510 1.417515 2.432611 12 O 4.842565 4.135324 2.896667 2.380460 1.420038 13 O 7.275323 6.252683 4.904860 3.763358 2.375178 14 P 8.824590 7.736770 6.441094 5.187559 3.918456 15 O 9.762045 8.812367 7.439408 6.342228 4.927118 16 O 8.965160 7.806654 6.727845 5.330887 4.344561 17 O 9.312445 8.086092 6.821435 5.504016 4.457595 18 H 2.114013 1.100795 2.172741 2.691623 4.029955 19 H 2.559035 2.154476 1.092698 2.156182 2.592759 20 H 3.998840 2.707329 2.176030 1.096916 2.144896 21 H 5.157205 4.239522 2.721876 2.161318 1.102542 22 H 6.428844 5.209455 4.228742 2.780683 2.168247 23 H 6.675040 5.369642 4.209146 2.815371 2.175449 24 H 1.889400 3.228418 4.292991 5.703534 6.763635 25 H 2.427129 1.954875 3.192813 4.097124 5.519509 26 H 3.054020 2.285936 1.923516 2.872709 3.846041 27 H 4.601461 3.280013 2.428023 1.912869 2.720099 28 H 5.733856 5.086535 3.786884 3.223462 1.938926 29 H 9.918472 8.750830 7.694108 6.283247 5.312969 30 H 9.838882 8.664500 7.325957 6.115086 4.990350 6 7 8 9 10 6 C 0.000000 7 O 7.408359 0.000000 8 O 6.468096 2.258792 0.000000 9 O 5.627953 2.596836 3.595757 0.000000 10 O 4.411428 3.806011 3.694160 2.619347 0.000000 11 O 2.859457 5.393491 5.303924 3.106024 2.720422 12 O 2.419980 6.137978 4.634379 5.174875 3.756503 13 O 1.456260 8.456960 7.275687 6.889947 5.310657 14 P 2.679048 9.995429 8.840773 8.292582 6.814551 15 O 3.939627 10.972946 9.642346 9.463667 7.751481 16 O 2.957697 10.151083 9.002197 8.385943 7.363302 17 O 3.128382 10.355444 9.518582 8.373520 6.968086 18 H 5.046016 3.011454 2.767562 2.084629 3.342000 19 H 4.071898 3.797859 2.528617 3.306592 2.055940 20 H 2.777266 5.081647 4.356510 3.414035 3.350671 21 H 2.144043 6.214097 5.299885 4.797697 2.767453 22 H 1.094045 7.574686 6.590243 5.798022 5.016227 23 H 1.091564 7.666948 7.020376 5.624892 4.484876 24 H 8.140198 0.975759 2.305309 3.569341 4.510237 25 H 6.583827 2.063613 3.632073 0.970754 3.335742 26 H 5.029721 3.418024 3.889237 1.965894 0.977454 27 H 3.344723 5.248889 5.318798 3.032159 2.159547 28 H 2.520798 7.030317 5.439457 6.101178 4.476756 29 H 3.910224 11.102987 9.948248 9.308101 8.320572 30 H 3.821428 10.860477 10.027293 8.926476 7.319624 11 12 13 14 15 11 O 0.000000 12 O 3.634349 0.000000 13 O 4.214238 2.763436 0.000000 14 P 5.419379 4.286174 1.598262 0.000000 15 O 6.703621 5.032839 2.579194 1.474382 0.000000 16 O 5.573926 4.594318 2.478920 1.613155 2.650391 17 O 5.311989 5.243139 2.573100 1.624773 2.601426 18 H 3.373186 4.121593 6.248993 7.658406 8.780710 19 H 3.348162 2.419355 4.841406 6.426876 7.263183 20 H 2.031014 2.570340 4.058699 5.369087 6.571002 21 H 2.738824 2.084012 2.619728 4.134572 4.987201 22 H 3.186196 2.687445 2.082323 2.957226 4.267812 23 H 2.580877 3.371699 2.095672 2.928792 4.281289 24 H 6.284673 6.662085 9.107394 10.670666 11.574772 25 H 4.067446 5.994953 7.834426 9.251468 10.409580 26 H 2.819744 4.583419 6.060970 7.512736 8.534430 27 H 0.974315 3.964227 4.533460 5.779345 6.972520 28 H 4.344228 0.971342 2.311220 3.743251 4.270922 29 H 6.466672 5.535530 3.357353 2.168289 2.834852 30 H 5.905103 5.769314 3.085880 2.151433 2.622311 16 17 18 19 20 16 O 0.000000 17 O 2.511477 0.000000 18 H 7.505715 8.094340 0.000000 19 H 6.763601 7.037666 2.618773 0.000000 20 H 5.187589 5.813326 2.346168 2.617362 0.000000 21 H 4.910004 4.498242 4.621502 2.779321 3.052497 22 H 2.614368 3.551998 4.920402 4.405158 2.583706 23 H 3.288689 2.764460 5.400223 4.620389 3.207907 24 H 10.851513 11.114052 3.768371 4.316729 5.849837 25 H 9.323014 9.343892 2.535111 3.958404 4.271501 26 H 7.976356 7.533281 3.282096 2.758420 3.682792 27 H 6.166950 5.571575 3.763827 3.361292 2.795426 28 H 4.221672 4.882055 5.091481 3.258644 3.443818 29 H 0.971043 2.839338 8.417668 7.730379 6.107055 30 H 3.325804 0.971813 8.767220 7.510330 6.541316 21 22 23 24 25 21 H 0.000000 22 H 3.064279 0.000000 23 H 2.473114 1.791159 0.000000 24 H 6.862370 8.309613 8.467773 0.000000 25 H 5.699013 6.723713 6.595032 3.016562 0.000000 26 H 3.596872 5.557934 4.967789 4.216526 2.606844 27 H 2.631062 3.901474 2.977931 6.124833 3.960862 28 H 2.350710 2.871132 3.522583 7.513299 6.930994 29 H 5.848190 3.545315 4.144062 11.806200 10.243221 30 H 4.834237 4.391649 3.436769 11.598853 9.892423 26 27 28 29 30 26 H 0.000000 27 H 2.209176 0.000000 28 H 5.357256 4.625596 0.000000 29 H 8.921645 7.062921 5.115894 0.000000 30 H 7.909041 6.028026 5.328826 3.550941 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.554950 -0.787247 0.184037 2 6 0 -3.456332 0.206632 0.565808 3 6 0 -2.189696 -0.041672 -0.287119 4 6 0 -0.884443 0.458038 0.371956 5 6 0 0.332787 -0.244221 -0.254650 6 6 0 1.636743 0.309343 0.303866 7 8 0 -5.749645 -0.167551 -0.008603 8 8 0 -4.408673 -1.981755 0.103635 9 8 0 -3.850065 1.559400 0.382285 10 8 0 -2.356191 0.608144 -1.547593 11 8 0 -0.761536 1.865950 0.262295 12 8 0 0.211757 -1.628466 0.038135 13 8 0 2.696135 -0.472147 -0.318752 14 15 0 4.245665 -0.182707 -0.054890 15 8 0 5.157663 -1.116800 -0.740114 16 8 0 4.279905 -0.128120 1.556977 17 8 0 4.480679 1.377383 -0.443190 18 1 0 -3.224333 0.005357 1.622886 19 1 0 -2.100077 -1.117040 -0.458999 20 1 0 -0.894836 0.218270 1.442296 21 1 0 0.318612 -0.071999 -1.343566 22 1 0 1.687775 0.166870 1.387394 23 1 0 1.762155 1.365562 0.058537 24 1 0 -6.402043 -0.865857 -0.205712 25 1 0 -4.815419 1.608633 0.471912 26 1 0 -2.994887 1.327061 -1.372544 27 1 0 -1.044078 2.068469 -0.647895 28 1 0 1.015425 -2.058497 -0.297565 29 1 0 5.188612 -0.070493 1.894401 30 1 0 4.913240 1.430740 -1.311789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251435 0.1384211 0.1321646 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7719363296 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10004770 A.U. after 11 cycles Convg = 0.4976D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000611090 RMS 0.000134779 Step number 42 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.23D+00 RLast= 1.23D-01 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00005 0.00078 0.00149 0.00193 0.00313 Eigenvalues --- 0.00394 0.00440 0.00915 0.01162 0.01296 Eigenvalues --- 0.01516 0.02217 0.03710 0.03889 0.03950 Eigenvalues --- 0.04432 0.04529 0.04645 0.04940 0.05078 Eigenvalues --- 0.05483 0.05599 0.05785 0.06066 0.06517 Eigenvalues --- 0.07280 0.07359 0.07886 0.08492 0.11224 Eigenvalues --- 0.11609 0.13556 0.14251 0.14854 0.15167 Eigenvalues --- 0.15972 0.16066 0.16269 0.16589 0.16825 Eigenvalues --- 0.17226 0.17606 0.18596 0.19333 0.19864 Eigenvalues --- 0.20428 0.20624 0.21274 0.21524 0.22695 Eigenvalues --- 0.23317 0.23397 0.24330 0.26054 0.27440 Eigenvalues --- 0.28606 0.30914 0.31658 0.34089 0.34226 Eigenvalues --- 0.34264 0.34400 0.34436 0.34612 0.36357 Eigenvalues --- 0.37965 0.40718 0.42079 0.42611 0.43504 Eigenvalues --- 0.47914 0.51316 0.51384 0.51764 0.52210 Eigenvalues --- 0.56654 0.71044 0.74972 0.77568 0.78067 Eigenvalues --- 0.93358 0.96713 0.98377 1.017001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.45201 -0.14547 -0.83312 0.41490 0.20608 DIIS coeff's: 0.11844 -0.14199 -0.02066 -0.05019 Cosine: 0.905 > 0.410 Length: 0.988 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00642256 RMS(Int)= 0.00007028 Iteration 2 RMS(Cart)= 0.00007171 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89104 0.00016 0.00127 -0.00019 0.00109 2.89212 R2 2.56921 0.00000 -0.00003 -0.00006 -0.00009 2.56912 R3 2.27923 -0.00010 0.00003 -0.00017 -0.00013 2.27909 R4 2.92359 -0.00014 0.00022 0.00003 0.00025 2.92384 R5 2.68493 -0.00010 0.00010 -0.00006 0.00004 2.68498 R6 2.08020 -0.00003 -0.00038 0.00006 -0.00032 2.07988 R7 2.92008 0.00061 0.00192 0.00089 0.00282 2.92290 R8 2.69826 -0.00016 -0.00083 -0.00041 -0.00125 2.69701 R9 2.06490 -0.00004 0.00006 -0.00006 -0.00001 2.06490 R10 2.90763 -0.00005 -0.00045 -0.00002 -0.00047 2.90716 R11 2.67871 -0.00017 -0.00035 -0.00000 -0.00036 2.67836 R12 2.07287 -0.00001 -0.00015 0.00011 -0.00005 2.07282 R13 2.87752 -0.00003 -0.00048 0.00018 -0.00030 2.87722 R14 2.68348 0.00014 0.00041 0.00020 0.00060 2.68409 R15 2.08350 0.00005 0.00012 0.00000 0.00012 2.08362 R16 2.75193 -0.00042 0.00097 -0.00126 -0.00029 2.75164 R17 2.06745 0.00003 0.00003 0.00006 0.00009 2.06754 R18 2.06276 -0.00000 -0.00002 0.00001 -0.00001 2.06275 R19 1.84392 0.00002 0.00085 -0.00040 0.00044 1.84436 R20 1.83446 0.00002 0.00000 0.00009 0.00009 1.83455 R21 1.84712 0.00007 0.00001 0.00018 0.00019 1.84731 R22 1.84119 0.00011 0.00054 -0.00001 0.00053 1.84172 R23 1.83557 0.00002 0.00007 0.00004 0.00011 1.83568 R24 3.02028 -0.00046 -0.00053 -0.00078 -0.00131 3.01897 R25 2.78618 0.00014 0.00051 -0.00014 0.00038 2.78655 R26 3.04842 0.00041 -0.00033 0.00068 0.00035 3.04877 R27 3.07038 0.00043 0.00081 0.00043 0.00125 3.07162 R28 1.83500 0.00008 0.00040 -0.00015 0.00025 1.83525 R29 1.83646 -0.00005 0.00040 -0.00025 0.00015 1.83661 A1 1.95010 0.00002 -0.00080 0.00084 0.00004 1.95014 A2 2.18088 0.00006 0.00078 -0.00055 0.00023 2.18111 A3 2.15142 -0.00008 0.00005 -0.00029 -0.00025 2.15117 A4 1.92419 -0.00007 0.00014 -0.00066 -0.00051 1.92368 A5 1.96850 0.00002 -0.00055 0.00056 0.00000 1.96851 A6 1.84647 0.00003 0.00063 0.00008 0.00071 1.84718 A7 1.88439 -0.00004 -0.00015 0.00011 -0.00003 1.88436 A8 1.90447 0.00004 -0.00030 0.00023 -0.00006 1.90441 A9 1.93535 0.00002 0.00024 -0.00034 -0.00010 1.93525 A10 1.98725 0.00009 -0.00075 0.00059 -0.00016 1.98709 A11 1.89460 -0.00007 0.00077 -0.00035 0.00042 1.89502 A12 1.88790 -0.00006 0.00017 -0.00059 -0.00042 1.88749 A13 1.90481 0.00008 -0.00058 0.00101 0.00043 1.90524 A14 1.89238 -0.00004 -0.00067 -0.00016 -0.00083 1.89155 A15 1.89503 0.00000 0.00116 -0.00057 0.00059 1.89563 A16 1.92511 -0.00000 0.00014 -0.00040 -0.00026 1.92485 A17 1.94061 -0.00000 -0.00104 0.00002 -0.00102 1.93959 A18 1.91505 0.00004 0.00008 0.00020 0.00028 1.91533 A19 1.93181 -0.00005 0.00033 -0.00048 -0.00016 1.93165 A20 1.88085 -0.00002 -0.00035 -0.00005 -0.00040 1.88045 A21 1.86859 0.00002 0.00089 0.00074 0.00163 1.87022 A22 1.94137 0.00002 -0.00034 0.00032 -0.00002 1.94135 A23 1.86870 -0.00006 -0.00064 -0.00024 -0.00088 1.86782 A24 1.89731 0.00006 0.00112 0.00017 0.00130 1.89861 A25 1.93022 0.00003 0.00034 -0.00011 0.00023 1.93045 A26 1.89281 -0.00004 -0.00028 0.00015 -0.00013 1.89268 A27 1.93350 -0.00001 -0.00019 -0.00028 -0.00047 1.93303 A28 1.84528 0.00013 0.00009 0.00044 0.00053 1.84581 A29 1.93464 -0.00002 0.00057 -0.00020 0.00037 1.93501 A30 1.94735 -0.00005 -0.00037 -0.00010 -0.00047 1.94688 A31 1.89612 -0.00003 -0.00035 0.00014 -0.00021 1.89591 A32 1.91728 -0.00003 0.00003 0.00014 0.00016 1.91744 A33 1.92116 0.00000 0.00003 -0.00037 -0.00034 1.92081 A34 1.86497 0.00009 0.00013 0.00066 0.00079 1.86576 A35 1.88803 -0.00011 -0.00061 0.00005 -0.00057 1.88746 A36 1.82640 -0.00005 0.00089 -0.00131 -0.00042 1.82597 A37 1.82717 -0.00014 -0.00185 0.00095 -0.00090 1.82628 A38 1.86480 -0.00005 -0.00001 -0.00034 -0.00035 1.86445 A39 2.13829 -0.00003 0.00098 0.00012 0.00110 2.13940 A40 1.99132 -0.00038 -0.00294 -0.00049 -0.00345 1.98787 A41 1.76366 0.00035 0.00138 0.00008 0.00146 1.76512 A42 1.84904 0.00029 0.00206 0.00086 0.00294 1.85197 A43 2.06314 0.00010 0.00163 0.00031 0.00194 2.06508 A44 1.99082 0.00018 0.00103 0.00004 0.00108 1.99190 A45 1.77546 -0.00050 -0.00300 -0.00074 -0.00374 1.77171 A46 1.94882 -0.00025 -0.00045 -0.00135 -0.00180 1.94702 A47 1.90785 -0.00007 0.00136 -0.00079 0.00057 1.90842 D1 -2.30873 0.00005 0.00172 0.00286 0.00458 -2.30416 D2 -0.20089 -0.00003 0.00126 0.00292 0.00417 -0.19672 D3 1.91760 0.00002 0.00164 0.00287 0.00451 1.92212 D4 0.87433 0.00006 0.00092 0.00307 0.00399 0.87833 D5 2.98218 -0.00003 0.00046 0.00313 0.00359 2.98577 D6 -1.18251 0.00003 0.00084 0.00309 0.00393 -1.17858 D7 -3.09628 -0.00013 -0.00268 -0.00251 -0.00519 -3.10147 D8 0.00466 -0.00013 -0.00188 -0.00273 -0.00461 0.00005 D9 -2.72063 0.00004 0.00674 -0.00282 0.00392 -2.71671 D10 1.43718 -0.00007 0.00744 -0.00426 0.00318 1.44036 D11 -0.61592 -0.00000 0.00553 -0.00306 0.00247 -0.61345 D12 1.40507 0.00008 0.00743 -0.00317 0.00427 1.40933 D13 -0.72030 -0.00003 0.00813 -0.00460 0.00352 -0.71678 D14 -2.77341 0.00004 0.00622 -0.00341 0.00281 -2.77060 D15 -0.69988 0.00006 0.00741 -0.00296 0.00445 -0.69542 D16 -2.82524 -0.00005 0.00810 -0.00440 0.00370 -2.82154 D17 1.40484 0.00002 0.00619 -0.00320 0.00299 1.40783 D18 0.47508 0.00001 -0.00676 -0.00264 -0.00940 0.46568 D19 2.60550 -0.00009 -0.00703 -0.00303 -0.01007 2.59543 D20 -1.59218 -0.00006 -0.00735 -0.00288 -0.01023 -1.60241 D21 2.78953 0.00001 -0.00044 -0.00360 -0.00404 2.78549 D22 -1.34371 -0.00005 -0.00065 -0.00448 -0.00513 -1.34883 D23 0.72010 0.00000 -0.00014 -0.00342 -0.00356 0.71654 D24 -1.37396 0.00003 -0.00038 -0.00291 -0.00329 -1.37725 D25 0.77600 -0.00003 -0.00059 -0.00379 -0.00438 0.77162 D26 2.83981 0.00002 -0.00008 -0.00273 -0.00281 2.83699 D27 0.68732 0.00005 0.00030 -0.00312 -0.00282 0.68451 D28 2.83728 -0.00001 0.00009 -0.00400 -0.00390 2.83337 D29 -1.38210 0.00005 0.00060 -0.00294 -0.00234 -1.38443 D30 0.43401 0.00016 -0.00661 0.00775 0.00114 0.43515 D31 -1.74100 0.00005 -0.00580 0.00659 0.00079 -1.74021 D32 2.48257 0.00006 -0.00533 0.00654 0.00121 2.48378 D33 3.06557 -0.00004 -0.00417 0.00325 -0.00092 3.06464 D34 -1.10695 -0.00003 -0.00437 0.00315 -0.00122 -1.10817 D35 0.98264 -0.00004 -0.00433 0.00277 -0.00157 0.98107 D36 0.91049 -0.00001 -0.00317 0.00383 0.00066 0.91116 D37 3.02116 0.00000 -0.00336 0.00373 0.00037 3.02153 D38 -1.17243 -0.00001 -0.00333 0.00335 0.00002 -1.17242 D39 -1.12740 0.00000 -0.00421 0.00324 -0.00098 -1.12838 D40 0.98327 0.00001 -0.00441 0.00313 -0.00128 0.98200 D41 3.07286 0.00000 -0.00438 0.00275 -0.00162 3.07124 D42 -0.73705 0.00006 0.00799 0.00064 0.00862 -0.72842 D43 1.40906 0.00003 0.00766 -0.00019 0.00747 1.41653 D44 -2.82868 0.00000 0.00793 -0.00008 0.00786 -2.82082 D45 3.09843 -0.00002 -0.00381 0.00219 -0.00163 3.09680 D46 1.04678 -0.00005 -0.00375 0.00187 -0.00188 1.04490 D47 -1.10104 -0.00001 -0.00393 0.00256 -0.00136 -1.10240 D48 1.02427 0.00002 -0.00302 0.00236 -0.00066 1.02361 D49 -1.02738 -0.00001 -0.00295 0.00205 -0.00090 -1.02828 D50 3.10799 0.00003 -0.00313 0.00274 -0.00039 3.10760 D51 -1.09915 0.00003 -0.00281 0.00268 -0.00013 -1.09928 D52 3.13239 0.00000 -0.00275 0.00237 -0.00038 3.13201 D53 0.98457 0.00005 -0.00293 0.00306 0.00013 0.98471 D54 -3.06555 0.00004 0.00764 -0.00016 0.00748 -3.05807 D55 -0.94783 0.00004 0.00702 0.00001 0.00703 -0.94079 D56 1.15143 0.00001 0.00677 -0.00006 0.00670 1.15813 D57 3.09816 -0.00009 -0.00324 -0.00200 -0.00524 3.09292 D58 -1.10768 -0.00005 -0.00270 -0.00192 -0.00462 -1.11231 D59 0.99471 -0.00009 -0.00287 -0.00221 -0.00507 0.98964 D60 3.10422 0.00022 0.00371 0.00258 0.00628 3.11050 D61 0.87114 0.00008 0.00242 0.00243 0.00487 0.87601 D62 -0.97424 0.00042 0.00462 0.00295 0.00756 -0.96668 D63 3.01309 -0.00008 0.02033 0.01030 0.03065 3.04375 D64 0.82753 0.00007 0.02209 0.01068 0.03275 0.86029 D65 -1.36685 0.00018 0.02211 0.01103 0.03313 -1.33372 D66 -1.79651 0.00014 0.00896 0.00050 0.00945 -1.78706 D67 0.40852 -0.00001 0.00743 0.00055 0.00798 0.41650 D68 2.64988 -0.00014 0.00792 0.00042 0.00835 2.65822 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.039751 0.001800 NO RMS Displacement 0.006414 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530445 0.000000 3 C 2.524469 1.547229 0.000000 4 C 3.881282 2.592630 1.546733 0.000000 5 C 4.935842 3.903006 2.531604 1.538403 0.000000 6 C 6.288131 5.101315 3.888551 2.526129 1.522561 7 O 1.359520 2.394065 3.571454 4.920925 6.086371 8 O 1.206044 2.431572 2.974935 4.294967 5.060216 9 O 2.458743 1.420829 2.401840 3.167037 4.602488 10 O 3.129276 2.416146 1.427198 2.424557 3.105883 11 O 4.632929 3.182251 2.445759 1.417324 2.432117 12 O 4.837464 4.132599 2.896979 2.379731 1.420357 13 O 7.273158 6.252647 4.905881 3.763161 2.375406 14 P 8.822727 7.737041 6.441587 5.187202 3.918147 15 O 9.755527 8.808833 7.435892 6.338873 4.923287 16 O 8.970444 7.813836 6.735394 5.336914 4.350097 17 O 9.312262 8.087152 6.822111 5.503693 4.458211 18 H 2.114930 1.100626 2.172686 2.690759 4.027770 19 H 2.557594 2.154280 1.092695 2.156868 2.591854 20 H 3.998340 2.707613 2.177528 1.096891 2.144359 21 H 5.156850 4.240707 2.722739 2.162110 1.102606 22 H 6.427390 5.209283 4.229802 2.779850 2.168413 23 H 6.675587 5.371364 4.209750 2.815277 2.174970 24 H 1.890055 3.229582 4.291239 5.704198 6.761097 25 H 2.424698 1.954553 3.190518 4.100398 5.521063 26 H 3.057572 2.285822 1.922717 2.873153 3.848421 27 H 4.599209 3.277281 2.423627 1.912273 2.722800 28 H 5.730549 5.085076 3.789068 3.222536 1.939014 29 H 9.925014 8.756418 7.699964 6.285526 5.317180 30 H 9.830036 8.656966 7.317550 6.106695 4.983358 6 7 8 9 10 6 C 0.000000 7 O 7.407986 0.000000 8 O 6.465508 2.258537 0.000000 9 O 5.632139 2.596930 3.596432 0.000000 10 O 4.413450 3.804451 3.699207 2.618055 0.000000 11 O 2.859203 5.397364 5.306075 3.112575 2.718743 12 O 2.420296 6.132780 4.628237 5.174838 3.759912 13 O 1.456105 8.455281 7.271730 6.894056 5.314517 14 P 2.679103 9.994015 8.837138 8.296642 6.816102 15 O 3.937517 10.966330 9.634017 9.463889 7.748846 16 O 2.962660 10.157403 9.005335 8.396315 7.370618 17 O 3.129091 10.355881 9.516947 8.378570 6.969665 18 H 5.044191 3.014130 2.767380 2.084447 3.341109 19 H 4.071373 3.794403 2.529243 3.306045 2.055795 20 H 2.777039 5.082229 4.354799 3.416400 3.351177 21 H 2.143852 6.213264 5.298904 4.802470 2.771887 22 H 1.094093 7.574195 6.587256 5.800806 5.017552 23 H 1.091558 7.668399 7.019350 5.630785 4.485704 24 H 8.138855 0.975994 2.305773 3.569608 4.508000 25 H 6.587886 2.060290 3.629607 0.970804 3.330036 26 H 5.031382 3.418675 3.895408 1.963680 0.977556 27 H 3.349627 5.246151 5.316968 3.032183 2.153517 28 H 2.517963 7.026976 5.435078 6.102724 4.483938 29 H 3.910280 11.108855 9.955951 9.312740 8.323043 30 H 3.816046 10.851408 10.017758 8.922320 7.311125 11 12 13 14 15 11 O 0.000000 12 O 3.633691 0.000000 13 O 4.214369 2.763843 0.000000 14 P 5.418488 4.287661 1.597568 0.000000 15 O 6.699877 5.031165 2.575884 1.474581 0.000000 16 O 5.578912 4.601448 2.480017 1.613339 2.652255 17 O 5.310768 5.245457 2.575922 1.625432 2.603062 18 H 3.374404 4.116821 6.246257 7.656848 8.776176 19 H 3.347545 2.418843 4.840469 6.425900 7.257760 20 H 2.032027 2.568382 4.057758 5.369552 6.569286 21 H 2.739447 2.084010 2.620049 4.132547 4.980163 22 H 3.185008 2.688467 2.082071 2.959415 4.269551 23 H 2.580993 3.371789 2.095649 2.927397 4.277767 24 H 6.288006 6.655976 9.104187 10.667778 11.566110 25 H 4.074805 5.992890 7.837431 9.255151 10.408542 26 H 2.818386 4.585577 6.064633 7.514177 8.532068 27 H 0.974596 3.965384 4.539677 5.784156 6.973638 28 H 4.343236 0.971402 2.308819 3.741390 4.266668 29 H 6.461719 5.549003 3.359062 2.167344 2.845828 30 H 5.894909 5.765882 3.084795 2.152477 2.626403 16 17 18 19 20 16 O 0.000000 17 O 2.508303 0.000000 18 H 7.511238 8.093100 0.000000 19 H 6.770512 7.036948 2.619631 0.000000 20 H 5.194798 5.813490 2.344549 2.619134 0.000000 21 H 4.913514 4.498399 4.620534 2.776845 3.052768 22 H 2.622105 3.552692 4.918013 4.406142 2.583012 23 H 3.291850 2.763430 5.399867 4.619252 3.208692 24 H 10.857102 11.113086 3.772686 4.312895 5.850813 25 H 9.334525 9.349030 2.538426 3.954683 4.275478 26 H 7.982965 7.534896 3.280421 2.758369 3.682008 27 H 6.176630 5.577324 3.759879 3.356722 2.795046 28 H 4.222488 4.882458 5.086559 3.260284 3.439975 29 H 0.971175 2.818124 8.423070 7.739544 6.112709 30 H 3.325246 0.971890 8.758420 7.500826 6.534796 21 22 23 24 25 21 H 0.000000 22 H 3.064371 0.000000 23 H 2.472516 1.790978 0.000000 24 H 6.859729 8.308853 8.468094 0.000000 25 H 5.700975 6.727600 6.601241 3.013483 0.000000 26 H 3.601879 5.558029 4.968952 4.216847 2.600779 27 H 2.635806 3.904405 2.984062 6.121231 3.960015 28 H 2.352916 2.867383 3.520368 7.508910 6.930330 29 H 5.848586 3.550309 4.135177 11.813006 10.249754 30 H 4.825212 4.388573 3.428022 11.588123 9.887668 26 27 28 29 30 26 H 0.000000 27 H 2.203055 0.000000 28 H 5.362973 4.628888 0.000000 29 H 8.921517 7.062019 5.125777 0.000000 30 H 7.900719 6.023856 5.325496 3.536616 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.553343 -0.789925 0.184073 2 6 0 -3.456732 0.206919 0.566182 3 6 0 -2.190401 -0.037542 -0.288549 4 6 0 -0.883774 0.460285 0.372720 5 6 0 0.332584 -0.243296 -0.253483 6 6 0 1.636899 0.308606 0.305407 7 8 0 -5.748602 -0.172647 -0.012439 8 8 0 -4.405098 -1.984269 0.105925 9 8 0 -3.854165 1.558815 0.384033 10 8 0 -2.357544 0.616154 -1.546181 11 8 0 -0.759359 1.867816 0.262328 12 8 0 0.208895 -1.627446 0.040194 13 8 0 2.695856 -0.475120 -0.314774 14 15 0 4.245310 -0.184487 -0.056035 15 8 0 5.152025 -1.119581 -0.747306 16 8 0 4.286911 -0.128767 1.555805 17 8 0 4.481721 1.376953 -0.440802 18 1 0 -3.222825 0.005726 1.622680 19 1 0 -2.100179 -1.112366 -0.463465 20 1 0 -0.894975 0.219396 1.442775 21 1 0 0.319763 -0.072298 -1.342673 22 1 0 1.686969 0.167877 1.389256 23 1 0 1.763852 1.364330 0.058770 24 1 0 -6.399135 -0.871671 -0.214270 25 1 0 -4.820485 1.603482 0.465844 26 1 0 -2.995810 1.334784 -1.367844 27 1 0 -1.048549 2.070132 -0.646118 28 1 0 1.015114 -2.057867 -0.289005 29 1 0 5.195973 -0.042645 1.886515 30 1 0 4.904119 1.432877 -1.314314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234087 0.1384291 0.1321514 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.6409379907 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10006454 A.U. after 10 cycles Convg = 0.5608D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000342982 RMS 0.000070831 Step number 43 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 6.82D-02 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00004 0.00072 0.00150 0.00223 0.00311 Eigenvalues --- 0.00398 0.00449 0.00905 0.01091 0.01275 Eigenvalues --- 0.01661 0.01951 0.03254 0.03899 0.03943 Eigenvalues --- 0.04463 0.04608 0.04624 0.04959 0.05077 Eigenvalues --- 0.05456 0.05609 0.05784 0.06059 0.06584 Eigenvalues --- 0.07297 0.07360 0.07856 0.08505 0.11489 Eigenvalues --- 0.11628 0.13593 0.14261 0.15131 0.15272 Eigenvalues --- 0.16039 0.16130 0.16305 0.16796 0.16839 Eigenvalues --- 0.17232 0.17719 0.18626 0.19366 0.19833 Eigenvalues --- 0.20369 0.20544 0.21390 0.21603 0.22715 Eigenvalues --- 0.23191 0.23470 0.24785 0.25955 0.27437 Eigenvalues --- 0.28506 0.30206 0.31675 0.34080 0.34241 Eigenvalues --- 0.34265 0.34397 0.34432 0.34615 0.36273 Eigenvalues --- 0.38042 0.40605 0.42045 0.42558 0.43337 Eigenvalues --- 0.47811 0.51316 0.51384 0.51872 0.52152 Eigenvalues --- 0.56833 0.71409 0.73787 0.77451 0.78000 Eigenvalues --- 0.93325 0.96586 0.98794 1.022811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31259 -0.10405 -0.28173 0.12889 0.02652 DIIS coeff's: 0.09813 -0.20007 0.02763 0.02327 -0.03120 Cosine: 0.886 > 0.500 Length: 1.403 GDIIS step was calculated using 10 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00820145 RMS(Int)= 0.00019880 Iteration 2 RMS(Cart)= 0.00020577 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89212 -0.00016 0.00032 -0.00034 -0.00002 2.89211 R2 2.56912 0.00004 0.00025 -0.00020 0.00005 2.56917 R3 2.27909 -0.00004 -0.00006 -0.00005 -0.00011 2.27899 R4 2.92384 -0.00005 0.00011 0.00020 0.00032 2.92416 R5 2.68498 -0.00001 0.00003 0.00015 0.00018 2.68516 R6 2.07988 0.00000 -0.00008 -0.00006 -0.00014 2.07974 R7 2.92290 0.00007 0.00037 -0.00003 0.00035 2.92325 R8 2.69701 0.00004 -0.00048 -0.00010 -0.00059 2.69643 R9 2.06490 -0.00003 0.00003 -0.00004 -0.00000 2.06489 R10 2.90716 0.00004 -0.00027 0.00022 -0.00005 2.90711 R11 2.67836 -0.00005 0.00000 0.00007 0.00008 2.67843 R12 2.07282 -0.00001 -0.00005 -0.00003 -0.00008 2.07274 R13 2.87722 0.00001 0.00003 -0.00002 0.00001 2.87723 R14 2.68409 0.00004 0.00021 0.00002 0.00024 2.68432 R15 2.08362 0.00000 -0.00002 0.00002 -0.00000 2.08362 R16 2.75164 -0.00034 -0.00004 -0.00055 -0.00059 2.75106 R17 2.06754 0.00002 0.00001 0.00005 0.00006 2.06760 R18 2.06275 0.00000 0.00002 -0.00001 0.00000 2.06275 R19 1.84436 -0.00022 0.00010 -0.00018 -0.00008 1.84428 R20 1.83455 -0.00000 0.00001 0.00002 0.00004 1.83459 R21 1.84731 0.00008 0.00006 0.00010 0.00016 1.84747 R22 1.84172 -0.00010 0.00005 -0.00008 -0.00003 1.84169 R23 1.83568 0.00000 0.00005 0.00002 0.00007 1.83575 R24 3.01897 -0.00008 -0.00033 -0.00056 -0.00089 3.01807 R25 2.78655 -0.00018 0.00010 -0.00013 -0.00003 2.78653 R26 3.04877 0.00034 -0.00027 0.00010 -0.00017 3.04860 R27 3.07162 0.00012 0.00083 0.00008 0.00090 3.07253 R28 1.83525 0.00002 0.00007 0.00002 0.00009 1.83535 R29 1.83661 -0.00009 0.00001 -0.00002 -0.00001 1.83660 A1 1.95014 -0.00004 -0.00020 0.00003 -0.00017 1.94997 A2 2.18111 -0.00003 0.00009 0.00004 0.00013 2.18125 A3 2.15117 0.00007 0.00009 -0.00004 0.00005 2.15123 A4 1.92368 -0.00004 -0.00002 -0.00020 -0.00022 1.92347 A5 1.96851 0.00001 -0.00010 -0.00020 -0.00030 1.96820 A6 1.84718 0.00001 0.00021 0.00016 0.00037 1.84755 A7 1.88436 -0.00001 0.00005 0.00006 0.00011 1.88447 A8 1.90441 0.00004 0.00009 0.00024 0.00033 1.90474 A9 1.93525 -0.00001 -0.00022 -0.00005 -0.00027 1.93497 A10 1.98709 0.00002 -0.00041 0.00014 -0.00027 1.98682 A11 1.89502 -0.00010 0.00011 -0.00017 -0.00007 1.89496 A12 1.88749 0.00002 0.00019 -0.00001 0.00018 1.88767 A13 1.90524 0.00010 0.00015 0.00013 0.00028 1.90552 A14 1.89155 -0.00002 -0.00034 0.00007 -0.00027 1.89128 A15 1.89563 -0.00002 0.00033 -0.00017 0.00016 1.89579 A16 1.92485 -0.00002 -0.00006 0.00010 0.00005 1.92489 A17 1.93959 0.00009 -0.00013 0.00011 -0.00002 1.93957 A18 1.91533 -0.00002 -0.00004 -0.00004 -0.00008 1.91525 A19 1.93165 -0.00005 0.00029 -0.00018 0.00011 1.93176 A20 1.88045 0.00004 -0.00005 0.00008 0.00002 1.88047 A21 1.87022 -0.00004 -0.00001 -0.00008 -0.00008 1.87014 A22 1.94135 -0.00001 -0.00009 0.00001 -0.00008 1.94127 A23 1.86782 0.00006 -0.00026 0.00032 0.00005 1.86787 A24 1.89861 -0.00003 0.00023 -0.00010 0.00013 1.89873 A25 1.93045 -0.00003 0.00010 -0.00002 0.00008 1.93052 A26 1.89268 0.00002 0.00015 -0.00013 0.00003 1.89270 A27 1.93303 -0.00000 -0.00014 -0.00007 -0.00020 1.93283 A28 1.84581 0.00006 0.00006 0.00026 0.00031 1.84613 A29 1.93501 -0.00004 0.00023 -0.00026 -0.00003 1.93498 A30 1.94688 -0.00001 -0.00027 0.00013 -0.00014 1.94674 A31 1.89591 -0.00000 -0.00002 -0.00007 -0.00008 1.89583 A32 1.91744 -0.00001 0.00008 0.00013 0.00021 1.91766 A33 1.92081 0.00000 -0.00007 -0.00018 -0.00025 1.92057 A34 1.86576 -0.00002 0.00003 0.00015 0.00018 1.86593 A35 1.88746 0.00002 -0.00011 0.00006 -0.00005 1.88741 A36 1.82597 -0.00002 0.00009 -0.00011 -0.00002 1.82595 A37 1.82628 -0.00004 -0.00014 0.00026 0.00012 1.82640 A38 1.86445 0.00003 -0.00013 0.00026 0.00013 1.86458 A39 2.13940 -0.00015 0.00052 -0.00053 -0.00002 2.13938 A40 1.98787 0.00004 -0.00055 0.00019 -0.00034 1.98753 A41 1.76512 -0.00007 -0.00116 -0.00083 -0.00199 1.76313 A42 1.85197 0.00006 0.00157 0.00019 0.00174 1.85372 A43 2.06508 0.00008 0.00144 0.00057 0.00201 2.06709 A44 1.99190 -0.00003 -0.00075 -0.00046 -0.00121 1.99069 A45 1.77171 -0.00010 -0.00051 0.00031 -0.00018 1.77153 A46 1.94702 0.00005 0.00015 0.00083 0.00098 1.94800 A47 1.90842 -0.00009 -0.00049 0.00012 -0.00037 1.90805 D1 -2.30416 0.00003 -0.00215 0.00224 0.00009 -2.30407 D2 -0.19672 0.00000 -0.00217 0.00204 -0.00013 -0.19685 D3 1.92212 0.00000 -0.00236 0.00196 -0.00040 1.92172 D4 0.87833 0.00003 -0.00192 0.00140 -0.00052 0.87780 D5 2.98577 -0.00000 -0.00194 0.00120 -0.00074 2.98502 D6 -1.17858 0.00000 -0.00214 0.00112 -0.00101 -1.17960 D7 -3.10147 -0.00004 -0.00185 -0.00130 -0.00315 -3.10462 D8 0.00005 -0.00004 -0.00207 -0.00048 -0.00255 -0.00250 D9 -2.71671 -0.00000 0.00138 -0.00159 -0.00021 -2.71692 D10 1.44036 -0.00007 0.00138 -0.00172 -0.00034 1.44002 D11 -0.61345 -0.00000 0.00082 -0.00142 -0.00060 -0.61405 D12 1.40933 0.00001 0.00148 -0.00125 0.00023 1.40956 D13 -0.71678 -0.00006 0.00148 -0.00138 0.00010 -0.71668 D14 -2.77060 0.00001 0.00093 -0.00108 -0.00015 -2.77075 D15 -0.69542 0.00001 0.00167 -0.00137 0.00030 -0.69512 D16 -2.82154 -0.00006 0.00168 -0.00150 0.00018 -2.82136 D17 1.40783 0.00001 0.00112 -0.00120 -0.00008 1.40775 D18 0.46568 -0.00000 -0.00228 -0.00264 -0.00491 0.46076 D19 2.59543 -0.00004 -0.00233 -0.00298 -0.00531 2.59012 D20 -1.60241 -0.00001 -0.00233 -0.00267 -0.00500 -1.60741 D21 2.78549 0.00003 0.00162 -0.00157 0.00005 2.78554 D22 -1.34883 0.00002 0.00187 -0.00165 0.00022 -1.34862 D23 0.71654 0.00001 0.00175 -0.00170 0.00005 0.71659 D24 -1.37725 -0.00001 0.00159 -0.00160 -0.00001 -1.37726 D25 0.77162 -0.00003 0.00183 -0.00168 0.00015 0.77177 D26 2.83699 -0.00003 0.00171 -0.00173 -0.00002 2.83698 D27 0.68451 0.00001 0.00188 -0.00169 0.00019 0.68469 D28 2.83337 -0.00000 0.00212 -0.00178 0.00035 2.83372 D29 -1.38443 -0.00001 0.00201 -0.00183 0.00018 -1.38425 D30 0.43515 0.00006 -0.00076 0.00241 0.00165 0.43680 D31 -1.74021 0.00003 -0.00042 0.00227 0.00185 -1.73837 D32 2.48378 0.00001 -0.00029 0.00221 0.00192 2.48570 D33 3.06464 0.00002 -0.00043 0.00013 -0.00030 3.06435 D34 -1.10817 0.00001 -0.00052 0.00030 -0.00022 -1.10838 D35 0.98107 0.00002 -0.00071 0.00035 -0.00036 0.98071 D36 0.91116 -0.00005 -0.00042 0.00004 -0.00038 0.91077 D37 3.02153 -0.00005 -0.00052 0.00021 -0.00030 3.02123 D38 -1.17242 -0.00004 -0.00070 0.00026 -0.00045 -1.17286 D39 -1.12838 0.00001 -0.00054 0.00019 -0.00036 -1.12873 D40 0.98200 -0.00000 -0.00064 0.00036 -0.00027 0.98172 D41 3.07124 0.00001 -0.00082 0.00040 -0.00042 3.07082 D42 -0.72842 -0.00003 0.00094 -0.00259 -0.00166 -0.73008 D43 1.41653 -0.00003 0.00098 -0.00251 -0.00153 1.41500 D44 -2.82082 -0.00004 0.00107 -0.00256 -0.00150 -2.82232 D45 3.09680 0.00002 -0.00102 -0.00001 -0.00103 3.09576 D46 1.04490 0.00001 -0.00115 0.00005 -0.00110 1.04380 D47 -1.10240 0.00004 -0.00103 0.00037 -0.00066 -1.10306 D48 1.02361 -0.00002 -0.00070 -0.00040 -0.00110 1.02251 D49 -1.02828 -0.00003 -0.00083 -0.00033 -0.00117 -1.02945 D50 3.10760 -0.00000 -0.00072 -0.00001 -0.00073 3.10687 D51 -1.09928 -0.00001 -0.00069 -0.00022 -0.00091 -1.10019 D52 3.13201 -0.00002 -0.00083 -0.00016 -0.00098 3.13103 D53 0.98471 0.00001 -0.00071 0.00017 -0.00054 0.98417 D54 -3.05807 -0.00001 0.00333 0.00005 0.00337 -3.05470 D55 -0.94079 -0.00001 0.00311 0.00024 0.00335 -0.93744 D56 1.15813 -0.00001 0.00328 0.00002 0.00330 1.16144 D57 3.09292 -0.00005 -0.00396 -0.00359 -0.00756 3.08537 D58 -1.11231 -0.00007 -0.00367 -0.00379 -0.00746 -1.11977 D59 0.98964 -0.00007 -0.00372 -0.00397 -0.00769 0.98195 D60 3.11050 0.00022 0.00234 0.00524 0.00759 3.11809 D61 0.87601 0.00014 0.00172 0.00502 0.00671 0.88272 D62 -0.96668 0.00025 0.00219 0.00492 0.00712 -0.95956 D63 3.04375 0.00004 0.04385 0.00768 0.05151 3.09525 D64 0.86029 -0.00001 0.04453 0.00775 0.05229 0.91257 D65 -1.33372 0.00006 0.04499 0.00773 0.05274 -1.28098 D66 -1.78706 -0.00007 0.00323 -0.00233 0.00091 -1.78615 D67 0.41650 0.00001 0.00323 -0.00225 0.00097 0.41748 D68 2.65822 0.00002 0.00420 -0.00159 0.00261 2.66084 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.063263 0.001800 NO RMS Displacement 0.008183 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530436 0.000000 3 C 2.524411 1.547397 0.000000 4 C 3.881325 2.592699 1.546917 0.000000 5 C 4.936025 3.903162 2.531776 1.538378 0.000000 6 C 6.288260 5.101346 3.888678 2.526041 1.522566 7 O 1.359545 2.393943 3.571329 4.920838 6.086448 8 O 1.205987 2.431598 2.974661 4.295019 5.060376 9 O 2.458566 1.420925 2.402149 3.167348 4.602814 10 O 3.128744 2.415982 1.426887 2.424699 3.106147 11 O 4.632791 3.182140 2.445931 1.417366 2.432225 12 O 4.837983 4.133007 2.897363 2.379856 1.420483 13 O 7.273339 6.252668 4.906120 3.762989 2.375448 14 P 8.823091 7.736863 6.440948 5.186447 3.917495 15 O 9.756424 8.808971 7.435096 6.338099 4.922429 16 O 8.973895 7.816623 6.737472 5.338545 4.351136 17 O 9.308448 8.082881 6.817828 5.499717 4.455417 18 H 2.115152 1.100551 2.173022 2.690902 4.028061 19 H 2.557863 2.154561 1.092694 2.156828 2.591874 20 H 3.998264 2.707494 2.177599 1.096847 2.144322 21 H 5.156945 4.240902 2.722827 2.162180 1.102603 22 H 6.427268 5.208813 4.229634 2.779235 2.168421 23 H 6.675633 5.371453 4.209812 2.815366 2.174875 24 H 1.890167 3.229589 4.290489 5.703883 6.760709 25 H 2.423195 1.954619 3.189625 4.100773 5.520907 26 H 3.058030 2.285950 1.922490 2.872449 3.847898 27 H 4.600239 3.278427 2.424482 1.912384 2.722241 28 H 5.732124 5.086062 3.790388 3.222598 1.939240 29 H 9.926853 8.752491 7.696591 6.277907 5.314798 30 H 9.822855 8.649469 7.309985 6.099968 4.978092 6 7 8 9 10 6 C 0.000000 7 O 7.407919 0.000000 8 O 6.465786 2.258544 0.000000 9 O 5.632269 2.596385 3.596256 0.000000 10 O 4.413634 3.803877 3.698210 2.618125 0.000000 11 O 2.859034 5.397004 5.305952 3.112675 2.719167 12 O 2.420466 6.133267 4.628799 5.175400 3.760269 13 O 1.455796 8.455399 7.271953 6.894315 5.315275 14 P 2.678403 9.993642 8.838434 8.295429 6.813955 15 O 3.936716 10.966223 9.636241 9.462398 7.745518 16 O 2.962704 10.160260 9.009724 8.398137 7.371126 17 O 3.127383 10.350950 9.514302 8.372897 6.963762 18 H 5.044360 3.014056 2.768081 2.084281 3.340979 19 H 4.071405 3.794697 2.529226 3.306430 2.055643 20 H 2.777106 5.082031 4.354926 3.416594 3.351126 21 H 2.143875 6.213306 5.298735 4.802890 2.772279 22 H 1.094127 7.573744 6.587653 5.800201 5.017295 23 H 1.091561 7.668201 7.019455 5.630978 4.485705 24 H 8.138550 0.975954 2.305976 3.568905 4.505909 25 H 6.588169 2.057684 3.628152 0.970825 3.327359 26 H 5.030434 3.419131 3.895533 1.963621 0.977640 27 H 3.348376 5.247122 5.317678 3.033717 2.154752 28 H 2.516857 7.028621 5.436837 6.103845 4.485924 29 H 3.900953 11.106927 9.964745 9.300817 8.314216 30 H 3.812732 10.842830 10.011906 8.913114 7.301360 11 12 13 14 15 11 O 0.000000 12 O 3.633900 0.000000 13 O 4.214414 2.763565 0.000000 14 P 5.416060 4.289434 1.597096 0.000000 15 O 6.696799 5.033833 2.575186 1.474568 0.000000 16 O 5.578717 4.604623 2.477557 1.613249 2.653748 17 O 5.304682 5.245281 2.577620 1.625911 2.602443 18 H 3.374136 4.117435 6.246168 7.657798 8.778087 19 H 3.347609 2.419065 4.840576 6.426028 7.258137 20 H 2.031968 2.568364 4.057260 5.370386 6.570847 21 H 2.739875 2.083974 2.620689 4.130112 4.976422 22 H 3.183805 2.689122 2.081768 2.961873 4.272847 23 H 2.581058 3.371881 2.095532 2.923922 4.273517 24 H 6.287280 6.656250 9.103907 10.667370 11.565995 25 H 4.075176 5.993029 7.837423 9.254067 10.406904 26 H 2.817327 4.585619 6.064377 7.510669 8.527471 27 H 0.974579 3.965291 4.538867 5.779408 6.967601 28 H 4.343326 0.971439 2.307433 3.742194 4.268946 29 H 6.441897 5.561032 3.358888 2.167958 2.865273 30 H 5.885930 5.763694 3.085826 2.152650 2.625259 16 17 18 19 20 16 O 0.000000 17 O 2.508416 0.000000 18 H 7.515171 8.090043 0.000000 19 H 6.773146 7.033794 2.620091 0.000000 20 H 5.198147 5.811248 2.344566 2.618920 0.000000 21 H 4.912904 4.493989 4.620822 2.776756 3.052776 22 H 2.625482 3.553447 4.917692 4.406147 2.582555 23 H 3.289699 2.758229 5.400170 4.619166 3.209189 24 H 10.860391 11.107968 3.773626 4.312581 5.850963 25 H 9.337401 9.343296 2.540111 3.953709 4.276830 26 H 7.982223 7.527011 3.280219 2.758700 3.681252 27 H 6.174416 5.568481 3.760741 3.357324 2.795207 28 H 4.222916 4.882444 5.087127 3.261869 3.439103 29 H 0.971223 2.792724 8.421629 7.743600 6.108818 30 H 3.325716 0.971885 8.752554 7.494611 6.530264 21 22 23 24 25 21 H 0.000000 22 H 3.064400 0.000000 23 H 2.472229 1.790853 0.000000 24 H 6.858784 8.308675 8.467467 0.000000 25 H 5.700068 6.727889 6.601561 3.010902 0.000000 26 H 3.601558 5.556501 4.967649 4.215950 2.598101 27 H 2.635406 3.902529 2.982500 6.121330 3.960822 28 H 2.354213 2.866152 3.519472 7.510406 6.930961 29 H 5.843107 3.545539 4.111819 11.814452 10.239581 30 H 4.817687 4.388226 3.421068 11.579132 9.877918 26 27 28 29 30 26 H 0.000000 27 H 2.203069 0.000000 28 H 5.364370 4.629074 0.000000 29 H 8.907703 7.039896 5.140651 0.000000 30 H 7.888888 6.011480 5.324330 3.517183 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.554079 -0.787719 0.184121 2 6 0 -3.456679 0.208431 0.565741 3 6 0 -2.190068 -0.038659 -0.288122 4 6 0 -0.883281 0.458909 0.373458 5 6 0 0.332877 -0.246623 -0.250874 6 6 0 1.637231 0.305236 0.307981 7 8 0 -5.748466 -0.169205 -0.013974 8 8 0 -4.407065 -1.982223 0.106968 9 8 0 -3.852893 1.560473 0.381287 10 8 0 -2.356026 0.613139 -1.546543 11 8 0 -0.757593 1.866236 0.261391 12 8 0 0.207923 -1.630351 0.044854 13 8 0 2.696045 -0.480797 -0.308789 14 15 0 4.245073 -0.184558 -0.056856 15 8 0 5.151789 -1.117100 -0.751537 16 8 0 4.289872 -0.126860 1.554738 17 8 0 4.477247 1.377489 -0.443756 18 1 0 -3.223765 0.008917 1.622698 19 1 0 -2.100538 -1.113836 -0.461208 20 1 0 -0.895538 0.219478 1.443783 21 1 0 0.320921 -0.077499 -1.340364 22 1 0 1.685974 0.167205 1.392271 23 1 0 1.765294 1.360297 0.059081 24 1 0 -6.399205 -0.867266 -0.218265 25 1 0 -4.819658 1.605276 0.457826 26 1 0 -2.992529 1.333685 -1.369184 27 1 0 -1.044529 2.067609 -0.647961 28 1 0 1.015376 -2.061555 -0.280377 29 1 0 5.193846 0.008999 1.882836 30 1 0 4.895573 1.433205 -1.319233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236984 0.1384456 0.1321712 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7052769946 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10007046 A.U. after 10 cycles Convg = 0.4654D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000411022 RMS 0.000083509 Step number 44 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-01 RLast= 9.31D-02 DXMaxT set to 8.59D-01 Eigenvalues --- 0.00012 0.00085 0.00151 0.00161 0.00294 Eigenvalues --- 0.00385 0.00443 0.00675 0.00966 0.01261 Eigenvalues --- 0.01538 0.01627 0.02876 0.03887 0.03964 Eigenvalues --- 0.04452 0.04585 0.04616 0.04964 0.05067 Eigenvalues --- 0.05274 0.05601 0.05781 0.06056 0.06513 Eigenvalues --- 0.07263 0.07365 0.07744 0.08491 0.11191 Eigenvalues --- 0.11612 0.13554 0.13994 0.14296 0.15214 Eigenvalues --- 0.15946 0.16054 0.16286 0.16612 0.16819 Eigenvalues --- 0.17234 0.18249 0.18567 0.19283 0.19780 Eigenvalues --- 0.20366 0.20607 0.21457 0.21765 0.22486 Eigenvalues --- 0.23264 0.23590 0.24755 0.25838 0.27427 Eigenvalues --- 0.28039 0.28504 0.31391 0.34080 0.34233 Eigenvalues --- 0.34265 0.34393 0.34430 0.34592 0.36080 Eigenvalues --- 0.38445 0.40354 0.42095 0.42556 0.43397 Eigenvalues --- 0.48417 0.51312 0.51391 0.51886 0.52161 Eigenvalues --- 0.55756 0.71624 0.72856 0.77390 0.78045 Eigenvalues --- 0.93446 0.96503 0.99525 1.026311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.73880 -0.60594 -0.35137 -0.06674 0.21499 DIIS coeff's: 0.08104 -0.21571 0.14126 -0.15878 -0.04623 DIIS coeff's: 0.26869 Cosine: 0.579 > 0.500 Length: 2.679 GDIIS step was calculated using 11 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01568097 RMS(Int)= 0.00056633 Iteration 2 RMS(Cart)= 0.00055661 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89211 -0.00014 -0.00032 0.00008 -0.00024 2.89187 R2 2.56917 0.00005 0.00030 -0.00023 0.00007 2.56924 R3 2.27899 0.00002 -0.00013 0.00010 -0.00003 2.27896 R4 2.92416 -0.00010 0.00050 -0.00063 -0.00014 2.92402 R5 2.68516 -0.00002 0.00011 -0.00005 0.00006 2.68522 R6 2.07974 0.00003 -0.00014 0.00010 -0.00004 2.07970 R7 2.92325 -0.00000 0.00010 0.00004 0.00014 2.92339 R8 2.69643 0.00015 -0.00081 0.00048 -0.00033 2.69610 R9 2.06489 -0.00002 -0.00002 -0.00005 -0.00007 2.06482 R10 2.90711 0.00003 -0.00013 0.00005 -0.00009 2.90703 R11 2.67843 -0.00006 0.00011 -0.00022 -0.00011 2.67832 R12 2.07274 0.00000 -0.00004 0.00001 -0.00003 2.07271 R13 2.87723 0.00002 0.00023 -0.00009 0.00015 2.87738 R14 2.68432 -0.00005 0.00049 -0.00027 0.00022 2.68454 R15 2.08362 0.00001 -0.00010 0.00010 0.00000 2.08362 R16 2.75106 -0.00020 -0.00154 0.00004 -0.00150 2.74955 R17 2.06760 -0.00001 0.00034 -0.00001 0.00033 2.06793 R18 2.06275 -0.00000 0.00001 -0.00001 0.00001 2.06276 R19 1.84428 -0.00019 -0.00028 0.00005 -0.00024 1.84405 R20 1.83459 -0.00002 0.00005 -0.00007 -0.00002 1.83457 R21 1.84747 0.00002 0.00022 -0.00006 0.00015 1.84762 R22 1.84169 -0.00009 -0.00023 -0.00002 -0.00025 1.84144 R23 1.83575 -0.00003 0.00002 -0.00008 -0.00006 1.83569 R24 3.01807 0.00024 0.00074 -0.00025 0.00049 3.01857 R25 2.78653 -0.00027 0.00016 -0.00012 0.00003 2.78656 R26 3.04860 0.00041 0.00164 0.00039 0.00203 3.05062 R27 3.07253 -0.00004 -0.00090 0.00006 -0.00084 3.07169 R28 1.83535 0.00001 -0.00003 -0.00002 -0.00004 1.83530 R29 1.83660 -0.00006 -0.00035 0.00011 -0.00023 1.83636 A1 1.94997 0.00001 0.00020 0.00003 0.00022 1.95020 A2 2.18125 -0.00004 -0.00029 0.00000 -0.00029 2.18096 A3 2.15123 0.00003 0.00011 -0.00006 0.00005 2.15128 A4 1.92347 -0.00005 -0.00072 -0.00005 -0.00077 1.92269 A5 1.96820 0.00006 0.00015 0.00035 0.00050 1.96870 A6 1.84755 -0.00000 0.00043 -0.00010 0.00033 1.84788 A7 1.88447 -0.00003 0.00023 -0.00033 -0.00009 1.88437 A8 1.90474 0.00003 0.00050 -0.00015 0.00036 1.90509 A9 1.93497 -0.00002 -0.00059 0.00027 -0.00032 1.93465 A10 1.98682 0.00004 -0.00037 0.00047 0.00010 1.98692 A11 1.89496 -0.00009 -0.00046 -0.00015 -0.00061 1.89434 A12 1.88767 -0.00000 0.00025 -0.00038 -0.00014 1.88753 A13 1.90552 0.00008 0.00119 -0.00012 0.00107 1.90659 A14 1.89128 -0.00000 -0.00050 0.00031 -0.00019 1.89109 A15 1.89579 -0.00002 -0.00010 -0.00016 -0.00026 1.89553 A16 1.92489 -0.00003 0.00009 -0.00010 -0.00001 1.92489 A17 1.93957 0.00009 0.00046 0.00018 0.00064 1.94021 A18 1.91525 -0.00001 -0.00022 0.00030 0.00008 1.91533 A19 1.93176 -0.00005 -0.00000 -0.00039 -0.00039 1.93138 A20 1.88047 0.00003 0.00019 0.00010 0.00029 1.88076 A21 1.87014 -0.00004 -0.00055 -0.00009 -0.00064 1.86950 A22 1.94127 -0.00001 0.00009 -0.00005 0.00005 1.94132 A23 1.86787 0.00004 0.00009 0.00001 0.00010 1.86797 A24 1.89873 -0.00003 0.00005 -0.00013 -0.00007 1.89866 A25 1.93052 -0.00003 -0.00011 -0.00003 -0.00014 1.93038 A26 1.89270 0.00002 0.00022 -0.00001 0.00020 1.89291 A27 1.93283 0.00000 -0.00034 0.00020 -0.00014 1.93269 A28 1.84613 0.00003 0.00077 -0.00001 0.00075 1.84688 A29 1.93498 -0.00002 -0.00053 -0.00015 -0.00068 1.93430 A30 1.94674 -0.00001 -0.00028 0.00002 -0.00026 1.94648 A31 1.89583 -0.00000 0.00038 -0.00018 0.00020 1.89603 A32 1.91766 0.00001 0.00030 0.00025 0.00055 1.91820 A33 1.92057 -0.00000 -0.00055 0.00006 -0.00049 1.92008 A34 1.86593 -0.00002 0.00025 -0.00019 0.00006 1.86599 A35 1.88741 0.00001 -0.00009 -0.00009 -0.00018 1.88723 A36 1.82595 -0.00006 -0.00058 0.00002 -0.00057 1.82539 A37 1.82640 -0.00005 0.00086 -0.00058 0.00028 1.82668 A38 1.86458 0.00000 -0.00032 0.00004 -0.00028 1.86430 A39 2.13938 -0.00008 -0.00132 0.00029 -0.00103 2.13835 A40 1.98753 -0.00009 -0.00087 0.00023 -0.00068 1.98685 A41 1.76313 0.00016 0.00621 0.00050 0.00668 1.76981 A42 1.85372 0.00012 -0.00344 -0.00002 -0.00345 1.85027 A43 2.06709 0.00014 -0.00463 -0.00012 -0.00474 2.06235 A44 1.99069 0.00007 0.00375 -0.00011 0.00364 1.99433 A45 1.77153 -0.00040 -0.00085 -0.00048 -0.00136 1.77017 A46 1.94800 0.00016 -0.00570 0.00005 -0.00565 1.94235 A47 1.90805 -0.00011 -0.00112 0.00037 -0.00074 1.90730 D1 -2.30407 0.00002 0.00440 -0.00031 0.00409 -2.29998 D2 -0.19685 -0.00001 0.00430 -0.00054 0.00376 -0.19309 D3 1.92172 0.00001 0.00394 -0.00006 0.00388 1.92560 D4 0.87780 0.00003 0.00394 0.00041 0.00435 0.88215 D5 2.98502 0.00001 0.00384 0.00019 0.00403 2.98905 D6 -1.17960 0.00003 0.00347 0.00067 0.00414 -1.17545 D7 -3.10462 0.00002 -0.00420 0.00158 -0.00262 -3.10725 D8 -0.00250 0.00001 -0.00376 0.00087 -0.00289 -0.00539 D9 -2.71692 0.00001 -0.00022 -0.00372 -0.00394 -2.72086 D10 1.44002 -0.00004 -0.00117 -0.00377 -0.00494 1.43509 D11 -0.61405 0.00003 -0.00093 -0.00329 -0.00422 -0.61826 D12 1.40956 -0.00002 -0.00011 -0.00390 -0.00401 1.40555 D13 -0.71668 -0.00008 -0.00105 -0.00396 -0.00501 -0.72169 D14 -2.77075 -0.00000 -0.00081 -0.00348 -0.00429 -2.77504 D15 -0.69512 0.00000 0.00018 -0.00395 -0.00377 -0.69890 D16 -2.82136 -0.00006 -0.00077 -0.00400 -0.00477 -2.82613 D17 1.40775 0.00002 -0.00052 -0.00352 -0.00405 1.40370 D18 0.46076 0.00002 -0.00928 0.00308 -0.00619 0.45457 D19 2.59012 -0.00002 -0.00992 0.00301 -0.00691 2.58321 D20 -1.60741 -0.00001 -0.00951 0.00278 -0.00672 -1.61413 D21 2.78554 0.00003 0.00446 -0.00535 -0.00089 2.78465 D22 -1.34862 0.00001 0.00485 -0.00579 -0.00095 -1.34956 D23 0.71659 0.00001 0.00431 -0.00560 -0.00129 0.71530 D24 -1.37726 -0.00000 0.00448 -0.00531 -0.00083 -1.37809 D25 0.77177 -0.00003 0.00487 -0.00575 -0.00088 0.77089 D26 2.83698 -0.00002 0.00433 -0.00556 -0.00123 2.83575 D27 0.68469 0.00002 0.00475 -0.00539 -0.00064 0.68405 D28 2.83372 -0.00001 0.00513 -0.00583 -0.00070 2.83302 D29 -1.38425 -0.00000 0.00460 -0.00564 -0.00104 -1.38530 D30 0.43680 0.00006 0.00524 0.00304 0.00827 0.44507 D31 -1.73837 0.00003 0.00522 0.00263 0.00785 -1.73052 D32 2.48570 -0.00000 0.00521 0.00241 0.00762 2.49332 D33 3.06435 0.00002 0.00066 -0.00145 -0.00079 3.06356 D34 -1.10838 0.00001 0.00063 -0.00151 -0.00087 -1.10926 D35 0.98071 0.00002 0.00031 -0.00133 -0.00102 0.97969 D36 0.91077 -0.00004 0.00001 -0.00134 -0.00133 0.90944 D37 3.02123 -0.00005 -0.00002 -0.00140 -0.00142 3.01981 D38 -1.17286 -0.00004 -0.00035 -0.00122 -0.00156 -1.17443 D39 -1.12873 0.00002 0.00056 -0.00108 -0.00052 -1.12925 D40 0.98172 0.00000 0.00054 -0.00114 -0.00060 0.98112 D41 3.07082 0.00001 0.00021 -0.00096 -0.00075 3.07007 D42 -0.73008 -0.00001 -0.00561 0.00100 -0.00461 -0.73469 D43 1.41500 -0.00003 -0.00516 0.00073 -0.00444 1.41056 D44 -2.82232 -0.00004 -0.00527 0.00059 -0.00467 -2.82700 D45 3.09576 0.00001 -0.00095 -0.00003 -0.00098 3.09479 D46 1.04380 0.00001 -0.00156 0.00027 -0.00130 1.04250 D47 -1.10306 0.00003 -0.00027 0.00027 0.00000 -1.10306 D48 1.02251 -0.00002 -0.00105 0.00000 -0.00104 1.02147 D49 -1.02945 -0.00002 -0.00166 0.00030 -0.00136 -1.03081 D50 3.10687 0.00000 -0.00037 0.00031 -0.00006 3.10681 D51 -1.10019 -0.00002 -0.00069 -0.00022 -0.00091 -1.10110 D52 3.13103 -0.00002 -0.00131 0.00008 -0.00123 3.12980 D53 0.98417 0.00000 -0.00001 0.00008 0.00007 0.98423 D54 -3.05470 -0.00004 -0.00108 -0.00182 -0.00290 -3.05760 D55 -0.93744 -0.00003 -0.00098 -0.00188 -0.00286 -0.94030 D56 1.16144 -0.00002 -0.00101 -0.00179 -0.00279 1.15864 D57 3.08537 -0.00005 -0.00099 -0.00186 -0.00285 3.08252 D58 -1.11977 -0.00006 -0.00100 -0.00213 -0.00313 -1.12290 D59 0.98195 -0.00006 -0.00126 -0.00202 -0.00328 0.97867 D60 3.11809 0.00021 0.01006 0.00273 0.01277 3.13086 D61 0.88272 -0.00002 0.01185 0.00238 0.01429 0.89701 D62 -0.95956 0.00032 0.01169 0.00273 0.01437 -0.94518 D63 3.09525 -0.00002 -0.09821 0.00380 -0.09434 3.00092 D64 0.91257 -0.00010 -0.09898 0.00318 -0.09584 0.81673 D65 -1.28098 0.00004 -0.10023 0.00379 -0.09647 -1.37745 D66 -1.78615 -0.00004 -0.03120 -0.00032 -0.03152 -1.81767 D67 0.41748 -0.00002 -0.03245 -0.00011 -0.03254 0.38493 D68 2.66084 -0.00010 -0.03657 -0.00068 -0.03726 2.62358 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.108854 0.001800 NO RMS Displacement 0.015594 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530311 0.000000 3 C 2.523568 1.547325 0.000000 4 C 3.881646 2.592786 1.546991 0.000000 5 C 4.936059 3.902994 2.531795 1.538333 0.000000 6 C 6.288941 5.101478 3.888779 2.526109 1.522643 7 O 1.359582 2.394047 3.569236 4.919704 6.084905 8 O 1.205973 2.431294 2.974931 4.296780 5.062061 9 O 2.458896 1.420957 2.402033 3.164972 4.601230 10 O 3.124155 2.415253 1.426713 2.425542 3.107589 11 O 4.633028 3.183369 2.446479 1.417306 2.431813 12 O 4.839493 4.132917 2.898057 2.379999 1.420597 13 O 7.273768 6.252448 4.906279 3.762748 2.375559 14 P 8.823732 7.736328 6.440659 5.185595 3.917393 15 O 9.758544 8.809428 7.434874 6.337535 4.922168 16 O 8.989619 7.831968 6.752411 5.354340 4.364961 17 O 9.296044 8.068814 6.805798 5.485504 4.445447 18 H 2.115281 1.100530 2.173206 2.692668 4.028506 19 H 2.558043 2.154366 1.092656 2.156723 2.591479 20 H 4.000014 2.707256 2.177710 1.096831 2.144487 21 H 5.155194 4.240420 2.722288 2.162087 1.102605 22 H 6.428202 5.207940 4.229033 2.778220 2.168133 23 H 6.675340 5.371453 4.209440 2.815240 2.174763 24 H 1.890148 3.229574 4.287864 5.702757 6.758898 25 H 2.422119 1.954517 3.187880 4.098822 5.518901 26 H 3.057307 2.286592 1.921998 2.869226 3.845680 27 H 4.602919 3.283370 2.427160 1.912437 2.719758 28 H 5.732567 5.085429 3.790080 3.222660 1.939126 29 H 9.946662 8.780686 7.720265 6.309457 5.332385 30 H 9.830602 8.654479 7.318114 6.103538 4.986835 6 7 8 9 10 6 C 0.000000 7 O 7.406867 0.000000 8 O 6.468376 2.258597 0.000000 9 O 5.629749 2.596752 3.596637 0.000000 10 O 4.414879 3.796595 3.694893 2.619452 0.000000 11 O 2.857933 5.395330 5.307398 3.111020 2.720739 12 O 2.420503 6.133886 4.632109 5.174292 3.762226 13 O 1.454999 8.454145 7.274349 6.892249 5.317266 14 P 2.677191 9.992162 8.841737 8.291839 6.814739 15 O 3.935402 10.965486 9.642059 9.458846 7.743887 16 O 2.978168 10.175376 9.026000 8.411396 7.387461 17 O 3.114221 10.335583 9.505668 8.354966 6.954886 18 H 5.046015 3.015967 2.766578 2.084068 3.341163 19 H 4.071301 3.794052 2.530541 3.306900 2.055279 20 H 2.777659 5.082869 4.358256 3.412446 3.351572 21 H 2.144093 6.209580 5.298290 4.802399 2.773614 22 H 1.094301 7.573249 6.590883 5.795496 5.017608 23 H 1.091565 7.665740 7.020979 5.628186 4.486332 24 H 8.137564 0.975828 2.306085 3.569125 4.496820 25 H 6.586082 2.056460 3.627024 0.970812 3.323709 26 H 5.026789 3.415824 3.896283 1.965467 0.977721 27 H 3.343921 5.247861 5.320905 3.038204 2.158659 28 H 2.517829 7.028009 5.439030 6.102337 4.486471 29 H 3.930409 11.131469 9.974986 9.338412 8.343853 30 H 3.814084 10.847483 10.023878 8.913888 7.313994 11 12 13 14 15 11 O 0.000000 12 O 3.633690 0.000000 13 O 4.213283 2.763398 0.000000 14 P 5.413004 4.290519 1.597357 0.000000 15 O 6.692103 5.037963 2.574855 1.474586 0.000000 16 O 5.594821 4.614501 2.485396 1.614321 2.650955 17 O 5.286972 5.237998 2.574134 1.625467 2.605135 18 H 3.378293 4.116197 6.246423 7.658440 8.780711 19 H 3.347772 2.419682 4.840507 6.426236 7.259428 20 H 2.031438 2.568472 4.056966 5.370069 6.572967 21 H 2.740082 2.083975 2.621730 4.130273 4.973557 22 H 3.181098 2.689187 2.081352 2.961948 4.276130 23 H 2.579733 3.371839 2.095231 2.921548 4.268309 24 H 6.285263 6.657143 9.102572 10.666189 11.565780 25 H 4.073704 5.991936 7.835237 9.250731 10.403370 26 H 2.812956 4.585573 6.062044 7.506316 8.521158 27 H 0.974447 3.964202 4.534474 5.772330 6.957245 28 H 4.342951 0.971406 2.308326 3.745209 4.275043 29 H 6.491083 5.555104 3.359687 2.165109 2.826535 30 H 5.884204 5.774797 3.095916 2.151647 2.622483 16 17 18 19 20 16 O 0.000000 17 O 2.507508 0.000000 18 H 7.531498 8.076619 0.000000 19 H 6.786150 7.023818 2.618514 0.000000 20 H 5.214035 5.795703 2.346057 2.619283 0.000000 21 H 4.926178 4.487906 4.620948 2.775320 3.052827 22 H 2.642528 3.538268 4.918363 4.405916 2.581955 23 H 3.306988 2.741970 5.402631 4.618528 3.209651 24 H 10.875583 11.093141 3.775717 4.311464 5.852689 25 H 9.351992 9.325201 2.542284 3.952699 4.275029 26 H 7.994396 7.510904 3.281095 2.759807 3.677905 27 H 6.186635 5.548361 3.767812 3.358788 2.795362 28 H 4.231911 4.879576 5.085910 3.261106 3.440007 29 H 0.971200 2.835882 8.450457 7.753514 6.139601 30 H 3.316960 0.971762 8.756362 7.505539 6.530262 21 22 23 24 25 21 H 0.000000 22 H 3.064383 0.000000 23 H 2.472285 1.790694 0.000000 24 H 6.853904 8.309038 8.464727 0.000000 25 H 5.697630 6.724836 6.598871 3.009612 0.000000 26 H 3.599755 5.551673 4.962568 4.211600 2.595495 27 H 2.632905 3.897546 2.976747 6.120910 3.963584 28 H 2.352928 2.868499 3.520017 7.509836 6.929161 29 H 5.860528 3.577633 4.162865 11.834209 10.278019 30 H 4.832623 4.383828 3.418180 11.584644 9.878152 26 27 28 29 30 26 H 0.000000 27 H 2.202189 0.000000 28 H 5.363092 4.626561 0.000000 29 H 8.939944 7.083877 5.123458 0.000000 30 H 7.893616 6.008756 5.338800 3.534311 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555244 -0.786546 0.182572 2 6 0 -3.456682 0.206502 0.568406 3 6 0 -2.190714 -0.039953 -0.286463 4 6 0 -0.883405 0.457659 0.374223 5 6 0 0.332235 -0.248326 -0.250496 6 6 0 1.637135 0.304257 0.306578 7 8 0 -5.747683 -0.165201 -0.018631 8 8 0 -4.410632 -1.981308 0.105097 9 8 0 -3.850152 1.560039 0.388854 10 8 0 -2.359104 0.611357 -1.544616 11 8 0 -0.756700 1.864815 0.261918 12 8 0 0.207911 -1.631891 0.046802 13 8 0 2.695544 -0.482185 -0.308486 14 15 0 4.244384 -0.181308 -0.059254 15 8 0 5.151958 -1.104529 -0.765210 16 8 0 4.305501 -0.137296 1.553309 17 8 0 4.462506 1.385599 -0.432575 18 1 0 -3.224351 0.002999 1.624708 19 1 0 -2.101030 -1.115057 -0.459690 20 1 0 -0.895208 0.219054 1.444722 21 1 0 0.319050 -0.080469 -1.340168 22 1 0 1.685693 0.168170 1.391298 23 1 0 1.764608 1.359078 0.056348 24 1 0 -6.398773 -0.861287 -0.227884 25 1 0 -4.817336 1.605386 0.459391 26 1 0 -2.990224 1.335991 -1.364254 27 1 0 -1.039735 2.066050 -0.648545 28 1 0 1.014039 -2.063377 -0.281236 29 1 0 5.222083 -0.085046 1.870134 30 1 0 4.902259 1.451375 -1.296643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241971 0.1384247 0.1321586 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.6557176401 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10005898 A.U. after 11 cycles Convg = 0.5456D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001122717 RMS 0.000164930 Step number 45 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.33D-01 RLast= 1.80D-01 DXMaxT set to 4.29D-01 Eigenvalues --- 0.00009 0.00073 0.00152 0.00206 0.00317 Eigenvalues --- 0.00402 0.00448 0.00567 0.00939 0.01258 Eigenvalues --- 0.01418 0.01747 0.03063 0.03885 0.03944 Eigenvalues --- 0.04462 0.04548 0.04650 0.04966 0.05077 Eigenvalues --- 0.05479 0.05609 0.05786 0.06056 0.06588 Eigenvalues --- 0.07306 0.07366 0.07851 0.08498 0.09983 Eigenvalues --- 0.11622 0.13612 0.14267 0.14739 0.15746 Eigenvalues --- 0.16045 0.16184 0.16480 0.16491 0.16833 Eigenvalues --- 0.17231 0.17398 0.18596 0.19401 0.19710 Eigenvalues --- 0.20269 0.20585 0.21358 0.21558 0.22615 Eigenvalues --- 0.23410 0.23543 0.25366 0.27405 0.28289 Eigenvalues --- 0.29272 0.30053 0.32488 0.34096 0.34235 Eigenvalues --- 0.34263 0.34395 0.34434 0.34679 0.36214 Eigenvalues --- 0.38694 0.40633 0.42067 0.42892 0.43694 Eigenvalues --- 0.48717 0.51308 0.51397 0.51726 0.52246 Eigenvalues --- 0.54649 0.71095 0.72986 0.77398 0.77988 Eigenvalues --- 0.93285 0.96700 0.98825 1.020391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01355846 RMS(Int)= 0.00026788 Iteration 2 RMS(Cart)= 0.00026317 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89187 -0.00012 0.00000 0.00052 0.00052 2.89239 R2 2.56924 0.00002 0.00000 0.00007 0.00007 2.56931 R3 2.27896 0.00004 0.00000 -0.00001 -0.00001 2.27895 R4 2.92402 -0.00007 0.00000 -0.00090 -0.00090 2.92312 R5 2.68522 -0.00001 0.00000 -0.00024 -0.00024 2.68498 R6 2.07970 0.00003 0.00000 0.00009 0.00009 2.07979 R7 2.92339 -0.00005 0.00000 0.00073 0.00073 2.92412 R8 2.69610 0.00017 0.00000 0.00018 0.00018 2.69627 R9 2.06482 0.00000 0.00000 -0.00009 -0.00009 2.06474 R10 2.90703 0.00006 0.00000 0.00000 0.00000 2.90703 R11 2.67832 0.00004 0.00000 -0.00043 -0.00043 2.67789 R12 2.07271 -0.00000 0.00000 -0.00001 -0.00001 2.07270 R13 2.87738 0.00001 0.00000 -0.00018 -0.00018 2.87720 R14 2.68454 -0.00007 0.00000 0.00029 0.00029 2.68482 R15 2.08362 0.00002 0.00000 0.00002 0.00002 2.08364 R16 2.74955 0.00023 0.00000 0.00002 0.00002 2.74957 R17 2.06793 -0.00000 0.00000 0.00003 0.00003 2.06796 R18 2.06276 -0.00002 0.00000 0.00003 0.00003 2.06279 R19 1.84405 -0.00007 0.00000 0.00004 0.00004 1.84409 R20 1.83457 0.00000 0.00000 -0.00005 -0.00005 1.83452 R21 1.84762 -0.00003 0.00000 -0.00001 -0.00001 1.84762 R22 1.84144 -0.00000 0.00000 -0.00005 -0.00005 1.84138 R23 1.83569 -0.00001 0.00000 0.00005 0.00005 1.83574 R24 3.01857 -0.00010 0.00000 -0.00046 -0.00046 3.01811 R25 2.78656 -0.00009 0.00000 -0.00005 -0.00005 2.78651 R26 3.05062 -0.00009 0.00000 -0.00060 -0.00060 3.05003 R27 3.07169 0.00010 0.00000 0.00130 0.00130 3.07299 R28 1.83530 0.00001 0.00000 -0.00002 -0.00002 1.83529 R29 1.83636 0.00005 0.00000 0.00012 0.00012 1.83648 A1 1.95020 -0.00001 0.00000 -0.00024 -0.00024 1.94995 A2 2.18096 -0.00001 0.00000 0.00005 0.00005 2.18101 A3 2.15128 0.00002 0.00000 0.00014 0.00014 2.15142 A4 1.92269 0.00001 0.00000 -0.00009 -0.00009 1.92261 A5 1.96870 -0.00000 0.00000 -0.00017 -0.00017 1.96853 A6 1.84788 -0.00001 0.00000 0.00006 0.00006 1.84794 A7 1.88437 0.00000 0.00000 -0.00072 -0.00072 1.88365 A8 1.90509 -0.00001 0.00000 0.00057 0.00057 1.90566 A9 1.93465 0.00001 0.00000 0.00041 0.00041 1.93506 A10 1.98692 0.00005 0.00000 0.00024 0.00024 1.98716 A11 1.89434 -0.00003 0.00000 -0.00014 -0.00014 1.89420 A12 1.88753 -0.00000 0.00000 -0.00065 -0.00065 1.88688 A13 1.90659 -0.00001 0.00000 0.00054 0.00054 1.90713 A14 1.89109 0.00001 0.00000 0.00007 0.00007 1.89115 A15 1.89553 -0.00001 0.00000 -0.00008 -0.00008 1.89545 A16 1.92489 -0.00004 0.00000 0.00014 0.00014 1.92503 A17 1.94021 0.00002 0.00000 0.00014 0.00014 1.94034 A18 1.91533 0.00001 0.00000 0.00029 0.00029 1.91562 A19 1.93138 0.00002 0.00000 -0.00031 -0.00031 1.93106 A20 1.88076 0.00000 0.00000 -0.00001 -0.00001 1.88075 A21 1.86950 -0.00001 0.00000 -0.00025 -0.00025 1.86925 A22 1.94132 0.00001 0.00000 -0.00007 -0.00007 1.94124 A23 1.86797 0.00001 0.00000 0.00008 0.00008 1.86805 A24 1.89866 -0.00002 0.00000 0.00022 0.00022 1.89888 A25 1.93038 -0.00000 0.00000 0.00003 0.00003 1.93041 A26 1.89291 -0.00000 0.00000 -0.00029 -0.00029 1.89262 A27 1.93269 0.00001 0.00000 0.00004 0.00004 1.93273 A28 1.84688 -0.00003 0.00000 0.00033 0.00033 1.84721 A29 1.93430 -0.00004 0.00000 -0.00010 -0.00010 1.93420 A30 1.94648 0.00004 0.00000 -0.00021 -0.00021 1.94627 A31 1.89603 0.00004 0.00000 -0.00018 -0.00018 1.89584 A32 1.91820 -0.00002 0.00000 0.00028 0.00028 1.91848 A33 1.92008 0.00001 0.00000 -0.00009 -0.00009 1.91999 A34 1.86599 -0.00002 0.00000 0.00003 0.00003 1.86602 A35 1.88723 0.00004 0.00000 -0.00017 -0.00017 1.88707 A36 1.82539 -0.00006 0.00000 0.00059 0.00059 1.82597 A37 1.82668 0.00002 0.00000 -0.00101 -0.00101 1.82568 A38 1.86430 0.00006 0.00000 0.00030 0.00030 1.86460 A39 2.13835 -0.00003 0.00000 0.00025 0.00025 2.13859 A40 1.98685 0.00066 0.00000 -0.00008 -0.00008 1.98677 A41 1.76981 -0.00112 0.00000 -0.00415 -0.00415 1.76566 A42 1.85027 -0.00010 0.00000 0.00335 0.00335 1.85363 A43 2.06235 0.00010 0.00000 0.00319 0.00319 2.06554 A44 1.99433 -0.00053 0.00000 -0.00213 -0.00213 1.99220 A45 1.77017 0.00095 0.00000 -0.00018 -0.00018 1.76999 A46 1.94235 0.00029 0.00000 0.00108 0.00108 1.94343 A47 1.90730 0.00003 0.00000 -0.00108 -0.00108 1.90623 D1 -2.29998 0.00002 0.00000 -0.00607 -0.00607 -2.30605 D2 -0.19309 0.00002 0.00000 -0.00717 -0.00717 -0.20026 D3 1.92560 0.00003 0.00000 -0.00673 -0.00673 1.91887 D4 0.88215 -0.00000 0.00000 -0.00487 -0.00487 0.87729 D5 2.98905 0.00000 0.00000 -0.00597 -0.00597 2.98308 D6 -1.17545 0.00001 0.00000 -0.00553 -0.00553 -1.18098 D7 -3.10725 0.00005 0.00000 -0.00084 -0.00084 -3.10808 D8 -0.00539 0.00007 0.00000 -0.00201 -0.00201 -0.00740 D9 -2.72086 -0.00001 0.00000 -0.00456 -0.00456 -2.72542 D10 1.43509 -0.00002 0.00000 -0.00531 -0.00531 1.42978 D11 -0.61826 0.00002 0.00000 -0.00478 -0.00478 -0.62304 D12 1.40555 -0.00002 0.00000 -0.00381 -0.00381 1.40174 D13 -0.72169 -0.00002 0.00000 -0.00456 -0.00456 -0.72625 D14 -2.77504 0.00002 0.00000 -0.00404 -0.00404 -2.77907 D15 -0.69890 -0.00002 0.00000 -0.00421 -0.00421 -0.70310 D16 -2.82613 -0.00003 0.00000 -0.00496 -0.00496 -2.83109 D17 1.40370 0.00001 0.00000 -0.00443 -0.00443 1.39927 D18 0.45457 0.00002 0.00000 0.00612 0.00612 0.46069 D19 2.58321 0.00002 0.00000 0.00540 0.00540 2.58861 D20 -1.61413 0.00002 0.00000 0.00588 0.00588 -1.60825 D21 2.78465 0.00000 0.00000 -0.00939 -0.00939 2.77526 D22 -1.34956 0.00001 0.00000 -0.00959 -0.00959 -1.35916 D23 0.71530 0.00002 0.00000 -0.00964 -0.00964 0.70566 D24 -1.37809 -0.00001 0.00000 -0.00901 -0.00901 -1.38710 D25 0.77089 0.00000 0.00000 -0.00922 -0.00922 0.76167 D26 2.83575 0.00001 0.00000 -0.00926 -0.00926 2.82649 D27 0.68405 -0.00002 0.00000 -0.00876 -0.00876 0.67529 D28 2.83302 -0.00001 0.00000 -0.00897 -0.00897 2.82406 D29 -1.38530 -0.00001 0.00000 -0.00901 -0.00901 -1.39431 D30 0.44507 0.00003 0.00000 0.00234 0.00234 0.44741 D31 -1.73052 -0.00001 0.00000 0.00179 0.00179 -1.72873 D32 2.49332 -0.00000 0.00000 0.00144 0.00144 2.49476 D33 3.06356 0.00000 0.00000 -0.00048 -0.00048 3.06308 D34 -1.10926 0.00001 0.00000 -0.00043 -0.00043 -1.10969 D35 0.97969 0.00001 0.00000 -0.00022 -0.00022 0.97947 D36 0.90944 -0.00001 0.00000 -0.00053 -0.00053 0.90891 D37 3.01981 -0.00000 0.00000 -0.00049 -0.00049 3.01933 D38 -1.17443 0.00000 0.00000 -0.00027 -0.00027 -1.17470 D39 -1.12925 -0.00000 0.00000 -0.00005 -0.00005 -1.12930 D40 0.98112 0.00000 0.00000 -0.00000 -0.00000 0.98111 D41 3.07007 0.00001 0.00000 0.00021 0.00021 3.07027 D42 -0.73469 0.00000 0.00000 0.00516 0.00516 -0.72953 D43 1.41056 -0.00001 0.00000 0.00522 0.00522 1.41577 D44 -2.82700 -0.00001 0.00000 0.00489 0.00489 -2.82211 D45 3.09479 0.00002 0.00000 0.00024 0.00024 3.09502 D46 1.04250 0.00001 0.00000 0.00032 0.00032 1.04282 D47 -1.10306 0.00001 0.00000 0.00066 0.00066 -1.10240 D48 1.02147 0.00001 0.00000 0.00016 0.00016 1.02163 D49 -1.03081 -0.00000 0.00000 0.00025 0.00025 -1.03057 D50 3.10681 -0.00001 0.00000 0.00059 0.00059 3.10740 D51 -1.10110 0.00000 0.00000 0.00028 0.00028 -1.10082 D52 3.12980 -0.00000 0.00000 0.00037 0.00037 3.13016 D53 0.98423 -0.00001 0.00000 0.00071 0.00071 0.98494 D54 -3.05760 -0.00003 0.00000 0.00260 0.00260 -3.05500 D55 -0.94030 -0.00001 0.00000 0.00258 0.00258 -0.93772 D56 1.15864 -0.00002 0.00000 0.00227 0.00227 1.16091 D57 3.08252 -0.00001 0.00000 -0.01039 -0.01039 3.07213 D58 -1.12290 -0.00006 0.00000 -0.01043 -0.01043 -1.13333 D59 0.97867 -0.00004 0.00000 -0.01049 -0.01049 0.96819 D60 3.13086 0.00012 0.00000 0.00762 0.00762 3.13848 D61 0.89701 0.00040 0.00000 0.00667 0.00667 0.90368 D62 -0.94518 -0.00020 0.00000 0.00737 0.00737 -0.93781 D63 3.00092 0.00014 0.00000 0.05416 0.05416 3.05507 D64 0.81673 0.00012 0.00000 0.05558 0.05558 0.87231 D65 -1.37745 -0.00002 0.00000 0.05648 0.05648 -1.32097 D66 -1.81767 -0.00029 0.00000 0.04086 0.04086 -1.77681 D67 0.38493 0.00011 0.00000 0.04187 0.04187 0.42681 D68 2.62358 0.00061 0.00000 0.04444 0.04444 2.66802 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.072681 0.001800 NO RMS Displacement 0.013542 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530586 0.000000 3 C 2.523325 1.546848 0.000000 4 C 3.882962 2.592910 1.547375 0.000000 5 C 4.934768 3.901297 2.532236 1.538335 0.000000 6 C 6.288647 5.100432 3.889069 2.525969 1.522547 7 O 1.359620 2.394115 3.571173 4.920881 6.086311 8 O 1.205966 2.431572 2.973039 4.298645 5.058602 9 O 2.458884 1.420830 2.400908 3.162016 4.600516 10 O 3.120522 2.414811 1.426807 2.426401 3.114136 11 O 4.636965 3.189097 2.446732 1.417078 2.431367 12 O 4.836200 4.127282 2.898851 2.380188 1.420748 13 O 7.272301 6.250687 4.906946 3.762868 2.375785 14 P 8.823370 7.735214 6.440516 5.185377 3.917061 15 O 9.757421 8.807768 7.434556 6.337280 4.921687 16 O 8.992488 7.831900 6.753799 5.354873 4.364411 17 O 9.293278 8.066734 6.802554 5.483053 4.444184 18 H 2.115599 1.100579 2.173243 2.694782 4.025108 19 H 2.558594 2.153428 1.092611 2.157077 2.588885 20 H 4.002179 2.704503 2.178256 1.096825 2.144475 21 H 5.153460 4.240820 2.722786 2.162263 1.102617 22 H 6.428562 5.205631 4.229424 2.778119 2.167986 23 H 6.675697 5.372368 4.209138 2.814601 2.174539 24 H 1.890219 3.229767 4.289223 5.704228 6.759835 25 H 2.423247 1.954275 3.187998 4.096206 5.518593 26 H 3.054293 2.287400 1.922487 2.869554 3.851664 27 H 4.602498 3.287022 2.424522 1.911516 2.721142 28 H 5.729386 5.080422 3.791594 3.222865 1.939481 29 H 9.949303 8.774876 7.717227 6.301430 5.329592 30 H 9.793691 8.620347 7.281012 6.070911 4.955866 6 7 8 9 10 6 C 0.000000 7 O 7.407805 0.000000 8 O 6.467375 2.258712 0.000000 9 O 5.628118 2.597352 3.596300 0.000000 10 O 4.419572 3.797928 3.687009 2.620067 0.000000 11 O 2.857064 5.399461 5.310380 3.114046 2.717649 12 O 2.420572 6.132855 4.628051 5.169890 3.770644 13 O 1.455010 8.455558 7.270495 6.891854 5.324798 14 P 2.677166 9.993328 8.840524 8.289947 6.817998 15 O 3.935279 10.966806 9.639220 9.457186 7.747437 16 O 2.975898 10.177104 9.031455 8.407585 7.390621 17 O 3.115299 10.334402 9.501323 8.352082 6.953064 18 H 5.044685 3.013311 2.768870 2.084283 3.341780 19 H 4.069600 3.797556 2.528744 3.306236 2.055270 20 H 2.777536 5.081062 4.365753 3.402583 3.351231 21 H 2.143804 6.213628 5.290473 4.806965 2.782619 22 H 1.094317 7.572285 6.593676 5.789935 5.020994 23 H 1.091579 7.667716 7.019711 5.628797 4.488852 24 H 8.138470 0.975851 2.306303 3.569518 4.495836 25 H 6.584303 2.057998 3.628228 0.970787 3.326020 26 H 5.031106 3.417074 3.889762 1.967507 0.977716 27 H 3.346128 5.250146 5.316985 3.043204 2.152613 28 H 2.517094 7.028127 5.433780 6.099521 4.497367 29 H 3.919559 11.129367 9.986827 9.321149 8.338389 30 H 3.792060 10.812054 9.984856 8.879264 7.274827 11 12 13 14 15 11 O 0.000000 12 O 3.633469 0.000000 13 O 4.212539 2.763896 0.000000 14 P 5.409403 4.294015 1.597114 0.000000 15 O 6.687830 5.042488 2.574560 1.474557 0.000000 16 O 5.591676 4.617851 2.480740 1.614005 2.653176 17 O 5.280800 5.240345 2.577741 1.626154 2.603908 18 H 3.389885 4.105056 6.242341 7.657366 8.778314 19 H 3.346787 2.419528 4.838124 6.424454 7.257243 20 H 2.031054 2.568628 4.057096 5.372456 6.576076 21 H 2.739953 2.084142 2.621624 4.126370 4.968467 22 H 3.180320 2.689035 2.081239 2.966299 4.280767 23 H 2.578268 3.371852 2.095452 2.917791 4.264208 24 H 6.288697 6.656622 9.103510 10.667337 11.566863 25 H 4.076490 5.987749 7.834980 9.248895 10.402106 26 H 2.811408 4.591803 6.069352 7.509275 8.524518 27 H 0.974419 3.964962 4.537197 5.770727 6.954343 28 H 4.342668 0.971431 2.308181 3.748308 4.279763 29 H 6.468285 5.569150 3.358774 2.165544 2.847680 30 H 5.847300 5.751589 3.080674 2.151566 2.627374 16 17 18 19 20 16 O 0.000000 17 O 2.507612 0.000000 18 H 7.532074 8.077049 0.000000 19 H 6.788006 7.018501 2.616235 0.000000 20 H 5.217399 5.795993 2.345222 2.623480 0.000000 21 H 4.922562 4.483043 4.619567 2.769522 3.052948 22 H 2.645051 3.543404 4.915884 4.406525 2.581836 23 H 3.301053 2.738901 5.405392 4.615630 3.208970 24 H 10.878768 11.091239 3.774097 4.314729 5.853172 25 H 9.347615 9.322341 2.540178 3.953784 4.264940 26 H 7.996141 7.509526 3.283273 2.760415 3.674960 27 H 6.185225 5.544104 3.776549 3.353725 2.793998 28 H 4.233115 4.882564 5.074480 3.260773 3.439510 29 H 0.971192 2.808432 8.446797 7.758336 6.136330 30 H 3.325869 0.971824 8.728040 7.466324 6.505184 21 22 23 24 25 21 H 0.000000 22 H 3.064132 0.000000 23 H 2.472024 1.790660 0.000000 24 H 6.855908 8.309306 8.466058 0.000000 25 H 5.703244 6.718466 6.599401 3.011339 0.000000 26 H 3.609835 5.553451 4.965882 4.210326 2.598883 27 H 2.635208 3.899111 2.979183 6.121050 3.968564 28 H 2.354187 2.866758 3.519722 7.510155 6.926662 29 H 5.853225 3.572439 4.135793 11.836750 10.260645 30 H 4.792812 4.373235 3.390014 11.547541 9.843566 26 27 28 29 30 26 H 0.000000 27 H 2.199911 0.000000 28 H 5.372018 4.628483 0.000000 29 H 8.929056 7.062715 5.141298 0.000000 30 H 7.855700 5.969857 5.319298 3.531265 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.554865 -0.786011 0.178465 2 6 0 -3.455279 0.204480 0.569019 3 6 0 -2.190246 -0.038514 -0.287360 4 6 0 -0.882548 0.460537 0.372370 5 6 0 0.332603 -0.252294 -0.245494 6 6 0 1.637634 0.301551 0.309752 7 8 0 -5.748567 -0.163522 -0.011666 8 8 0 -4.409956 -1.979981 0.090204 9 8 0 -3.847558 1.558963 0.395091 10 8 0 -2.361839 0.613443 -1.544852 11 8 0 -0.752081 1.866353 0.250840 12 8 0 0.205028 -1.633660 0.061225 13 8 0 2.695797 -0.490825 -0.298102 14 15 0 4.244628 -0.182593 -0.059584 15 8 0 5.151601 -1.107444 -0.764118 16 8 0 4.307592 -0.126870 1.552229 17 8 0 4.460360 1.382590 -0.444345 18 1 0 -3.223134 -0.004065 1.624430 19 1 0 -2.099329 -1.113312 -0.461551 20 1 0 -0.896512 0.229420 1.444478 21 1 0 0.321795 -0.091962 -1.336338 22 1 0 1.684234 0.172635 1.395449 23 1 0 1.767100 1.354524 0.052789 24 1 0 -6.400019 -0.857915 -0.225476 25 1 0 -4.814249 1.605480 0.471075 26 1 0 -2.992614 1.338032 -1.363130 27 1 0 -1.037756 2.061769 -0.660035 28 1 0 1.011777 -2.068909 -0.260323 29 1 0 5.220165 -0.020224 1.866953 30 1 0 4.862308 1.442543 -1.327117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237701 0.1384536 0.1321810 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.6916471886 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10007779 A.U. after 10 cycles Convg = 0.6796D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000492289 RMS 0.000087534 Step number 46 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.85D-01 RLast= 1.29D-01 DXMaxT set to 4.29D-01 Eigenvalues --- 0.00012 0.00065 0.00162 0.00239 0.00318 Eigenvalues --- 0.00362 0.00423 0.00468 0.00934 0.01235 Eigenvalues --- 0.01373 0.01737 0.03086 0.03904 0.03991 Eigenvalues --- 0.04482 0.04624 0.04710 0.04963 0.05098 Eigenvalues --- 0.05523 0.05611 0.05782 0.06057 0.06580 Eigenvalues --- 0.07318 0.07372 0.07884 0.08502 0.11516 Eigenvalues --- 0.11626 0.13614 0.14252 0.15206 0.15727 Eigenvalues --- 0.16058 0.16244 0.16475 0.16825 0.17093 Eigenvalues --- 0.17324 0.17899 0.18632 0.19534 0.19955 Eigenvalues --- 0.20305 0.20665 0.21251 0.21668 0.22731 Eigenvalues --- 0.23464 0.23762 0.25337 0.27430 0.28097 Eigenvalues --- 0.28979 0.30278 0.32589 0.34123 0.34237 Eigenvalues --- 0.34265 0.34389 0.34443 0.34799 0.36243 Eigenvalues --- 0.39009 0.40975 0.42168 0.42990 0.43882 Eigenvalues --- 0.48619 0.51340 0.51398 0.51965 0.52241 Eigenvalues --- 0.54949 0.70965 0.73415 0.77418 0.78253 Eigenvalues --- 0.93394 0.96827 0.98558 1.017301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78885 0.15669 0.05446 Cosine: 0.999 > 0.840 Length: 0.977 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00941386 RMS(Int)= 0.00011669 Iteration 2 RMS(Cart)= 0.00012093 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89239 -0.00018 -0.00010 -0.00025 -0.00034 2.89204 R2 2.56931 -0.00003 -0.00002 0.00001 -0.00001 2.56930 R3 2.27895 0.00002 0.00000 -0.00012 -0.00011 2.27883 R4 2.92312 0.00001 0.00020 0.00048 0.00068 2.92380 R5 2.68498 0.00009 0.00005 0.00041 0.00046 2.68544 R6 2.07979 0.00003 -0.00002 -0.00015 -0.00017 2.07963 R7 2.92412 -0.00008 -0.00016 0.00013 -0.00003 2.92408 R8 2.69627 0.00009 -0.00002 -0.00067 -0.00069 2.69558 R9 2.06474 0.00002 0.00002 0.00001 0.00003 2.06476 R10 2.90703 0.00004 0.00000 -0.00001 -0.00000 2.90703 R11 2.67789 0.00019 0.00010 0.00045 0.00055 2.67844 R12 2.07270 -0.00000 0.00000 -0.00006 -0.00006 2.07264 R13 2.87720 0.00004 0.00003 0.00016 0.00019 2.87739 R14 2.68482 -0.00019 -0.00007 -0.00009 -0.00016 2.68466 R15 2.08364 0.00005 -0.00000 0.00014 0.00014 2.08378 R16 2.74957 0.00017 0.00008 -0.00095 -0.00087 2.74870 R17 2.06796 -0.00003 -0.00002 0.00014 0.00012 2.06808 R18 2.06279 -0.00005 -0.00001 -0.00013 -0.00014 2.06265 R19 1.84409 -0.00009 0.00000 -0.00022 -0.00022 1.84387 R20 1.83452 0.00003 0.00001 0.00007 0.00008 1.83460 R21 1.84762 -0.00006 -0.00001 0.00016 0.00015 1.84777 R22 1.84138 0.00010 0.00002 0.00011 0.00014 1.84152 R23 1.83574 -0.00003 -0.00001 -0.00001 -0.00002 1.83572 R24 3.01811 0.00026 0.00007 -0.00144 -0.00137 3.01673 R25 2.78651 -0.00022 0.00001 -0.00013 -0.00012 2.78639 R26 3.05003 -0.00002 0.00002 0.00101 0.00103 3.05106 R27 3.07299 -0.00017 -0.00023 0.00103 0.00080 3.07379 R28 1.83529 0.00011 0.00001 0.00016 0.00016 1.83545 R29 1.83648 0.00008 -0.00001 -0.00001 -0.00002 1.83646 A1 1.94995 -0.00004 0.00004 0.00045 0.00048 1.95044 A2 2.18101 0.00005 0.00000 0.00017 0.00018 2.18119 A3 2.15142 -0.00001 -0.00003 -0.00055 -0.00059 2.15084 A4 1.92261 0.00001 0.00006 -0.00074 -0.00068 1.92193 A5 1.96853 -0.00004 0.00001 0.00060 0.00061 1.96914 A6 1.84794 0.00000 -0.00003 0.00040 0.00037 1.84830 A7 1.88365 0.00008 0.00016 0.00071 0.00087 1.88451 A8 1.90566 -0.00005 -0.00014 -0.00016 -0.00030 1.90536 A9 1.93506 -0.00001 -0.00007 -0.00086 -0.00093 1.93413 A10 1.98716 0.00012 -0.00006 0.00009 0.00003 1.98719 A11 1.89420 0.00003 0.00006 -0.00027 -0.00020 1.89400 A12 1.88688 -0.00002 0.00015 0.00058 0.00072 1.88760 A13 1.90713 -0.00014 -0.00017 0.00004 -0.00013 1.90700 A14 1.89115 0.00002 -0.00000 -0.00017 -0.00017 1.89098 A15 1.89545 -0.00000 0.00003 -0.00029 -0.00026 1.89520 A16 1.92503 -0.00009 -0.00003 -0.00043 -0.00046 1.92457 A17 1.94034 -0.00002 -0.00006 -0.00024 -0.00030 1.94004 A18 1.91562 0.00002 -0.00007 -0.00008 -0.00015 1.91547 A19 1.93106 0.00007 0.00009 -0.00001 0.00007 1.93114 A20 1.88075 -0.00001 -0.00001 0.00006 0.00005 1.88079 A21 1.86925 0.00002 0.00009 0.00075 0.00083 1.87008 A22 1.94124 0.00005 0.00001 0.00003 0.00005 1.94129 A23 1.86805 -0.00002 -0.00002 -0.00020 -0.00022 1.86783 A24 1.89888 -0.00004 -0.00004 0.00006 0.00002 1.89890 A25 1.93041 -0.00000 0.00000 0.00008 0.00009 1.93050 A26 1.89262 0.00001 0.00005 0.00034 0.00039 1.89300 A27 1.93273 0.00000 -0.00000 -0.00033 -0.00033 1.93240 A28 1.84721 -0.00011 -0.00011 0.00045 0.00034 1.84755 A29 1.93420 0.00001 0.00006 -0.00032 -0.00026 1.93394 A30 1.94627 0.00007 0.00006 -0.00005 0.00001 1.94627 A31 1.89584 0.00003 0.00003 -0.00018 -0.00015 1.89569 A32 1.91848 0.00002 -0.00009 0.00046 0.00037 1.91885 A33 1.91999 -0.00002 0.00005 -0.00033 -0.00028 1.91971 A34 1.86602 -0.00002 -0.00001 0.00067 0.00066 1.86668 A35 1.88707 0.00009 0.00005 0.00002 0.00006 1.88713 A36 1.82597 -0.00022 -0.00009 -0.00149 -0.00158 1.82439 A37 1.82568 0.00015 0.00020 0.00130 0.00150 1.82717 A38 1.86460 0.00001 -0.00005 -0.00002 -0.00007 1.86453 A39 2.13859 -0.00003 0.00000 0.00003 0.00003 2.13863 A40 1.98677 0.00020 0.00005 0.00151 0.00156 1.98834 A41 1.76566 -0.00026 0.00051 -0.00198 -0.00147 1.76419 A42 1.85363 -0.00006 -0.00052 -0.00020 -0.00072 1.85290 A43 2.06554 0.00010 -0.00042 0.00033 -0.00008 2.06545 A44 1.99220 -0.00009 0.00025 -0.00136 -0.00111 1.99109 A45 1.76999 0.00007 0.00011 0.00162 0.00173 1.77172 A46 1.94343 0.00049 0.00008 0.00078 0.00086 1.94428 A47 1.90623 0.00019 0.00027 -0.00045 -0.00018 1.90604 D1 -2.30605 0.00001 0.00106 0.00669 0.00775 -2.29830 D2 -0.20026 0.00009 0.00131 0.00748 0.00879 -0.19147 D3 1.91887 0.00006 0.00121 0.00704 0.00825 1.92712 D4 0.87729 -0.00005 0.00079 0.00499 0.00579 0.88307 D5 2.98308 0.00004 0.00104 0.00578 0.00683 2.98990 D6 -1.18098 0.00000 0.00094 0.00535 0.00629 -1.17469 D7 -3.10808 0.00006 0.00032 -0.00357 -0.00325 -3.11133 D8 -0.00740 0.00012 0.00058 -0.00189 -0.00131 -0.00871 D9 -2.72542 -0.00005 0.00118 -0.00072 0.00046 -2.72496 D10 1.42978 0.00003 0.00139 -0.00064 0.00075 1.43053 D11 -0.62304 0.00003 0.00124 -0.00047 0.00077 -0.62227 D12 1.40174 -0.00006 0.00102 -0.00146 -0.00044 1.40130 D13 -0.72625 0.00002 0.00124 -0.00138 -0.00015 -0.72640 D14 -2.77907 0.00003 0.00109 -0.00121 -0.00013 -2.77920 D15 -0.70310 -0.00007 0.00109 -0.00075 0.00034 -0.70276 D16 -2.83109 0.00001 0.00131 -0.00067 0.00063 -2.83046 D17 1.39927 0.00001 0.00116 -0.00050 0.00066 1.39993 D18 0.46069 -0.00000 -0.00096 -0.01016 -0.01111 0.44958 D19 2.58861 0.00004 -0.00076 -0.01021 -0.01097 2.57764 D20 -1.60825 0.00003 -0.00087 -0.01047 -0.01135 -1.61960 D21 2.77526 -0.00000 0.00203 0.00182 0.00385 2.77911 D22 -1.35916 0.00001 0.00208 0.00133 0.00341 -1.35575 D23 0.70566 0.00004 0.00211 0.00206 0.00416 0.70983 D24 -1.38710 0.00001 0.00195 0.00157 0.00352 -1.38358 D25 0.76167 0.00002 0.00199 0.00108 0.00308 0.76475 D26 2.82649 0.00006 0.00202 0.00181 0.00383 2.83032 D27 0.67529 -0.00006 0.00188 0.00115 0.00304 0.67833 D28 2.82406 -0.00005 0.00193 0.00067 0.00260 2.82666 D29 -1.39431 -0.00001 0.00196 0.00139 0.00335 -1.39096 D30 0.44741 0.00006 -0.00094 0.00691 0.00597 0.45338 D31 -1.72873 -0.00002 -0.00080 0.00695 0.00614 -1.72259 D32 2.49476 0.00004 -0.00072 0.00729 0.00657 2.50133 D33 3.06308 0.00001 0.00014 0.00117 0.00132 3.06440 D34 -1.10969 0.00002 0.00014 0.00117 0.00131 -1.10838 D35 0.97947 -0.00001 0.00010 0.00070 0.00080 0.98027 D36 0.90891 0.00004 0.00018 0.00179 0.00197 0.91088 D37 3.01933 0.00006 0.00018 0.00178 0.00196 3.02129 D38 -1.17470 0.00002 0.00014 0.00131 0.00146 -1.17324 D39 -1.12930 -0.00002 0.00004 0.00086 0.00090 -1.12840 D40 0.98111 -0.00001 0.00003 0.00086 0.00089 0.98201 D41 3.07027 -0.00004 -0.00000 0.00039 0.00039 3.07066 D42 -0.72953 0.00002 -0.00084 -0.00406 -0.00490 -0.73443 D43 1.41577 -0.00005 -0.00086 -0.00479 -0.00565 1.41013 D44 -2.82211 -0.00001 -0.00078 -0.00429 -0.00507 -2.82718 D45 3.09502 -0.00000 0.00000 -0.00096 -0.00096 3.09407 D46 1.04282 0.00002 0.00000 -0.00084 -0.00084 1.04198 D47 -1.10240 -0.00001 -0.00014 -0.00016 -0.00029 -1.10270 D48 1.02163 -0.00001 0.00002 -0.00079 -0.00077 1.02087 D49 -1.03057 0.00002 0.00002 -0.00067 -0.00065 -1.03121 D50 3.10740 -0.00001 -0.00012 0.00002 -0.00010 3.10729 D51 -1.10082 -0.00001 -0.00001 -0.00065 -0.00067 -1.10148 D52 3.13016 0.00001 -0.00001 -0.00053 -0.00055 3.12962 D53 0.98494 -0.00002 -0.00015 0.00015 -0.00000 0.98494 D54 -3.05500 -0.00007 -0.00039 0.00123 0.00083 -3.05416 D55 -0.93772 -0.00002 -0.00039 0.00119 0.00080 -0.93692 D56 1.16091 -0.00001 -0.00033 0.00145 0.00113 1.16203 D57 3.07213 -0.00000 0.00235 -0.01433 -0.01198 3.06015 D58 -1.13333 -0.00004 0.00237 -0.01455 -0.01218 -1.14551 D59 0.96819 -0.00003 0.00239 -0.01479 -0.01240 0.95579 D60 3.13848 0.00009 -0.00231 0.01914 0.01684 -3.12787 D61 0.90368 0.00003 -0.00219 0.01925 0.01706 0.92075 D62 -0.93781 0.00007 -0.00234 0.01827 0.01593 -0.92188 D63 3.05507 0.00009 -0.00630 0.03963 0.03333 3.08840 D64 0.87231 -0.00002 -0.00652 0.03905 0.03253 0.90484 D65 -1.32097 -0.00002 -0.00667 0.03930 0.03263 -1.28834 D66 -1.77681 -0.00020 -0.00691 -0.02447 -0.03138 -1.80818 D67 0.42681 -0.00005 -0.00707 -0.02361 -0.03068 0.39613 D68 2.66802 0.00007 -0.00735 -0.02284 -0.03020 2.63782 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.043861 0.001800 NO RMS Displacement 0.009398 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530404 0.000000 3 C 2.522872 1.547207 0.000000 4 C 3.882524 2.593223 1.547357 0.000000 5 C 4.934868 3.902065 2.531814 1.538333 0.000000 6 C 6.288588 5.101135 3.888957 2.526091 1.522650 7 O 1.359615 2.394347 3.568191 4.919569 6.083724 8 O 1.205907 2.431464 2.974543 4.298962 5.060908 9 O 2.459428 1.421072 2.402148 3.163043 4.600833 10 O 3.120097 2.414640 1.426439 2.425983 3.111172 11 O 4.635257 3.187284 2.446697 1.417367 2.431661 12 O 4.836303 4.128751 2.897264 2.379924 1.420661 13 O 7.272368 6.251398 4.906580 3.762731 2.375813 14 P 8.823552 7.735591 6.438806 5.184369 3.915922 15 O 9.760511 8.810280 7.433674 6.337410 4.921646 16 O 9.001889 7.843127 6.761592 5.364013 4.370571 17 O 9.280465 8.053004 6.789381 5.469739 4.433910 18 H 2.115659 1.100490 2.173268 2.694702 4.026823 19 H 2.558457 2.154290 1.092625 2.156943 2.589239 20 H 4.002055 2.706048 2.178110 1.096794 2.144486 21 H 5.153603 4.240946 2.722668 2.162328 1.102691 22 H 6.427781 5.206085 4.228582 2.777677 2.167937 23 H 6.675611 5.372575 4.209626 2.814851 2.174581 24 H 1.890573 3.230088 4.286128 5.702708 6.757033 25 H 2.421550 1.954561 3.186656 4.097315 5.517946 26 H 3.057072 2.287098 1.921110 2.865294 3.845561 27 H 4.604632 3.288701 2.427589 1.912864 2.719740 28 H 5.729854 5.081967 3.790356 3.222593 1.939348 29 H 9.957690 8.781625 7.721001 6.303949 5.332850 30 H 9.798581 8.623098 7.285667 6.073778 4.962794 6 7 8 9 10 6 C 0.000000 7 O 7.406247 0.000000 8 O 6.468502 2.258300 0.000000 9 O 5.628885 2.597579 3.597157 0.000000 10 O 4.418068 3.791797 3.690245 2.621210 0.000000 11 O 2.858413 5.396384 5.310043 3.112476 2.718490 12 O 2.420659 6.130945 4.629579 5.170962 3.765671 13 O 1.454549 8.453043 7.272626 6.892152 5.322306 14 P 2.676146 9.990352 8.843621 8.288188 6.811402 15 O 3.935190 10.964831 9.647315 9.455230 7.737925 16 O 2.982088 10.186679 9.040051 8.419318 7.395034 17 O 3.105821 10.317355 9.492966 8.335240 6.936723 18 H 5.045756 3.017126 2.766885 2.083774 3.341270 19 H 4.069576 3.794496 2.531072 3.307646 2.054777 20 H 2.777240 5.083003 4.363792 3.405853 3.351202 21 H 2.144235 6.208670 5.294917 4.805716 2.778941 22 H 1.094380 7.571996 6.592391 5.791224 5.019365 23 H 1.091506 7.665729 7.021254 5.628967 4.488887 24 H 8.136611 0.975735 2.306280 3.569745 4.489455 25 H 6.585385 2.055883 3.626438 0.970829 3.321339 26 H 5.025360 3.415119 3.895887 1.967497 0.977797 27 H 3.344677 5.249059 5.321493 3.044680 2.156486 28 H 2.516772 7.025934 5.436305 6.100404 4.492427 29 H 3.918646 11.135944 9.998393 9.323563 8.335788 30 H 3.796981 10.811630 9.995386 8.877830 7.277085 11 12 13 14 15 11 O 0.000000 12 O 3.633680 0.000000 13 O 4.213466 2.763754 0.000000 14 P 5.406955 4.296888 1.596387 0.000000 15 O 6.683772 5.050209 2.575195 1.474493 0.000000 16 O 5.602203 4.624229 2.479105 1.614551 2.653532 17 O 5.264697 5.235145 2.576803 1.626579 2.603289 18 H 3.386820 4.108937 6.243921 7.660392 8.785699 19 H 3.347110 2.417620 4.838226 6.424313 7.259583 20 H 2.031888 2.568777 4.056339 5.373698 6.580762 21 H 2.739574 2.083894 2.622505 4.122325 4.962483 22 H 3.181606 2.689245 2.080776 2.970476 4.288358 23 H 2.579730 3.371836 2.095258 2.912370 4.256943 24 H 6.285573 6.654327 9.100675 10.664380 11.565365 25 H 4.075341 5.988129 7.834760 9.247321 10.399793 26 H 2.805617 4.586036 6.063165 7.498232 8.510681 27 H 0.974491 3.963997 4.535095 5.762744 6.942811 28 H 4.342890 0.971421 2.307797 3.751533 4.288761 29 H 6.465030 5.581552 3.358659 2.166678 2.859194 30 H 5.845941 5.762532 3.093612 2.151814 2.620483 16 17 18 19 20 16 O 0.000000 17 O 2.510134 0.000000 18 H 7.545457 8.064661 0.000000 19 H 6.794364 7.008578 2.617093 0.000000 20 H 5.228461 5.784072 2.346519 2.621861 0.000000 21 H 4.926068 4.471794 4.620626 2.771583 3.053028 22 H 2.656709 3.537344 4.916663 4.404950 2.580876 23 H 3.305904 2.723137 5.405123 4.616485 3.208636 24 H 10.887611 11.074695 3.778026 4.311394 5.854645 25 H 9.361403 9.305261 2.543977 3.952322 4.270650 26 H 7.997552 7.486354 3.281614 2.760638 3.672318 27 H 6.190790 5.522986 3.776865 3.356959 2.795978 28 H 4.236241 4.880430 5.078397 3.259715 3.439318 29 H 0.971277 2.795553 8.457004 7.765382 6.142631 30 H 3.321805 0.971812 8.730749 7.475105 6.507310 21 22 23 24 25 21 H 0.000000 22 H 3.064406 0.000000 23 H 2.472469 1.790476 0.000000 24 H 6.850862 8.308628 8.463856 0.000000 25 H 5.699196 6.721660 6.599732 3.008982 0.000000 26 H 3.602683 5.548026 4.960401 4.209000 2.594210 27 H 2.632467 3.898251 2.977446 6.119943 3.968285 28 H 2.354250 2.866596 3.519382 7.507591 6.926540 29 H 5.852495 3.578210 4.125262 11.844558 10.265868 30 H 4.800752 4.377297 3.389076 11.548082 9.841065 26 27 28 29 30 26 H 0.000000 27 H 2.196776 0.000000 28 H 5.366055 4.626939 0.000000 29 H 8.920885 7.053945 5.154374 0.000000 30 H 7.850243 5.964565 5.332893 3.507931 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555856 -0.783159 0.178349 2 6 0 -3.456129 0.206821 0.569085 3 6 0 -2.189633 -0.040461 -0.284548 4 6 0 -0.882242 0.457515 0.376560 5 6 0 0.332685 -0.255317 -0.241737 6 6 0 1.637942 0.295865 0.315906 7 8 0 -5.746433 -0.159045 -0.025512 8 8 0 -4.413816 -1.978013 0.098606 9 8 0 -3.846186 1.561880 0.392690 10 8 0 -2.357647 0.609364 -1.543209 11 8 0 -0.751395 1.863664 0.255923 12 8 0 0.203046 -1.637060 0.062004 13 8 0 2.695680 -0.496749 -0.291274 14 15 0 4.243824 -0.181136 -0.063046 15 8 0 5.152308 -1.092813 -0.782514 16 8 0 4.317764 -0.140208 1.549291 17 8 0 4.445830 1.388876 -0.437231 18 1 0 -3.226000 0.000388 1.625260 19 1 0 -2.099936 -1.115665 -0.456946 20 1 0 -0.896957 0.224876 1.448297 21 1 0 0.322779 -0.093047 -1.332378 22 1 0 1.682804 0.165170 1.401528 23 1 0 1.768977 1.349097 0.061119 24 1 0 -6.397901 -0.852569 -0.241553 25 1 0 -4.813767 1.608446 0.456942 26 1 0 -2.983111 1.338590 -1.361244 27 1 0 -1.031778 2.060567 -0.656353 28 1 0 1.009890 -2.072504 -0.259008 29 1 0 5.227775 -0.000906 1.858893 30 1 0 4.866063 1.457863 -1.310766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241519 0.1384858 0.1322212 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7804214675 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10008177 A.U. after 10 cycles Convg = 0.5959D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000571545 RMS 0.000107116 Step number 47 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.82D-01 RLast= 9.17D-02 DXMaxT set to 4.29D-01 Eigenvalues --- 0.00029 0.00090 0.00146 0.00245 0.00314 Eigenvalues --- 0.00357 0.00406 0.00451 0.00916 0.01225 Eigenvalues --- 0.01349 0.01696 0.02950 0.03786 0.03971 Eigenvalues --- 0.04480 0.04654 0.04674 0.04980 0.05099 Eigenvalues --- 0.05448 0.05628 0.05780 0.06058 0.06388 Eigenvalues --- 0.07317 0.07374 0.07874 0.08494 0.10856 Eigenvalues --- 0.11624 0.13610 0.14182 0.14919 0.15658 Eigenvalues --- 0.15995 0.16071 0.16324 0.16796 0.17031 Eigenvalues --- 0.17251 0.17350 0.18294 0.19301 0.19533 Eigenvalues --- 0.20055 0.20638 0.21019 0.21654 0.22735 Eigenvalues --- 0.23508 0.23836 0.24536 0.26903 0.27488 Eigenvalues --- 0.28459 0.29554 0.32475 0.34130 0.34236 Eigenvalues --- 0.34272 0.34387 0.34448 0.34711 0.36223 Eigenvalues --- 0.39164 0.40732 0.42220 0.42466 0.44387 Eigenvalues --- 0.48423 0.51329 0.51406 0.52016 0.52262 Eigenvalues --- 0.55956 0.70597 0.74731 0.77468 0.78224 Eigenvalues --- 0.93372 0.96948 0.98230 1.014331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24925 0.18641 -0.36736 -0.81132 0.04110 DIIS coeff's: 0.89560 0.02954 -0.43398 0.28814 -0.00144 DIIS coeff's: -0.00182 -0.03333 -0.04359 0.00280 Cosine: 0.858 > 0.000 Length: 1.772 GDIIS step was calculated using 14 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00477311 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89204 -0.00022 -0.00058 0.00003 -0.00055 2.89149 R2 2.56930 -0.00001 -0.00017 -0.00003 -0.00020 2.56910 R3 2.27883 0.00014 0.00018 -0.00000 0.00018 2.27901 R4 2.92380 -0.00010 -0.00080 -0.00011 -0.00090 2.92290 R5 2.68544 -0.00007 -0.00010 -0.00017 -0.00027 2.68517 R6 2.07963 0.00004 0.00018 0.00006 0.00024 2.07986 R7 2.92408 -0.00002 -0.00051 0.00026 -0.00025 2.92384 R8 2.69558 0.00035 0.00112 0.00035 0.00148 2.69706 R9 2.06476 -0.00000 0.00001 -0.00003 -0.00003 2.06474 R10 2.90703 0.00005 0.00030 0.00004 0.00034 2.90737 R11 2.67844 -0.00005 -0.00008 -0.00008 -0.00016 2.67827 R12 2.07264 -0.00001 -0.00001 0.00002 0.00001 2.07265 R13 2.87739 -0.00001 0.00001 0.00002 0.00002 2.87742 R14 2.68466 -0.00010 -0.00059 0.00008 -0.00051 2.68415 R15 2.08378 -0.00001 0.00011 -0.00006 0.00005 2.08384 R16 2.74870 0.00038 0.00084 0.00019 0.00103 2.74973 R17 2.06808 -0.00004 -0.00017 -0.00002 -0.00019 2.06789 R18 2.06265 -0.00001 -0.00006 -0.00000 -0.00006 2.06258 R19 1.84387 -0.00002 -0.00007 0.00007 0.00000 1.84388 R20 1.83460 -0.00000 -0.00005 0.00001 -0.00004 1.83456 R21 1.84777 -0.00004 -0.00020 0.00005 -0.00014 1.84762 R22 1.84152 -0.00007 -0.00009 0.00003 -0.00006 1.84146 R23 1.83572 -0.00002 -0.00010 0.00003 -0.00007 1.83565 R24 3.01673 0.00057 0.00119 -0.00002 0.00116 3.01790 R25 2.78639 -0.00018 -0.00037 0.00004 -0.00033 2.78606 R26 3.05106 -0.00026 -0.00087 -0.00006 -0.00093 3.05013 R27 3.07379 -0.00035 -0.00084 -0.00010 -0.00094 3.07285 R28 1.83545 0.00003 -0.00003 -0.00003 -0.00006 1.83539 R29 1.83646 0.00005 0.00010 -0.00002 0.00008 1.83653 A1 1.95044 -0.00013 -0.00034 0.00021 -0.00013 1.95031 A2 2.18119 -0.00007 -0.00001 -0.00034 -0.00035 2.18084 A3 2.15084 0.00020 0.00035 0.00012 0.00047 2.15130 A4 1.92193 0.00010 0.00034 0.00007 0.00041 1.92234 A5 1.96914 -0.00006 -0.00019 -0.00008 -0.00026 1.96888 A6 1.84830 -0.00003 -0.00031 -0.00006 -0.00037 1.84794 A7 1.88451 -0.00004 -0.00020 -0.00031 -0.00051 1.88401 A8 1.90536 -0.00003 -0.00025 0.00006 -0.00019 1.90517 A9 1.93413 0.00006 0.00061 0.00033 0.00094 1.93507 A10 1.98719 0.00004 0.00082 0.00009 0.00091 1.98810 A11 1.89400 -0.00006 -0.00045 0.00026 -0.00019 1.89381 A12 1.88760 -0.00000 -0.00009 -0.00028 -0.00037 1.88722 A13 1.90700 0.00003 -0.00045 0.00018 -0.00027 1.90673 A14 1.89098 0.00000 0.00079 -0.00032 0.00047 1.89145 A15 1.89520 -0.00001 -0.00069 0.00006 -0.00062 1.89457 A16 1.92457 -0.00005 -0.00016 -0.00012 -0.00028 1.92429 A17 1.94004 0.00009 0.00061 -0.00008 0.00053 1.94057 A18 1.91547 0.00001 0.00029 0.00011 0.00040 1.91587 A19 1.93114 0.00000 0.00003 0.00017 0.00020 1.93134 A20 1.88079 0.00002 -0.00011 -0.00001 -0.00012 1.88067 A21 1.87008 -0.00007 -0.00070 -0.00006 -0.00076 1.86932 A22 1.94129 0.00001 0.00008 0.00016 0.00024 1.94153 A23 1.86783 0.00002 0.00028 -0.00006 0.00023 1.86805 A24 1.89890 -0.00004 -0.00069 0.00005 -0.00064 1.89826 A25 1.93050 -0.00001 -0.00000 -0.00001 -0.00001 1.93049 A26 1.89300 0.00000 -0.00005 -0.00016 -0.00021 1.89279 A27 1.93240 0.00002 0.00038 0.00002 0.00040 1.93280 A28 1.84755 -0.00010 -0.00058 -0.00024 -0.00083 1.84673 A29 1.93394 0.00001 -0.00001 0.00017 0.00016 1.93409 A30 1.94627 0.00006 0.00046 0.00019 0.00065 1.94692 A31 1.89569 0.00002 0.00015 -0.00024 -0.00009 1.89560 A32 1.91885 0.00001 -0.00025 -0.00005 -0.00030 1.91855 A33 1.91971 -0.00000 0.00020 0.00015 0.00035 1.92006 A34 1.86668 -0.00014 -0.00075 -0.00007 -0.00081 1.86587 A35 1.88713 0.00003 0.00023 0.00004 0.00027 1.88740 A36 1.82439 0.00004 -0.00015 0.00052 0.00037 1.82476 A37 1.82717 -0.00013 -0.00072 -0.00005 -0.00077 1.82640 A38 1.86453 0.00006 0.00030 0.00006 0.00035 1.86489 A39 2.13863 0.00005 -0.00042 0.00058 0.00016 2.13879 A40 1.98834 0.00009 -0.00017 -0.00002 -0.00020 1.98814 A41 1.76419 -0.00031 -0.00133 -0.00020 -0.00150 1.76269 A42 1.85290 0.00013 0.00082 0.00014 0.00097 1.85387 A43 2.06545 0.00024 0.00196 0.00007 0.00204 2.06750 A44 1.99109 -0.00013 -0.00023 -0.00001 -0.00022 1.99087 A45 1.77172 -0.00003 -0.00134 0.00002 -0.00130 1.77042 A46 1.94428 0.00048 0.00422 0.00021 0.00444 1.94872 A47 1.90604 0.00002 0.00109 -0.00037 0.00072 1.90676 D1 -2.29830 0.00003 -0.00072 0.00152 0.00080 -2.29750 D2 -0.19147 0.00000 -0.00086 0.00113 0.00026 -0.19121 D3 1.92712 0.00002 -0.00042 0.00145 0.00102 1.92814 D4 0.88307 0.00002 -0.00063 0.00174 0.00110 0.88417 D5 2.98990 -0.00000 -0.00078 0.00134 0.00057 2.99047 D6 -1.17469 0.00002 -0.00034 0.00166 0.00132 -1.17337 D7 -3.11133 0.00013 0.00475 0.00082 0.00557 -3.10576 D8 -0.00871 0.00013 0.00466 0.00060 0.00526 -0.00345 D9 -2.72496 -0.00003 -0.00355 -0.00134 -0.00489 -2.72985 D10 1.43053 -0.00005 -0.00320 -0.00182 -0.00502 1.42551 D11 -0.62227 0.00000 -0.00209 -0.00189 -0.00397 -0.62625 D12 1.40130 0.00002 -0.00340 -0.00110 -0.00449 1.39681 D13 -0.72640 -0.00001 -0.00305 -0.00157 -0.00462 -0.73102 D14 -2.77920 0.00004 -0.00194 -0.00164 -0.00357 -2.78278 D15 -0.70276 -0.00002 -0.00387 -0.00134 -0.00521 -0.70797 D16 -2.83046 -0.00004 -0.00352 -0.00182 -0.00534 -2.83580 D17 1.39993 0.00001 -0.00241 -0.00188 -0.00429 1.39563 D18 0.44958 0.00000 0.00683 0.00139 0.00822 0.45780 D19 2.57764 0.00006 0.00699 0.00122 0.00821 2.58585 D20 -1.61960 0.00004 0.00693 0.00129 0.00822 -1.61138 D21 2.77911 0.00000 -0.00146 -0.00264 -0.00411 2.77501 D22 -1.35575 0.00003 -0.00111 -0.00257 -0.00367 -1.35942 D23 0.70983 0.00001 -0.00141 -0.00262 -0.00403 0.70580 D24 -1.38358 -0.00002 -0.00181 -0.00212 -0.00393 -1.38751 D25 0.76475 0.00000 -0.00146 -0.00204 -0.00350 0.76125 D26 2.83032 -0.00002 -0.00176 -0.00209 -0.00385 2.82647 D27 0.67833 -0.00002 -0.00243 -0.00213 -0.00456 0.67377 D28 2.82666 0.00001 -0.00208 -0.00205 -0.00412 2.82253 D29 -1.39096 -0.00002 -0.00238 -0.00210 -0.00448 -1.39544 D30 0.45338 -0.00001 -0.00040 0.00082 0.00042 0.45380 D31 -1.72259 -0.00004 -0.00083 0.00042 -0.00042 -1.72300 D32 2.50133 -0.00006 -0.00114 0.00066 -0.00047 2.50086 D33 3.06440 0.00002 -0.00101 0.00042 -0.00059 3.06380 D34 -1.10838 0.00003 -0.00079 0.00047 -0.00032 -1.10870 D35 0.98027 0.00004 -0.00056 0.00049 -0.00006 0.98021 D36 0.91088 -0.00005 -0.00170 0.00049 -0.00121 0.90967 D37 3.02129 -0.00005 -0.00148 0.00054 -0.00094 3.02035 D38 -1.17324 -0.00004 -0.00125 0.00056 -0.00069 -1.17393 D39 -1.12840 0.00002 -0.00081 0.00047 -0.00034 -1.12874 D40 0.98201 0.00002 -0.00059 0.00052 -0.00007 0.98194 D41 3.07066 0.00003 -0.00036 0.00055 0.00019 3.07084 D42 -0.73443 -0.00001 -0.00075 0.00095 0.00020 -0.73423 D43 1.41013 -0.00001 -0.00050 0.00086 0.00036 1.41048 D44 -2.82718 -0.00003 -0.00103 0.00090 -0.00012 -2.82730 D45 3.09407 0.00002 0.00016 0.00077 0.00093 3.09500 D46 1.04198 0.00004 0.00033 0.00111 0.00144 1.04342 D47 -1.10270 -0.00000 -0.00024 0.00066 0.00042 -1.10228 D48 1.02087 -0.00001 -0.00024 0.00074 0.00050 1.02137 D49 -1.03121 0.00002 -0.00007 0.00108 0.00101 -1.03020 D50 3.10729 -0.00003 -0.00064 0.00063 -0.00001 3.10728 D51 -1.10148 -0.00002 -0.00067 0.00082 0.00015 -1.10133 D52 3.12962 0.00000 -0.00050 0.00116 0.00066 3.13028 D53 0.98494 -0.00004 -0.00107 0.00071 -0.00037 0.98458 D54 -3.05416 -0.00005 -0.00449 -0.00101 -0.00549 -3.05966 D55 -0.93692 -0.00004 -0.00422 -0.00085 -0.00506 -0.94199 D56 1.16203 -0.00003 -0.00403 -0.00104 -0.00508 1.15696 D57 3.06015 0.00002 0.00310 -0.00094 0.00216 3.06231 D58 -1.14551 -0.00002 0.00284 -0.00100 0.00185 -1.14367 D59 0.95579 0.00000 0.00303 -0.00099 0.00204 0.95783 D60 -3.12787 0.00005 -0.00386 0.00098 -0.00287 -3.13074 D61 0.92075 -0.00008 -0.00527 0.00105 -0.00422 0.91653 D62 -0.92188 0.00003 -0.00360 0.00106 -0.00255 -0.92444 D63 3.08840 -0.00002 -0.00673 0.00217 -0.00456 3.08384 D64 0.90484 -0.00003 -0.00666 0.00231 -0.00436 0.90048 D65 -1.28834 0.00001 -0.00661 0.00227 -0.00432 -1.29266 D66 -1.80818 -0.00012 0.01359 -0.00184 0.01173 -1.79645 D67 0.39613 -0.00001 0.01383 -0.00177 0.01206 0.40819 D68 2.63782 0.00018 0.01518 -0.00167 0.01354 2.65136 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019557 0.001800 NO RMS Displacement 0.004773 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530112 0.000000 3 C 2.522602 1.546730 0.000000 4 C 3.883595 2.593486 1.547227 0.000000 5 C 4.934634 3.901249 2.531611 1.538512 0.000000 6 C 6.289473 5.101285 3.888917 2.526457 1.522663 7 O 1.359509 2.393908 3.567387 4.918923 6.082841 8 O 1.206000 2.431061 2.974636 4.301554 5.061297 9 O 2.458849 1.420928 2.401198 3.160164 4.599256 10 O 3.117107 2.414700 1.427221 2.426267 3.113537 11 O 4.636836 3.190300 2.446962 1.417281 2.431911 12 O 4.836256 4.126168 2.897345 2.380056 1.420390 13 O 7.271926 6.250570 4.906016 3.763034 2.375510 14 P 8.824201 7.736069 6.439265 5.185682 3.916456 15 O 9.759194 8.809168 7.433241 6.338006 4.921625 16 O 9.000189 7.839521 6.758164 5.360943 4.367065 17 O 9.284707 8.058316 6.793266 5.474385 4.437243 18 H 2.115215 1.100615 2.172802 2.696957 4.025789 19 H 2.559333 2.153585 1.092611 2.157169 2.587690 20 H 4.005022 2.705704 2.178293 1.096799 2.144553 21 H 5.151496 4.240062 2.721843 2.162029 1.102719 22 H 6.430646 5.206930 4.229378 2.778811 2.167984 23 H 6.676875 5.374291 4.209981 2.815572 2.175028 24 H 1.889937 3.229245 4.286350 5.702986 6.757243 25 H 2.423105 1.954599 3.187746 4.094879 5.517363 26 H 3.053184 2.287784 1.921999 2.865950 3.848315 27 H 4.604602 3.291782 2.427286 1.912230 2.719608 28 H 5.727607 5.078488 3.788904 3.223032 1.939327 29 H 9.955442 8.777845 7.717977 6.301411 5.330288 30 H 9.794262 8.620778 7.281546 6.071202 4.959082 6 7 8 9 10 6 C 0.000000 7 O 7.405816 0.000000 8 O 6.470647 2.258570 0.000000 9 O 5.626969 2.596655 3.596640 0.000000 10 O 4.419464 3.788161 3.686808 2.622342 0.000000 11 O 2.858416 5.395850 5.312485 3.112244 2.717392 12 O 2.420442 6.130708 4.630857 5.167905 3.769243 13 O 1.455092 8.451901 7.272752 6.890534 5.323850 14 P 2.677282 9.990265 8.844710 8.287878 6.814024 15 O 3.935975 10.963390 9.645672 9.454533 7.740697 16 O 2.978693 10.183396 9.040586 8.412816 7.393148 17 O 3.109125 10.320798 9.496967 8.340145 6.941991 18 H 5.047087 3.016988 2.765692 2.084402 3.342208 19 H 4.068704 3.795482 2.532159 3.307196 2.054995 20 H 2.777715 5.083326 4.370047 3.399867 3.351339 21 H 2.144108 6.206636 5.291950 4.805999 2.781262 22 H 1.094279 7.573064 6.597560 5.788531 5.021142 23 H 1.091473 7.665488 7.023310 5.628744 4.489825 24 H 8.137188 0.975738 2.305911 3.569042 4.487433 25 H 6.583549 2.058091 3.627941 0.970807 3.325683 26 H 5.027511 3.409800 3.891685 1.969954 0.977720 27 H 3.344246 5.247626 5.321137 3.047419 2.154537 28 H 2.518960 7.023703 5.434534 6.097047 4.493891 29 H 3.916821 11.132378 9.997893 9.317578 8.335474 30 H 3.794566 10.806537 9.990395 8.875813 7.273724 11 12 13 14 15 11 O 0.000000 12 O 3.633664 0.000000 13 O 4.213673 2.763239 0.000000 14 P 5.408665 4.296273 1.597002 0.000000 15 O 6.685279 5.048534 2.575408 1.474320 0.000000 16 O 5.598806 4.620610 2.477663 1.614058 2.654567 17 O 5.270242 5.236800 2.577830 1.626083 2.602536 18 H 3.394439 4.103296 6.243239 7.661333 8.783896 19 H 3.346956 2.417520 4.836063 6.422918 7.256695 20 H 2.031265 2.568892 4.057167 5.375130 6.581209 21 H 2.739667 2.083963 2.621700 4.122887 4.962982 22 H 3.182271 2.688738 2.081103 2.970656 4.287720 23 H 2.580260 3.371856 2.095493 2.913977 4.258671 24 H 6.285698 6.655415 9.100582 10.665178 11.564770 25 H 4.074672 5.986216 7.833740 9.247176 10.399701 26 H 2.806091 4.588909 6.065566 7.502038 8.514656 27 H 0.974461 3.963739 4.534580 5.764025 6.944134 28 H 4.343392 0.971385 2.309251 3.752941 4.288355 29 H 6.463382 5.577097 3.359008 2.169191 2.862994 30 H 5.844265 5.758165 3.089845 2.151892 2.622540 16 17 18 19 20 16 O 0.000000 17 O 2.508035 0.000000 18 H 7.542776 8.071882 0.000000 19 H 6.790708 7.009932 2.614567 0.000000 20 H 5.225668 5.788601 2.348218 2.624219 0.000000 21 H 4.922809 4.475036 4.619595 2.767872 3.052793 22 H 2.652447 3.539765 4.918831 4.405833 2.582279 23 H 3.302450 2.727733 5.409477 4.615582 3.209285 24 H 10.885394 11.078782 3.775918 4.313589 5.855843 25 H 9.354078 9.310262 2.541688 3.954550 4.263989 26 H 7.996137 7.493692 3.284013 2.760905 3.671898 27 H 6.187102 5.528180 3.783879 3.355234 2.795131 28 H 4.236801 4.883055 5.072704 3.256701 3.441011 29 H 0.971245 2.798487 8.453448 7.761548 6.139074 30 H 3.323095 0.971852 8.730931 7.468146 6.505701 21 22 23 24 25 21 H 0.000000 22 H 3.064314 0.000000 23 H 2.472714 1.790587 0.000000 24 H 6.849941 8.310620 8.464474 0.000000 25 H 5.701379 6.718188 6.599417 3.011066 0.000000 26 H 3.606061 5.550174 4.962789 4.205072 2.599191 27 H 2.632145 3.898474 2.977554 6.119182 3.971478 28 H 2.352710 2.869424 3.521091 7.506426 6.924296 29 H 5.851346 3.573669 4.124896 11.841795 10.258663 30 H 4.795907 4.375828 3.387225 11.543557 9.839569 26 27 28 29 30 26 H 0.000000 27 H 2.197900 0.000000 28 H 5.367434 4.626234 0.000000 29 H 8.921190 7.052765 5.154067 0.000000 30 H 7.849273 5.961774 5.329476 3.517441 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555985 -0.783585 0.176110 2 6 0 -3.455944 0.204269 0.570188 3 6 0 -2.189479 -0.040562 -0.283333 4 6 0 -0.882465 0.460456 0.375914 5 6 0 0.332644 -0.255077 -0.239344 6 6 0 1.638086 0.298824 0.315197 7 8 0 -5.745712 -0.157839 -0.027003 8 8 0 -4.414546 -1.978429 0.093774 9 8 0 -3.845146 1.559865 0.397219 10 8 0 -2.359751 0.608282 -1.543082 11 8 0 -0.751494 1.866059 0.250163 12 8 0 0.203518 -1.635250 0.070425 13 8 0 2.695284 -0.496672 -0.290453 14 15 0 4.244458 -0.182347 -0.063134 15 8 0 5.151366 -1.099221 -0.777613 16 8 0 4.315023 -0.131721 1.548587 17 8 0 4.450590 1.384932 -0.444307 18 1 0 -3.226312 -0.006123 1.625819 19 1 0 -2.098162 -1.115641 -0.455577 20 1 0 -0.896978 0.232518 1.448668 21 1 0 0.322168 -0.097123 -1.330642 22 1 0 1.684155 0.172028 1.401129 23 1 0 1.769366 1.350939 0.056098 24 1 0 -6.398251 -0.851229 -0.240235 25 1 0 -4.812132 1.608143 0.468454 26 1 0 -2.986582 1.336365 -1.361654 27 1 0 -1.031993 2.058930 -0.662906 28 1 0 1.008078 -2.072929 -0.253164 29 1 0 5.223790 0.003640 1.863446 30 1 0 4.861775 1.449691 -1.322504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242428 0.1384789 0.1322144 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7871410408 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008773 A.U. after 8 cycles Convg = 0.9768D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000227128 RMS 0.000027613 Step number 48 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.96D+00 RLast= 3.62D-02 DXMaxT set to 4.29D-01 Eigenvalues --- 0.00044 0.00088 0.00169 0.00302 0.00315 Eigenvalues --- 0.00328 0.00433 0.00456 0.00934 0.01009 Eigenvalues --- 0.01310 0.01779 0.03086 0.03417 0.03921 Eigenvalues --- 0.04480 0.04615 0.04704 0.04989 0.05102 Eigenvalues --- 0.05532 0.05587 0.05767 0.06063 0.06571 Eigenvalues --- 0.07328 0.07356 0.07906 0.08503 0.10783 Eigenvalues --- 0.11622 0.13624 0.14198 0.15274 0.15473 Eigenvalues --- 0.16014 0.16067 0.16317 0.16560 0.16990 Eigenvalues --- 0.17298 0.17988 0.18627 0.19223 0.19546 Eigenvalues --- 0.20040 0.20521 0.20969 0.21491 0.22579 Eigenvalues --- 0.22831 0.23519 0.24955 0.25795 0.27472 Eigenvalues --- 0.28491 0.30834 0.31890 0.34074 0.34241 Eigenvalues --- 0.34268 0.34382 0.34441 0.34690 0.36259 Eigenvalues --- 0.38852 0.40890 0.42245 0.42380 0.44115 Eigenvalues --- 0.47452 0.51328 0.51414 0.52034 0.52279 Eigenvalues --- 0.54606 0.70895 0.72362 0.77412 0.78162 Eigenvalues --- 0.93203 0.96658 0.97922 1.017441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.129 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23875 0.09459 -0.31246 0.08070 -0.36075 DIIS coeff's: 0.18114 0.18395 -0.02910 -0.13852 0.13585 DIIS coeff's: -0.03817 -0.05276 0.01559 0.02049 -0.01930 Cosine: 0.502 > 0.500 Length: 1.840 GDIIS step was calculated using 15 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00369442 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89149 -0.00000 -0.00011 0.00004 -0.00007 2.89143 R2 2.56910 0.00005 -0.00006 0.00010 0.00004 2.56914 R3 2.27901 0.00003 0.00006 -0.00002 0.00005 2.27906 R4 2.92290 -0.00005 -0.00030 -0.00009 -0.00038 2.92252 R5 2.68517 -0.00003 -0.00004 -0.00008 -0.00012 2.68505 R6 2.07986 0.00001 0.00005 0.00001 0.00005 2.07991 R7 2.92384 0.00002 -0.00000 0.00017 0.00017 2.92400 R8 2.69706 -0.00001 0.00033 -0.00009 0.00024 2.69730 R9 2.06474 0.00000 -0.00001 -0.00001 -0.00002 2.06472 R10 2.90737 -0.00001 0.00007 -0.00005 0.00002 2.90739 R11 2.67827 -0.00002 -0.00003 -0.00006 -0.00008 2.67819 R12 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 R13 2.87742 -0.00002 -0.00003 -0.00002 -0.00006 2.87736 R14 2.68415 -0.00001 -0.00022 0.00010 -0.00012 2.68403 R15 2.08384 -0.00000 0.00007 -0.00003 0.00004 2.08387 R16 2.74973 0.00011 0.00032 0.00005 0.00037 2.75010 R17 2.06789 -0.00000 -0.00005 0.00002 -0.00003 2.06786 R18 2.06258 0.00000 -0.00005 0.00002 -0.00003 2.06255 R19 1.84388 0.00001 0.00003 0.00002 0.00004 1.84392 R20 1.83456 -0.00001 -0.00001 -0.00001 -0.00002 1.83454 R21 1.84762 -0.00003 -0.00006 -0.00000 -0.00007 1.84756 R22 1.84146 0.00001 0.00002 0.00001 0.00003 1.84150 R23 1.83565 -0.00001 -0.00004 0.00001 -0.00002 1.83563 R24 3.01790 0.00023 -0.00010 0.00021 0.00011 3.01801 R25 2.78606 0.00001 -0.00012 0.00004 -0.00008 2.78598 R26 3.05013 -0.00011 -0.00005 -0.00007 -0.00013 3.05000 R27 3.07285 -0.00005 0.00016 0.00001 0.00017 3.07303 R28 1.83539 -0.00003 0.00003 -0.00003 -0.00000 1.83539 R29 1.83653 0.00001 0.00009 -0.00002 0.00006 1.83660 A1 1.95031 0.00000 -0.00006 0.00007 0.00002 1.95032 A2 2.18084 -0.00001 0.00001 -0.00013 -0.00012 2.18072 A3 2.15130 0.00001 0.00004 0.00006 0.00011 2.15141 A4 1.92234 -0.00000 0.00002 -0.00010 -0.00008 1.92226 A5 1.96888 0.00001 0.00009 -0.00002 0.00008 1.96896 A6 1.84794 -0.00001 -0.00007 -0.00007 -0.00014 1.84780 A7 1.88401 -0.00001 -0.00003 -0.00007 -0.00010 1.88391 A8 1.90517 -0.00001 -0.00015 0.00003 -0.00012 1.90505 A9 1.93507 0.00001 0.00013 0.00022 0.00035 1.93542 A10 1.98810 0.00003 0.00028 0.00010 0.00039 1.98849 A11 1.89381 -0.00001 -0.00016 0.00000 -0.00016 1.89364 A12 1.88722 -0.00000 -0.00005 0.00007 0.00002 1.88724 A13 1.90673 -0.00002 -0.00012 -0.00005 -0.00017 1.90656 A14 1.89145 0.00000 0.00026 -0.00010 0.00016 1.89161 A15 1.89457 0.00000 -0.00023 -0.00003 -0.00026 1.89432 A16 1.92429 -0.00001 -0.00012 -0.00006 -0.00019 1.92411 A17 1.94057 0.00001 0.00009 0.00005 0.00014 1.94071 A18 1.91587 -0.00000 0.00016 -0.00007 0.00009 1.91596 A19 1.93134 -0.00001 -0.00002 -0.00007 -0.00009 1.93125 A20 1.88067 0.00001 -0.00006 0.00006 -0.00000 1.88066 A21 1.86932 0.00000 -0.00004 0.00011 0.00007 1.86939 A22 1.94153 0.00001 0.00003 0.00006 0.00009 1.94162 A23 1.86805 -0.00001 -0.00006 -0.00003 -0.00009 1.86797 A24 1.89826 0.00000 -0.00011 0.00013 0.00002 1.89828 A25 1.93049 -0.00000 0.00002 -0.00001 0.00001 1.93049 A26 1.89279 -0.00001 -0.00001 -0.00012 -0.00013 1.89266 A27 1.93280 0.00001 0.00013 -0.00002 0.00011 1.93291 A28 1.84673 -0.00001 -0.00022 0.00004 -0.00018 1.84655 A29 1.93409 0.00001 0.00001 0.00008 0.00009 1.93419 A30 1.94692 0.00000 0.00015 0.00002 0.00016 1.94709 A31 1.89560 -0.00000 -0.00015 -0.00006 -0.00020 1.89539 A32 1.91855 0.00000 0.00007 -0.00013 -0.00006 1.91849 A33 1.92006 0.00000 0.00011 0.00005 0.00016 1.92022 A34 1.86587 -0.00002 -0.00015 -0.00007 -0.00022 1.86565 A35 1.88740 0.00000 -0.00003 0.00008 0.00005 1.88745 A36 1.82476 -0.00005 -0.00030 0.00001 -0.00029 1.82448 A37 1.82640 -0.00001 -0.00020 0.00009 -0.00012 1.82629 A38 1.86489 -0.00001 0.00011 -0.00007 0.00004 1.86493 A39 2.13879 -0.00005 0.00027 -0.00030 -0.00003 2.13877 A40 1.98814 -0.00001 0.00057 -0.00033 0.00026 1.98839 A41 1.76269 0.00000 -0.00152 -0.00008 -0.00159 1.76110 A42 1.85387 -0.00001 0.00048 0.00012 0.00060 1.85447 A43 2.06750 -0.00001 0.00097 0.00009 0.00105 2.06855 A44 1.99087 -0.00001 -0.00087 0.00002 -0.00085 1.99002 A45 1.77042 0.00004 0.00027 0.00022 0.00050 1.77092 A46 1.94872 0.00000 0.00164 -0.00008 0.00156 1.95028 A47 1.90676 0.00002 0.00005 -0.00011 -0.00006 1.90670 D1 -2.29750 0.00001 0.00153 0.00077 0.00230 -2.29520 D2 -0.19121 0.00001 0.00157 0.00060 0.00217 -0.18903 D3 1.92814 0.00002 0.00174 0.00082 0.00255 1.93070 D4 0.88417 0.00001 0.00146 0.00075 0.00220 0.88638 D5 2.99047 0.00000 0.00149 0.00058 0.00208 2.99255 D6 -1.17337 0.00002 0.00166 0.00080 0.00246 -1.17091 D7 -3.10576 0.00003 0.00129 0.00018 0.00147 -3.10429 D8 -0.00345 0.00003 0.00136 0.00020 0.00156 -0.00189 D9 -2.72985 -0.00000 -0.00113 -0.00073 -0.00186 -2.73171 D10 1.42551 0.00001 -0.00104 -0.00074 -0.00178 1.42373 D11 -0.62625 0.00001 -0.00065 -0.00074 -0.00139 -0.62764 D12 1.39681 -0.00001 -0.00123 -0.00061 -0.00184 1.39497 D13 -0.73102 0.00000 -0.00115 -0.00061 -0.00176 -0.73278 D14 -2.78278 0.00001 -0.00076 -0.00062 -0.00137 -2.78415 D15 -0.70797 -0.00002 -0.00128 -0.00085 -0.00214 -0.71011 D16 -2.83580 -0.00001 -0.00120 -0.00086 -0.00205 -2.83785 D17 1.39563 0.00000 -0.00081 -0.00086 -0.00167 1.39396 D18 0.45780 0.00002 0.00067 0.00130 0.00197 0.45977 D19 2.58585 0.00002 0.00073 0.00112 0.00186 2.58771 D20 -1.61138 0.00002 0.00061 0.00125 0.00186 -1.60952 D21 2.77501 0.00001 -0.00099 -0.00108 -0.00207 2.77294 D22 -1.35942 0.00000 -0.00104 -0.00118 -0.00223 -1.36165 D23 0.70580 0.00001 -0.00094 -0.00107 -0.00200 0.70379 D24 -1.38751 0.00000 -0.00110 -0.00104 -0.00214 -1.38965 D25 0.76125 -0.00001 -0.00115 -0.00115 -0.00230 0.75895 D26 2.82647 -0.00000 -0.00104 -0.00103 -0.00208 2.82439 D27 0.67377 -0.00000 -0.00129 -0.00116 -0.00246 0.67132 D28 2.82253 -0.00001 -0.00135 -0.00126 -0.00261 2.81992 D29 -1.39544 -0.00001 -0.00124 -0.00115 -0.00239 -1.39783 D30 0.45380 0.00001 0.00091 0.00012 0.00103 0.45483 D31 -1.72300 -0.00001 0.00075 0.00002 0.00077 -1.72223 D32 2.50086 -0.00000 0.00064 0.00018 0.00082 2.50168 D33 3.06380 0.00000 -0.00009 -0.00032 -0.00041 3.06339 D34 -1.10870 0.00000 -0.00009 -0.00032 -0.00041 -1.10911 D35 0.98021 0.00001 -0.00003 -0.00029 -0.00032 0.97989 D36 0.90967 -0.00000 -0.00010 -0.00029 -0.00039 0.90928 D37 3.02035 -0.00000 -0.00010 -0.00028 -0.00038 3.01996 D38 -1.17393 -0.00000 -0.00004 -0.00025 -0.00029 -1.17422 D39 -1.12874 -0.00000 -0.00001 -0.00041 -0.00041 -1.12916 D40 0.98194 -0.00000 -0.00001 -0.00040 -0.00041 0.98153 D41 3.07084 0.00000 0.00005 -0.00038 -0.00032 3.07052 D42 -0.73423 0.00001 0.00025 0.00049 0.00074 -0.73349 D43 1.41048 0.00000 0.00014 0.00039 0.00052 1.41101 D44 -2.82730 0.00000 0.00003 0.00048 0.00051 -2.82679 D45 3.09500 -0.00001 -0.00020 0.00014 -0.00007 3.09493 D46 1.04342 0.00000 0.00009 0.00014 0.00023 1.04365 D47 -1.10228 -0.00001 -0.00017 0.00001 -0.00016 -1.10243 D48 1.02137 0.00000 -0.00016 0.00014 -0.00002 1.02135 D49 -1.03020 0.00001 0.00013 0.00015 0.00028 -1.02992 D50 3.10728 -0.00000 -0.00013 0.00002 -0.00011 3.10717 D51 -1.10133 -0.00000 -0.00033 0.00026 -0.00007 -1.10140 D52 3.13028 0.00001 -0.00004 0.00026 0.00023 3.13050 D53 0.98458 -0.00000 -0.00029 0.00013 -0.00016 0.98441 D54 -3.05966 -0.00001 -0.00105 -0.00049 -0.00154 -3.06120 D55 -0.94199 -0.00000 -0.00104 -0.00045 -0.00149 -0.94347 D56 1.15696 -0.00001 -0.00095 -0.00062 -0.00157 1.15538 D57 3.06231 -0.00001 -0.00329 -0.00039 -0.00367 3.05863 D58 -1.14367 -0.00001 -0.00346 -0.00030 -0.00376 -1.14743 D59 0.95783 -0.00001 -0.00337 -0.00036 -0.00373 0.95409 D60 -3.13074 0.00001 0.00361 0.00033 0.00395 -3.12679 D61 0.91653 0.00003 0.00317 0.00047 0.00363 0.92016 D62 -0.92444 -0.00001 0.00325 0.00022 0.00349 -0.92095 D63 3.08384 -0.00000 0.01695 0.00040 0.01733 3.10117 D64 0.90048 0.00001 0.01677 0.00084 0.01762 0.91810 D65 -1.29266 -0.00000 0.01707 0.00057 0.01765 -1.27501 D66 -1.79645 -0.00001 0.00014 -0.00049 -0.00035 -1.79681 D67 0.40819 -0.00003 0.00067 -0.00081 -0.00015 0.40804 D68 2.65136 -0.00002 0.00154 -0.00052 0.00102 2.65238 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.022251 0.001800 NO RMS Displacement 0.003693 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530077 0.000000 3 C 2.522339 1.546529 0.000000 4 C 3.884055 2.593718 1.547316 0.000000 5 C 4.934207 3.900834 2.531527 1.538524 0.000000 6 C 6.289611 5.101343 3.888899 2.526518 1.522631 7 O 1.359532 2.393909 3.566282 4.918477 6.081735 8 O 1.206024 2.430976 2.975124 4.302843 5.061451 9 O 2.458830 1.420866 2.400899 3.159193 4.598783 10 O 3.115677 2.414494 1.427350 2.426296 3.114663 11 O 4.637818 3.191990 2.447114 1.417236 2.431806 12 O 4.835558 4.124692 2.897324 2.379940 1.420328 13 O 7.271395 6.250195 4.905880 3.763135 2.375478 14 P 8.824260 7.736171 6.439013 5.185835 3.916336 15 O 9.759060 8.809113 7.432889 6.338204 4.921598 16 O 9.002050 7.840821 6.758938 5.361869 4.367068 17 O 9.282625 8.056712 6.790923 5.472599 4.435759 18 H 2.115099 1.100643 2.172559 2.697929 4.025120 19 H 2.559520 2.153416 1.092603 2.157361 2.586821 20 H 4.006174 2.705512 2.178435 1.096798 2.144559 21 H 5.150324 4.239795 2.721572 2.162068 1.102739 22 H 6.431655 5.207187 4.229709 2.779068 2.168011 23 H 6.677305 5.375152 4.210089 2.815849 2.175103 24 H 1.889826 3.229141 4.285671 5.702897 6.756462 25 H 2.423633 1.954571 3.187888 4.094073 5.517086 26 H 3.051795 2.287595 1.921886 2.865408 3.849040 27 H 4.604659 3.293285 2.427080 1.912122 2.719679 28 H 5.726110 5.076737 3.788389 3.223002 1.939291 29 H 9.956032 8.776115 7.716286 6.298506 5.328787 30 H 9.790509 8.617868 7.277906 6.068415 4.956882 6 7 8 9 10 6 C 0.000000 7 O 7.405192 0.000000 8 O 6.471456 2.258677 0.000000 9 O 5.626387 2.596460 3.596705 0.000000 10 O 4.420020 3.785023 3.686334 2.622692 0.000000 11 O 2.858188 5.395741 5.313972 3.112805 2.716425 12 O 2.420371 6.129676 4.630940 5.166466 3.771057 13 O 1.455289 8.450746 7.272638 6.890190 5.324917 14 P 2.677485 9.989370 8.845543 8.287270 6.813714 15 O 3.936299 10.962146 9.646433 9.453804 7.740036 16 O 2.978541 10.184583 9.043335 8.412788 7.393658 17 O 3.108382 10.317432 9.495689 8.337770 6.939104 18 H 5.047549 3.017977 2.764619 2.084614 3.342304 19 H 4.068179 3.795020 2.533189 3.307144 2.054915 20 H 2.777995 5.083679 4.372413 3.397296 3.351182 21 H 2.143999 6.204736 5.290916 4.806682 2.782696 22 H 1.094263 7.573394 6.599532 5.787328 5.021724 23 H 1.091455 7.665007 7.024236 5.629069 4.489965 24 H 8.136864 0.975761 2.305850 3.568973 4.484956 25 H 6.582991 2.059012 3.628391 0.970795 3.326568 26 H 5.027695 3.406572 3.891194 1.970443 0.977684 27 H 3.344215 5.246445 5.321485 3.049093 2.153110 28 H 2.519554 7.021884 5.433502 6.095632 4.495184 29 H 3.913173 11.131216 10.001431 9.312094 8.332369 30 H 3.793497 10.801284 9.987415 8.872380 7.269385 11 12 13 14 15 11 O 0.000000 12 O 3.633449 0.000000 13 O 4.213654 2.763070 0.000000 14 P 5.407818 4.297263 1.597061 0.000000 15 O 6.684016 5.050440 2.575638 1.474279 0.000000 16 O 5.598984 4.621185 2.476028 1.613992 2.655306 17 O 5.267312 5.236485 2.578533 1.626175 2.601865 18 H 3.398168 4.100204 6.242661 7.662161 8.784500 19 H 3.346798 2.417376 4.834975 6.422147 7.255890 20 H 2.031275 2.568580 4.057430 5.376446 6.582997 21 H 2.739720 2.084000 2.621527 4.121442 4.960988 22 H 3.182162 2.688632 2.081114 2.972279 4.289890 23 H 2.580308 3.371837 2.095608 2.912669 4.256983 24 H 6.285790 6.654835 9.099662 10.664599 11.563895 25 H 4.075123 5.985014 7.833488 9.246642 10.399156 26 H 2.805021 4.589898 6.066424 7.501499 8.513783 27 H 0.974479 3.963724 4.534775 5.762709 6.942024 28 H 4.343306 0.971373 2.309598 3.754722 4.291067 29 H 6.456274 5.580234 3.358574 2.170176 2.870951 30 H 5.840188 5.757417 3.090669 2.151959 2.621517 16 17 18 19 20 16 O 0.000000 17 O 2.508566 0.000000 18 H 7.544960 8.071761 0.000000 19 H 6.791316 7.007055 2.613650 0.000000 20 H 5.227804 5.787990 2.348822 2.625444 0.000000 21 H 4.921733 4.472441 4.619083 2.765814 3.052818 22 H 2.653841 3.540236 4.919569 4.406298 2.582823 23 H 3.301456 2.725255 5.411478 4.614919 3.209853 24 H 10.886950 11.075667 3.776148 4.313573 5.856610 25 H 9.354012 9.307870 2.541230 3.955148 4.261453 26 H 7.996244 7.490660 3.284302 2.760849 3.670676 27 H 6.186875 5.524725 3.787116 3.354226 2.795034 28 H 4.237920 4.883844 5.069557 3.255453 3.441192 29 H 0.971244 2.791417 8.453012 7.762080 6.137761 30 H 3.323739 0.971885 8.729591 7.463830 6.504259 21 22 23 24 25 21 H 0.000000 22 H 3.064272 0.000000 23 H 2.472653 1.790658 0.000000 24 H 6.848238 8.311333 8.464193 0.000000 25 H 5.702373 6.716882 6.599716 3.011925 0.000000 26 H 3.607649 5.550038 4.962887 4.202609 2.600192 27 H 2.632402 3.898520 2.977729 6.118158 3.973071 28 H 2.352192 2.870263 3.521503 7.504917 6.923069 29 H 5.848609 3.571400 4.116495 11.841984 10.253253 30 H 4.792317 4.376070 3.384324 11.538499 9.836145 26 27 28 29 30 26 H 0.000000 27 H 2.197113 0.000000 28 H 5.368174 4.626121 0.000000 29 H 8.916335 7.045375 5.159911 0.000000 30 H 7.844903 5.956915 5.329913 3.512646 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556096 -0.783247 0.174292 2 6 0 -3.455936 0.203502 0.570662 3 6 0 -2.189267 -0.040473 -0.282436 4 6 0 -0.882332 0.461076 0.376775 5 6 0 0.332636 -0.256221 -0.236734 6 6 0 1.638215 0.298122 0.316956 7 8 0 -5.744809 -0.156338 -0.031317 8 8 0 -4.415498 -1.978231 0.092199 9 8 0 -3.844331 1.559503 0.399585 10 8 0 -2.359761 0.608629 -1.542169 11 8 0 -0.750364 1.866325 0.248643 12 8 0 0.202723 -1.635632 0.075804 13 8 0 2.695097 -0.499418 -0.287029 14 15 0 4.244473 -0.182649 -0.064105 15 8 0 5.151069 -1.098634 -0.780035 16 8 0 4.316633 -0.130503 1.547429 17 8 0 4.448429 1.384419 -0.447701 18 1 0 -3.226939 -0.009019 1.626034 19 1 0 -2.097527 -1.115426 -0.455181 20 1 0 -0.897470 0.234939 1.449901 21 1 0 0.322588 -0.100374 -1.328358 22 1 0 1.684193 0.173307 1.403105 23 1 0 1.770304 1.349593 0.055740 24 1 0 -6.397733 -0.849393 -0.244563 25 1 0 -4.811182 1.608466 0.472011 26 1 0 -2.986293 1.336784 -1.360191 27 1 0 -1.030814 2.057747 -0.664764 28 1 0 1.006492 -2.074639 -0.247916 29 1 0 5.222715 0.021858 1.862260 30 1 0 4.857746 1.448382 -1.326864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241929 0.1384924 0.1322275 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.8134802620 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1330.10008721 A.U. after 9 cycles Convg = 0.6512D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000257316 RMS 0.000040884 Step number 49 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.81D+00 RLast= 3.39D-02 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00048 0.00087 0.00169 0.00297 0.00322 Eigenvalues --- 0.00357 0.00419 0.00466 0.00895 0.00937 Eigenvalues --- 0.01313 0.01797 0.03090 0.03419 0.03907 Eigenvalues --- 0.04481 0.04616 0.04713 0.04992 0.05094 Eigenvalues --- 0.05526 0.05587 0.05763 0.06063 0.06591 Eigenvalues --- 0.07320 0.07358 0.07900 0.08503 0.11229 Eigenvalues --- 0.11624 0.13617 0.14197 0.15259 0.15629 Eigenvalues --- 0.16040 0.16091 0.16327 0.16584 0.16955 Eigenvalues --- 0.17319 0.17891 0.18678 0.19576 0.19945 Eigenvalues --- 0.20031 0.20590 0.21064 0.21557 0.22550 Eigenvalues --- 0.22803 0.23579 0.25475 0.26770 0.27468 Eigenvalues --- 0.28493 0.31304 0.32212 0.34076 0.34247 Eigenvalues --- 0.34268 0.34384 0.34443 0.34692 0.36279 Eigenvalues --- 0.38662 0.40919 0.42057 0.42322 0.43879 Eigenvalues --- 0.47341 0.51329 0.51389 0.51966 0.52277 Eigenvalues --- 0.54068 0.71181 0.72035 0.77378 0.78055 Eigenvalues --- 0.93212 0.96853 0.97943 1.016951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.393 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.43531 -0.49430 -0.15270 0.04683 0.29764 DIIS coeff's: -0.12208 0.08383 -0.12076 0.00604 0.07719 DIIS coeff's: -0.07679 0.02578 -0.01375 0.02796 0.00956 DIIS coeff's: -0.02974 Cosine: 0.885 > 0.500 Length: 0.912 GDIIS step was calculated using 16 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00159440 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89143 0.00002 0.00005 -0.00000 0.00005 2.89148 R2 2.56914 0.00003 0.00001 0.00001 0.00002 2.56916 R3 2.27906 -0.00001 0.00001 -0.00001 0.00001 2.27906 R4 2.92252 -0.00000 -0.00006 -0.00001 -0.00007 2.92245 R5 2.68505 -0.00002 -0.00007 -0.00002 -0.00009 2.68496 R6 2.07991 -0.00000 0.00003 -0.00002 0.00001 2.07992 R7 2.92400 0.00002 -0.00000 0.00014 0.00014 2.92414 R8 2.69730 -0.00002 0.00002 -0.00003 -0.00002 2.69729 R9 2.06472 0.00000 -0.00001 0.00001 0.00000 2.06472 R10 2.90739 -0.00001 -0.00004 0.00002 -0.00002 2.90737 R11 2.67819 -0.00002 -0.00006 0.00000 -0.00005 2.67813 R12 2.07265 -0.00000 0.00002 -0.00002 -0.00000 2.07265 R13 2.87736 -0.00000 -0.00002 0.00000 -0.00001 2.87734 R14 2.68403 0.00002 0.00002 0.00006 0.00008 2.68411 R15 2.08387 -0.00000 -0.00002 0.00001 -0.00001 2.08386 R16 2.75010 0.00000 0.00004 0.00002 0.00006 2.75015 R17 2.06786 0.00000 0.00002 0.00001 0.00002 2.06788 R18 2.06255 0.00000 0.00001 -0.00001 0.00001 2.06256 R19 1.84392 -0.00000 0.00003 -0.00000 0.00002 1.84394 R20 1.83454 -0.00000 -0.00002 0.00000 -0.00001 1.83452 R21 1.84756 0.00000 -0.00002 0.00000 -0.00001 1.84754 R22 1.84150 0.00001 -0.00001 0.00002 0.00001 1.84151 R23 1.83563 0.00000 -0.00001 0.00001 0.00000 1.83563 R24 3.01801 0.00020 0.00009 0.00012 0.00021 3.01822 R25 2.78598 0.00003 0.00005 0.00003 0.00008 2.78607 R26 3.05000 -0.00010 0.00014 -0.00013 0.00001 3.05001 R27 3.07303 -0.00008 -0.00013 -0.00005 -0.00018 3.07285 R28 1.83539 -0.00003 -0.00004 0.00000 -0.00003 1.83535 R29 1.83660 -0.00003 -0.00002 -0.00001 -0.00003 1.83656 A1 1.95032 0.00003 0.00006 0.00001 0.00007 1.95040 A2 2.18072 -0.00001 -0.00010 0.00003 -0.00008 2.18065 A3 2.15141 -0.00002 0.00003 -0.00002 0.00000 2.15142 A4 1.92226 -0.00001 0.00000 -0.00004 -0.00004 1.92222 A5 1.96896 0.00002 0.00007 -0.00002 0.00005 1.96901 A6 1.84780 -0.00000 -0.00009 0.00004 -0.00006 1.84774 A7 1.88391 -0.00001 -0.00007 -0.00006 -0.00012 1.88379 A8 1.90505 0.00000 -0.00003 0.00001 -0.00002 1.90503 A9 1.93542 0.00000 0.00011 0.00007 0.00019 1.93561 A10 1.98849 -0.00000 0.00003 -0.00001 0.00002 1.98851 A11 1.89364 0.00001 0.00003 0.00001 0.00004 1.89369 A12 1.88724 -0.00000 -0.00004 -0.00003 -0.00006 1.88718 A13 1.90656 -0.00000 -0.00004 0.00006 0.00002 1.90658 A14 1.89161 0.00000 -0.00001 -0.00002 -0.00003 1.89158 A15 1.89432 0.00000 0.00003 -0.00002 0.00001 1.89433 A16 1.92411 0.00000 -0.00000 -0.00003 -0.00003 1.92408 A17 1.94071 -0.00001 0.00003 -0.00002 0.00000 1.94071 A18 1.91596 0.00000 -0.00002 0.00001 -0.00001 1.91595 A19 1.93125 0.00001 -0.00008 0.00011 0.00003 1.93127 A20 1.88066 -0.00000 0.00005 -0.00007 -0.00002 1.88065 A21 1.86939 0.00000 0.00003 0.00000 0.00003 1.86942 A22 1.94162 0.00001 0.00001 0.00006 0.00008 1.94169 A23 1.86797 -0.00000 -0.00003 0.00005 0.00002 1.86799 A24 1.89828 0.00000 0.00005 -0.00002 0.00004 1.89832 A25 1.93049 -0.00000 -0.00003 -0.00001 -0.00004 1.93045 A26 1.89266 -0.00000 -0.00004 -0.00001 -0.00006 1.89260 A27 1.93291 -0.00000 0.00003 -0.00007 -0.00004 1.93287 A28 1.84655 0.00000 -0.00001 0.00000 -0.00001 1.84654 A29 1.93419 0.00001 0.00003 -0.00004 -0.00001 1.93418 A30 1.94709 -0.00001 0.00000 -0.00007 -0.00007 1.94702 A31 1.89539 -0.00001 -0.00006 0.00010 0.00004 1.89543 A32 1.91849 0.00001 -0.00003 0.00005 0.00001 1.91851 A33 1.92022 0.00000 0.00007 -0.00004 0.00003 1.92025 A34 1.86565 0.00000 -0.00007 0.00001 -0.00005 1.86560 A35 1.88745 0.00001 0.00001 0.00006 0.00007 1.88752 A36 1.82448 0.00001 0.00006 0.00003 0.00008 1.82456 A37 1.82629 -0.00001 0.00001 -0.00005 -0.00004 1.82624 A38 1.86493 -0.00001 -0.00008 0.00008 -0.00000 1.86493 A39 2.13877 -0.00007 -0.00004 -0.00028 -0.00032 2.13845 A40 1.98839 -0.00013 -0.00002 0.00003 0.00001 1.98840 A41 1.76110 0.00026 0.00074 0.00005 0.00078 1.76188 A42 1.85447 -0.00000 -0.00047 -0.00006 -0.00053 1.85394 A43 2.06855 -0.00005 -0.00071 -0.00004 -0.00075 2.06780 A44 1.99002 0.00011 0.00028 -0.00000 0.00028 1.99030 A45 1.77092 -0.00018 0.00024 0.00003 0.00026 1.77118 A46 1.95028 -0.00008 -0.00079 -0.00009 -0.00089 1.94939 A47 1.90670 -0.00001 -0.00010 -0.00001 -0.00011 1.90659 D1 -2.29520 0.00000 0.00012 0.00079 0.00091 -2.29429 D2 -0.18903 -0.00000 0.00008 0.00067 0.00075 -0.18828 D3 1.93070 0.00001 0.00020 0.00078 0.00098 1.93167 D4 0.88638 0.00001 0.00036 0.00051 0.00087 0.88725 D5 2.99255 -0.00000 0.00032 0.00039 0.00071 2.99326 D6 -1.17091 0.00001 0.00044 0.00049 0.00094 -1.16997 D7 -3.10429 0.00000 0.00045 -0.00016 0.00029 -3.10400 D8 -0.00189 0.00000 0.00021 0.00012 0.00032 -0.00157 D9 -2.73171 0.00000 -0.00022 -0.00037 -0.00059 -2.73230 D10 1.42373 0.00001 -0.00021 -0.00045 -0.00066 1.42307 D11 -0.62764 0.00000 -0.00025 -0.00041 -0.00066 -0.62830 D12 1.39497 -0.00000 -0.00026 -0.00028 -0.00055 1.39442 D13 -0.73278 -0.00000 -0.00026 -0.00036 -0.00061 -0.73339 D14 -2.78415 -0.00001 -0.00029 -0.00032 -0.00061 -2.78476 D15 -0.71011 -0.00000 -0.00035 -0.00034 -0.00069 -0.71080 D16 -2.83785 -0.00000 -0.00034 -0.00042 -0.00076 -2.83861 D17 1.39396 -0.00000 -0.00037 -0.00039 -0.00076 1.39320 D18 0.45977 0.00002 0.00113 0.00054 0.00167 0.46144 D19 2.58771 0.00001 0.00113 0.00043 0.00156 2.58927 D20 -1.60952 0.00001 0.00113 0.00045 0.00158 -1.60795 D21 2.77294 -0.00001 -0.00056 -0.00047 -0.00102 2.77191 D22 -1.36165 -0.00000 -0.00065 -0.00036 -0.00101 -1.36266 D23 0.70379 -0.00000 -0.00061 -0.00037 -0.00098 0.70282 D24 -1.38965 -0.00000 -0.00053 -0.00041 -0.00094 -1.39059 D25 0.75895 0.00000 -0.00062 -0.00031 -0.00093 0.75802 D26 2.82439 -0.00000 -0.00058 -0.00032 -0.00090 2.82350 D27 0.67132 -0.00000 -0.00052 -0.00042 -0.00094 0.67038 D28 2.81992 0.00000 -0.00061 -0.00031 -0.00092 2.81899 D29 -1.39783 0.00000 -0.00057 -0.00032 -0.00089 -1.39872 D30 0.45483 0.00000 -0.00014 0.00035 0.00021 0.45504 D31 -1.72223 0.00000 -0.00017 0.00031 0.00014 -1.72209 D32 2.50168 0.00000 -0.00015 0.00031 0.00016 2.50184 D33 3.06339 -0.00000 -0.00013 0.00014 0.00001 3.06341 D34 -1.10911 -0.00000 -0.00017 0.00019 0.00002 -1.10908 D35 0.97989 -0.00000 -0.00012 0.00013 0.00001 0.97990 D36 0.90928 0.00001 -0.00010 0.00011 0.00001 0.90929 D37 3.01996 0.00000 -0.00014 0.00017 0.00002 3.01999 D38 -1.17422 0.00000 -0.00009 0.00010 0.00001 -1.17421 D39 -1.12916 0.00000 -0.00012 0.00009 -0.00003 -1.12919 D40 0.98153 -0.00000 -0.00016 0.00014 -0.00002 0.98151 D41 3.07052 -0.00000 -0.00011 0.00008 -0.00003 3.07049 D42 -0.73349 0.00001 0.00034 0.00017 0.00051 -0.73298 D43 1.41101 0.00001 0.00030 0.00020 0.00049 1.41150 D44 -2.82679 0.00001 0.00033 0.00017 0.00050 -2.82629 D45 3.09493 -0.00000 0.00016 -0.00009 0.00007 3.09501 D46 1.04365 -0.00000 0.00023 -0.00020 0.00003 1.04369 D47 -1.10243 -0.00000 0.00012 -0.00007 0.00005 -1.10238 D48 1.02135 -0.00000 0.00021 -0.00019 0.00002 1.02138 D49 -1.02992 -0.00000 0.00028 -0.00029 -0.00002 -1.02994 D50 3.10717 -0.00000 0.00017 -0.00017 -0.00000 3.10717 D51 -1.10140 0.00000 0.00021 -0.00008 0.00013 -1.10127 D52 3.13050 0.00000 0.00028 -0.00019 0.00009 3.13059 D53 0.98441 0.00000 0.00017 -0.00006 0.00011 0.98452 D54 -3.06120 -0.00000 -0.00064 -0.00001 -0.00065 -3.06185 D55 -0.94347 0.00000 -0.00066 0.00009 -0.00057 -0.94404 D56 1.15538 -0.00000 -0.00071 0.00002 -0.00069 1.15469 D57 3.05863 -0.00001 0.00078 -0.00025 0.00053 3.05917 D58 -1.14743 -0.00000 0.00078 -0.00024 0.00054 -1.14689 D59 0.95409 -0.00000 0.00080 -0.00019 0.00061 0.95470 D60 -3.12679 -0.00001 -0.00047 0.00011 -0.00036 -3.12715 D61 0.92016 -0.00006 -0.00009 0.00010 0.00001 0.92016 D62 -0.92095 0.00004 -0.00048 0.00007 -0.00040 -0.92135 D63 3.10117 -0.00002 -0.00942 -0.00020 -0.00963 3.09155 D64 0.91810 -0.00003 -0.00956 -0.00025 -0.00980 0.90830 D65 -1.27501 0.00000 -0.00965 -0.00024 -0.00990 -1.28491 D66 -1.79681 0.00007 -0.00398 0.00016 -0.00381 -1.80062 D67 0.40804 -0.00003 -0.00416 0.00014 -0.00402 0.40403 D68 2.65238 -0.00015 -0.00471 0.00012 -0.00460 2.64778 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009102 0.001800 NO RMS Displacement 0.001594 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530104 0.000000 3 C 2.522297 1.546491 0.000000 4 C 3.884232 2.593765 1.547390 0.000000 5 C 4.934055 3.900640 2.531552 1.538513 0.000000 6 C 6.289634 5.101309 3.888978 2.526568 1.522624 7 O 1.359541 2.393998 3.565944 4.918371 6.081407 8 O 1.206027 2.430956 2.975339 4.303294 5.061450 9 O 2.458854 1.420820 2.400724 3.158758 4.598576 10 O 3.115254 2.414493 1.427342 2.426366 3.115279 11 O 4.638216 3.192609 2.447155 1.417207 2.431796 12 O 4.835168 4.124041 2.897353 2.379983 1.420370 13 O 7.271189 6.250009 4.905911 3.763185 2.375491 14 P 8.824091 7.735983 6.439084 5.185816 3.916375 15 O 9.759017 8.809078 7.433215 6.338406 4.921871 16 O 9.002650 7.841261 6.759728 5.362648 4.367833 17 O 9.281991 8.056188 6.790360 5.471919 4.435138 18 H 2.115084 1.100648 2.172519 2.698193 4.024688 19 H 2.559618 2.153339 1.092604 2.157405 2.586482 20 H 4.006438 2.705229 2.178490 1.096797 2.144536 21 H 5.150105 4.239831 2.721610 2.162081 1.102733 22 H 6.431800 5.207056 4.229829 2.779150 2.168007 23 H 6.677423 5.375369 4.210130 2.815841 2.175052 24 H 1.889806 3.229196 4.285433 5.702887 6.756188 25 H 2.424125 1.954574 3.188114 4.093700 5.517052 26 H 3.051422 2.287753 1.921933 2.865455 3.849626 27 H 4.604624 3.293740 2.426875 1.912070 2.719886 28 H 5.725444 5.075999 3.788234 3.223057 1.939329 29 H 9.957480 8.778309 7.718392 6.301322 5.330302 30 H 9.792826 8.620302 7.280366 6.070469 4.958951 6 7 8 9 10 6 C 0.000000 7 O 7.405037 0.000000 8 O 6.471629 2.258690 0.000000 9 O 5.626183 2.596534 3.596732 0.000000 10 O 4.420515 3.784017 3.686229 2.622824 0.000000 11 O 2.858285 5.395813 5.314514 3.112979 2.716083 12 O 2.420366 6.129208 4.630754 5.165851 3.771833 13 O 1.455319 8.450405 7.272498 6.890062 5.325592 14 P 2.677377 9.989091 8.845434 8.287129 6.814530 15 O 3.936329 10.962032 9.646384 9.453976 7.741303 16 O 2.979385 10.185094 9.044056 8.413005 7.395004 17 O 3.107623 10.316645 9.495088 8.337330 6.939129 18 H 5.047470 3.018427 2.764214 2.084710 3.342390 19 H 4.067951 3.794895 2.533582 3.307059 2.054916 20 H 2.778060 5.083674 4.373130 3.396101 3.351114 21 H 2.143947 6.204348 5.290672 4.807075 2.783576 22 H 1.094275 7.573370 6.599945 5.786732 5.022114 23 H 1.091458 7.664911 7.024451 5.629157 4.490261 24 H 8.136755 0.975773 2.305817 3.569083 4.484073 25 H 6.582767 2.059897 3.628832 0.970788 3.327402 26 H 5.028214 3.405542 3.891099 1.970800 0.977677 27 H 3.344618 5.246025 5.321531 3.049563 2.152512 28 H 2.519786 7.021145 5.432918 6.095040 4.495781 29 H 3.915805 11.133141 10.001935 9.315254 8.335484 30 H 3.794865 10.803578 9.989597 8.875167 7.272858 11 12 13 14 15 11 O 0.000000 12 O 3.633481 0.000000 13 O 4.213744 2.763064 0.000000 14 P 5.407886 4.297207 1.597174 0.000000 15 O 6.684277 5.050606 2.575779 1.474323 0.000000 16 O 5.599923 4.621698 2.476919 1.613997 2.654755 17 O 5.266723 5.235876 2.578031 1.626080 2.602052 18 H 3.399514 4.098846 6.242201 7.661663 8.783942 19 H 3.346694 2.417232 4.834570 6.421814 7.255755 20 H 2.031272 2.568591 4.057521 5.376305 6.583035 21 H 2.739743 2.084005 2.621416 4.121601 4.961421 22 H 3.182295 2.688613 2.081179 2.971898 4.289617 23 H 2.580368 3.371819 2.095647 2.912699 4.257116 24 H 6.285891 6.654461 9.099333 10.664337 11.563784 25 H 4.075214 5.984559 7.833449 9.246507 10.399445 26 H 2.804869 4.590474 6.067143 7.502355 8.515094 27 H 0.974484 3.963879 4.535187 5.763276 6.942824 28 H 4.343374 0.971374 2.309795 3.754984 4.291458 29 H 6.461028 5.579452 3.358824 2.169573 2.866311 30 H 5.842392 5.759108 3.091798 2.151785 2.620926 16 17 18 19 20 16 O 0.000000 17 O 2.508764 0.000000 18 H 7.545154 8.071222 0.000000 19 H 6.791829 7.006046 2.613254 0.000000 20 H 5.228462 5.787235 2.348764 2.625834 0.000000 21 H 4.922529 4.471952 4.618870 2.765155 3.052813 22 H 2.654436 3.539344 4.919415 4.406333 2.582928 23 H 3.302465 2.724562 5.411919 4.614591 3.209873 24 H 10.887503 11.074871 3.776383 4.313554 5.856770 25 H 9.353977 9.307452 2.540781 3.955588 4.260057 26 H 7.997550 7.490856 3.284658 2.760922 3.670386 27 H 6.188205 5.524688 3.788197 3.353760 2.794957 28 H 4.238818 4.883532 5.068183 3.254922 3.441380 29 H 0.971226 2.795928 8.454915 7.762674 6.140372 30 H 3.322894 0.971868 8.731658 7.465663 6.505814 21 22 23 24 25 21 H 0.000000 22 H 3.064237 0.000000 23 H 2.472577 1.790689 0.000000 24 H 6.847829 8.311407 8.464109 0.000000 25 H 5.703156 6.716063 6.599778 3.012801 0.000000 26 H 3.608658 5.550336 4.963342 4.201716 2.601211 27 H 2.632710 3.898878 2.978165 6.117725 3.973657 28 H 2.351938 2.870640 3.521660 7.504208 6.922652 29 H 5.850150 3.573954 4.121306 11.843440 10.256058 30 H 4.794951 4.376629 3.385995 11.540771 9.839101 26 27 28 29 30 26 H 0.000000 27 H 2.196912 0.000000 28 H 5.368659 4.626262 0.000000 29 H 8.920142 7.050393 5.158365 0.000000 30 H 7.848613 5.960025 5.331563 3.513995 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555964 -0.783682 0.173962 2 6 0 -3.455813 0.202781 0.571173 3 6 0 -2.189388 -0.040103 -0.282531 4 6 0 -0.882346 0.461611 0.376515 5 6 0 0.332541 -0.255865 -0.236917 6 6 0 1.638235 0.298477 0.316481 7 8 0 -5.744594 -0.156634 -0.031762 8 8 0 -4.415365 -1.978632 0.091335 9 8 0 -3.844286 1.558897 0.401563 10 8 0 -2.360615 0.609620 -1.541835 11 8 0 -0.750377 1.866802 0.248063 12 8 0 0.202614 -1.635249 0.075925 13 8 0 2.694987 -0.499253 -0.287553 14 15 0 4.244411 -0.182568 -0.064035 15 8 0 5.151252 -1.098739 -0.779506 16 8 0 4.317287 -0.130556 1.547477 17 8 0 4.447814 1.384390 -0.447968 18 1 0 -3.226509 -0.010995 1.626230 19 1 0 -2.097264 -1.114925 -0.455893 20 1 0 -0.897415 0.235682 1.449684 21 1 0 0.322451 -0.100289 -1.328573 22 1 0 1.684345 0.173864 1.402660 23 1 0 1.770305 1.349893 0.055020 24 1 0 -6.397499 -0.849639 -0.245285 25 1 0 -4.810992 1.608033 0.475695 26 1 0 -2.987256 1.337525 -1.359273 27 1 0 -1.031344 2.058038 -0.665231 28 1 0 1.006081 -2.074439 -0.248298 29 1 0 5.225102 0.013170 1.861316 30 1 0 4.860505 1.448132 -1.325550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241001 0.1384910 0.1322249 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7983233067 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008833 A.U. after 8 cycles Convg = 0.5191D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000110977 RMS 0.000020341 Step number 50 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.92D-02 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00047 0.00097 0.00170 0.00319 0.00326 Eigenvalues --- 0.00363 0.00408 0.00467 0.00721 0.00940 Eigenvalues --- 0.01319 0.01793 0.03077 0.03473 0.03899 Eigenvalues --- 0.04482 0.04593 0.04718 0.04992 0.05084 Eigenvalues --- 0.05540 0.05588 0.05752 0.06062 0.06564 Eigenvalues --- 0.07308 0.07357 0.07898 0.08499 0.11174 Eigenvalues --- 0.11590 0.13592 0.14143 0.14992 0.15516 Eigenvalues --- 0.15874 0.16074 0.16334 0.16577 0.16958 Eigenvalues --- 0.17261 0.17852 0.18430 0.19453 0.19959 Eigenvalues --- 0.20170 0.20513 0.21031 0.21300 0.22282 Eigenvalues --- 0.22717 0.23576 0.24256 0.25414 0.27493 Eigenvalues --- 0.28476 0.30776 0.31846 0.34080 0.34240 Eigenvalues --- 0.34268 0.34384 0.34435 0.34667 0.36202 Eigenvalues --- 0.38515 0.40827 0.41858 0.42236 0.43507 Eigenvalues --- 0.47425 0.51261 0.51364 0.51718 0.52150 Eigenvalues --- 0.52380 0.60802 0.71271 0.77371 0.77869 Eigenvalues --- 0.93217 0.96485 0.97674 1.015161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.55961 -0.36468 -0.23554 -0.01003 0.07048 DIIS coeff's: 0.02557 -0.09038 0.08859 -0.04476 0.00724 DIIS coeff's: 0.02372 -0.03354 0.02071 -0.00934 0.01416 DIIS coeff's: -0.00194 -0.01989 Cosine: 0.656 > 0.500 Length: 0.770 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00169877 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89148 0.00001 0.00004 0.00000 0.00005 2.89152 R2 2.56916 0.00001 -0.00000 -0.00000 -0.00001 2.56916 R3 2.27906 -0.00001 0.00001 -0.00000 0.00000 2.27906 R4 2.92245 0.00000 -0.00013 -0.00002 -0.00015 2.92230 R5 2.68496 -0.00001 -0.00007 -0.00001 -0.00008 2.68488 R6 2.07992 -0.00000 0.00002 -0.00001 0.00001 2.07993 R7 2.92414 0.00001 0.00020 0.00005 0.00025 2.92440 R8 2.69729 -0.00002 0.00001 -0.00003 -0.00001 2.69727 R9 2.06472 0.00000 -0.00000 -0.00000 -0.00000 2.06472 R10 2.90737 -0.00001 -0.00002 -0.00000 -0.00002 2.90734 R11 2.67813 -0.00001 -0.00006 -0.00003 -0.00010 2.67804 R12 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07264 R13 2.87734 0.00000 -0.00002 -0.00000 -0.00002 2.87732 R14 2.68411 0.00000 0.00003 -0.00000 0.00003 2.68414 R15 2.08386 0.00000 0.00001 0.00001 0.00002 2.08388 R16 2.75015 0.00000 0.00006 0.00001 0.00007 2.75022 R17 2.06788 -0.00000 0.00000 -0.00001 -0.00000 2.06788 R18 2.06256 0.00000 0.00000 -0.00000 0.00000 2.06256 R19 1.84394 -0.00001 0.00002 -0.00003 -0.00000 1.84394 R20 1.83452 -0.00000 -0.00001 -0.00000 -0.00001 1.83451 R21 1.84754 0.00000 -0.00001 -0.00000 -0.00001 1.84753 R22 1.84151 0.00001 0.00002 0.00001 0.00003 1.84154 R23 1.83563 -0.00000 -0.00000 -0.00000 -0.00000 1.83563 R24 3.01822 0.00011 0.00011 0.00005 0.00016 3.01838 R25 2.78607 0.00000 0.00003 -0.00000 0.00003 2.78609 R26 3.05001 -0.00008 -0.00006 -0.00008 -0.00013 3.04988 R27 3.07285 -0.00004 -0.00005 -0.00002 -0.00007 3.07278 R28 1.83535 -0.00001 -0.00002 0.00001 -0.00001 1.83534 R29 1.83656 -0.00002 -0.00001 -0.00001 -0.00002 1.83655 A1 1.95040 0.00002 0.00007 -0.00000 0.00006 1.95046 A2 2.18065 -0.00001 -0.00008 0.00001 -0.00007 2.18058 A3 2.15142 -0.00001 0.00001 -0.00001 0.00000 2.15142 A4 1.92222 -0.00001 -0.00005 -0.00001 -0.00007 1.92215 A5 1.96901 0.00001 0.00005 -0.00000 0.00005 1.96905 A6 1.84774 0.00000 -0.00005 0.00004 -0.00001 1.84774 A7 1.88379 -0.00001 -0.00011 -0.00005 -0.00016 1.88363 A8 1.90503 0.00000 -0.00003 0.00000 -0.00003 1.90501 A9 1.93561 0.00000 0.00019 0.00002 0.00021 1.93582 A10 1.98851 0.00000 0.00012 0.00001 0.00013 1.98864 A11 1.89369 0.00000 0.00000 -0.00002 -0.00002 1.89367 A12 1.88718 -0.00000 -0.00007 -0.00001 -0.00009 1.88710 A13 1.90658 -0.00001 -0.00002 -0.00001 -0.00003 1.90655 A14 1.89158 0.00000 -0.00001 0.00003 0.00002 1.89160 A15 1.89433 0.00000 -0.00004 0.00002 -0.00002 1.89430 A16 1.92408 0.00000 -0.00008 -0.00001 -0.00009 1.92398 A17 1.94071 -0.00001 0.00001 -0.00003 -0.00001 1.94070 A18 1.91595 0.00000 0.00003 0.00002 0.00004 1.91599 A19 1.93127 -0.00000 -0.00002 -0.00004 -0.00006 1.93121 A20 1.88065 -0.00000 -0.00002 0.00003 0.00001 1.88066 A21 1.86942 0.00000 0.00008 0.00004 0.00012 1.86954 A22 1.94169 0.00000 0.00007 -0.00001 0.00006 1.94175 A23 1.86799 -0.00001 -0.00002 -0.00006 -0.00008 1.86791 A24 1.89832 0.00000 0.00004 0.00002 0.00006 1.89838 A25 1.93045 0.00000 -0.00002 0.00001 -0.00000 1.93045 A26 1.89260 -0.00000 -0.00005 0.00002 -0.00003 1.89257 A27 1.93287 0.00000 -0.00002 0.00001 -0.00000 1.93287 A28 1.84654 0.00000 -0.00002 0.00001 -0.00001 1.84653 A29 1.93418 0.00000 0.00003 -0.00003 0.00000 1.93418 A30 1.94702 -0.00000 -0.00002 -0.00001 -0.00003 1.94699 A31 1.89543 -0.00000 0.00000 -0.00001 -0.00001 1.89542 A32 1.91851 0.00000 -0.00001 0.00005 0.00003 1.91854 A33 1.92025 0.00000 0.00002 -0.00001 0.00001 1.92026 A34 1.86560 0.00000 -0.00006 -0.00000 -0.00006 1.86553 A35 1.88752 0.00000 0.00006 -0.00000 0.00006 1.88758 A36 1.82456 -0.00000 -0.00001 -0.00001 -0.00001 1.82455 A37 1.82624 -0.00000 -0.00008 -0.00004 -0.00012 1.82612 A38 1.86493 -0.00001 -0.00001 -0.00004 -0.00005 1.86487 A39 2.13845 -0.00003 -0.00015 -0.00006 -0.00022 2.13823 A40 1.98840 -0.00007 -0.00019 0.00004 -0.00015 1.98825 A41 1.76188 0.00011 0.00024 -0.00006 0.00019 1.76207 A42 1.85394 0.00001 0.00005 -0.00004 0.00001 1.85395 A43 2.06780 -0.00001 -0.00004 0.00002 -0.00002 2.06778 A44 1.99030 0.00005 0.00006 0.00004 0.00010 1.99040 A45 1.77118 -0.00009 -0.00009 -0.00003 -0.00011 1.77107 A46 1.94939 -0.00003 -0.00019 0.00006 -0.00014 1.94925 A47 1.90659 -0.00000 -0.00000 0.00003 0.00002 1.90662 D1 -2.29429 -0.00000 0.00077 -0.00008 0.00069 -2.29361 D2 -0.18828 -0.00000 0.00062 -0.00015 0.00047 -0.18781 D3 1.93167 0.00000 0.00086 -0.00010 0.00076 1.93243 D4 0.88725 0.00000 0.00078 0.00003 0.00080 0.88805 D5 2.99326 0.00000 0.00063 -0.00005 0.00059 2.99385 D6 -1.16997 0.00001 0.00087 0.00001 0.00087 -1.16910 D7 -3.10400 0.00000 0.00034 -0.00010 0.00024 -3.10376 D8 -0.00157 -0.00000 0.00033 -0.00021 0.00012 -0.00145 D9 -2.73230 0.00000 -0.00095 -0.00045 -0.00140 -2.73370 D10 1.42307 0.00000 -0.00101 -0.00042 -0.00143 1.42164 D11 -0.62830 0.00000 -0.00093 -0.00042 -0.00135 -0.62965 D12 1.39442 -0.00001 -0.00091 -0.00040 -0.00131 1.39311 D13 -0.73339 -0.00000 -0.00098 -0.00037 -0.00135 -0.73474 D14 -2.78476 -0.00000 -0.00089 -0.00037 -0.00127 -2.78603 D15 -0.71080 -0.00000 -0.00106 -0.00040 -0.00146 -0.71226 D16 -2.83861 0.00000 -0.00112 -0.00037 -0.00149 -2.84010 D17 1.39320 -0.00000 -0.00104 -0.00037 -0.00141 1.39179 D18 0.46144 0.00001 0.00146 0.00027 0.00173 0.46317 D19 2.58927 0.00000 0.00135 0.00022 0.00157 2.59084 D20 -1.60795 0.00000 0.00136 0.00021 0.00156 -1.60638 D21 2.77191 -0.00000 -0.00155 -0.00048 -0.00203 2.76988 D22 -1.36266 -0.00000 -0.00163 -0.00056 -0.00219 -1.36484 D23 0.70282 -0.00000 -0.00150 -0.00052 -0.00202 0.70080 D24 -1.39059 0.00000 -0.00148 -0.00051 -0.00199 -1.39258 D25 0.75802 -0.00000 -0.00155 -0.00059 -0.00214 0.75588 D26 2.82350 -0.00000 -0.00143 -0.00055 -0.00198 2.82152 D27 0.67038 0.00000 -0.00154 -0.00049 -0.00202 0.66836 D28 2.81899 -0.00000 -0.00161 -0.00056 -0.00217 2.81682 D29 -1.39872 -0.00000 -0.00148 -0.00052 -0.00201 -1.40073 D30 0.45504 0.00000 0.00057 0.00021 0.00078 0.45581 D31 -1.72209 0.00000 0.00042 0.00023 0.00065 -1.72144 D32 2.50184 0.00000 0.00046 0.00019 0.00066 2.50250 D33 3.06341 -0.00000 -0.00013 -0.00000 -0.00013 3.06327 D34 -1.10908 -0.00000 -0.00012 -0.00003 -0.00015 -1.10923 D35 0.97990 -0.00000 -0.00014 -0.00003 -0.00017 0.97974 D36 0.90929 0.00000 -0.00008 0.00007 -0.00001 0.90928 D37 3.01999 0.00000 -0.00007 0.00004 -0.00003 3.01996 D38 -1.17421 0.00000 -0.00008 0.00004 -0.00004 -1.17426 D39 -1.12919 -0.00000 -0.00015 0.00003 -0.00013 -1.12932 D40 0.98151 0.00000 -0.00015 0.00001 -0.00014 0.98136 D41 3.07049 -0.00000 -0.00016 0.00000 -0.00016 3.07033 D42 -0.73298 0.00001 0.00076 0.00030 0.00106 -0.73192 D43 1.41150 0.00000 0.00065 0.00024 0.00089 1.41239 D44 -2.82629 0.00001 0.00067 0.00027 0.00094 -2.82534 D45 3.09501 -0.00000 0.00011 -0.00018 -0.00006 3.09494 D46 1.04369 -0.00000 0.00011 -0.00016 -0.00005 1.04364 D47 -1.10238 -0.00000 0.00008 -0.00012 -0.00005 -1.10243 D48 1.02138 0.00000 0.00011 -0.00011 -0.00000 1.02137 D49 -1.02994 0.00000 0.00010 -0.00009 0.00001 -1.02993 D50 3.10717 0.00000 0.00007 -0.00006 0.00001 3.10719 D51 -1.10127 -0.00000 0.00017 -0.00015 0.00002 -1.10125 D52 3.13059 0.00000 0.00017 -0.00013 0.00004 3.13064 D53 0.98452 0.00000 0.00013 -0.00009 0.00004 0.98456 D54 -3.06185 0.00000 -0.00052 0.00034 -0.00017 -3.06203 D55 -0.94404 0.00000 -0.00046 0.00031 -0.00015 -0.94419 D56 1.15469 0.00000 -0.00054 0.00035 -0.00020 1.15450 D57 3.05917 -0.00000 -0.00010 -0.00009 -0.00020 3.05897 D58 -1.14689 -0.00000 -0.00008 -0.00013 -0.00021 -1.14710 D59 0.95470 -0.00000 -0.00006 -0.00011 -0.00018 0.95453 D60 -3.12715 -0.00001 -0.00001 -0.00003 -0.00004 -3.12719 D61 0.92016 -0.00003 -0.00001 -0.00004 -0.00006 0.92011 D62 -0.92135 0.00002 -0.00003 0.00002 -0.00001 -0.92136 D63 3.09155 -0.00001 -0.00011 0.00001 -0.00011 3.09144 D64 0.90830 -0.00001 -0.00004 -0.00001 -0.00005 0.90825 D65 -1.28491 0.00000 -0.00002 -0.00005 -0.00007 -1.28498 D66 -1.80062 0.00003 -0.00023 -0.00013 -0.00036 -1.80098 D67 0.40403 -0.00001 -0.00040 -0.00008 -0.00048 0.40355 D68 2.64778 -0.00006 -0.00048 -0.00004 -0.00052 2.64726 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007097 0.001800 NO RMS Displacement 0.001699 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530128 0.000000 3 C 2.522193 1.546414 0.000000 4 C 3.884639 2.593919 1.547523 0.000000 5 C 4.933765 3.900274 2.531570 1.538500 0.000000 6 C 6.289714 5.101250 3.889055 2.526601 1.522612 7 O 1.359539 2.394069 3.565620 4.918324 6.081039 8 O 1.206028 2.430935 2.975472 4.304191 5.061281 9 O 2.458879 1.420776 2.400489 3.157944 4.598234 10 O 3.114239 2.414410 1.427335 2.426445 3.116479 11 O 4.639062 3.193998 2.447214 1.417157 2.431695 12 O 4.834418 4.122642 2.897334 2.379918 1.420387 13 O 7.270803 6.249628 4.905931 3.763222 2.375501 14 P 8.823879 7.735735 6.439115 5.185813 3.916389 15 O 9.758451 8.808596 7.433215 6.338395 4.921876 16 O 9.003098 7.841112 6.760025 5.362802 4.368026 17 O 9.281771 8.056312 6.790145 5.471739 4.434951 18 H 2.115105 1.100654 2.172434 2.698842 4.023920 19 H 2.559852 2.153205 1.092601 2.157534 2.585778 20 H 4.007196 2.704798 2.178639 1.096796 2.144535 21 H 5.149460 4.239809 2.721557 2.162122 1.102742 22 H 6.432220 5.206803 4.229979 2.779176 2.167996 23 H 6.677711 5.375903 4.210192 2.815885 2.175023 24 H 1.889762 3.229221 4.285161 5.702989 6.755845 25 H 2.424622 1.954568 3.188278 4.093019 5.516884 26 H 3.050563 2.287877 1.921912 2.865205 3.850563 27 H 4.604480 3.294758 2.426393 1.911956 2.720147 28 H 5.724433 5.074588 3.788128 3.222990 1.939307 29 H 9.958014 8.778240 7.718690 6.301487 5.330467 30 H 9.792681 8.620756 7.280404 6.070563 4.959033 6 7 8 9 10 6 C 0.000000 7 O 7.404885 0.000000 8 O 6.471985 2.258690 0.000000 9 O 5.625729 2.596628 3.596754 0.000000 10 O 4.421338 3.782628 3.685312 2.623155 0.000000 11 O 2.858243 5.396150 5.315538 3.113472 2.715164 12 O 2.420368 6.128499 4.630357 5.164566 3.773446 13 O 1.455356 8.450006 7.272109 6.889821 5.326944 14 P 2.677327 9.988787 8.845309 8.286834 6.815687 15 O 3.936255 10.961543 9.645677 9.453837 7.742831 16 O 2.979448 10.185182 9.045145 8.411990 7.395984 17 O 3.107496 10.316287 9.494795 8.337489 6.939599 18 H 5.047446 3.018803 2.763877 2.084824 3.342498 19 H 4.067500 3.795070 2.534045 3.307009 2.054892 20 H 2.778176 5.083666 4.375024 3.393706 3.350947 21 H 2.143918 6.203899 5.289549 4.807917 2.785232 22 H 1.094274 7.573343 6.601099 5.785386 5.022692 23 H 1.091459 7.664940 7.024837 5.629381 4.490664 24 H 8.136670 0.975770 2.305760 3.569189 4.482584 25 H 6.582313 2.060781 3.629278 0.970782 3.328256 26 H 5.028801 3.404188 3.890369 1.971415 0.977671 27 H 3.345136 5.245523 5.321228 3.050756 2.151008 28 H 2.519813 7.020285 5.432005 6.093978 4.497530 29 H 3.915858 11.133292 10.003139 9.314249 8.336374 30 H 3.794967 10.803429 9.989114 8.876061 7.273783 11 12 13 14 15 11 O 0.000000 12 O 3.633361 0.000000 13 O 4.213740 2.763065 0.000000 14 P 5.407747 4.297354 1.597259 0.000000 15 O 6.684166 5.050708 2.575735 1.474336 0.000000 16 O 5.599818 4.622135 2.477120 1.613927 2.654689 17 O 5.266430 5.235825 2.578082 1.626044 2.602117 18 H 3.402489 4.096011 6.241330 7.661129 8.782778 19 H 3.346459 2.416981 4.833756 6.421122 7.254849 20 H 2.031315 2.568452 4.057607 5.376397 6.583073 21 H 2.739715 2.084024 2.621379 4.121550 4.961383 22 H 3.182241 2.688605 2.081201 2.971870 4.289529 23 H 2.580360 3.371814 2.095703 2.912536 4.256988 24 H 6.286181 6.653959 9.098907 10.664033 11.563215 25 H 4.075618 5.983449 7.833288 9.246223 10.399405 26 H 2.804020 4.591485 6.068345 7.503368 8.516557 27 H 0.974502 3.963971 4.535811 5.763827 6.943429 28 H 4.343250 0.971372 2.309801 3.755229 4.291629 29 H 6.460924 5.579886 3.358948 2.169413 2.866102 30 H 5.842404 5.759271 3.092010 2.151759 2.620948 16 17 18 19 20 16 O 0.000000 17 O 2.508568 0.000000 18 H 7.544898 8.071697 0.000000 19 H 6.791972 7.004937 2.612526 0.000000 20 H 5.228767 5.787234 2.348870 2.626802 0.000000 21 H 4.922616 4.471653 4.618431 2.763594 3.052846 22 H 2.654581 3.539323 4.919256 4.406496 2.583058 23 H 3.302278 2.724306 5.413068 4.613951 3.210039 24 H 10.887859 11.074373 3.776574 4.313829 5.857208 25 H 9.352773 9.307623 2.540343 3.956120 4.257643 26 H 7.998051 7.491441 3.285113 2.761029 3.669448 27 H 6.188679 5.525108 3.790578 3.352667 2.794834 28 H 4.239405 4.883561 5.065285 3.254261 3.441302 29 H 0.971219 2.795660 8.454846 7.762825 6.140746 30 H 3.322607 0.971858 8.732346 7.464558 6.506030 21 22 23 24 25 21 H 0.000000 22 H 3.064217 0.000000 23 H 2.472532 1.790698 0.000000 24 H 6.847128 8.311667 8.464081 0.000000 25 H 5.704317 6.714561 6.599980 3.013670 0.000000 26 H 3.610471 5.550378 4.963774 4.200301 2.602295 27 H 2.633137 3.899256 2.978828 6.116954 3.974809 28 H 2.351840 2.870703 3.521664 7.503461 6.921769 29 H 5.850162 3.574164 4.121098 11.843871 10.254825 30 H 4.794960 4.376749 3.386029 11.540351 9.840111 26 27 28 29 30 26 H 0.000000 27 H 2.196016 0.000000 28 H 5.369929 4.626444 0.000000 29 H 8.920562 7.050848 5.158928 0.000000 30 H 7.849844 5.960811 5.331759 3.513476 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555797 -0.784045 0.173180 2 6 0 -3.455572 0.201789 0.571839 3 6 0 -2.189425 -0.039690 -0.282537 4 6 0 -0.882239 0.462643 0.376064 5 6 0 0.332478 -0.255855 -0.236478 6 6 0 1.638337 0.298910 0.316076 7 8 0 -5.744316 -0.156646 -0.032101 8 8 0 -4.415309 -1.978921 0.089294 9 8 0 -3.843938 1.558155 0.404361 10 8 0 -2.361764 0.610523 -1.541428 11 8 0 -0.749943 1.867579 0.245737 12 8 0 0.202229 -1.634796 0.078257 13 8 0 2.694867 -0.499936 -0.286956 14 15 0 4.244386 -0.182904 -0.063981 15 8 0 5.151020 -1.100308 -0.778160 16 8 0 4.317614 -0.128317 1.547360 17 8 0 4.447792 1.383434 -0.450283 18 1 0 -3.226000 -0.013815 1.626472 19 1 0 -2.096681 -1.114360 -0.456490 20 1 0 -0.897385 0.238028 1.449507 21 1 0 0.322403 -0.101773 -1.328355 22 1 0 1.684493 0.175754 1.402417 23 1 0 1.770618 1.349941 0.053171 24 1 0 -6.397236 -0.849400 -0.246380 25 1 0 -4.810493 1.607537 0.480198 26 1 0 -2.988312 1.338290 -1.358036 27 1 0 -1.031719 2.057654 -0.667569 28 1 0 1.005520 -2.074603 -0.245559 29 1 0 5.225551 0.015801 1.860645 30 1 0 4.860737 1.445859 -1.327828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239867 0.1384943 0.1322258 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7997900461 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008842 A.U. after 7 cycles Convg = 0.9552D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000070499 RMS 0.000011608 Step number 51 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.75D-01 RLast= 8.51D-03 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00045 0.00096 0.00169 0.00317 0.00320 Eigenvalues --- 0.00364 0.00409 0.00462 0.00753 0.00939 Eigenvalues --- 0.01299 0.01781 0.03034 0.03500 0.03909 Eigenvalues --- 0.04490 0.04589 0.04729 0.04990 0.05087 Eigenvalues --- 0.05539 0.05595 0.05752 0.06062 0.06548 Eigenvalues --- 0.07315 0.07355 0.07916 0.08482 0.11160 Eigenvalues --- 0.11553 0.13533 0.13982 0.14433 0.15393 Eigenvalues --- 0.15820 0.16083 0.16324 0.16582 0.17054 Eigenvalues --- 0.17273 0.17799 0.18093 0.19064 0.19872 Eigenvalues --- 0.20139 0.20359 0.20797 0.21354 0.21959 Eigenvalues --- 0.22789 0.23560 0.24306 0.25317 0.27504 Eigenvalues --- 0.28462 0.30781 0.31578 0.34075 0.34228 Eigenvalues --- 0.34270 0.34386 0.34434 0.34658 0.36188 Eigenvalues --- 0.38526 0.40788 0.41765 0.42205 0.43505 Eigenvalues --- 0.47298 0.48650 0.51362 0.51399 0.51835 Eigenvalues --- 0.52315 0.56639 0.71267 0.77365 0.77884 Eigenvalues --- 0.93154 0.96111 0.97344 1.016231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.33760 -0.18166 -0.28718 0.14089 0.00452 DIIS coeff's: -0.02203 0.01853 -0.01200 -0.00686 0.01102 DIIS coeff's: 0.00132 -0.00472 0.00535 -0.00762 0.00296 DIIS coeff's: -0.00011 Cosine: 0.987 > 0.500 Length: 0.962 GDIIS step was calculated using 16 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00101565 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89152 0.00000 0.00001 -0.00000 0.00001 2.89153 R2 2.56916 0.00000 -0.00002 0.00002 -0.00000 2.56916 R3 2.27906 -0.00000 -0.00000 0.00000 -0.00000 2.27906 R4 2.92230 0.00000 -0.00002 -0.00003 -0.00004 2.92225 R5 2.68488 0.00000 -0.00002 0.00000 -0.00002 2.68486 R6 2.07993 -0.00000 -0.00000 0.00000 -0.00000 2.07993 R7 2.92440 0.00001 0.00009 0.00003 0.00012 2.92452 R8 2.69727 -0.00000 -0.00003 0.00001 -0.00002 2.69725 R9 2.06472 -0.00000 0.00000 -0.00001 -0.00000 2.06471 R10 2.90734 0.00000 -0.00001 0.00000 -0.00000 2.90734 R11 2.67804 0.00000 -0.00003 0.00000 -0.00003 2.67801 R12 2.07264 -0.00000 -0.00000 -0.00000 -0.00001 2.07264 R13 2.87732 0.00000 -0.00000 0.00000 -0.00000 2.87732 R14 2.68414 0.00000 0.00003 -0.00000 0.00002 2.68417 R15 2.08388 0.00000 0.00000 0.00001 0.00001 2.08389 R16 2.75022 -0.00001 -0.00002 0.00000 -0.00002 2.75021 R17 2.06788 -0.00000 0.00000 0.00000 0.00001 2.06788 R18 2.06256 -0.00000 0.00000 -0.00000 0.00000 2.06256 R19 1.84394 -0.00001 -0.00001 -0.00001 -0.00001 1.84393 R20 1.83451 -0.00000 -0.00000 -0.00000 -0.00000 1.83451 R21 1.84753 0.00000 0.00000 0.00000 0.00000 1.84753 R22 1.84154 0.00000 0.00001 0.00000 0.00001 1.84155 R23 1.83563 0.00000 -0.00000 0.00000 0.00000 1.83563 R24 3.01838 0.00006 0.00007 0.00005 0.00012 3.01851 R25 2.78609 -0.00001 0.00002 -0.00001 0.00001 2.78610 R26 3.04988 -0.00003 -0.00001 -0.00002 -0.00003 3.04985 R27 3.07278 -0.00002 -0.00009 0.00000 -0.00009 3.07269 R28 1.83534 -0.00000 -0.00001 0.00000 -0.00001 1.83533 R29 1.83655 -0.00001 -0.00002 -0.00000 -0.00002 1.83653 A1 1.95046 0.00001 0.00003 -0.00001 0.00003 1.95049 A2 2.18058 -0.00000 -0.00003 -0.00000 -0.00003 2.18055 A3 2.15142 -0.00000 -0.00000 0.00001 0.00000 2.15142 A4 1.92215 -0.00000 -0.00003 -0.00003 -0.00006 1.92209 A5 1.96905 0.00001 0.00002 0.00002 0.00004 1.96909 A6 1.84774 0.00000 0.00001 0.00001 0.00002 1.84776 A7 1.88363 -0.00000 -0.00006 -0.00001 -0.00007 1.88356 A8 1.90501 0.00000 -0.00000 0.00001 0.00000 1.90501 A9 1.93582 -0.00000 0.00006 0.00000 0.00007 1.93589 A10 1.98864 -0.00000 0.00002 0.00001 0.00003 1.98866 A11 1.89367 0.00000 -0.00000 -0.00001 -0.00001 1.89366 A12 1.88710 -0.00000 -0.00004 -0.00001 -0.00005 1.88705 A13 1.90655 0.00000 0.00002 0.00001 0.00003 1.90658 A14 1.89160 0.00000 -0.00000 0.00002 0.00002 1.89162 A15 1.89430 -0.00000 0.00001 -0.00003 -0.00002 1.89428 A16 1.92398 -0.00000 -0.00002 -0.00002 -0.00004 1.92394 A17 1.94070 -0.00000 -0.00001 0.00001 0.00000 1.94070 A18 1.91599 0.00000 0.00001 0.00001 0.00002 1.91601 A19 1.93121 0.00000 -0.00001 0.00001 0.00000 1.93122 A20 1.88066 -0.00000 -0.00000 -0.00001 -0.00001 1.88065 A21 1.86954 0.00000 0.00003 -0.00000 0.00003 1.86957 A22 1.94175 -0.00000 0.00003 -0.00001 0.00002 1.94177 A23 1.86791 0.00000 -0.00001 0.00002 0.00000 1.86791 A24 1.89838 -0.00000 0.00001 -0.00001 0.00000 1.89838 A25 1.93045 -0.00000 -0.00001 0.00001 -0.00000 1.93045 A26 1.89257 0.00000 -0.00000 0.00001 0.00000 1.89257 A27 1.93287 -0.00000 -0.00002 -0.00000 -0.00002 1.93284 A28 1.84653 -0.00000 0.00001 -0.00001 0.00000 1.84653 A29 1.93418 0.00000 -0.00002 0.00002 -0.00000 1.93418 A30 1.94699 -0.00000 -0.00003 0.00001 -0.00002 1.94698 A31 1.89542 -0.00000 0.00003 -0.00001 0.00002 1.89544 A32 1.91854 0.00000 0.00003 -0.00003 -0.00000 1.91854 A33 1.92026 -0.00000 -0.00001 0.00001 0.00000 1.92026 A34 1.86553 0.00000 -0.00001 -0.00001 -0.00002 1.86552 A35 1.88758 0.00000 0.00002 0.00001 0.00003 1.88761 A36 1.82455 0.00000 0.00000 -0.00002 -0.00002 1.82453 A37 1.82612 -0.00000 -0.00003 -0.00001 -0.00004 1.82608 A38 1.86487 -0.00000 -0.00002 0.00001 -0.00001 1.86487 A39 2.13823 -0.00001 -0.00011 0.00000 -0.00011 2.13812 A40 1.98825 -0.00004 -0.00008 -0.00003 -0.00010 1.98815 A41 1.76207 0.00007 0.00040 -0.00002 0.00038 1.76245 A42 1.85395 0.00000 -0.00017 -0.00000 -0.00017 1.85378 A43 2.06778 -0.00001 -0.00025 0.00001 -0.00024 2.06754 A44 1.99040 0.00003 0.00019 0.00001 0.00020 1.99060 A45 1.77107 -0.00006 -0.00008 0.00003 -0.00005 1.77102 A46 1.94925 -0.00001 -0.00033 0.00003 -0.00030 1.94895 A47 1.90662 -0.00000 0.00002 0.00002 0.00004 1.90666 D1 -2.29361 0.00000 0.00042 -0.00003 0.00039 -2.29322 D2 -0.18781 -0.00000 0.00034 -0.00005 0.00029 -0.18752 D3 1.93243 0.00000 0.00044 -0.00003 0.00041 1.93284 D4 0.88805 0.00000 0.00043 -0.00005 0.00037 0.88842 D5 2.99385 -0.00000 0.00034 -0.00007 0.00027 2.99412 D6 -1.16910 0.00000 0.00044 -0.00005 0.00039 -1.16871 D7 -3.10376 -0.00000 -0.00003 -0.00008 -0.00012 -3.10388 D8 -0.00145 -0.00000 -0.00004 -0.00006 -0.00010 -0.00155 D9 -2.73370 0.00000 -0.00046 -0.00016 -0.00062 -2.73432 D10 1.42164 0.00000 -0.00050 -0.00018 -0.00067 1.42097 D11 -0.62965 0.00000 -0.00048 -0.00013 -0.00061 -0.63027 D12 1.39311 -0.00000 -0.00043 -0.00016 -0.00059 1.39252 D13 -0.73474 -0.00000 -0.00046 -0.00018 -0.00064 -0.73538 D14 -2.78603 -0.00000 -0.00045 -0.00013 -0.00058 -2.78661 D15 -0.71226 -0.00000 -0.00047 -0.00016 -0.00063 -0.71289 D16 -2.84010 -0.00000 -0.00051 -0.00018 -0.00068 -2.84079 D17 1.39179 -0.00000 -0.00049 -0.00013 -0.00062 1.39117 D18 0.46317 0.00000 0.00045 -0.00002 0.00042 0.46360 D19 2.59084 -0.00000 0.00038 -0.00005 0.00033 2.59117 D20 -1.60638 -0.00000 0.00038 -0.00005 0.00033 -1.60605 D21 2.76988 -0.00000 -0.00067 -0.00035 -0.00102 2.76886 D22 -1.36484 -0.00000 -0.00071 -0.00034 -0.00104 -1.36588 D23 0.70080 -0.00000 -0.00066 -0.00032 -0.00099 0.69981 D24 -1.39258 -0.00000 -0.00065 -0.00034 -0.00099 -1.39357 D25 0.75588 0.00000 -0.00068 -0.00033 -0.00101 0.75487 D26 2.82152 0.00000 -0.00064 -0.00032 -0.00096 2.82056 D27 0.66836 -0.00000 -0.00063 -0.00036 -0.00099 0.66737 D28 2.81682 0.00000 -0.00066 -0.00035 -0.00101 2.81581 D29 -1.40073 0.00000 -0.00062 -0.00034 -0.00096 -1.40169 D30 0.45581 0.00000 0.00034 0.00023 0.00056 0.45638 D31 -1.72144 0.00000 0.00030 0.00021 0.00051 -1.72093 D32 2.50250 0.00000 0.00029 0.00020 0.00049 2.50299 D33 3.06327 0.00000 -0.00000 0.00003 0.00003 3.06331 D34 -1.10923 0.00000 -0.00000 0.00004 0.00004 -1.10919 D35 0.97974 -0.00000 -0.00002 0.00004 0.00002 0.97975 D36 0.90928 0.00000 0.00003 0.00002 0.00006 0.90934 D37 3.01996 0.00000 0.00003 0.00003 0.00006 3.02003 D38 -1.17426 0.00000 0.00001 0.00003 0.00004 -1.17421 D39 -1.12932 0.00000 -0.00000 0.00002 0.00002 -1.12929 D40 0.98136 0.00000 -0.00000 0.00003 0.00003 0.98139 D41 3.07033 -0.00000 -0.00002 0.00003 0.00001 3.07034 D42 -0.73192 0.00000 0.00028 0.00013 0.00041 -0.73151 D43 1.41239 0.00000 0.00024 0.00012 0.00036 1.41275 D44 -2.82534 0.00000 0.00025 0.00011 0.00036 -2.82498 D45 3.09494 -0.00000 -0.00001 -0.00013 -0.00014 3.09480 D46 1.04364 0.00000 -0.00004 -0.00012 -0.00016 1.04348 D47 -1.10243 -0.00000 0.00001 -0.00016 -0.00015 -1.10258 D48 1.02137 -0.00000 -0.00001 -0.00014 -0.00015 1.02122 D49 -1.02993 -0.00000 -0.00004 -0.00013 -0.00017 -1.03010 D50 3.10719 -0.00000 0.00001 -0.00017 -0.00016 3.10702 D51 -1.10125 -0.00000 0.00002 -0.00014 -0.00012 -1.10137 D52 3.13064 0.00000 -0.00001 -0.00013 -0.00014 3.13049 D53 0.98456 -0.00000 0.00004 -0.00017 -0.00013 0.98443 D54 -3.06203 0.00000 -0.00010 0.00029 0.00019 -3.06183 D55 -0.94419 0.00000 -0.00008 0.00029 0.00021 -0.94398 D56 1.15450 0.00000 -0.00010 0.00030 0.00020 1.15469 D57 3.05897 -0.00000 0.00049 -0.00009 0.00041 3.05937 D58 -1.14710 -0.00000 0.00049 -0.00008 0.00041 -1.14668 D59 0.95453 -0.00000 0.00051 -0.00008 0.00043 0.95495 D60 -3.12719 -0.00000 -0.00047 -0.00003 -0.00050 -3.12769 D61 0.92011 -0.00002 -0.00040 -0.00002 -0.00041 0.91969 D62 -0.92136 0.00001 -0.00040 -0.00005 -0.00044 -0.92181 D63 3.09144 -0.00001 -0.00422 -0.00011 -0.00432 3.08711 D64 0.90825 -0.00001 -0.00428 -0.00007 -0.00435 0.90390 D65 -1.28498 0.00000 -0.00431 -0.00011 -0.00441 -1.28939 D66 -1.80098 0.00002 -0.00113 -0.00002 -0.00116 -1.80214 D67 0.40355 -0.00001 -0.00123 -0.00005 -0.00129 0.40227 D68 2.64726 -0.00004 -0.00149 -0.00002 -0.00151 2.64575 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003672 0.001800 NO RMS Displacement 0.001016 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530134 0.000000 3 C 2.522126 1.546390 0.000000 4 C 3.884794 2.593976 1.547588 0.000000 5 C 4.933589 3.900091 2.531587 1.538499 0.000000 6 C 6.289688 5.101187 3.889101 2.526612 1.522612 7 O 1.359538 2.394095 3.565427 4.918264 6.080826 8 O 1.206028 2.430921 2.975506 4.304561 5.061132 9 O 2.458905 1.420765 2.400404 3.157572 4.598103 10 O 3.113737 2.414376 1.427324 2.426516 3.117120 11 O 4.639451 3.194651 2.447258 1.417142 2.431684 12 O 4.833980 4.121963 2.897313 2.379930 1.420400 13 O 7.270533 6.249395 4.905942 3.763218 2.375496 14 P 8.823666 7.735557 6.439187 5.185815 3.916429 15 O 9.758029 8.808283 7.433277 6.338384 4.921897 16 O 9.003115 7.840906 6.760206 5.362907 4.368274 17 O 9.281802 8.056546 6.790271 5.471800 4.434928 18 H 2.115123 1.100653 2.172414 2.699117 4.023521 19 H 2.559923 2.153147 1.092599 2.157604 2.585455 20 H 4.007486 2.704551 2.178709 1.096794 2.144521 21 H 5.149184 4.239829 2.721564 2.162128 1.102747 22 H 6.432244 5.206537 4.229984 2.779118 2.167998 23 H 6.677874 5.376209 4.210289 2.815955 2.175011 24 H 1.889744 3.229228 4.284944 5.702970 6.755592 25 H 2.424787 1.954575 3.188288 4.092713 5.516794 26 H 3.050265 2.287976 1.921890 2.865016 3.850983 27 H 4.604498 3.295325 2.426231 1.911916 2.720284 28 H 5.723974 5.073961 3.788159 3.222992 1.939314 29 H 9.958379 8.778795 7.719451 6.302501 5.331056 30 H 9.793717 8.622080 7.281599 6.071589 4.959925 6 7 8 9 10 6 C 0.000000 7 O 7.404766 0.000000 8 O 6.472045 2.258691 0.000000 9 O 5.625543 2.596677 3.596778 0.000000 10 O 4.421845 3.781902 3.684843 2.623337 0.000000 11 O 2.858285 5.396299 5.315997 3.113726 2.714795 12 O 2.420376 6.128076 4.630044 5.163978 3.774206 13 O 1.455347 8.449754 7.271782 6.889735 5.327736 14 P 2.677296 9.988605 8.845026 8.286802 6.816599 15 O 3.936193 10.961261 9.645032 9.453914 7.744020 16 O 2.979679 10.185078 9.045382 8.411507 7.396754 17 O 3.107403 10.316352 9.494659 8.337935 6.940354 18 H 5.047337 3.019006 2.763740 2.084860 3.342553 19 H 4.067284 3.795089 2.534209 3.307001 2.054863 20 H 2.778165 5.083609 4.375841 3.392555 3.350885 21 H 2.143923 6.203698 5.289029 4.808367 2.786115 22 H 1.094277 7.573170 6.601449 5.784648 5.022996 23 H 1.091460 7.665006 7.024994 5.629613 4.491028 24 H 8.136539 0.975763 2.305743 3.569231 4.481704 25 H 6.582131 2.061075 3.629425 0.970780 3.328464 26 H 5.029071 3.403625 3.890126 1.971727 0.977673 27 H 3.345422 5.245369 5.321145 3.051441 2.150423 28 H 2.519724 7.019897 5.431564 6.093549 4.498508 29 H 3.916917 11.133787 10.003245 9.315063 8.337951 30 H 3.795583 10.804618 9.989809 8.877844 7.275841 11 12 13 14 15 11 O 0.000000 12 O 3.633365 0.000000 13 O 4.213805 2.762978 0.000000 14 P 5.407893 4.297221 1.597325 0.000000 15 O 6.684383 5.050409 2.575710 1.474341 0.000000 16 O 5.599960 4.622355 2.477550 1.613911 2.654487 17 O 5.266673 5.235654 2.577929 1.625998 2.602250 18 H 3.403851 4.094674 6.240781 7.660625 8.781898 19 H 3.346369 2.416830 4.833351 6.420777 7.254367 20 H 2.031325 2.568463 4.057540 5.376217 6.582794 21 H 2.739694 2.084023 2.621442 4.121796 4.961725 22 H 3.182180 2.688685 2.081209 2.971645 4.289213 23 H 2.580486 3.371813 2.095695 2.912625 4.257124 24 H 6.286271 6.653586 9.098582 10.663778 11.562798 25 H 4.075845 5.982901 7.833212 9.246179 10.399480 26 H 2.803521 4.591924 6.068957 7.504103 8.517633 27 H 0.974507 3.964040 4.536175 5.764399 6.944144 28 H 4.343239 0.971374 2.309612 3.754991 4.291214 29 H 6.462798 5.579489 3.359112 2.169194 2.864192 30 H 5.843667 5.759839 3.092395 2.151741 2.620945 16 17 18 19 20 16 O 0.000000 17 O 2.508468 0.000000 18 H 7.544455 8.071910 0.000000 19 H 6.792039 7.004536 2.612214 0.000000 20 H 5.228713 5.787180 2.348859 2.627270 0.000000 21 H 4.922992 4.471744 4.618224 2.762910 3.052842 22 H 2.654639 3.539121 4.918969 4.406522 2.582977 23 H 3.302507 2.724343 5.413600 4.613688 3.210120 24 H 10.887838 11.074289 3.776747 4.313839 5.857368 25 H 9.352224 9.308075 2.540273 3.956278 4.256572 26 H 7.998448 7.492164 3.285329 2.761100 3.668925 27 H 6.189172 5.525782 3.791742 3.352206 2.794781 28 H 4.239563 4.883237 5.063915 3.254053 3.441253 29 H 0.971215 2.797532 8.455132 7.762908 6.141533 30 H 3.322216 0.971849 8.733486 7.465065 6.506782 21 22 23 24 25 21 H 0.000000 22 H 3.064225 0.000000 23 H 2.472474 1.790701 0.000000 24 H 6.846733 8.311616 8.464065 0.000000 25 H 5.704820 6.713803 6.600207 3.013958 0.000000 26 H 3.611329 5.550285 4.964022 4.199626 2.602632 27 H 2.633306 3.899390 2.979225 6.116608 3.975414 28 H 2.351906 2.870677 3.521560 7.503082 6.921379 29 H 5.850903 3.575093 4.123092 11.844222 10.255526 30 H 4.796135 4.377025 3.386863 11.541319 9.841939 26 27 28 29 30 26 H 0.000000 27 H 2.195566 0.000000 28 H 5.370618 4.626587 0.000000 29 H 8.922088 7.053037 5.157952 0.000000 30 H 7.851982 5.962659 5.332085 3.514236 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555603 -0.784433 0.172985 2 6 0 -3.455417 0.201198 0.572274 3 6 0 -2.189502 -0.039395 -0.282651 4 6 0 -0.882217 0.463281 0.375644 5 6 0 0.332421 -0.255548 -0.236663 6 6 0 1.638358 0.299404 0.315517 7 8 0 -5.744159 -0.156985 -0.031927 8 8 0 -4.415030 -1.979246 0.088348 9 8 0 -3.843916 1.557664 0.406011 10 8 0 -2.362636 0.611152 -1.541249 11 8 0 -0.749915 1.868134 0.244595 12 8 0 0.202140 -1.634353 0.078709 13 8 0 2.694778 -0.499894 -0.287090 14 15 0 4.244361 -0.183062 -0.063806 15 8 0 5.150901 -1.101320 -0.777017 16 8 0 4.317671 -0.127269 1.547473 17 8 0 4.447995 1.382926 -0.451210 18 1 0 -3.225538 -0.015323 1.626651 19 1 0 -2.096394 -1.113964 -0.457020 20 1 0 -0.897259 0.239173 1.449192 21 1 0 0.322260 -0.101984 -1.328618 22 1 0 1.684534 0.176893 1.401933 23 1 0 1.770724 1.350266 0.051979 24 1 0 -6.396990 -0.849645 -0.246747 25 1 0 -4.810425 1.606989 0.482437 26 1 0 -2.989053 1.338878 -1.357240 27 1 0 -1.032112 2.057752 -0.668681 28 1 0 1.005473 -2.074304 -0.244813 29 1 0 5.226314 0.013009 1.860441 30 1 0 4.862162 1.444689 -1.328217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238890 0.1384951 0.1322249 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7951333903 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008853 A.U. after 7 cycles Convg = 0.7478D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000016181 RMS 0.000002269 Step number 52 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 8.90D-03 DXMaxT set to 2.15D-01 Eigenvalues --- 0.00043 0.00095 0.00169 0.00302 0.00320 Eigenvalues --- 0.00361 0.00413 0.00456 0.00760 0.00926 Eigenvalues --- 0.01242 0.01776 0.02982 0.03428 0.03909 Eigenvalues --- 0.04486 0.04582 0.04741 0.04995 0.05089 Eigenvalues --- 0.05537 0.05600 0.05756 0.06062 0.06561 Eigenvalues --- 0.07314 0.07357 0.07917 0.08478 0.11146 Eigenvalues --- 0.11546 0.13526 0.13971 0.14471 0.15464 Eigenvalues --- 0.15806 0.16075 0.16322 0.16594 0.17103 Eigenvalues --- 0.17288 0.17789 0.18150 0.19195 0.19897 Eigenvalues --- 0.20133 0.20538 0.20651 0.21307 0.21956 Eigenvalues --- 0.22752 0.23570 0.24720 0.25337 0.27524 Eigenvalues --- 0.28457 0.30748 0.31654 0.34071 0.34226 Eigenvalues --- 0.34269 0.34388 0.34434 0.34662 0.36190 Eigenvalues --- 0.38680 0.40921 0.41734 0.42183 0.43446 Eigenvalues --- 0.47162 0.48134 0.51357 0.51404 0.51815 Eigenvalues --- 0.52314 0.56470 0.71257 0.77366 0.77933 Eigenvalues --- 0.93110 0.95858 0.97282 1.016381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.77912 -0.75689 -0.23931 0.20532 0.01153 DIIS coeff's: 0.02048 -0.00003 -0.02556 -0.00919 -0.00548 DIIS coeff's: 0.02759 -0.00817 0.00059 Cosine: 0.955 > 0.500 Length: 1.901 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00077085 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89153 -0.00000 -0.00000 0.00001 0.00000 2.89154 R2 2.56916 0.00000 -0.00001 0.00000 -0.00001 2.56915 R3 2.27906 -0.00000 0.00000 -0.00000 -0.00000 2.27906 R4 2.92225 0.00000 -0.00003 -0.00001 -0.00004 2.92221 R5 2.68486 0.00000 0.00000 -0.00000 0.00000 2.68486 R6 2.07993 -0.00000 -0.00000 0.00000 0.00000 2.07994 R7 2.92452 0.00000 0.00005 0.00003 0.00008 2.92460 R8 2.69725 0.00000 -0.00001 0.00003 0.00002 2.69727 R9 2.06471 -0.00000 -0.00000 -0.00000 -0.00001 2.06471 R10 2.90734 0.00000 0.00001 -0.00000 0.00000 2.90734 R11 2.67801 0.00000 -0.00001 -0.00001 -0.00002 2.67799 R12 2.07264 -0.00000 -0.00001 0.00000 -0.00000 2.07263 R13 2.87732 0.00000 0.00000 -0.00000 0.00000 2.87732 R14 2.68417 -0.00001 -0.00000 -0.00002 -0.00002 2.68415 R15 2.08389 0.00000 0.00001 0.00000 0.00001 2.08390 R16 2.75021 0.00000 -0.00001 0.00001 -0.00000 2.75021 R17 2.06788 0.00000 -0.00000 0.00000 0.00000 2.06788 R18 2.06256 -0.00000 -0.00000 0.00000 -0.00000 2.06256 R19 1.84393 -0.00000 -0.00002 0.00001 -0.00001 1.84392 R20 1.83451 -0.00000 -0.00000 0.00000 -0.00000 1.83451 R21 1.84753 0.00000 0.00000 0.00000 0.00000 1.84754 R22 1.84155 0.00000 0.00001 0.00000 0.00001 1.84156 R23 1.83563 0.00000 0.00000 0.00000 0.00000 1.83563 R24 3.01851 0.00001 0.00002 0.00001 0.00003 3.01854 R25 2.78610 -0.00000 -0.00001 0.00000 -0.00001 2.78609 R26 3.04985 -0.00002 -0.00003 -0.00001 -0.00004 3.04981 R27 3.07269 -0.00000 -0.00001 -0.00000 -0.00001 3.07268 R28 1.83533 0.00000 0.00000 -0.00000 0.00000 1.83533 R29 1.83653 0.00000 -0.00000 -0.00000 -0.00000 1.83653 A1 1.95049 0.00000 -0.00001 0.00001 0.00000 1.95049 A2 2.18055 0.00000 0.00000 0.00000 0.00001 2.18055 A3 2.15142 -0.00000 0.00000 -0.00001 -0.00001 2.15141 A4 1.92209 -0.00000 -0.00003 0.00002 -0.00001 1.92208 A5 1.96909 0.00000 0.00001 -0.00001 0.00001 1.96910 A6 1.84776 0.00000 0.00002 0.00000 0.00002 1.84778 A7 1.88356 0.00000 -0.00003 -0.00001 -0.00004 1.88353 A8 1.90501 -0.00000 0.00001 0.00000 0.00001 1.90502 A9 1.93589 -0.00000 0.00002 -0.00001 0.00001 1.93590 A10 1.98866 0.00000 0.00002 0.00002 0.00004 1.98870 A11 1.89366 -0.00000 -0.00002 0.00000 -0.00002 1.89364 A12 1.88705 -0.00000 -0.00001 -0.00001 -0.00003 1.88702 A13 1.90658 -0.00000 0.00000 0.00001 0.00001 1.90659 A14 1.89162 0.00000 0.00004 -0.00001 0.00003 1.89165 A15 1.89428 -0.00000 -0.00003 -0.00000 -0.00003 1.89425 A16 1.92394 -0.00000 -0.00003 0.00000 -0.00003 1.92392 A17 1.94070 -0.00000 0.00000 0.00000 0.00000 1.94070 A18 1.91601 0.00000 0.00002 0.00001 0.00003 1.91604 A19 1.93122 0.00000 -0.00000 -0.00002 -0.00002 1.93120 A20 1.88065 -0.00000 -0.00001 0.00000 -0.00000 1.88064 A21 1.86957 0.00000 0.00001 0.00000 0.00002 1.86959 A22 1.94177 -0.00000 -0.00001 0.00001 -0.00000 1.94177 A23 1.86791 0.00000 0.00000 -0.00000 0.00000 1.86791 A24 1.89838 -0.00000 -0.00001 0.00001 -0.00001 1.89837 A25 1.93045 0.00000 0.00001 -0.00000 0.00000 1.93045 A26 1.89257 0.00000 0.00002 -0.00001 0.00001 1.89258 A27 1.93284 -0.00000 -0.00001 0.00000 -0.00000 1.93284 A28 1.84653 -0.00000 -0.00000 0.00000 -0.00000 1.84653 A29 1.93418 0.00000 -0.00000 0.00000 -0.00000 1.93418 A30 1.94698 0.00000 0.00000 -0.00001 -0.00000 1.94697 A31 1.89544 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A32 1.91854 0.00000 0.00000 0.00001 0.00002 1.91856 A33 1.92026 -0.00000 0.00000 -0.00001 -0.00000 1.92026 A34 1.86552 0.00000 -0.00001 0.00002 0.00001 1.86552 A35 1.88761 0.00000 0.00001 -0.00000 0.00001 1.88761 A36 1.82453 -0.00000 -0.00004 0.00001 -0.00003 1.82450 A37 1.82608 0.00000 -0.00003 -0.00001 -0.00004 1.82604 A38 1.86487 -0.00000 0.00000 -0.00002 -0.00002 1.86485 A39 2.13812 0.00000 -0.00001 0.00002 0.00002 2.13813 A40 1.98815 0.00000 0.00001 0.00001 0.00002 1.98817 A41 1.76245 -0.00000 0.00001 -0.00001 -0.00000 1.76244 A42 1.85378 -0.00000 -0.00003 -0.00000 -0.00004 1.85374 A43 2.06754 -0.00000 -0.00003 0.00001 -0.00002 2.06752 A44 1.99060 -0.00000 0.00002 -0.00001 0.00000 1.99060 A45 1.77102 0.00000 0.00002 0.00002 0.00003 1.77105 A46 1.94895 0.00000 -0.00000 0.00002 0.00002 1.94897 A47 1.90666 -0.00000 0.00004 -0.00004 0.00001 1.90667 D1 -2.29322 -0.00000 0.00005 -0.00011 -0.00007 -2.29329 D2 -0.18752 -0.00000 -0.00000 -0.00011 -0.00011 -0.18764 D3 1.93284 -0.00000 0.00004 -0.00012 -0.00008 1.93276 D4 0.88842 -0.00000 0.00003 -0.00010 -0.00007 0.88836 D5 2.99412 -0.00000 -0.00001 -0.00010 -0.00012 2.99400 D6 -1.16871 -0.00000 0.00003 -0.00011 -0.00008 -1.16879 D7 -3.10388 -0.00000 -0.00013 0.00002 -0.00010 -3.10398 D8 -0.00155 -0.00000 -0.00012 0.00001 -0.00010 -0.00165 D9 -2.73432 -0.00000 -0.00045 -0.00006 -0.00051 -2.73483 D10 1.42097 -0.00000 -0.00044 -0.00008 -0.00053 1.42044 D11 -0.63027 0.00000 -0.00039 -0.00007 -0.00046 -0.63073 D12 1.39252 -0.00000 -0.00042 -0.00006 -0.00048 1.39203 D13 -0.73538 -0.00000 -0.00042 -0.00008 -0.00051 -0.73589 D14 -2.78661 -0.00000 -0.00037 -0.00007 -0.00044 -2.78706 D15 -0.71289 -0.00000 -0.00043 -0.00005 -0.00048 -0.71337 D16 -2.84079 0.00000 -0.00043 -0.00007 -0.00050 -2.84129 D17 1.39117 0.00000 -0.00038 -0.00006 -0.00044 1.39073 D18 0.46360 -0.00000 0.00011 0.00003 0.00014 0.46374 D19 2.59117 -0.00000 0.00007 0.00004 0.00011 2.59127 D20 -1.60605 -0.00000 0.00006 0.00003 0.00010 -1.60595 D21 2.76886 -0.00000 -0.00066 -0.00022 -0.00089 2.76798 D22 -1.36588 -0.00000 -0.00068 -0.00024 -0.00093 -1.36681 D23 0.69981 -0.00000 -0.00065 -0.00023 -0.00089 0.69892 D24 -1.39357 -0.00000 -0.00068 -0.00020 -0.00088 -1.39445 D25 0.75487 -0.00000 -0.00070 -0.00022 -0.00092 0.75395 D26 2.82056 -0.00000 -0.00067 -0.00022 -0.00088 2.81968 D27 0.66737 -0.00000 -0.00069 -0.00021 -0.00089 0.66648 D28 2.81581 -0.00000 -0.00071 -0.00023 -0.00094 2.81487 D29 -1.40169 -0.00000 -0.00067 -0.00022 -0.00090 -1.40258 D30 0.45638 0.00000 0.00039 0.00012 0.00051 0.45688 D31 -1.72093 0.00000 0.00038 0.00009 0.00047 -1.72046 D32 2.50299 0.00000 0.00034 0.00010 0.00044 2.50343 D33 3.06331 0.00000 0.00004 -0.00000 0.00004 3.06334 D34 -1.10919 0.00000 0.00005 -0.00001 0.00004 -1.10915 D35 0.97975 0.00000 0.00003 0.00000 0.00003 0.97979 D36 0.90934 0.00000 0.00006 0.00001 0.00007 0.90940 D37 3.02003 0.00000 0.00006 0.00000 0.00007 3.02009 D38 -1.17421 0.00000 0.00005 0.00001 0.00006 -1.17415 D39 -1.12929 0.00000 0.00004 0.00002 0.00006 -1.12923 D40 0.98139 0.00000 0.00005 0.00001 0.00006 0.98146 D41 3.07034 0.00000 0.00004 0.00002 0.00006 3.07040 D42 -0.73151 0.00000 0.00023 0.00001 0.00024 -0.73127 D43 1.41275 -0.00000 0.00019 0.00000 0.00019 1.41294 D44 -2.82498 -0.00000 0.00019 -0.00000 0.00019 -2.82479 D45 3.09480 -0.00000 -0.00014 -0.00006 -0.00020 3.09461 D46 1.04348 0.00000 -0.00013 -0.00005 -0.00019 1.04329 D47 -1.10258 0.00000 -0.00013 -0.00004 -0.00018 -1.10276 D48 1.02122 -0.00000 -0.00014 -0.00006 -0.00020 1.02103 D49 -1.03010 -0.00000 -0.00014 -0.00005 -0.00019 -1.03029 D50 3.10702 -0.00000 -0.00014 -0.00004 -0.00018 3.10684 D51 -1.10137 -0.00000 -0.00015 -0.00005 -0.00020 -1.10157 D52 3.13049 -0.00000 -0.00014 -0.00005 -0.00019 3.13030 D53 0.98443 -0.00000 -0.00014 -0.00004 -0.00018 0.98425 D54 -3.06183 0.00000 0.00029 0.00014 0.00044 -3.06139 D55 -0.94398 0.00000 0.00029 0.00015 0.00044 -0.94354 D56 1.15469 0.00000 0.00031 0.00013 0.00044 1.15514 D57 3.05937 -0.00000 -0.00002 -0.00007 -0.00009 3.05928 D58 -1.14668 -0.00000 -0.00003 -0.00007 -0.00009 -1.14678 D59 0.95495 -0.00000 -0.00002 -0.00007 -0.00009 0.95486 D60 -3.12769 -0.00000 -0.00013 -0.00002 -0.00015 -3.12784 D61 0.91969 -0.00000 -0.00012 -0.00002 -0.00014 0.91955 D62 -0.92181 -0.00000 -0.00013 -0.00004 -0.00016 -0.92197 D63 3.08711 0.00000 -0.00023 0.00004 -0.00018 3.08693 D64 0.90390 -0.00000 -0.00023 0.00004 -0.00019 0.90371 D65 -1.28939 -0.00000 -0.00025 0.00004 -0.00021 -1.28961 D66 -1.80214 -0.00000 -0.00006 -0.00012 -0.00018 -1.80232 D67 0.40227 -0.00000 -0.00006 -0.00012 -0.00018 0.40209 D68 2.64575 0.00000 -0.00007 -0.00011 -0.00018 2.64558 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002858 0.001800 NO RMS Displacement 0.000771 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530135 0.000000 3 C 2.522096 1.546367 0.000000 4 C 3.884936 2.594025 1.547631 0.000000 5 C 4.933458 3.899938 2.531601 1.538500 0.000000 6 C 6.289668 5.101124 3.889128 2.526613 1.522613 7 O 1.359535 2.394095 3.565423 4.918287 6.080781 8 O 1.206027 2.430927 2.975460 4.304848 5.060938 9 O 2.458914 1.420766 2.400355 3.157296 4.598038 10 O 3.113366 2.414345 1.427333 2.426568 3.117687 11 O 4.639814 3.195235 2.447287 1.417133 2.431661 12 O 4.833609 4.121368 2.897283 2.379923 1.420389 13 O 7.270311 6.249189 4.905958 3.763214 2.375495 14 P 8.823519 7.735435 6.439230 5.185841 3.916446 15 O 9.757720 8.808055 7.433322 6.338410 4.921923 16 O 9.003056 7.840630 6.760201 5.362838 4.368286 17 O 9.281826 8.056762 6.790322 5.471888 4.434891 18 H 2.115144 1.100654 2.172401 2.699346 4.023183 19 H 2.560016 2.153103 1.092595 2.157661 2.585173 20 H 4.007747 2.704348 2.178768 1.096791 2.144519 21 H 5.148983 4.239853 2.721577 2.162130 1.102754 22 H 6.432234 5.206265 4.229949 2.779032 2.167999 23 H 6.678046 5.376493 4.210380 2.816033 2.175008 24 H 1.889743 3.229229 4.284909 5.703032 6.755516 25 H 2.424837 1.954580 3.188270 4.092486 5.516736 26 H 3.050074 2.288053 1.921879 2.864825 3.851346 27 H 4.604629 3.295919 2.426130 1.911886 2.720333 28 H 5.723672 5.073455 3.788250 3.222966 1.939295 29 H 9.958347 8.778563 7.719472 6.302473 5.331085 30 H 9.793820 8.622491 7.281797 6.071832 4.960004 6 7 8 9 10 6 C 0.000000 7 O 7.404749 0.000000 8 O 6.472051 2.258683 0.000000 9 O 5.625420 2.596703 3.596781 0.000000 10 O 4.422282 3.781620 3.684306 2.623488 0.000000 11 O 2.858292 5.396543 5.316364 3.114020 2.714433 12 O 2.420370 6.127797 4.629727 5.163493 3.774874 13 O 1.455347 8.449671 7.271423 6.889716 5.328470 14 P 2.677322 9.988569 8.844765 8.286821 6.817284 15 O 3.936221 10.961176 9.644467 9.454020 7.744940 16 O 2.979623 10.184918 9.045546 8.410986 7.397175 17 O 3.107463 10.316506 9.494465 8.338348 6.940803 18 H 5.047222 3.018990 2.763798 2.084870 3.342598 19 H 4.067094 3.795269 2.534255 3.307011 2.054846 20 H 2.778134 5.083523 4.376612 3.391599 3.350828 21 H 2.143933 6.203763 5.288467 4.808796 2.786894 22 H 1.094277 7.572993 6.601737 5.784007 5.023228 23 H 1.091459 7.665199 7.025092 5.629884 4.491342 24 H 8.136522 0.975760 2.305736 3.569247 4.481256 25 H 6.582009 2.061148 3.629476 0.970780 3.328548 26 H 5.029282 3.403495 3.889815 1.971970 0.977675 27 H 3.345570 5.245540 5.321055 3.052215 2.149907 28 H 2.519519 7.019762 5.431220 6.093242 4.499489 29 H 3.916911 11.133652 10.003429 9.314588 8.338394 30 H 3.795760 10.804965 9.989523 8.878660 7.276558 11 12 13 14 15 11 O 0.000000 12 O 3.633342 0.000000 13 O 4.213860 2.762862 0.000000 14 P 5.407976 4.297161 1.597341 0.000000 15 O 6.684520 5.050259 2.575736 1.474336 0.000000 16 O 5.599830 4.622473 2.477543 1.613892 2.654453 17 O 5.266850 5.235553 2.577901 1.625991 2.602244 18 H 3.405020 4.093537 6.240285 7.660282 8.781259 19 H 3.346280 2.416703 4.833001 6.420471 7.253964 20 H 2.031326 2.568484 4.057449 5.376173 6.582689 21 H 2.739640 2.084018 2.621548 4.121870 4.961897 22 H 3.182070 2.688765 2.081206 2.971709 4.289215 23 H 2.580594 3.371801 2.095706 2.912632 4.257187 24 H 6.286458 6.653365 9.098445 10.663691 11.562613 25 H 4.076128 5.982419 7.833181 9.246185 10.399566 26 H 2.803034 4.592300 6.069520 7.504626 8.518446 27 H 0.974512 3.964029 4.536421 5.764682 6.944529 28 H 4.343179 0.971376 2.309289 3.754693 4.290873 29 H 6.462746 5.579579 3.359111 2.169188 2.864107 30 H 5.844069 5.759757 3.092450 2.151739 2.620914 16 17 18 19 20 16 O 0.000000 17 O 2.508482 0.000000 18 H 7.544036 8.072193 0.000000 19 H 6.791987 7.004130 2.611998 0.000000 20 H 5.228601 5.787293 2.348851 2.627711 0.000000 21 H 4.923026 4.471616 4.618055 2.762314 3.052844 22 H 2.654649 3.539320 4.918667 4.406537 2.582853 23 H 3.302330 2.724396 5.414062 4.613466 3.210193 24 H 10.887783 11.074311 3.776769 4.314013 5.857495 25 H 9.351682 9.308490 2.540249 3.956365 4.255716 26 H 7.998522 7.492584 3.285484 2.761168 3.668440 27 H 6.189210 5.526104 3.792818 3.351807 2.794746 28 H 4.239421 4.882880 5.062744 3.253982 3.441144 29 H 0.971216 2.797667 8.454775 7.762860 6.141457 30 H 3.322189 0.971847 8.733903 7.464661 6.507011 21 22 23 24 25 21 H 0.000000 22 H 3.064234 0.000000 23 H 2.472413 1.790698 0.000000 24 H 6.846629 8.311565 8.464191 0.000000 25 H 5.705242 6.713167 6.600479 3.014034 0.000000 26 H 3.612079 5.550142 4.964221 4.199353 2.602818 27 H 2.633339 3.899401 2.979478 6.116586 3.976099 28 H 2.352052 2.870497 3.521362 7.502988 6.921076 29 H 5.850955 3.575146 4.123008 11.844188 10.255020 30 H 4.796156 4.377280 3.387109 11.541454 9.842766 26 27 28 29 30 26 H 0.000000 27 H 2.195209 0.000000 28 H 5.371317 4.626651 0.000000 29 H 8.922194 7.053158 5.157760 0.000000 30 H 7.852784 5.963246 5.331758 3.514273 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555456 -0.784708 0.172756 2 6 0 -3.455292 0.200753 0.572530 3 6 0 -2.189522 -0.039165 -0.282759 4 6 0 -0.882186 0.463808 0.375308 5 6 0 0.332407 -0.255387 -0.236660 6 6 0 1.638379 0.299739 0.315266 7 8 0 -5.744118 -0.157241 -0.031461 8 8 0 -4.414783 -1.979445 0.087227 9 8 0 -3.843905 1.557299 0.407186 10 8 0 -2.363245 0.611629 -1.541158 11 8 0 -0.749808 1.868576 0.243514 12 8 0 0.202034 -1.634026 0.079351 13 8 0 2.694734 -0.500086 -0.286755 14 15 0 4.244366 -0.183269 -0.063669 15 8 0 5.150833 -1.102237 -0.776048 16 8 0 4.317607 -0.126141 1.547547 17 8 0 4.448170 1.382357 -0.452421 18 1 0 -3.225215 -0.016428 1.626730 19 1 0 -2.096121 -1.113653 -0.457443 20 1 0 -0.897208 0.240253 1.448969 21 1 0 0.322252 -0.102331 -1.328693 22 1 0 1.684460 0.177906 1.401762 23 1 0 1.770895 1.350420 0.051081 24 1 0 -6.396899 -0.849800 -0.246742 25 1 0 -4.810396 1.606533 0.483898 26 1 0 -2.989524 1.339358 -1.356674 27 1 0 -1.032200 2.057716 -0.669806 28 1 0 1.005526 -2.074103 -0.243611 29 1 0 5.226273 0.014116 1.860460 30 1 0 4.862524 1.443323 -1.329393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238176 0.1384961 0.1322247 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7941456469 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008851 A.U. after 7 cycles Convg = 0.4368D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000004707 RMS 0.000001094 Step number 53 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.90D+00 RLast= 3.41D-03 DXMaxT set to 1.07D-01 Eigenvalues --- 0.00038 0.00094 0.00168 0.00278 0.00316 Eigenvalues --- 0.00335 0.00405 0.00435 0.00600 0.00894 Eigenvalues --- 0.01095 0.01772 0.02727 0.03460 0.03910 Eigenvalues --- 0.04490 0.04568 0.04752 0.04995 0.05092 Eigenvalues --- 0.05538 0.05610 0.05755 0.06062 0.06530 Eigenvalues --- 0.07312 0.07349 0.07898 0.08479 0.11020 Eigenvalues --- 0.11573 0.13521 0.13952 0.14380 0.15324 Eigenvalues --- 0.15814 0.16134 0.16319 0.16582 0.17128 Eigenvalues --- 0.17296 0.17767 0.18210 0.19135 0.19879 Eigenvalues --- 0.20110 0.20490 0.20654 0.21292 0.21964 Eigenvalues --- 0.22607 0.23626 0.24951 0.25278 0.27520 Eigenvalues --- 0.28444 0.30762 0.31688 0.34063 0.34226 Eigenvalues --- 0.34271 0.34356 0.34431 0.34667 0.35983 Eigenvalues --- 0.38437 0.40793 0.41057 0.42190 0.43443 Eigenvalues --- 0.45205 0.47684 0.51369 0.51383 0.51801 Eigenvalues --- 0.52295 0.55774 0.71118 0.77362 0.77781 Eigenvalues --- 0.93159 0.95823 0.97144 1.014271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.54732 -0.14396 -0.53541 0.06590 0.10184 DIIS coeff's: -0.03732 0.00538 0.00598 -0.01189 -0.00932 DIIS coeff's: 0.01120 0.00056 -0.00029 Cosine: 0.914 > 0.500 Length: 1.386 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00064930 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89154 -0.00000 -0.00000 -0.00000 -0.00000 2.89153 R2 2.56915 0.00000 -0.00000 0.00000 0.00000 2.56915 R3 2.27906 0.00000 0.00000 -0.00000 0.00000 2.27906 R4 2.92221 -0.00000 -0.00004 -0.00001 -0.00005 2.92216 R5 2.68486 0.00000 0.00000 0.00000 0.00000 2.68486 R6 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R7 2.92460 0.00000 0.00006 0.00001 0.00007 2.92467 R8 2.69727 -0.00000 0.00002 -0.00000 0.00001 2.69728 R9 2.06471 -0.00000 -0.00001 0.00000 -0.00001 2.06470 R10 2.90734 -0.00000 0.00001 -0.00000 0.00000 2.90735 R11 2.67799 0.00000 -0.00001 -0.00000 -0.00001 2.67798 R12 2.07263 -0.00000 -0.00000 -0.00000 -0.00000 2.07263 R13 2.87732 0.00000 0.00000 0.00000 0.00000 2.87733 R14 2.68415 -0.00000 -0.00002 0.00000 -0.00001 2.68413 R15 2.08390 0.00000 0.00001 0.00000 0.00001 2.08392 R16 2.75021 0.00000 -0.00000 0.00000 0.00000 2.75021 R17 2.06788 0.00000 0.00000 0.00000 0.00000 2.06789 R18 2.06256 -0.00000 -0.00000 0.00000 -0.00000 2.06256 R19 1.84392 0.00000 -0.00001 0.00001 0.00000 1.84392 R20 1.83451 0.00000 -0.00000 0.00000 -0.00000 1.83451 R21 1.84754 0.00000 0.00000 0.00000 0.00000 1.84754 R22 1.84156 0.00000 0.00001 0.00000 0.00001 1.84157 R23 1.83563 0.00000 0.00000 0.00000 0.00000 1.83564 R24 3.01854 0.00000 0.00003 -0.00000 0.00003 3.01857 R25 2.78609 0.00000 -0.00001 0.00001 -0.00000 2.78609 R26 3.04981 -0.00000 -0.00002 -0.00000 -0.00003 3.04979 R27 3.07268 -0.00000 -0.00001 -0.00000 -0.00001 3.07267 R28 1.83533 0.00000 0.00000 -0.00000 0.00000 1.83533 R29 1.83653 0.00000 0.00000 0.00000 0.00000 1.83653 A1 1.95049 -0.00000 -0.00000 -0.00001 -0.00001 1.95048 A2 2.18055 0.00000 0.00000 0.00000 0.00001 2.18056 A3 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A4 1.92208 -0.00000 -0.00002 0.00001 -0.00001 1.92207 A5 1.96910 0.00000 0.00002 -0.00000 0.00001 1.96911 A6 1.84778 -0.00000 0.00002 -0.00001 0.00001 1.84779 A7 1.88353 0.00000 -0.00002 0.00001 -0.00002 1.88351 A8 1.90502 -0.00000 0.00001 -0.00000 0.00000 1.90502 A9 1.93590 -0.00000 0.00001 -0.00000 0.00001 1.93590 A10 1.98870 0.00000 0.00003 0.00001 0.00004 1.98874 A11 1.89364 -0.00000 -0.00002 -0.00000 -0.00002 1.89362 A12 1.88702 -0.00000 -0.00002 0.00001 -0.00002 1.88701 A13 1.90659 -0.00000 0.00001 -0.00001 0.00000 1.90659 A14 1.89165 0.00000 0.00003 -0.00000 0.00003 1.89168 A15 1.89425 -0.00000 -0.00004 -0.00000 -0.00004 1.89421 A16 1.92392 -0.00000 -0.00002 -0.00001 -0.00003 1.92389 A17 1.94070 0.00000 0.00001 0.00000 0.00001 1.94070 A18 1.91604 0.00000 0.00003 -0.00000 0.00003 1.91607 A19 1.93120 0.00000 -0.00001 0.00000 -0.00001 1.93119 A20 1.88064 0.00000 -0.00001 0.00000 -0.00000 1.88064 A21 1.86959 -0.00000 0.00001 0.00000 0.00001 1.86960 A22 1.94177 -0.00000 -0.00000 -0.00000 -0.00001 1.94176 A23 1.86791 0.00000 0.00001 0.00001 0.00001 1.86793 A24 1.89837 -0.00000 -0.00001 -0.00000 -0.00001 1.89837 A25 1.93045 0.00000 0.00000 0.00000 0.00001 1.93046 A26 1.89258 0.00000 0.00001 -0.00001 -0.00000 1.89258 A27 1.93284 -0.00000 -0.00000 0.00000 -0.00000 1.93284 A28 1.84653 -0.00000 -0.00000 -0.00000 -0.00001 1.84652 A29 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 A30 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A31 1.89543 -0.00000 -0.00001 -0.00000 -0.00001 1.89542 A32 1.91856 0.00000 0.00000 0.00000 0.00001 1.91856 A33 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A34 1.86552 -0.00000 0.00000 -0.00000 -0.00000 1.86552 A35 1.88761 -0.00000 0.00000 -0.00000 -0.00000 1.88761 A36 1.82450 -0.00000 -0.00004 -0.00002 -0.00006 1.82444 A37 1.82604 0.00000 -0.00003 0.00000 -0.00003 1.82602 A38 1.86485 0.00000 -0.00000 0.00001 0.00000 1.86485 A39 2.13813 0.00000 0.00002 -0.00001 0.00001 2.13814 A40 1.98817 0.00000 0.00001 -0.00000 0.00000 1.98817 A41 1.76244 -0.00000 -0.00002 0.00000 -0.00001 1.76243 A42 1.85374 -0.00000 -0.00002 -0.00000 -0.00002 1.85372 A43 2.06752 0.00000 -0.00000 0.00001 0.00000 2.06752 A44 1.99060 -0.00000 0.00000 -0.00000 -0.00000 1.99060 A45 1.77105 0.00000 0.00003 -0.00000 0.00002 1.77107 A46 1.94897 0.00000 0.00003 -0.00000 0.00003 1.94900 A47 1.90667 -0.00000 0.00002 -0.00002 -0.00001 1.90666 D1 -2.29329 -0.00000 0.00001 -0.00002 -0.00001 -2.29330 D2 -0.18764 0.00000 -0.00002 -0.00001 -0.00004 -0.18768 D3 1.93276 -0.00000 0.00001 -0.00002 -0.00002 1.93274 D4 0.88836 -0.00000 -0.00000 -0.00002 -0.00002 0.88833 D5 2.99400 0.00000 -0.00004 -0.00001 -0.00005 2.99395 D6 -1.16879 -0.00000 -0.00001 -0.00002 -0.00003 -1.16882 D7 -3.10398 0.00000 -0.00009 0.00004 -0.00005 -3.10403 D8 -0.00165 0.00000 -0.00008 0.00004 -0.00004 -0.00169 D9 -2.73483 -0.00000 -0.00039 -0.00003 -0.00042 -2.73525 D10 1.42044 0.00000 -0.00042 -0.00002 -0.00044 1.42000 D11 -0.63073 0.00000 -0.00035 -0.00002 -0.00037 -0.63110 D12 1.39203 -0.00000 -0.00038 -0.00003 -0.00042 1.39162 D13 -0.73589 -0.00000 -0.00041 -0.00003 -0.00043 -0.73632 D14 -2.78706 0.00000 -0.00034 -0.00002 -0.00036 -2.78742 D15 -0.71337 -0.00000 -0.00038 -0.00003 -0.00042 -0.71379 D16 -2.84129 -0.00000 -0.00040 -0.00003 -0.00043 -2.84172 D17 1.39073 0.00000 -0.00034 -0.00003 -0.00036 1.39036 D18 0.46374 -0.00000 0.00005 -0.00004 0.00002 0.46376 D19 2.59127 -0.00000 0.00002 -0.00002 -0.00000 2.59127 D20 -1.60595 -0.00000 0.00001 -0.00002 -0.00001 -1.60596 D21 2.76798 -0.00000 -0.00070 -0.00006 -0.00076 2.76722 D22 -1.36681 -0.00000 -0.00073 -0.00006 -0.00079 -1.36760 D23 0.69892 0.00000 -0.00069 -0.00006 -0.00075 0.69817 D24 -1.39445 -0.00000 -0.00070 -0.00006 -0.00076 -1.39520 D25 0.75395 -0.00000 -0.00072 -0.00006 -0.00079 0.75317 D26 2.81968 0.00000 -0.00069 -0.00006 -0.00075 2.81893 D27 0.66648 -0.00000 -0.00072 -0.00007 -0.00079 0.66569 D28 2.81487 -0.00000 -0.00074 -0.00007 -0.00081 2.81406 D29 -1.40258 -0.00000 -0.00071 -0.00007 -0.00078 -1.40336 D30 0.45688 0.00000 0.00043 0.00006 0.00049 0.45737 D31 -1.72046 0.00000 0.00039 0.00006 0.00045 -1.72001 D32 2.50343 0.00000 0.00037 0.00007 0.00044 2.50387 D33 3.06334 0.00000 0.00004 -0.00001 0.00003 3.06337 D34 -1.10915 0.00000 0.00005 -0.00000 0.00004 -1.10911 D35 0.97979 0.00000 0.00004 0.00000 0.00004 0.97983 D36 0.90940 -0.00000 0.00006 -0.00001 0.00005 0.90945 D37 3.02009 0.00000 0.00006 0.00000 0.00006 3.02016 D38 -1.17415 0.00000 0.00006 0.00001 0.00006 -1.17409 D39 -1.12923 -0.00000 0.00005 -0.00001 0.00004 -1.12919 D40 0.98146 0.00000 0.00006 -0.00000 0.00006 0.98151 D41 3.07040 0.00000 0.00005 0.00000 0.00005 3.07045 D42 -0.73127 0.00000 0.00021 -0.00002 0.00019 -0.73109 D43 1.41294 -0.00000 0.00018 -0.00003 0.00015 1.41309 D44 -2.82479 -0.00000 0.00017 -0.00002 0.00015 -2.82465 D45 3.09461 0.00000 -0.00015 0.00001 -0.00015 3.09446 D46 1.04329 0.00000 -0.00014 0.00001 -0.00013 1.04316 D47 -1.10276 0.00000 -0.00015 0.00001 -0.00014 -1.10290 D48 1.02103 -0.00000 -0.00016 -0.00000 -0.00016 1.02086 D49 -1.03029 -0.00000 -0.00015 -0.00000 -0.00015 -1.03044 D50 3.10684 -0.00000 -0.00016 0.00000 -0.00016 3.10669 D51 -1.10157 -0.00000 -0.00016 -0.00000 -0.00016 -1.10174 D52 3.13030 0.00000 -0.00015 0.00000 -0.00015 3.13015 D53 0.98425 -0.00000 -0.00016 0.00000 -0.00016 0.98409 D54 -3.06139 0.00000 0.00034 0.00003 0.00036 -3.06103 D55 -0.94354 0.00000 0.00034 0.00003 0.00037 -0.94317 D56 1.15514 0.00000 0.00034 0.00002 0.00037 1.15551 D57 3.05928 -0.00000 -0.00008 -0.00006 -0.00014 3.05914 D58 -1.14678 -0.00000 -0.00008 -0.00006 -0.00014 -1.14692 D59 0.95486 -0.00000 -0.00008 -0.00006 -0.00015 0.95471 D60 -3.12784 -0.00000 -0.00009 -0.00002 -0.00011 -3.12795 D61 0.91955 -0.00000 -0.00008 -0.00003 -0.00011 0.91944 D62 -0.92197 -0.00000 -0.00010 -0.00003 -0.00012 -0.92209 D63 3.08693 -0.00000 -0.00029 -0.00002 -0.00031 3.08662 D64 0.90371 -0.00000 -0.00029 -0.00002 -0.00031 0.90340 D65 -1.28961 -0.00000 -0.00031 -0.00002 -0.00033 -1.28994 D66 -1.80232 -0.00000 0.00003 0.00003 0.00006 -1.80225 D67 0.40209 -0.00000 0.00003 0.00002 0.00005 0.40214 D68 2.64558 0.00000 0.00005 0.00003 0.00007 2.64565 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000649 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530134 0.000000 3 C 2.522062 1.546342 0.000000 4 C 3.885054 2.594071 1.547669 0.000000 5 C 4.933326 3.899800 2.531607 1.538501 0.000000 6 C 6.289637 5.101068 3.889146 2.526610 1.522615 7 O 1.359536 2.394088 3.565392 4.918293 6.080709 8 O 1.206028 2.430930 2.975424 4.305090 5.060755 9 O 2.458925 1.420769 2.400319 3.157074 4.597990 10 O 3.113043 2.414309 1.427340 2.426607 3.118162 11 O 4.640128 3.195740 2.447318 1.417126 2.431649 12 O 4.833271 4.120859 2.897256 2.379929 1.420383 13 O 7.270099 6.249007 4.905960 3.763205 2.375491 14 P 8.823378 7.735327 6.439251 5.185854 3.916454 15 O 9.757429 8.807848 7.433336 6.338418 4.921931 16 O 9.003036 7.840430 6.760214 5.362793 4.368307 17 O 9.281797 8.056911 6.790316 5.471931 4.434838 18 H 2.115153 1.100656 2.172383 2.699547 4.022892 19 H 2.560086 2.153067 1.092592 2.157713 2.584919 20 H 4.007967 2.704181 2.178818 1.096789 2.144515 21 H 5.148792 4.239862 2.721582 2.162129 1.102761 22 H 6.432232 5.206057 4.229933 2.778976 2.168009 23 H 6.678183 5.376735 4.210456 2.816097 2.175012 24 H 1.889742 3.229224 4.284866 5.703078 6.755427 25 H 2.424857 1.954581 3.188234 4.092306 5.516681 26 H 3.049924 2.288091 1.921844 2.864610 3.851612 27 H 4.604759 3.296443 2.426060 1.911864 2.720376 28 H 5.723386 5.073022 3.788326 3.222962 1.939294 29 H 9.958361 8.778422 7.719523 6.302490 5.331132 30 H 9.793673 8.622629 7.281736 6.071848 4.959891 6 7 8 9 10 6 C 0.000000 7 O 7.404712 0.000000 8 O 6.472040 2.258684 0.000000 9 O 5.625327 2.596714 3.596790 0.000000 10 O 4.422645 3.781332 3.683867 2.623619 0.000000 11 O 2.858299 5.396743 5.316684 3.114290 2.714126 12 O 2.420373 6.127530 4.629433 5.163090 3.775438 13 O 1.455348 8.449564 7.271097 6.889706 5.329075 14 P 2.677342 9.988506 8.844534 8.286836 6.817824 15 O 3.936237 10.961054 9.643967 9.454098 7.745669 16 O 2.979566 10.184803 9.045720 8.410571 7.397518 17 O 3.107517 10.316563 9.494259 8.338664 6.941101 18 H 5.047128 3.018985 2.763822 2.084878 3.342628 19 H 4.066923 3.795393 2.534301 3.307026 2.054822 20 H 2.778105 5.083451 4.377255 3.390798 3.350773 21 H 2.143938 6.203773 5.287983 4.809165 2.787548 22 H 1.094278 7.572852 6.601977 5.783497 5.023434 23 H 1.091459 7.665343 7.025167 5.630131 4.491605 24 H 8.136490 0.975760 2.305736 3.569255 4.480858 25 H 6.581919 2.061165 3.629498 0.970780 3.328570 26 H 5.029408 3.403367 3.889589 1.972151 0.977677 27 H 3.345686 5.245680 5.321005 3.052907 2.149480 28 H 2.519371 7.019609 5.430896 6.092993 4.500320 29 H 3.916925 11.133577 10.003615 9.314250 8.338780 30 H 3.795796 10.804990 9.989059 8.879142 7.276880 11 12 13 14 15 11 O 0.000000 12 O 3.633337 0.000000 13 O 4.213902 2.762768 0.000000 14 P 5.408020 4.297136 1.597356 0.000000 15 O 6.684605 5.050147 2.575751 1.474334 0.000000 16 O 5.599701 4.622632 2.477531 1.613878 2.654442 17 O 5.266950 5.235474 2.577889 1.625986 2.602237 18 H 3.406027 4.092571 6.239864 7.660009 8.780726 19 H 3.346210 2.416588 4.832686 6.420199 7.253597 20 H 2.031327 2.568516 4.057374 5.376151 6.582611 21 H 2.739593 2.084016 2.621624 4.121895 4.961997 22 H 3.181997 2.688846 2.081199 2.971778 4.289223 23 H 2.580684 3.371800 2.095710 2.912600 4.257207 24 H 6.286620 6.653150 9.098299 10.663592 11.562414 25 H 4.076396 5.982005 7.833153 9.246187 10.399619 26 H 2.802561 4.592591 6.069944 7.504989 8.519050 27 H 0.974516 3.964030 4.536610 5.764867 6.944795 28 H 4.343152 0.971378 2.309039 3.754485 4.290614 29 H 6.462734 5.579694 3.359106 2.169193 2.864017 30 H 5.844204 5.759552 3.092407 2.151731 2.620910 16 17 18 19 20 16 O 0.000000 17 O 2.508493 0.000000 18 H 7.543738 8.072428 0.000000 19 H 6.791972 7.003738 2.611820 0.000000 20 H 5.228546 5.787388 2.348854 2.628094 0.000000 21 H 4.923037 4.471442 4.617905 2.761792 3.052843 22 H 2.654668 3.539524 4.918439 4.406560 2.582767 23 H 3.302119 2.724406 5.414460 4.613271 3.210251 24 H 10.887762 11.074265 3.776781 4.314144 5.857601 25 H 9.351266 9.308808 2.540259 3.956415 4.255021 26 H 7.998522 7.492814 3.285578 2.761211 3.667972 27 H 6.189199 5.526284 3.793752 3.351475 2.794719 28 H 4.239375 4.882608 5.061749 3.253910 3.441070 29 H 0.971216 2.797863 8.454550 7.762849 6.141456 30 H 3.322208 0.971848 8.734094 7.464089 6.507071 21 22 23 24 25 21 H 0.000000 22 H 3.064246 0.000000 23 H 2.472362 1.790696 0.000000 24 H 6.846512 8.311529 8.464287 0.000000 25 H 5.705577 6.712677 6.600728 3.014054 0.000000 26 H 3.612682 5.549982 4.964339 4.199143 2.602916 27 H 2.633360 3.899420 2.979681 6.116581 3.976703 28 H 2.352190 2.870366 3.521221 7.502870 6.920812 29 H 5.850994 3.575227 4.122937 11.844196 10.254676 30 H 4.795924 4.377449 3.387166 11.541307 9.843245 26 27 28 29 30 26 H 0.000000 27 H 2.194865 0.000000 28 H 5.371886 4.626719 0.000000 29 H 8.922251 7.053264 5.157635 0.000000 30 H 7.853141 5.963473 5.331380 3.514469 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555322 -0.784938 0.172541 2 6 0 -3.455188 0.200381 0.572741 3 6 0 -2.189533 -0.038965 -0.282830 4 6 0 -0.882156 0.464254 0.375056 5 6 0 0.332393 -0.255274 -0.236611 6 6 0 1.638396 0.299990 0.315107 7 8 0 -5.744057 -0.157442 -0.031162 8 8 0 -4.414566 -1.979615 0.086294 9 8 0 -3.843900 1.556997 0.408185 10 8 0 -2.363736 0.612044 -1.541059 11 8 0 -0.749699 1.868948 0.242634 12 8 0 0.201926 -1.633777 0.079929 13 8 0 2.694689 -0.500285 -0.286426 14 15 0 4.244363 -0.183434 -0.063571 15 8 0 5.150755 -1.103002 -0.775266 16 8 0 4.317589 -0.125128 1.547590 17 8 0 4.448273 1.381878 -0.453507 18 1 0 -3.224963 -0.017367 1.626794 19 1 0 -2.095885 -1.113383 -0.457800 20 1 0 -0.897175 0.241166 1.448812 21 1 0 0.322257 -0.102641 -1.328711 22 1 0 1.684407 0.178721 1.401671 23 1 0 1.771055 1.350516 0.050382 24 1 0 -6.396804 -0.849922 -0.246800 25 1 0 -4.810385 1.606133 0.485039 26 1 0 -2.989855 1.339800 -1.356132 27 1 0 -1.032229 2.057687 -0.670731 28 1 0 1.005542 -2.073981 -0.242555 29 1 0 5.226295 0.015001 1.860443 30 1 0 4.862578 1.442147 -1.330553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237501 0.1384977 0.1322251 285 basis functions, 552 primitive gaussians, 285 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7940341170 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1330.10008848 A.U. after 7 cycles Convg = 0.3610D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000003952 RMS 0.000000700 Step number 54 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.70D+00 RLast= 2.95D-03 DXMaxT set to 5.37D-02 Eigenvalues --- 0.00038 0.00095 0.00166 0.00268 0.00300 Eigenvalues --- 0.00331 0.00400 0.00433 0.00562 0.00901 Eigenvalues --- 0.01096 0.01785 0.02627 0.03475 0.03913 Eigenvalues --- 0.04490 0.04588 0.04757 0.04996 0.05093 Eigenvalues --- 0.05547 0.05610 0.05760 0.06062 0.06522 Eigenvalues --- 0.07308 0.07345 0.07894 0.08485 0.11085 Eigenvalues --- 0.11542 0.13502 0.13966 0.14262 0.15238 Eigenvalues --- 0.15822 0.16142 0.16344 0.16591 0.17124 Eigenvalues --- 0.17332 0.17793 0.18008 0.19327 0.19891 Eigenvalues --- 0.20132 0.20429 0.20603 0.21143 0.21977 Eigenvalues --- 0.22521 0.23615 0.23977 0.25220 0.27532 Eigenvalues --- 0.28435 0.30625 0.31654 0.34069 0.34226 Eigenvalues --- 0.34268 0.34355 0.34429 0.34660 0.35954 Eigenvalues --- 0.38459 0.40605 0.41096 0.42247 0.43341 Eigenvalues --- 0.45764 0.47682 0.51365 0.51380 0.51798 Eigenvalues --- 0.52297 0.56005 0.70938 0.77345 0.77851 Eigenvalues --- 0.93195 0.95818 0.97204 1.016251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.31877 -0.34885 -0.16114 0.21813 0.02255 DIIS coeff's: -0.06335 0.01708 -0.00438 -0.00163 0.00405 DIIS coeff's: 0.00151 -0.00074 -0.00200 Cosine: 0.983 > 0.500 Length: 1.298 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00011516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89153 0.00000 0.00000 0.00000 0.00000 2.89154 R2 2.56915 0.00000 -0.00000 0.00000 0.00000 2.56915 R3 2.27906 -0.00000 0.00000 -0.00000 -0.00000 2.27906 R4 2.92216 -0.00000 -0.00001 -0.00001 -0.00001 2.92215 R5 2.68486 0.00000 0.00000 0.00000 0.00000 2.68486 R6 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R7 2.92467 0.00000 0.00001 0.00000 0.00001 2.92468 R8 2.69728 0.00000 0.00000 0.00000 0.00000 2.69729 R9 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R10 2.90735 -0.00000 -0.00000 -0.00000 -0.00000 2.90734 R11 2.67798 -0.00000 -0.00000 -0.00000 -0.00000 2.67798 R12 2.07263 0.00000 -0.00000 0.00000 -0.00000 2.07263 R13 2.87733 -0.00000 0.00000 -0.00000 0.00000 2.87733 R14 2.68413 -0.00000 -0.00000 -0.00000 -0.00000 2.68413 R15 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 R16 2.75021 0.00000 0.00000 -0.00000 0.00000 2.75021 R17 2.06789 0.00000 0.00000 -0.00000 0.00000 2.06789 R18 2.06256 0.00000 0.00000 -0.00000 -0.00000 2.06256 R19 1.84392 0.00000 0.00000 0.00000 0.00000 1.84392 R20 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R21 1.84754 0.00000 0.00000 0.00000 0.00000 1.84754 R22 1.84157 0.00000 0.00000 -0.00000 0.00000 1.84157 R23 1.83564 -0.00000 0.00000 -0.00000 0.00000 1.83564 R24 3.01857 -0.00000 0.00000 -0.00000 -0.00000 3.01857 R25 2.78609 0.00000 0.00000 0.00000 0.00000 2.78609 R26 3.04979 0.00000 -0.00000 0.00000 -0.00000 3.04979 R27 3.07267 -0.00000 -0.00000 0.00000 -0.00000 3.07267 R28 1.83533 -0.00000 -0.00000 -0.00000 -0.00000 1.83533 R29 1.83653 0.00000 0.00000 0.00000 0.00000 1.83653 A1 1.95048 -0.00000 -0.00000 0.00000 -0.00000 1.95048 A2 2.18056 0.00000 0.00000 0.00000 0.00000 2.18056 A3 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A4 1.92207 0.00000 0.00000 -0.00000 0.00000 1.92207 A5 1.96911 -0.00000 -0.00000 0.00000 0.00000 1.96911 A6 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 A7 1.88351 0.00000 -0.00000 0.00000 -0.00000 1.88351 A8 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A9 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A10 1.98874 0.00000 0.00001 -0.00000 0.00001 1.98875 A11 1.89362 0.00000 -0.00000 0.00000 0.00000 1.89362 A12 1.88701 -0.00000 -0.00000 -0.00000 -0.00000 1.88700 A13 1.90659 0.00000 -0.00000 0.00000 0.00000 1.90659 A14 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A15 1.89421 -0.00000 -0.00000 -0.00000 -0.00001 1.89420 A16 1.92389 -0.00000 -0.00000 -0.00000 -0.00000 1.92389 A17 1.94070 0.00000 0.00000 0.00000 0.00000 1.94071 A18 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A19 1.93119 -0.00000 -0.00000 -0.00000 -0.00000 1.93119 A20 1.88064 0.00000 0.00000 0.00000 0.00000 1.88064 A21 1.86960 -0.00000 0.00000 -0.00000 -0.00000 1.86960 A22 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A23 1.86793 -0.00000 0.00000 -0.00000 -0.00000 1.86793 A24 1.89837 0.00000 -0.00000 0.00000 0.00000 1.89837 A25 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A26 1.89258 -0.00000 -0.00000 0.00000 -0.00000 1.89257 A27 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A28 1.84652 0.00000 -0.00000 0.00000 0.00000 1.84652 A29 1.93419 0.00000 0.00000 0.00000 0.00001 1.93419 A30 1.94697 -0.00000 -0.00000 -0.00000 -0.00000 1.94697 A31 1.89542 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A32 1.91856 0.00000 0.00000 -0.00000 0.00000 1.91856 A33 1.92025 -0.00000 -0.00000 0.00000 -0.00000 1.92025 A34 1.86552 -0.00000 -0.00000 -0.00000 -0.00000 1.86552 A35 1.88761 -0.00000 -0.00000 0.00000 -0.00000 1.88761 A36 1.82444 0.00000 -0.00001 0.00000 -0.00000 1.82443 A37 1.82602 -0.00000 -0.00001 0.00000 -0.00001 1.82601 A38 1.86485 -0.00000 0.00000 -0.00000 -0.00000 1.86485 A39 2.13814 -0.00000 0.00000 -0.00001 -0.00000 2.13814 A40 1.98817 -0.00000 0.00000 -0.00000 -0.00000 1.98817 A41 1.76243 0.00000 0.00000 0.00000 0.00000 1.76244 A42 1.85372 0.00000 -0.00001 0.00001 0.00000 1.85372 A43 2.06752 0.00000 -0.00000 0.00000 -0.00000 2.06752 A44 1.99060 -0.00000 -0.00000 -0.00000 -0.00000 1.99060 A45 1.77107 -0.00000 0.00000 0.00000 0.00001 1.77108 A46 1.94900 0.00000 -0.00000 0.00000 0.00000 1.94900 A47 1.90666 -0.00000 -0.00001 0.00000 -0.00001 1.90665 D1 -2.29330 -0.00000 -0.00002 -0.00002 -0.00004 -2.29334 D2 -0.18768 0.00000 -0.00002 -0.00002 -0.00004 -0.18771 D3 1.93274 -0.00000 -0.00002 -0.00002 -0.00004 1.93270 D4 0.88833 -0.00000 -0.00002 -0.00002 -0.00004 0.88829 D5 2.99395 0.00000 -0.00002 -0.00001 -0.00003 2.99392 D6 -1.16882 -0.00000 -0.00002 -0.00001 -0.00004 -1.16885 D7 -3.10403 0.00000 0.00001 0.00002 0.00003 -3.10400 D8 -0.00169 0.00000 0.00001 0.00002 0.00003 -0.00166 D9 -2.73525 0.00000 -0.00004 -0.00001 -0.00005 -2.73530 D10 1.42000 0.00000 -0.00004 -0.00001 -0.00006 1.41994 D11 -0.63110 0.00000 -0.00004 -0.00001 -0.00005 -0.63115 D12 1.39162 0.00000 -0.00004 -0.00001 -0.00005 1.39156 D13 -0.73632 -0.00000 -0.00004 -0.00002 -0.00006 -0.73638 D14 -2.78742 -0.00000 -0.00004 -0.00002 -0.00005 -2.78747 D15 -0.71379 0.00000 -0.00004 -0.00001 -0.00005 -0.71384 D16 -2.84172 -0.00000 -0.00004 -0.00002 -0.00006 -2.84178 D17 1.39036 -0.00000 -0.00004 -0.00001 -0.00005 1.39031 D18 0.46376 -0.00000 0.00000 -0.00001 -0.00001 0.46375 D19 2.59127 -0.00000 0.00001 -0.00001 -0.00000 2.59126 D20 -1.60596 -0.00000 0.00001 -0.00001 -0.00000 -1.60597 D21 2.76722 -0.00000 -0.00010 -0.00002 -0.00012 2.76710 D22 -1.36760 -0.00000 -0.00010 -0.00002 -0.00012 -1.36771 D23 0.69817 -0.00000 -0.00010 -0.00002 -0.00012 0.69805 D24 -1.39520 0.00000 -0.00010 -0.00001 -0.00011 -1.39531 D25 0.75317 0.00000 -0.00010 -0.00001 -0.00011 0.75305 D26 2.81893 0.00000 -0.00010 -0.00002 -0.00011 2.81882 D27 0.66569 -0.00000 -0.00010 -0.00002 -0.00012 0.66557 D28 2.81406 -0.00000 -0.00010 -0.00002 -0.00012 2.81394 D29 -1.40336 -0.00000 -0.00010 -0.00002 -0.00012 -1.40348 D30 0.45737 0.00000 0.00006 0.00003 0.00008 0.45746 D31 -1.72001 0.00000 0.00005 0.00003 0.00008 -1.71993 D32 2.50387 0.00000 0.00005 0.00003 0.00008 2.50395 D33 3.06337 0.00000 -0.00000 0.00000 0.00000 3.06337 D34 -1.10911 0.00000 0.00000 -0.00000 0.00000 -1.10911 D35 0.97983 0.00000 0.00000 -0.00000 0.00000 0.97983 D36 0.90945 -0.00000 0.00000 0.00000 0.00000 0.90946 D37 3.02016 -0.00000 0.00001 -0.00000 0.00000 3.02016 D38 -1.17409 -0.00000 0.00001 -0.00000 0.00000 -1.17409 D39 -1.12919 0.00000 0.00000 0.00000 0.00000 -1.12919 D40 0.98151 0.00000 0.00001 -0.00000 0.00001 0.98152 D41 3.07045 0.00000 0.00001 -0.00000 0.00000 3.07046 D42 -0.73109 -0.00000 0.00002 -0.00001 0.00001 -0.73108 D43 1.41309 -0.00000 0.00001 -0.00001 0.00000 1.41310 D44 -2.82465 -0.00000 0.00001 -0.00001 0.00000 -2.82464 D45 3.09446 -0.00000 -0.00002 -0.00001 -0.00002 3.09444 D46 1.04316 -0.00000 -0.00001 -0.00001 -0.00002 1.04314 D47 -1.10290 -0.00000 -0.00001 -0.00001 -0.00002 -1.10292 D48 1.02086 -0.00000 -0.00002 -0.00000 -0.00002 1.02084 D49 -1.03044 -0.00000 -0.00002 -0.00000 -0.00002 -1.03046 D50 3.10669 0.00000 -0.00002 -0.00001 -0.00002 3.10666 D51 -1.10174 0.00000 -0.00002 -0.00000 -0.00002 -1.10176 D52 3.13015 0.00000 -0.00002 -0.00000 -0.00002 3.13013 D53 0.98409 0.00000 -0.00001 -0.00000 -0.00002 0.98407 D54 -3.06103 -0.00000 0.00004 -0.00002 0.00003 -3.06100 D55 -0.94317 -0.00000 0.00005 -0.00002 0.00003 -0.94315 D56 1.15551 -0.00000 0.00004 -0.00002 0.00003 1.15553 D57 3.05914 -0.00000 -0.00003 -0.00005 -0.00008 3.05906 D58 -1.14692 -0.00000 -0.00003 -0.00004 -0.00007 -1.14699 D59 0.95471 -0.00000 -0.00003 -0.00004 -0.00008 0.95464 D60 -3.12795 -0.00000 -0.00001 -0.00003 -0.00004 -3.12799 D61 0.91944 -0.00000 -0.00001 -0.00003 -0.00004 0.91941 D62 -0.92209 -0.00000 -0.00001 -0.00003 -0.00004 -0.92214 D63 3.08662 -0.00000 -0.00011 0.00002 -0.00009 3.08653 D64 0.90340 -0.00000 -0.00011 0.00002 -0.00009 0.90331 D65 -1.28994 0.00000 -0.00011 0.00002 -0.00009 -1.29003 D66 -1.80225 0.00000 -0.00000 -0.00000 -0.00000 -1.80226 D67 0.40214 -0.00000 -0.00001 -0.00000 -0.00001 0.40213 D68 2.64565 -0.00000 -0.00001 -0.00000 -0.00001 2.64564 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000115 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3595 -DE/DX = 0.0 ! ! R3 R(1,8) 1.206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5463 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4208 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5477 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4273 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5385 -DE/DX = 0.0 ! ! R11 R(4,11) 1.4171 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0968 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5226 -DE/DX = 0.0 ! ! R14 R(5,12) 1.4204 -DE/DX = 0.0 ! ! R15 R(5,21) 1.1028 -DE/DX = 0.0 ! ! R16 R(6,13) 1.4553 -DE/DX = 0.0 ! ! R17 R(6,22) 1.0943 -DE/DX = 0.0 ! ! R18 R(6,23) 1.0915 -DE/DX = 0.0 ! ! R19 R(7,24) 0.9758 -DE/DX = 0.0 ! ! R20 R(9,25) 0.9708 -DE/DX = 0.0 ! ! R21 R(10,26) 0.9777 -DE/DX = 0.0 ! ! R22 R(11,27) 0.9745 -DE/DX = 0.0 ! ! R23 R(12,28) 0.9714 -DE/DX = 0.0 ! ! R24 R(13,14) 1.5974 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4743 -DE/DX = 0.0 ! ! R26 R(14,16) 1.6139 -DE/DX = 0.0 ! ! R27 R(14,17) 1.626 -DE/DX = 0.0 ! ! R28 R(16,29) 0.9712 -DE/DX = 0.0 ! ! R29 R(17,30) 0.9718 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.7543 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.9369 -DE/DX = 0.0 ! ! A3 A(7,1,8) 123.2669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1263 -DE/DX = 0.0 ! ! A5 A(1,2,9) 112.8218 -DE/DX = 0.0 ! ! A6 A(1,2,18) 105.8706 -DE/DX = 0.0 ! ! A7 A(3,2,9) 107.9172 -DE/DX = 0.0 ! ! A8 A(3,2,18) 109.1496 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.919 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.9466 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.4963 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.1175 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.2395 -DE/DX = 0.0 ! ! A14 A(4,3,19) 108.3854 -DE/DX = 0.0 ! ! A15 A(10,3,19) 108.5303 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.2307 -DE/DX = 0.0 ! ! A17 A(3,4,11) 111.1941 -DE/DX = 0.0 ! ! A18 A(3,4,20) 109.7826 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.6488 -DE/DX = 0.0 ! ! A20 A(5,4,20) 107.7526 -DE/DX = 0.0 ! ! A21 A(11,4,20) 107.1203 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.2547 -DE/DX = 0.0 ! ! A23 A(4,5,12) 107.0243 -DE/DX = 0.0 ! ! A24 A(4,5,21) 108.7683 -DE/DX = 0.0 ! ! A25 A(6,5,12) 110.6072 -DE/DX = 0.0 ! ! A26 A(6,5,21) 108.4366 -DE/DX = 0.0 ! ! A27 A(12,5,21) 110.7436 -DE/DX = 0.0 ! ! A28 A(5,6,13) 105.798 -DE/DX = 0.0 ! ! A29 A(5,6,22) 110.8208 -DE/DX = 0.0 ! ! A30 A(5,6,23) 111.5534 -DE/DX = 0.0 ! ! A31 A(13,6,22) 108.5998 -DE/DX = 0.0 ! ! A32 A(13,6,23) 109.9255 -DE/DX = 0.0 ! ! A33 A(22,6,23) 110.0224 -DE/DX = 0.0 ! ! A34 A(1,7,24) 106.8864 -DE/DX = 0.0 ! ! A35 A(2,9,25) 108.1522 -DE/DX = 0.0 ! ! A36 A(3,10,26) 104.5325 -DE/DX = 0.0 ! ! A37 A(4,11,27) 104.623 -DE/DX = 0.0 ! ! A38 A(5,12,28) 106.8483 -DE/DX = 0.0 ! ! A39 A(6,13,14) 122.5065 -DE/DX = 0.0 ! ! A40 A(13,14,15) 113.9138 -DE/DX = 0.0 ! ! A41 A(13,14,16) 100.9799 -DE/DX = 0.0 ! ! A42 A(13,14,17) 106.2103 -DE/DX = 0.0 ! ! A43 A(15,14,16) 118.4603 -DE/DX = 0.0 ! ! A44 A(15,14,17) 114.053 -DE/DX = 0.0 ! ! A45 A(16,14,17) 101.4751 -DE/DX = 0.0 ! ! A46 A(14,16,29) 111.6692 -DE/DX = 0.0 ! ! A47 A(14,17,30) 109.2435 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -131.3963 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -10.753 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) 110.7378 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 50.8976 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 171.5409 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -66.9683 -DE/DX = 0.0 ! ! D7 D(2,1,7,24) -177.8477 -DE/DX = 0.0 ! ! D8 D(8,1,7,24) -0.0968 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -156.7184 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 81.36 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -36.1594 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) 79.7337 -DE/DX = 0.0 ! ! D13 D(9,2,3,10) -42.1879 -DE/DX = 0.0 ! ! D14 D(9,2,3,19) -159.7074 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -40.8969 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -162.8185 -DE/DX = 0.0 ! ! D17 D(18,2,3,19) 79.662 -DE/DX = 0.0 ! ! D18 D(1,2,9,25) 26.5713 -DE/DX = 0.0 ! ! D19 D(3,2,9,25) 148.4688 -DE/DX = 0.0 ! ! D20 D(18,2,9,25) -92.0149 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 158.55 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -78.3574 -DE/DX = 0.0 ! ! D23 D(2,3,4,20) 40.0022 -DE/DX = 0.0 ! ! D24 D(10,3,4,5) -79.9393 -DE/DX = 0.0 ! ! D25 D(10,3,4,11) 43.1532 -DE/DX = 0.0 ! ! D26 D(10,3,4,20) 161.5129 -DE/DX = 0.0 ! ! D27 D(19,3,4,5) 38.1412 -DE/DX = 0.0 ! ! D28 D(19,3,4,11) 161.2337 -DE/DX = 0.0 ! ! D29 D(19,3,4,20) -80.4066 -DE/DX = 0.0 ! ! D30 D(2,3,10,26) 26.2056 -DE/DX = 0.0 ! ! D31 D(4,3,10,26) -98.5491 -DE/DX = 0.0 ! ! D32 D(19,3,10,26) 143.4611 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 175.5183 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -63.5473 -DE/DX = 0.0 ! ! D35 D(3,4,5,21) 56.1402 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 52.1078 -DE/DX = 0.0 ! ! D37 D(11,4,5,12) 173.0422 -DE/DX = 0.0 ! ! D38 D(11,4,5,21) -67.2703 -DE/DX = 0.0 ! ! D39 D(20,4,5,6) -64.6979 -DE/DX = 0.0 ! ! D40 D(20,4,5,12) 56.2365 -DE/DX = 0.0 ! ! D41 D(20,4,5,21) 175.924 -DE/DX = 0.0 ! ! D42 D(3,4,11,27) -41.8881 -DE/DX = 0.0 ! ! D43 D(5,4,11,27) 80.9642 -DE/DX = 0.0 ! ! D44 D(20,4,11,27) -161.8403 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 177.2995 -DE/DX = 0.0 ! ! D46 D(4,5,6,22) 59.7685 -DE/DX = 0.0 ! ! D47 D(4,5,6,23) -63.1915 -DE/DX = 0.0 ! ! D48 D(12,5,6,13) 58.4911 -DE/DX = 0.0 ! ! D49 D(12,5,6,22) -59.0399 -DE/DX = 0.0 ! ! D50 D(12,5,6,23) 178.0 -DE/DX = 0.0 ! ! D51 D(21,5,6,13) -63.1248 -DE/DX = 0.0 ! ! D52 D(21,5,6,22) 179.3442 -DE/DX = 0.0 ! ! D53 D(21,5,6,23) 56.3842 -DE/DX = 0.0 ! ! D54 D(4,5,12,28) -175.3842 -DE/DX = 0.0 ! ! D55 D(6,5,12,28) -54.0399 -DE/DX = 0.0 ! ! D56 D(21,5,12,28) 66.2057 -DE/DX = 0.0 ! ! D57 D(5,6,13,14) 175.2759 -DE/DX = 0.0 ! ! D58 D(22,6,13,14) -65.7134 -DE/DX = 0.0 ! ! D59 D(23,6,13,14) 54.7011 -DE/DX = 0.0 ! ! D60 D(6,13,14,15) -179.2185 -DE/DX = 0.0 ! ! D61 D(6,13,14,16) 52.6803 -DE/DX = 0.0 ! ! D62 D(6,13,14,17) -52.8321 -DE/DX = 0.0 ! ! D63 D(13,14,16,29) 176.8502 -DE/DX = 0.0 ! ! D64 D(15,14,16,29) 51.761 -DE/DX = 0.0 ! ! D65 D(17,14,16,29) -73.9081 -DE/DX = 0.0 ! ! D66 D(13,14,17,30) -103.2615 -DE/DX = 0.0 ! ! D67 D(15,14,17,30) 23.0408 -DE/DX = 0.0 ! ! D68 D(16,14,17,30) 151.5846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530134 0.000000 3 C 2.522062 1.546342 0.000000 4 C 3.885054 2.594071 1.547669 0.000000 5 C 4.933326 3.899800 2.531607 1.538501 0.000000 6 C 6.289637 5.101068 3.889146 2.526610 1.522615 7 O 1.359536 2.394088 3.565392 4.918293 6.080709 8 O 1.206028 2.430930 2.975424 4.305090 5.060755 9 O 2.458925 1.420769 2.400319 3.157074 4.597990 10 O 3.113043 2.414309 1.427340 2.426607 3.118162 11 O 4.640128 3.195740 2.447318 1.417126 2.431649 12 O 4.833271 4.120859 2.897256 2.379929 1.420383 13 O 7.270099 6.249007 4.905960 3.763205 2.375491 14 P 8.823378 7.735327 6.439251 5.185854 3.916454 15 O 9.757429 8.807848 7.433336 6.338418 4.921931 16 O 9.003036 7.840430 6.760214 5.362793 4.368307 17 O 9.281797 8.056911 6.790316 5.471931 4.434838 18 H 2.115153 1.100656 2.172383 2.699547 4.022892 19 H 2.560086 2.153067 1.092592 2.157713 2.584919 20 H 4.007967 2.704181 2.178818 1.096789 2.144515 21 H 5.148792 4.239862 2.721582 2.162129 1.102761 22 H 6.432232 5.206057 4.229933 2.778976 2.168009 23 H 6.678183 5.376735 4.210456 2.816097 2.175012 24 H 1.889742 3.229224 4.284866 5.703078 6.755427 25 H 2.424857 1.954581 3.188234 4.092306 5.516681 26 H 3.049924 2.288091 1.921844 2.864610 3.851612 27 H 4.604759 3.296443 2.426060 1.911864 2.720376 28 H 5.723386 5.073022 3.788326 3.222962 1.939294 29 H 9.958361 8.778422 7.719523 6.302490 5.331132 30 H 9.793673 8.622629 7.281736 6.071848 4.959891 6 7 8 9 10 6 C 0.000000 7 O 7.404712 0.000000 8 O 6.472040 2.258684 0.000000 9 O 5.625327 2.596714 3.596790 0.000000 10 O 4.422645 3.781332 3.683867 2.623619 0.000000 11 O 2.858299 5.396743 5.316684 3.114290 2.714126 12 O 2.420373 6.127530 4.629433 5.163090 3.775438 13 O 1.455348 8.449564 7.271097 6.889706 5.329075 14 P 2.677342 9.988506 8.844534 8.286836 6.817824 15 O 3.936237 10.961054 9.643967 9.454098 7.745669 16 O 2.979566 10.184803 9.045720 8.410571 7.397518 17 O 3.107517 10.316563 9.494259 8.338664 6.941101 18 H 5.047128 3.018985 2.763822 2.084878 3.342628 19 H 4.066923 3.795393 2.534301 3.307026 2.054822 20 H 2.778105 5.083451 4.377255 3.390798 3.350773 21 H 2.143938 6.203773 5.287983 4.809165 2.787548 22 H 1.094278 7.572852 6.601977 5.783497 5.023434 23 H 1.091459 7.665343 7.025167 5.630131 4.491605 24 H 8.136490 0.975760 2.305736 3.569255 4.480858 25 H 6.581919 2.061165 3.629498 0.970780 3.328570 26 H 5.029408 3.403367 3.889589 1.972151 0.977677 27 H 3.345686 5.245680 5.321005 3.052907 2.149480 28 H 2.519371 7.019609 5.430896 6.092993 4.500320 29 H 3.916925 11.133577 10.003615 9.314250 8.338780 30 H 3.795796 10.804990 9.989059 8.879142 7.276880 11 12 13 14 15 11 O 0.000000 12 O 3.633337 0.000000 13 O 4.213902 2.762768 0.000000 14 P 5.408020 4.297136 1.597356 0.000000 15 O 6.684605 5.050147 2.575751 1.474334 0.000000 16 O 5.599701 4.622632 2.477531 1.613878 2.654442 17 O 5.266950 5.235474 2.577889 1.625986 2.602237 18 H 3.406027 4.092571 6.239864 7.660009 8.780726 19 H 3.346210 2.416588 4.832686 6.420199 7.253597 20 H 2.031327 2.568516 4.057374 5.376151 6.582611 21 H 2.739593 2.084016 2.621624 4.121895 4.961997 22 H 3.181997 2.688846 2.081199 2.971778 4.289223 23 H 2.580684 3.371800 2.095710 2.912600 4.257207 24 H 6.286620 6.653150 9.098299 10.663592 11.562414 25 H 4.076396 5.982005 7.833153 9.246187 10.399619 26 H 2.802561 4.592591 6.069944 7.504989 8.519050 27 H 0.974516 3.964030 4.536610 5.764867 6.944795 28 H 4.343152 0.971378 2.309039 3.754485 4.290614 29 H 6.462734 5.579694 3.359106 2.169193 2.864017 30 H 5.844204 5.759552 3.092407 2.151731 2.620910 16 17 18 19 20 16 O 0.000000 17 O 2.508493 0.000000 18 H 7.543738 8.072428 0.000000 19 H 6.791972 7.003738 2.611820 0.000000 20 H 5.228546 5.787388 2.348854 2.628094 0.000000 21 H 4.923037 4.471442 4.617905 2.761792 3.052843 22 H 2.654668 3.539524 4.918439 4.406560 2.582767 23 H 3.302119 2.724406 5.414460 4.613271 3.210251 24 H 10.887762 11.074265 3.776781 4.314144 5.857601 25 H 9.351266 9.308808 2.540259 3.956415 4.255021 26 H 7.998522 7.492814 3.285578 2.761211 3.667972 27 H 6.189199 5.526284 3.793752 3.351475 2.794719 28 H 4.239375 4.882608 5.061749 3.253910 3.441070 29 H 0.971216 2.797863 8.454550 7.762849 6.141456 30 H 3.322208 0.971848 8.734094 7.464089 6.507071 21 22 23 24 25 21 H 0.000000 22 H 3.064246 0.000000 23 H 2.472362 1.790696 0.000000 24 H 6.846512 8.311529 8.464287 0.000000 25 H 5.705577 6.712677 6.600728 3.014054 0.000000 26 H 3.612682 5.549982 4.964339 4.199143 2.602916 27 H 2.633360 3.899420 2.979681 6.116581 3.976703 28 H 2.352190 2.870366 3.521221 7.502870 6.920812 29 H 5.850994 3.575227 4.122937 11.844196 10.254676 30 H 4.795924 4.377449 3.387166 11.541307 9.843245 26 27 28 29 30 26 H 0.000000 27 H 2.194865 0.000000 28 H 5.371886 4.626719 0.000000 29 H 8.922251 7.053264 5.157635 0.000000 30 H 7.853141 5.963473 5.331380 3.514469 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555322 -0.784938 0.172541 2 6 0 -3.455188 0.200381 0.572741 3 6 0 -2.189533 -0.038965 -0.282830 4 6 0 -0.882156 0.464254 0.375056 5 6 0 0.332393 -0.255274 -0.236611 6 6 0 1.638396 0.299990 0.315107 7 8 0 -5.744057 -0.157442 -0.031162 8 8 0 -4.414566 -1.979615 0.086294 9 8 0 -3.843900 1.556997 0.408185 10 8 0 -2.363736 0.612044 -1.541059 11 8 0 -0.749699 1.868948 0.242634 12 8 0 0.201926 -1.633777 0.079929 13 8 0 2.694689 -0.500285 -0.286426 14 15 0 4.244363 -0.183434 -0.063571 15 8 0 5.150755 -1.103002 -0.775266 16 8 0 4.317589 -0.125128 1.547590 17 8 0 4.448273 1.381878 -0.453507 18 1 0 -3.224963 -0.017367 1.626794 19 1 0 -2.095885 -1.113383 -0.457800 20 1 0 -0.897175 0.241166 1.448812 21 1 0 0.322257 -0.102641 -1.328711 22 1 0 1.684407 0.178721 1.401671 23 1 0 1.771055 1.350516 0.050382 24 1 0 -6.396804 -0.849922 -0.246800 25 1 0 -4.810385 1.606133 0.485039 26 1 0 -2.989855 1.339800 -1.356132 27 1 0 -1.032229 2.057687 -0.670731 28 1 0 1.005542 -2.073981 -0.242555 29 1 0 5.226295 0.015001 1.860443 30 1 0 4.862578 1.442147 -1.330553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237501 0.1384977 0.1322251 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24889 -19.22791 -19.19561 -19.19320 -19.18851 Alpha occ. eigenvalues -- -19.18007 -19.16349 -19.15862 -19.14730 -19.14719 Alpha occ. eigenvalues -- -19.11495 -10.34396 -10.27344 -10.24695 -10.24681 Alpha occ. eigenvalues -- -10.24071 -10.23920 -6.69417 -4.85826 -4.85802 Alpha occ. eigenvalues -- -4.85593 -1.13392 -1.10468 -1.06393 -1.04675 Alpha occ. eigenvalues -- -1.04335 -1.04162 -1.03437 -1.01848 -1.01044 Alpha occ. eigenvalues -- -0.96569 -0.78893 -0.76603 -0.71805 -0.66627 Alpha occ. eigenvalues -- -0.63754 -0.61556 -0.60063 -0.56401 -0.56220 Alpha occ. eigenvalues -- -0.53519 -0.52836 -0.52303 -0.50783 -0.50393 Alpha occ. eigenvalues -- -0.48783 -0.47455 -0.46245 -0.45703 -0.44728 Alpha occ. eigenvalues -- -0.43702 -0.43580 -0.42990 -0.41352 -0.39900 Alpha occ. eigenvalues -- -0.39727 -0.38748 -0.38460 -0.36391 -0.35597 Alpha occ. eigenvalues -- -0.35060 -0.34732 -0.34593 -0.33609 -0.32129 Alpha occ. eigenvalues -- -0.31414 -0.30168 -0.29710 -0.29541 -0.28874 Alpha occ. eigenvalues -- -0.27243 -0.26345 Alpha virt. eigenvalues -- -0.01603 0.02661 0.03668 0.06542 0.06855 Alpha virt. eigenvalues -- 0.08181 0.10255 0.10663 0.11079 0.13413 Alpha virt. eigenvalues -- 0.13560 0.14420 0.14636 0.15472 0.16032 Alpha virt. eigenvalues -- 0.16275 0.17510 0.18605 0.18787 0.20119 Alpha virt. eigenvalues -- 0.20584 0.21445 0.22730 0.23222 0.25365 Alpha virt. eigenvalues -- 0.27727 0.29146 0.31035 0.31922 0.34178 Alpha virt. eigenvalues -- 0.35064 0.37107 0.38125 0.40372 0.49926 Alpha virt. eigenvalues -- 0.51897 0.52949 0.53829 0.55913 0.57448 Alpha virt. eigenvalues -- 0.59406 0.59991 0.61532 0.62702 0.63684 Alpha virt. eigenvalues -- 0.63789 0.65253 0.65681 0.68490 0.71058 Alpha virt. eigenvalues -- 0.71550 0.73487 0.75592 0.75870 0.76842 Alpha virt. eigenvalues -- 0.77616 0.78257 0.79854 0.80879 0.81400 Alpha virt. eigenvalues -- 0.82048 0.83254 0.84271 0.85098 0.86614 Alpha virt. eigenvalues -- 0.86898 0.88356 0.89651 0.90243 0.91548 Alpha virt. eigenvalues -- 0.92683 0.93471 0.94627 0.95935 0.96771 Alpha virt. eigenvalues -- 0.97528 0.97990 0.98436 0.99407 1.00254 Alpha virt. eigenvalues -- 1.00943 1.01230 1.03438 1.04037 1.05928 Alpha virt. eigenvalues -- 1.06437 1.06642 1.08562 1.10006 1.10750 Alpha virt. eigenvalues -- 1.13186 1.14662 1.16289 1.17385 1.17910 Alpha virt. eigenvalues -- 1.19810 1.20728 1.21354 1.23005 1.26616 Alpha virt. eigenvalues -- 1.28093 1.29053 1.31308 1.34160 1.35413 Alpha virt. eigenvalues -- 1.37219 1.39481 1.40544 1.42067 1.45518 Alpha virt. eigenvalues -- 1.46458 1.48044 1.52993 1.54820 1.55395 Alpha virt. eigenvalues -- 1.56735 1.58470 1.61871 1.64701 1.65294 Alpha virt. eigenvalues -- 1.65817 1.68102 1.69403 1.69742 1.70813 Alpha virt. eigenvalues -- 1.72337 1.73136 1.75433 1.75531 1.75959 Alpha virt. eigenvalues -- 1.77743 1.78227 1.79443 1.80377 1.81476 Alpha virt. eigenvalues -- 1.81924 1.82129 1.84399 1.86272 1.87200 Alpha virt. eigenvalues -- 1.90175 1.91422 1.92638 1.93175 1.94478 Alpha virt. eigenvalues -- 1.96487 1.97838 2.00749 2.02404 2.04138 Alpha virt. eigenvalues -- 2.04743 2.06003 2.07988 2.08701 2.11100 Alpha virt. eigenvalues -- 2.13051 2.16622 2.18193 2.20915 2.22343 Alpha virt. eigenvalues -- 2.23618 2.25283 2.29582 2.30913 2.33698 Alpha virt. eigenvalues -- 2.35878 2.36550 2.37276 2.37683 2.38244 Alpha virt. eigenvalues -- 2.40345 2.45977 2.47709 2.49501 2.49913 Alpha virt. eigenvalues -- 2.52263 2.54376 2.58215 2.59687 2.62597 Alpha virt. eigenvalues -- 2.64614 2.65736 2.68058 2.69987 2.71728 Alpha virt. eigenvalues -- 2.72693 2.77664 2.81536 2.86171 2.89300 Alpha virt. eigenvalues -- 2.92185 2.92838 2.95662 2.98460 2.99447 Alpha virt. eigenvalues -- 3.09302 3.49265 3.63879 3.73637 3.74911 Alpha virt. eigenvalues -- 3.77712 3.81744 3.90417 3.92487 3.96811 Alpha virt. eigenvalues -- 3.99523 4.18103 4.29421 4.30159 4.40053 Alpha virt. eigenvalues -- 4.53382 4.60977 4.67787 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.572012 2 C 0.023856 3 C 0.096772 4 C 0.115963 5 C 0.092658 6 C -0.049550 7 O -0.591415 8 O -0.439732 9 O -0.639630 10 O -0.658399 11 O -0.632126 12 O -0.642228 13 O -0.532742 14 P 1.152458 15 O -0.532077 16 O -0.647780 17 O -0.659054 18 H 0.179838 19 H 0.204772 20 H 0.143056 21 H 0.136702 22 H 0.170271 23 H 0.179540 24 H 0.424963 25 H 0.425984 26 H 0.413537 27 H 0.392419 28 H 0.416044 29 H 0.443172 30 H 0.440717 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.572012 2 C 0.203694 3 C 0.301544 4 C 0.259018 5 C 0.229359 6 C 0.300261 7 O -0.166452 8 O -0.439732 9 O -0.213645 10 O -0.244862 11 O -0.239707 12 O -0.226184 13 O -0.532742 14 P 1.152458 15 O -0.532077 16 O -0.204607 17 O -0.218337 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7547.8491 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1178 Y= 2.9667 Z= 0.8364 Tot= 4.3842 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C6H13O10P1\MILO\16-May-2006\0\\ #T B3LYP/6-31G* OPT=GDIIS\\6_phosphogluconic_acid_3638\\0,1\C,3.247781 3482,-3.2670515432,-0.4185066033\C,3.0120005862,-1.7972853803,-0.06424 02604\C,1.5256553242,-1.5685761934,0.2958193828\C,1.0535119884,-0.1057 64387,0.1154294562\C,-0.476937107,-0.0552165671,-0.0334200147\C,-0.977 6864039,1.3810554851,-0.1021870245\O,4.324148038,-3.7769697966,0.23705 09907\O,2.5962857495,-3.8992122865,-1.2125019874\O,3.7999748856,-1.362 1306403,1.0349958384\O,1.3221233997,-1.9646566769,1.6519147201\O,1.477 5591687,0.7064697542,1.1964962689\O,-0.8021735653,-0.7556551335,-1.225 5169047\O,-2.4157534091,1.28993631,-0.3063857604\P,-3.3630771322,2.575 9037466,-0.3267026284\O,-4.789727163,2.2640943626,-0.5294463699\O,-2.6 129790135,3.4929777593,-1.4225722768\O,-3.0513323919,3.3910586627,1.04 52191874\H,3.2554402779,-1.2258594157,-0.9728953563\H,0.9177402563,-2. 2087708441,-0.3478789843\H,1.4923589941,0.3161168407,-0.7969166146\H,- 0.9349788115,-0.5426517397,0.8433273048\H,-0.5366738212,1.9063266602,- 0.9548546959\H,-0.7667200407,1.9238767464,0.8209165778\H,4.4293355416, -4.6988451857,-0.0649238739\H,4.5991424732,-1.9120999421,1.0707420931\ H,2.1976695886,-1.856172896,2.0732247569\H,1.3303185263,0.1582699922,1 .9886317867\H,-1.7598416914,-0.6591393814,-1.3564066543\H,-3.099258724 9,4.3158231253,-1.5949607176\H,-3.7693355911,3.234302837,1.6811345378\ \Version=IA64L-G03RevC.02\State=1-A\HF=-1330.1000885\RMSD=3.610e-09\RM SF=1.803e-06\Dipole=1.5905888,0.0486839,0.6655228\PG=C01 [X(C6H13O10P1 )]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 3 hours 35 minutes 19.6 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 18:16:48 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-25175.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4816. 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 16-May-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 ------------------------------------------------- --------------------------- 6_phosphogluconic_acid_3638 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,3.2477813482,-3.2670515432,-0.4185066033 C,0,3.0120005862,-1.7972853803,-0.0642402604 C,0,1.5256553242,-1.5685761934,0.2958193828 C,0,1.0535119884,-0.105764387,0.1154294562 C,0,-0.476937107,-0.0552165671,-0.0334200147 C,0,-0.9776864039,1.3810554851,-0.1021870245 O,0,4.324148038,-3.7769697966,0.2370509907 O,0,2.5962857495,-3.8992122865,-1.2125019874 O,0,3.7999748856,-1.3621306403,1.0349958384 O,0,1.3221233997,-1.9646566769,1.6519147201 O,0,1.4775591687,0.7064697542,1.1964962689 O,0,-0.8021735653,-0.7556551335,-1.2255169047 O,0,-2.4157534091,1.28993631,-0.3063857604 P,0,-3.3630771322,2.5759037466,-0.3267026284 O,0,-4.789727163,2.2640943626,-0.5294463699 O,0,-2.6129790135,3.4929777593,-1.4225722768 O,0,-3.0513323919,3.3910586627,1.0452191874 H,0,3.2554402779,-1.2258594157,-0.9728953563 H,0,0.9177402563,-2.2087708441,-0.3478789843 H,0,1.4923589941,0.3161168407,-0.7969166146 H,0,-0.9349788115,-0.5426517397,0.8433273048 H,0,-0.5366738212,1.9063266602,-0.9548546959 H,0,-0.7667200407,1.9238767464,0.8209165778 H,0,4.4293355416,-4.6988451857,-0.0649238739 H,0,4.5991424732,-1.9120999421,1.0707420931 H,0,2.1976695886,-1.856172896,2.0732247569 H,0,1.3303185263,0.1582699922,1.9886317867 H,0,-1.7598416914,-0.6591393814,-1.3564066543 H,0,-3.0992587249,4.3158231253,-1.5949607176 H,0,-3.7693355911,3.234302837,1.6811345378 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530134 0.000000 3 C 2.522062 1.546342 0.000000 4 C 3.885054 2.594071 1.547669 0.000000 5 C 4.933326 3.899800 2.531607 1.538501 0.000000 6 C 6.289637 5.101068 3.889146 2.526610 1.522615 7 O 1.359536 2.394088 3.565392 4.918293 6.080709 8 O 1.206028 2.430930 2.975424 4.305090 5.060755 9 O 2.458925 1.420769 2.400319 3.157074 4.597990 10 O 3.113043 2.414309 1.427340 2.426607 3.118162 11 O 4.640128 3.195740 2.447318 1.417126 2.431649 12 O 4.833271 4.120859 2.897256 2.379929 1.420383 13 O 7.270099 6.249007 4.905960 3.763205 2.375491 14 P 8.823378 7.735327 6.439251 5.185854 3.916454 15 O 9.757429 8.807848 7.433336 6.338418 4.921931 16 O 9.003036 7.840430 6.760214 5.362793 4.368307 17 O 9.281797 8.056911 6.790316 5.471931 4.434838 18 H 2.115153 1.100656 2.172383 2.699547 4.022892 19 H 2.560086 2.153067 1.092592 2.157713 2.584919 20 H 4.007967 2.704181 2.178818 1.096789 2.144515 21 H 5.148792 4.239862 2.721582 2.162129 1.102761 22 H 6.432232 5.206057 4.229933 2.778976 2.168009 23 H 6.678183 5.376735 4.210456 2.816097 2.175012 24 H 1.889742 3.229224 4.284866 5.703078 6.755427 25 H 2.424857 1.954581 3.188234 4.092306 5.516681 26 H 3.049924 2.288091 1.921844 2.864610 3.851612 27 H 4.604759 3.296443 2.426060 1.911864 2.720376 28 H 5.723386 5.073022 3.788326 3.222962 1.939294 29 H 9.958361 8.778422 7.719523 6.302490 5.331132 30 H 9.793673 8.622629 7.281736 6.071848 4.959891 6 7 8 9 10 6 C 0.000000 7 O 7.404712 0.000000 8 O 6.472040 2.258684 0.000000 9 O 5.625327 2.596714 3.596790 0.000000 10 O 4.422645 3.781332 3.683867 2.623619 0.000000 11 O 2.858299 5.396743 5.316684 3.114290 2.714126 12 O 2.420373 6.127530 4.629433 5.163090 3.775438 13 O 1.455348 8.449564 7.271097 6.889706 5.329075 14 P 2.677342 9.988506 8.844534 8.286836 6.817824 15 O 3.936237 10.961054 9.643967 9.454098 7.745669 16 O 2.979566 10.184803 9.045720 8.410571 7.397518 17 O 3.107517 10.316563 9.494259 8.338664 6.941101 18 H 5.047128 3.018985 2.763822 2.084878 3.342628 19 H 4.066923 3.795393 2.534301 3.307026 2.054822 20 H 2.778105 5.083451 4.377255 3.390798 3.350773 21 H 2.143938 6.203773 5.287983 4.809165 2.787548 22 H 1.094278 7.572852 6.601977 5.783497 5.023434 23 H 1.091459 7.665343 7.025167 5.630131 4.491605 24 H 8.136490 0.975760 2.305736 3.569255 4.480858 25 H 6.581919 2.061165 3.629498 0.970780 3.328570 26 H 5.029408 3.403367 3.889589 1.972151 0.977677 27 H 3.345686 5.245680 5.321005 3.052907 2.149480 28 H 2.519371 7.019609 5.430896 6.092993 4.500320 29 H 3.916925 11.133577 10.003615 9.314250 8.338780 30 H 3.795796 10.804990 9.989059 8.879142 7.276880 11 12 13 14 15 11 O 0.000000 12 O 3.633337 0.000000 13 O 4.213902 2.762768 0.000000 14 P 5.408020 4.297136 1.597356 0.000000 15 O 6.684605 5.050147 2.575751 1.474334 0.000000 16 O 5.599701 4.622632 2.477531 1.613878 2.654442 17 O 5.266950 5.235474 2.577889 1.625986 2.602237 18 H 3.406027 4.092571 6.239864 7.660009 8.780726 19 H 3.346210 2.416588 4.832686 6.420199 7.253597 20 H 2.031327 2.568516 4.057374 5.376151 6.582611 21 H 2.739593 2.084016 2.621624 4.121895 4.961997 22 H 3.181997 2.688846 2.081199 2.971778 4.289223 23 H 2.580684 3.371800 2.095710 2.912600 4.257207 24 H 6.286620 6.653150 9.098299 10.663592 11.562414 25 H 4.076396 5.982005 7.833153 9.246187 10.399619 26 H 2.802561 4.592591 6.069944 7.504989 8.519050 27 H 0.974516 3.964030 4.536610 5.764867 6.944795 28 H 4.343152 0.971378 2.309039 3.754485 4.290614 29 H 6.462734 5.579694 3.359106 2.169193 2.864017 30 H 5.844204 5.759552 3.092407 2.151731 2.620910 16 17 18 19 20 16 O 0.000000 17 O 2.508493 0.000000 18 H 7.543738 8.072428 0.000000 19 H 6.791972 7.003738 2.611820 0.000000 20 H 5.228546 5.787388 2.348854 2.628094 0.000000 21 H 4.923037 4.471442 4.617905 2.761792 3.052843 22 H 2.654668 3.539524 4.918439 4.406560 2.582767 23 H 3.302119 2.724406 5.414460 4.613271 3.210251 24 H 10.887762 11.074265 3.776781 4.314144 5.857601 25 H 9.351266 9.308808 2.540259 3.956415 4.255021 26 H 7.998522 7.492814 3.285578 2.761211 3.667972 27 H 6.189199 5.526284 3.793752 3.351475 2.794719 28 H 4.239375 4.882608 5.061749 3.253910 3.441070 29 H 0.971216 2.797863 8.454550 7.762849 6.141456 30 H 3.322208 0.971848 8.734094 7.464089 6.507071 21 22 23 24 25 21 H 0.000000 22 H 3.064246 0.000000 23 H 2.472362 1.790696 0.000000 24 H 6.846512 8.311529 8.464287 0.000000 25 H 5.705577 6.712677 6.600728 3.014054 0.000000 26 H 3.612682 5.549982 4.964339 4.199143 2.602916 27 H 2.633360 3.899420 2.979681 6.116581 3.976703 28 H 2.352190 2.870366 3.521221 7.502870 6.920812 29 H 5.850994 3.575227 4.122937 11.844196 10.254676 30 H 4.795924 4.377449 3.387166 11.541307 9.843245 26 27 28 29 30 26 H 0.000000 27 H 2.194865 0.000000 28 H 5.371886 4.626719 0.000000 29 H 8.922251 7.053264 5.157635 0.000000 30 H 7.853141 5.963473 5.331380 3.514469 0.000000 Framework group C1[X(C6H13O10P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555322 -0.784938 0.172541 2 6 0 -3.455188 0.200381 0.572741 3 6 0 -2.189533 -0.038965 -0.282830 4 6 0 -0.882156 0.464254 0.375056 5 6 0 0.332393 -0.255274 -0.236611 6 6 0 1.638396 0.299990 0.315107 7 8 0 -5.744057 -0.157442 -0.031162 8 8 0 -4.414566 -1.979615 0.086294 9 8 0 -3.843900 1.556997 0.408185 10 8 0 -2.363736 0.612044 -1.541059 11 8 0 -0.749699 1.868948 0.242634 12 8 0 0.201926 -1.633777 0.079929 13 8 0 2.694689 -0.500285 -0.286426 14 15 0 4.244363 -0.183434 -0.063571 15 8 0 5.150755 -1.103002 -0.775266 16 8 0 4.317589 -0.125128 1.547590 17 8 0 4.448273 1.381878 -0.453507 18 1 0 -3.224963 -0.017367 1.626794 19 1 0 -2.095885 -1.113383 -0.457800 20 1 0 -0.897175 0.241166 1.448812 21 1 0 0.322257 -0.102641 -1.328711 22 1 0 1.684407 0.178721 1.401671 23 1 0 1.771055 1.350516 0.050382 24 1 0 -6.396804 -0.849922 -0.246800 25 1 0 -4.810385 1.606133 0.485039 26 1 0 -2.989855 1.339800 -1.356132 27 1 0 -1.032229 2.057687 -0.670731 28 1 0 1.005542 -2.073981 -0.242555 29 1 0 5.226295 0.015001 1.860443 30 1 0 4.862578 1.442147 -1.330553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237501 0.1384977 0.1322251 228 basis functions, 351 primitive gaussians, 228 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1486.7940341170 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -1321.99734090 A.U. after 12 cycles Convg = 0.5087D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 228 NOA= 72 NOB= 72 NVA= 156 NVB= 156 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 C Isotropic = 51.9957 Anisotropy = 85.0854 XX= -30.0519 YX= -11.1300 ZX= -35.8922 XY= 22.5482 YY= 86.9437 ZY= 3.4351 XZ= -37.1913 YZ= -0.7990 ZZ= 99.0954 Eigenvalues: -39.9446 87.2125 108.7193 2 C Isotropic = 136.4851 Anisotropy = 16.8704 XX= 134.2949 YX= -1.7601 ZX= -6.2557 XY= -4.1212 YY= 146.7574 ZY= 5.4929 XZ= -4.5773 YZ= -3.0989 ZZ= 128.4029 Eigenvalues: 125.1723 136.5510 147.7320 3 C Isotropic = 144.0733 Anisotropy = 26.5820 XX= 141.9111 YX= 6.9284 ZX= 2.9673 XY= 6.2470 YY= 132.4063 ZY= -11.4815 XZ= 1.5194 YZ= -9.9050 ZZ= 157.9025 Eigenvalues: 125.5554 144.8698 161.7946 4 C Isotropic = 138.6475 Anisotropy = 23.8642 XX= 141.8681 YX= -6.5148 ZX= -5.0390 XY= 0.2928 YY= 153.7785 ZY= 1.2600 XZ= -5.7322 YZ= -5.3216 ZZ= 120.2960 Eigenvalues: 118.8175 142.5681 154.5570 5 C Isotropic = 140.8295 Anisotropy = 34.2480 XX= 138.5391 YX= -10.4736 ZX= 1.8615 XY= 3.6415 YY= 163.1683 ZY= -6.6686 XZ= -2.2136 YZ= 4.3984 ZZ= 120.7812 Eigenvalues: 120.7468 138.0803 163.6616 6 C Isotropic = 138.3253 Anisotropy = 59.4416 XX= 165.5544 YX= -13.5382 ZX= -12.2906 XY= -20.8208 YY= 125.7740 ZY= 17.8845 XZ= -14.7295 YZ= 11.7053 ZZ= 123.6475 Eigenvalues: 109.7949 127.2279 177.9530 7 O Isotropic = 168.1116 Anisotropy = 166.6349 XX= 246.3097 YX= -21.9314 ZX= 4.2065 XY= -151.8139 YY= 44.8542 ZY= -53.4205 XZ= -18.6770 YZ= -20.3476 ZZ= 213.1710 Eigenvalues: 5.9236 219.2098 279.2015 8 O Isotropic = -55.8278 Anisotropy = 565.8259 XX= -186.7121 YX= 28.4825 ZX= -111.1973 XY= 59.2060 YY= -270.4251 ZY= -48.1403 XZ= -112.4457 YZ= -62.0298 ZZ= 289.6537 Eigenvalues: -289.2828 -199.5902 321.3894 9 O Isotropic = 328.4841 Anisotropy = 76.2181 XX= 376.9047 YX= 14.1501 ZX= 0.0834 XY= 7.8218 YY= 325.2133 ZY= 3.8099 XZ= -11.7591 YZ= 15.4603 ZZ= 283.3341 Eigenvalues: 280.5371 325.6190 379.2961 10 O Isotropic = 342.5901 Anisotropy = 55.3700 XX= 363.9412 YX= -26.3695 ZX= -7.8252 XY= -10.5920 YY= 312.4888 ZY= 35.8700 XZ= -10.5967 YZ= 6.2393 ZZ= 351.3402 Eigenvalues: 300.3217 347.9450 379.5034 11 O Isotropic = 329.7499 Anisotropy = 40.5329 XX= 326.9150 YX= -43.2144 ZX= 16.0144 XY= -2.2832 YY= 313.4806 ZY= 4.8648 XZ= 13.3669 YZ= 9.0608 ZZ= 348.8540 Eigenvalues: 292.7227 339.7552 356.7718 12 O Isotropic = 316.9074 Anisotropy = 32.3024 XX= 329.7028 YX= -27.1056 ZX= 0.1211 XY= -3.2642 YY= 310.6854 ZY= -0.4929 XZ= -8.5692 YZ= -26.1516 ZZ= 310.3340 Eigenvalues: 291.9655 320.3143 338.4424 13 O Isotropic = 282.2074 Anisotropy = 92.1982 XX= 323.2589 YX= 28.6719 ZX= 25.9407 XY= 42.6026 YY= 248.7772 ZY= -3.1036 XZ= 18.6366 YZ= 1.7711 ZZ= 274.5860 Eigenvalues: 232.3910 270.5582 343.6729 14 P Isotropic = 439.3518 Anisotropy = 216.0852 XX= 457.1770 YX= -82.6829 ZX= -34.2460 XY= -99.8546 YY= 452.7048 ZY= 71.5035 XZ= -65.4288 YZ= 57.0962 ZZ= 408.1736 Eigenvalues: 356.4598 378.1871 583.4086 15 O Isotropic = 204.5473 Anisotropy = 88.0288 XX= 202.2433 YX= -30.2947 ZX= -23.0213 XY= -36.7691 YY= 216.4079 ZY= 25.1233 XZ= -20.6596 YZ= 33.6946 ZZ= 194.9906 Eigenvalues: 173.8225 176.5862 263.2331 16 O Isotropic = 267.3088 Anisotropy = 78.2852 XX= 232.5864 YX= -4.6886 ZX= -11.3892 XY= 1.9325 YY= 250.0331 ZY= 0.3857 XZ= 19.1835 YZ= 1.9249 ZZ= 319.3070 Eigenvalues: 232.2964 250.1310 319.4989 17 O Isotropic = 262.5243 Anisotropy = 99.8519 XX= 223.4195 YX= -9.3420 ZX= 0.4300 XY= 9.0100 YY= 321.5582 ZY= -35.0416 XZ= -4.6884 YZ= -16.0071 ZZ= 242.5951 Eigenvalues: 223.0542 235.4264 329.0922 18 H Isotropic = 27.8861 Anisotropy = 5.6576 XX= 26.8750 YX= -0.2668 ZX= 0.0462 XY= -0.2329 YY= 25.5999 ZY= -1.9266 XZ= 0.7144 YZ= -1.3109 ZZ= 31.1834 Eigenvalues: 25.1525 26.8480 31.6578 19 H Isotropic = 27.4483 Anisotropy = 5.6647 XX= 30.0826 YX= 0.1706 ZX= 1.0452 XY= -0.2271 YY= 31.2145 ZY= 0.8987 XZ= -0.1386 YZ= -0.2604 ZZ= 21.0476 Eigenvalues: 21.0149 30.1051 31.2247 20 H Isotropic = 28.7776 Anisotropy = 3.4668 XX= 29.4727 YX= -0.0536 ZX= -0.8680 XY= -1.4048 YY= 25.9226 ZY= -1.2736 XZ= 0.1016 YZ= -0.1523 ZZ= 30.9377 Eigenvalues: 25.6648 29.5793 31.0889 21 H Isotropic = 28.1272 Anisotropy = 3.8408 XX= 29.6838 YX= -0.4675 ZX= 0.8004 XY= -1.3887 YY= 25.6897 ZY= -2.5157 XZ= 0.0871 YZ= -1.6202 ZZ= 29.0083 Eigenvalues: 24.6136 29.0804 30.6878 22 H Isotropic = 27.8076 Anisotropy = 6.7364 XX= 31.6230 YX= -1.7302 ZX= -0.8800 XY= -1.5648 YY= 22.2681 ZY= 3.1671 XZ= -0.2236 YZ= 1.6054 ZZ= 29.5318 Eigenvalues: 21.3556 29.7687 32.2986 23 H Isotropic = 27.3987 Anisotropy = 8.7204 XX= 32.8039 YX= -1.9731 ZX= -0.5734 XY= -0.3777 YY= 29.4322 ZY= -0.3224 XZ= -0.9575 YZ= 0.2457 ZZ= 19.9599 Eigenvalues: 19.9132 29.0705 33.2123 24 H Isotropic = 26.4321 Anisotropy = 14.4006 XX= 33.6925 YX= 7.4186 ZX= 2.1998 XY= 3.4154 YY= 20.5742 ZY= 0.3380 XZ= 1.6531 YZ= 1.2262 ZZ= 25.0294 Eigenvalues: 18.6254 24.6383 36.0325 25 H Isotropic = 30.3731 Anisotropy = 22.1709 XX= 44.6064 YX= -2.8221 ZX= -2.2510 XY= -2.3544 YY= 27.3145 ZY= 0.7554 XZ= -1.6193 YZ= 1.6317 ZZ= 19.1985 Eigenvalues: 18.9299 27.0357 45.1537 26 H Isotropic = 29.4388 Anisotropy = 19.1698 XX= 31.8426 YX= -10.4166 ZX= -3.1959 XY= -10.8401 YY= 30.9917 ZY= -2.4546 XZ= -4.1366 YZ= -0.4724 ZZ= 25.4822 Eigenvalues: 18.8093 27.2885 42.2187 27 H Isotropic = 31.0090 Anisotropy = 15.0952 XX= 27.7881 YX= 2.9096 ZX= 6.1568 XY= 0.7955 YY= 29.3218 ZY= -5.2862 XZ= 5.9998 YZ= -6.8563 ZZ= 35.9170 Eigenvalues: 21.5121 30.4423 41.0724 28 H Isotropic = 30.5968 Anisotropy = 19.5615 XX= 37.3625 YX= -6.1740 ZX= -5.3043 XY= -6.0731 YY= 34.1154 ZY= 2.9660 XZ= -4.3528 YZ= 4.2906 ZZ= 20.3126 Eigenvalues: 18.7484 29.4042 43.6378 29 H Isotropic = 29.3165 Anisotropy = 19.5251 XX= 35.3789 YX= 2.0401 ZX= 8.8690 XY= 1.9524 YY= 22.3006 ZY= 0.8747 XZ= 8.9813 YZ= 0.8847 ZZ= 30.2700 Eigenvalues: 21.9230 23.6932 42.3333 30 H Isotropic = 29.4432 Anisotropy = 18.1161 XX= 26.7305 YX= 3.1204 ZX= -6.3898 XY= 3.0957 YY= 26.3809 ZY= -5.5452 XZ= -6.7202 YZ= -5.7305 ZZ= 35.2181 Eigenvalues: 23.1631 23.6459 41.5205 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92339 -19.19497 -19.15507 -19.15248 -19.15035 Alpha occ. eigenvalues -- -19.14126 -19.13486 -19.11663 -19.10347 -19.10180 Alpha occ. eigenvalues -- -19.06747 -10.33274 -10.26099 -10.23469 -10.23362 Alpha occ. eigenvalues -- -10.22578 -10.22341 -6.71675 -4.84939 -4.84905 Alpha occ. eigenvalues -- -4.84809 -1.17475 -1.12817 -1.09309 -1.08293 Alpha occ. eigenvalues -- -1.06996 -1.05989 -1.05965 -1.04083 -1.03282 Alpha occ. eigenvalues -- -0.98615 -0.81192 -0.78869 -0.73927 -0.68317 Alpha occ. eigenvalues -- -0.64537 -0.62738 -0.61204 -0.57892 -0.56773 Alpha occ. eigenvalues -- -0.54647 -0.53749 -0.53684 -0.51298 -0.50908 Alpha occ. eigenvalues -- -0.49957 -0.48151 -0.46698 -0.45789 -0.45614 Alpha occ. eigenvalues -- -0.44150 -0.43058 -0.42968 -0.41838 -0.40171 Alpha occ. eigenvalues -- -0.39299 -0.38348 -0.37823 -0.35661 -0.35109 Alpha occ. eigenvalues -- -0.34875 -0.34427 -0.33740 -0.33005 -0.31899 Alpha occ. eigenvalues -- -0.31438 -0.29685 -0.29353 -0.29014 -0.28713 Alpha occ. eigenvalues -- -0.26468 -0.25828 Alpha virt. eigenvalues -- -0.00258 0.06188 0.07257 0.10298 0.11235 Alpha virt. eigenvalues -- 0.11905 0.13467 0.14463 0.15556 0.16574 Alpha virt. eigenvalues -- 0.17067 0.17876 0.18621 0.19128 0.19622 Alpha virt. eigenvalues -- 0.20303 0.20795 0.22550 0.22744 0.23380 Alpha virt. eigenvalues -- 0.24322 0.25390 0.26250 0.26667 0.28677 Alpha virt. eigenvalues -- 0.30809 0.33317 0.35392 0.35510 0.45366 Alpha virt. eigenvalues -- 0.47851 0.49588 0.49786 0.56196 0.64426 Alpha virt. eigenvalues -- 0.67913 0.68106 0.70570 0.70959 0.72549 Alpha virt. eigenvalues -- 0.73956 0.75792 0.76371 0.80033 0.81235 Alpha virt. eigenvalues -- 0.81820 0.82539 0.84337 0.91125 0.92117 Alpha virt. eigenvalues -- 0.92604 0.93510 0.94366 0.95163 0.96810 Alpha virt. eigenvalues -- 0.97602 0.99930 1.02671 1.03233 1.03773 Alpha virt. eigenvalues -- 1.05032 1.05752 1.08407 1.09353 1.10031 Alpha virt. eigenvalues -- 1.10961 1.13327 1.14206 1.27717 1.29139 Alpha virt. eigenvalues -- 1.32380 1.42639 1.47119 1.47947 1.50582 Alpha virt. eigenvalues -- 1.50701 1.52888 1.53006 1.55223 1.55510 Alpha virt. eigenvalues -- 1.57716 1.58476 1.59133 1.60124 1.61338 Alpha virt. eigenvalues -- 1.61755 1.62338 1.62885 1.63123 1.65075 Alpha virt. eigenvalues -- 1.66367 1.68279 1.68703 1.71668 1.71907 Alpha virt. eigenvalues -- 1.72645 1.73355 1.75007 1.78261 1.80674 Alpha virt. eigenvalues -- 1.84001 1.90602 1.97792 2.00266 2.01720 Alpha virt. eigenvalues -- 2.03003 2.04200 2.07045 2.07398 2.07526 Alpha virt. eigenvalues -- 2.09482 2.12422 2.14606 2.15825 2.16478 Alpha virt. eigenvalues -- 2.18910 2.19961 2.21335 2.22826 2.25680 Alpha virt. eigenvalues -- 2.28187 2.29388 2.33946 2.39027 2.41733 Alpha virt. eigenvalues -- 2.42955 2.45079 2.46884 2.49936 2.51488 Alpha virt. eigenvalues -- 2.56715 2.60664 2.61951 2.65144 2.67866 Alpha virt. eigenvalues -- 2.68367 2.74900 2.76004 2.77524 2.77740 Alpha virt. eigenvalues -- 2.80582 2.82334 2.83398 2.84263 2.87595 Alpha virt. eigenvalues -- 2.94576 3.00983 3.10649 3.17197 3.20673 Alpha virt. eigenvalues -- 3.23097 3.26051 3.32300 3.38755 3.47400 Alpha virt. eigenvalues -- 3.63505 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.656315 2 C -0.039105 3 C 0.047953 4 C 0.074390 5 C 0.010699 6 C -0.029217 7 O -0.489661 8 O -0.476876 9 O -0.480775 10 O -0.483990 11 O -0.475647 12 O -0.485126 13 O -0.583287 14 P 1.196570 15 O -0.503074 16 O -0.513882 17 O -0.518704 18 H 0.211406 19 H 0.223290 20 H 0.177430 21 H 0.163552 22 H 0.184102 23 H 0.179303 24 H 0.301067 25 H 0.281365 26 H 0.260116 27 H 0.244849 28 H 0.273632 29 H 0.297510 30 H 0.295797 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.656315 2 C 0.172300 3 C 0.271243 4 C 0.251820 5 C 0.174250 6 C 0.334187 7 O -0.188594 8 O -0.476876 9 O -0.199410 10 O -0.223874 11 O -0.230799 12 O -0.211494 13 O -0.583287 14 P 1.196570 15 O -0.503074 16 O -0.216371 17 O -0.222907 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7542.9391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9202 Y= 2.7653 Z= 0.7875 Tot= 4.0981 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C6H13O10P1\MILO\16-May-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\6_phosphogluconic_ac id_3638\\0,1\C,0,3.2477813482,-3.2670515432,-0.4185066033\C,0,3.012000 5862,-1.7972853803,-0.0642402604\C,0,1.5256553242,-1.5685761934,0.2958 193828\C,0,1.0535119884,-0.105764387,0.1154294562\C,0,-0.476937107,-0. 0552165671,-0.0334200147\C,0,-0.9776864039,1.3810554851,-0.1021870245\ O,0,4.324148038,-3.7769697966,0.2370509907\O,0,2.5962857495,-3.8992122 865,-1.2125019874\O,0,3.7999748856,-1.3621306403,1.0349958384\O,0,1.32 21233997,-1.9646566769,1.6519147201\O,0,1.4775591687,0.7064697542,1.19 64962689\O,0,-0.8021735653,-0.7556551335,-1.2255169047\O,0,-2.41575340 91,1.28993631,-0.3063857604\P,0,-3.3630771322,2.5759037466,-0.32670262 84\O,0,-4.789727163,2.2640943626,-0.5294463699\O,0,-2.6129790135,3.492 9777593,-1.4225722768\O,0,-3.0513323919,3.3910586627,1.0452191874\H,0, 3.2554402779,-1.2258594157,-0.9728953563\H,0,0.9177402563,-2.208770844 1,-0.3478789843\H,0,1.4923589941,0.3161168407,-0.7969166146\H,0,-0.934 9788115,-0.5426517397,0.8433273048\H,0,-0.5366738212,1.9063266602,-0.9 548546959\H,0,-0.7667200407,1.9238767464,0.8209165778\H,0,4.4293355416 ,-4.6988451857,-0.0649238739\H,0,4.5991424732,-1.9120999421,1.07074209 31\H,0,2.1976695886,-1.856172896,2.0732247569\H,0,1.3303185263,0.15826 99922,1.9886317867\H,0,-1.7598416914,-0.6591393814,-1.3564066543\H,0,- 3.0992587249,4.3158231253,-1.5949607176\H,0,-3.7693355911,3.234302837, 1.6811345378\\Version=IA64L-G03RevC.02\State=1-A\HF=-1321.9973409\RMSD =5.087e-09\Dipole=1.4883535,0.0434301,0.6184861\PG=C01 [X(C6H13O10P1)] \\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 1 minutes 32.5 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 18:19:25 2006.