Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9740.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9741. 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 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------- D_Fructose_1_phosphate_4329 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.8492 -3.6267 -0.6415 O 0.5239 -2.2063 -0.5784 O 0.2113 -4.24 -1.7777 O 0.4218 -4.3038 0.5588 O -2.0854 1.6889 -2.2955 O 1.0505 0.5164 -1.1514 O 1.9692 1.7213 1.1228 O -1.1724 2.1917 2.424 O -1.0159 0.2173 -0.1124 O 2.2722 -3.8064 -0.7865 C 0.8448 -1.33 0.3838 C -1.4005 2.3944 -1.2665 C 0.4024 0.1216 0.0624 C -1.4154 1.5851 0.0579 C 0.6819 1.1138 1.2185 C -0.4865 2.1244 1.1721 H -0.6661 -4.2911 -1.8229 H 0.6834 -5.1274 0.7262 H -1.9562 2.228 -3.1053 H 0.6231 -0.016 -1.8579 H 2.0526 2.2741 1.9281 H -0.4983 2.4776 3.0761 H 1.9288 -1.3141 0.5443 H 0.3708 -1.637 1.3219 H -1.8852 3.3623 -1.124 H -0.3831 2.5864 -1.6089 H -2.4557 1.5662 0.3961 H 0.666 0.5939 2.1815 H -0.1311 3.1354 0.9542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 estimate D2E/DX2 ! ! R2 R(1,3) 1.4401 estimate D2E/DX2 ! ! R3 R(1,4) 1.4429 estimate D2E/DX2 ! ! R4 R(1,10) 1.4416 estimate D2E/DX2 ! ! R5 R(2,11) 1.3404 estimate D2E/DX2 ! ! R6 R(3,17) 0.88 estimate D2E/DX2 ! ! R7 R(4,18) 0.8802 estimate D2E/DX2 ! ! R8 R(5,12) 1.4233 estimate D2E/DX2 ! ! R9 R(5,19) 0.9814 estimate D2E/DX2 ! ! R10 R(6,13) 1.4315 estimate D2E/DX2 ! ! R11 R(6,20) 0.9825 estimate D2E/DX2 ! ! R12 R(7,15) 1.4267 estimate D2E/DX2 ! ! R13 R(7,21) 0.9803 estimate D2E/DX2 ! ! R14 R(8,16) 1.4291 estimate D2E/DX2 ! ! R15 R(8,22) 0.9805 estimate D2E/DX2 ! ! R16 R(9,13) 1.4322 estimate D2E/DX2 ! ! R17 R(9,14) 1.4351 estimate D2E/DX2 ! ! R18 R(11,13) 1.5512 estimate D2E/DX2 ! ! R19 R(11,23) 1.0959 estimate D2E/DX2 ! ! R20 R(11,24) 1.095 estimate D2E/DX2 ! ! R21 R(12,14) 1.5522 estimate D2E/DX2 ! ! R22 R(12,25) 1.0918 estimate D2E/DX2 ! ! R23 R(12,26) 1.0905 estimate D2E/DX2 ! ! R24 R(13,15) 1.5489 estimate D2E/DX2 ! ! R25 R(14,16) 1.5476 estimate D2E/DX2 ! ! R26 R(14,27) 1.0941 estimate D2E/DX2 ! ! R27 R(15,16) 1.5455 estimate D2E/DX2 ! ! R28 R(15,28) 1.0945 estimate D2E/DX2 ! ! R29 R(16,29) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4914 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7903 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.2365 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9816 estimate D2E/DX2 ! ! A5 A(3,1,10) 107.7453 estimate D2E/DX2 ! ! A6 A(4,1,10) 108.516 estimate D2E/DX2 ! ! A7 A(1,2,11) 127.9025 estimate D2E/DX2 ! ! A8 A(1,3,17) 120.4548 estimate D2E/DX2 ! ! A9 A(1,4,18) 120.615 estimate D2E/DX2 ! ! A10 A(12,5,19) 105.1255 estimate D2E/DX2 ! ! A11 A(13,6,20) 105.268 estimate D2E/DX2 ! ! A12 A(15,7,21) 105.1755 estimate D2E/DX2 ! ! A13 A(16,8,22) 105.4484 estimate D2E/DX2 ! ! A14 A(13,9,14) 108.958 estimate D2E/DX2 ! ! A15 A(2,11,13) 113.2518 estimate D2E/DX2 ! ! A16 A(2,11,23) 110.5736 estimate D2E/DX2 ! ! A17 A(2,11,24) 109.1516 estimate D2E/DX2 ! ! A18 A(13,11,23) 107.3894 estimate D2E/DX2 ! ! A19 A(13,11,24) 108.447 estimate D2E/DX2 ! ! A20 A(23,11,24) 107.8649 estimate D2E/DX2 ! ! A21 A(5,12,14) 110.7213 estimate D2E/DX2 ! ! A22 A(5,12,25) 108.6728 estimate D2E/DX2 ! ! A23 A(5,12,26) 108.0127 estimate D2E/DX2 ! ! A24 A(14,12,25) 110.2793 estimate D2E/DX2 ! ! A25 A(14,12,26) 111.6333 estimate D2E/DX2 ! ! A26 A(25,12,26) 107.402 estimate D2E/DX2 ! ! A27 A(6,13,9) 109.0517 estimate D2E/DX2 ! ! A28 A(6,13,11) 107.7372 estimate D2E/DX2 ! ! A29 A(6,13,15) 111.9944 estimate D2E/DX2 ! ! A30 A(9,13,11) 111.7307 estimate D2E/DX2 ! ! A31 A(9,13,15) 103.1197 estimate D2E/DX2 ! ! A32 A(11,13,15) 113.1624 estimate D2E/DX2 ! ! A33 A(9,14,12) 113.1429 estimate D2E/DX2 ! ! A34 A(9,14,16) 104.5058 estimate D2E/DX2 ! ! A35 A(9,14,27) 106.5541 estimate D2E/DX2 ! ! A36 A(12,14,16) 115.2674 estimate D2E/DX2 ! ! A37 A(12,14,27) 106.3735 estimate D2E/DX2 ! ! A38 A(16,14,27) 110.7436 estimate D2E/DX2 ! ! A39 A(7,15,13) 112.6763 estimate D2E/DX2 ! ! A40 A(7,15,16) 113.684 estimate D2E/DX2 ! ! A41 A(7,15,28) 105.9262 estimate D2E/DX2 ! ! A42 A(13,15,16) 105.0725 estimate D2E/DX2 ! ! A43 A(13,15,28) 110.476 estimate D2E/DX2 ! ! A44 A(16,15,28) 109.0286 estimate D2E/DX2 ! ! A45 A(8,16,14) 111.04 estimate D2E/DX2 ! ! A46 A(8,16,15) 111.5518 estimate D2E/DX2 ! ! A47 A(8,16,29) 106.6782 estimate D2E/DX2 ! ! A48 A(14,16,15) 104.3301 estimate D2E/DX2 ! ! A49 A(14,16,29) 111.9481 estimate D2E/DX2 ! ! A50 A(15,16,29) 111.3958 estimate D2E/DX2 ! ! D1 D(3,1,2,11) 174.5082 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 53.6237 estimate D2E/DX2 ! ! D3 D(10,1,2,11) -66.5088 estimate D2E/DX2 ! ! D4 D(2,1,3,17) -65.0181 estimate D2E/DX2 ! ! D5 D(4,1,3,17) 56.9375 estimate D2E/DX2 ! ! D6 D(10,1,3,17) 174.4977 estimate D2E/DX2 ! ! D7 D(2,1,4,18) -168.5324 estimate D2E/DX2 ! ! D8 D(3,1,4,18) 69.6932 estimate D2E/DX2 ! ! D9 D(10,1,4,18) -47.3785 estimate D2E/DX2 ! ! D10 D(1,2,11,13) 176.3048 estimate D2E/DX2 ! ! D11 D(1,2,11,23) 55.7262 estimate D2E/DX2 ! ! D12 D(1,2,11,24) -62.7781 estimate D2E/DX2 ! ! D13 D(19,5,12,14) -174.977 estimate D2E/DX2 ! ! D14 D(19,5,12,25) 63.7577 estimate D2E/DX2 ! ! D15 D(19,5,12,26) -52.4644 estimate D2E/DX2 ! ! D16 D(20,6,13,9) -51.4472 estimate D2E/DX2 ! ! D17 D(20,6,13,11) 69.9997 estimate D2E/DX2 ! ! D18 D(20,6,13,15) -164.9301 estimate D2E/DX2 ! ! D19 D(21,7,15,13) -176.4086 estimate D2E/DX2 ! ! D20 D(21,7,15,16) 64.1838 estimate D2E/DX2 ! ! D21 D(21,7,15,28) -55.5125 estimate D2E/DX2 ! ! D22 D(22,8,16,14) 176.0146 estimate D2E/DX2 ! ! D23 D(22,8,16,15) 60.099 estimate D2E/DX2 ! ! D24 D(22,8,16,29) -61.7569 estimate D2E/DX2 ! ! D25 D(14,9,13,6) -80.8437 estimate D2E/DX2 ! ! D26 D(14,9,13,11) 160.1697 estimate D2E/DX2 ! ! D27 D(14,9,13,15) 38.3213 estimate D2E/DX2 ! ! D28 D(13,9,14,12) 90.1177 estimate D2E/DX2 ! ! D29 D(13,9,14,16) -36.0441 estimate D2E/DX2 ! ! D30 D(13,9,14,27) -153.3391 estimate D2E/DX2 ! ! D31 D(2,11,13,6) -59.796 estimate D2E/DX2 ! ! D32 D(2,11,13,9) 59.9673 estimate D2E/DX2 ! ! D33 D(2,11,13,15) 175.8348 estimate D2E/DX2 ! ! D34 D(23,11,13,6) 62.5721 estimate D2E/DX2 ! ! D35 D(23,11,13,9) -177.6647 estimate D2E/DX2 ! ! D36 D(23,11,13,15) -61.7972 estimate D2E/DX2 ! ! D37 D(24,11,13,6) 178.8896 estimate D2E/DX2 ! ! D38 D(24,11,13,9) -61.3472 estimate D2E/DX2 ! ! D39 D(24,11,13,15) 54.5203 estimate D2E/DX2 ! ! D40 D(5,12,14,9) 49.0788 estimate D2E/DX2 ! ! D41 D(5,12,14,16) 169.2749 estimate D2E/DX2 ! ! D42 D(5,12,14,27) -67.5709 estimate D2E/DX2 ! ! D43 D(25,12,14,9) 169.3907 estimate D2E/DX2 ! ! D44 D(25,12,14,16) -70.4132 estimate D2E/DX2 ! ! D45 D(25,12,14,27) 52.741 estimate D2E/DX2 ! ! D46 D(26,12,14,9) -71.2989 estimate D2E/DX2 ! ! D47 D(26,12,14,16) 48.8972 estimate D2E/DX2 ! ! D48 D(26,12,14,27) 172.0514 estimate D2E/DX2 ! ! D49 D(6,13,15,7) -31.7878 estimate D2E/DX2 ! ! D50 D(6,13,15,16) 92.5019 estimate D2E/DX2 ! ! D51 D(6,13,15,28) -150.0471 estimate D2E/DX2 ! ! D52 D(9,13,15,7) -148.8925 estimate D2E/DX2 ! ! D53 D(9,13,15,16) -24.6028 estimate D2E/DX2 ! ! D54 D(9,13,15,28) 92.8482 estimate D2E/DX2 ! ! D55 D(11,13,15,7) 90.2295 estimate D2E/DX2 ! ! D56 D(11,13,15,16) -145.4808 estimate D2E/DX2 ! ! D57 D(11,13,15,28) -28.0298 estimate D2E/DX2 ! ! D58 D(9,14,16,8) -102.3025 estimate D2E/DX2 ! ! D59 D(9,14,16,15) 17.9948 estimate D2E/DX2 ! ! D60 D(9,14,16,29) 138.5845 estimate D2E/DX2 ! ! D61 D(12,14,16,8) 132.8751 estimate D2E/DX2 ! ! D62 D(12,14,16,15) -106.8277 estimate D2E/DX2 ! ! D63 D(12,14,16,29) 13.762 estimate D2E/DX2 ! ! D64 D(27,14,16,8) 12.0716 estimate D2E/DX2 ! ! D65 D(27,14,16,15) 132.3688 estimate D2E/DX2 ! ! D66 D(27,14,16,29) -107.0415 estimate D2E/DX2 ! ! D67 D(7,15,16,8) -112.3748 estimate D2E/DX2 ! ! D68 D(7,15,16,14) 127.6717 estimate D2E/DX2 ! ! D69 D(7,15,16,29) 6.7135 estimate D2E/DX2 ! ! D70 D(13,15,16,8) 123.9759 estimate D2E/DX2 ! ! D71 D(13,15,16,14) 4.0225 estimate D2E/DX2 ! ! D72 D(13,15,16,29) -116.9358 estimate D2E/DX2 ! ! D73 D(28,15,16,8) 5.545 estimate D2E/DX2 ! ! D74 D(28,15,16,14) -114.4084 estimate D2E/DX2 ! ! D75 D(28,15,16,29) 124.6333 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 164 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.458540 0.000000 3 O 1.440140 2.381591 0.000000 4 O 1.442864 2.388128 2.346830 0.000000 5 O 6.293107 4.992941 6.379248 7.095459 0.000000 6 O 4.179210 2.831737 4.870303 5.153094 3.538021 7 O 5.741799 4.517634 6.858587 6.246149 5.303358 8 O 6.880257 5.588760 7.806131 6.943484 4.833224 9 O 4.305216 2.908948 4.913936 4.791434 2.841718 10 O 1.441612 2.379113 2.327616 2.341200 7.173847 11 C 2.515172 1.340413 3.679878 3.008827 4.987833 12 C 6.457973 5.034207 6.846495 7.177631 1.423257 13 C 3.839903 2.417541 4.737725 4.453196 3.768988 14 C 5.725420 4.305865 6.320393 6.189131 2.449115 15 C 5.095089 3.778476 6.153199 5.463812 4.509644 16 C 6.176438 4.779134 7.049385 6.520959 3.843227 17 H 2.033044 2.703936 0.880048 2.618431 6.164265 18 H 2.037202 3.203162 2.698124 0.880213 7.953544 19 H 6.943925 5.674428 6.949504 7.857794 0.981375 20 H 3.816792 2.538577 4.244784 4.926072 3.230193 21 H 6.547553 5.356627 7.717308 6.913990 5.941742 22 H 7.273155 6.028199 8.317996 7.291829 5.656414 23 H 2.814210 2.007541 4.111251 3.348069 5.761621 24 H 2.835968 1.989644 4.050749 2.774301 5.493643 25 H 7.520364 6.091859 7.913128 8.180657 2.052501 26 H 6.407577 4.985434 6.854308 7.267850 2.043221 27 H 6.242210 4.905041 6.749093 6.539371 2.719722 28 H 5.080980 3.934255 6.264871 5.165293 5.367751 29 H 7.016640 5.595681 7.872550 7.470190 4.058596 6 7 8 9 10 6 O 0.000000 7 O 2.732724 0.000000 8 O 4.531159 3.432790 0.000000 9 O 2.332164 3.563503 3.218085 0.000000 10 O 4.506917 5.855997 7.625601 5.239864 0.000000 11 C 2.410051 3.334791 4.542453 2.470335 3.088629 12 C 3.089908 4.185295 3.703094 2.493918 7.222814 13 C 1.431507 2.477569 3.513184 1.432232 4.432377 14 C 2.947064 3.550786 2.454678 1.435089 6.586325 15 C 2.471675 1.426659 2.460392 2.336136 5.545940 16 C 3.216626 2.489053 1.429070 2.359499 6.827952 17 H 5.148756 7.195200 7.766543 4.834650 3.153199 18 H 5.959247 6.979632 7.739234 5.670687 2.560779 19 H 3.973354 5.791575 5.584695 3.726195 7.724648 20 H 0.982478 3.703346 5.141248 2.405727 4.270194 21 H 3.684703 0.980332 3.263944 4.220161 6.662564 22 H 4.910890 3.236654 0.980502 3.942512 7.879340 23 H 2.645286 3.090299 5.043942 3.383445 2.846140 24 H 3.349080 3.724608 4.272591 2.723707 3.573090 25 H 4.088793 4.753671 3.803511 3.416144 8.293862 26 H 2.559183 3.707276 4.128325 2.872731 6.971001 27 H 3.973698 4.486857 2.480018 2.037432 7.253717 28 H 3.355901 2.022426 2.447751 2.869249 5.545407 29 H 3.562147 2.537590 2.033516 3.230451 7.549468 11 12 13 14 15 11 C 0.000000 12 C 4.651453 0.000000 13 C 1.551180 3.190931 0.000000 14 C 3.703042 1.552167 2.333720 0.000000 15 C 2.587551 3.485908 1.548918 2.442905 0.000000 16 C 3.785057 2.618218 2.456173 1.547624 1.545517 17 H 3.990045 6.748691 4.916093 6.215190 6.346665 18 H 3.816220 8.055493 5.298263 7.064647 6.260586 19 H 5.716536 1.928128 4.475962 3.272861 5.186160 20 H 2.607866 3.202302 1.937832 3.223243 3.277826 21 H 4.102826 4.705724 3.291998 3.999924 1.930970 22 H 4.852856 4.436109 3.929934 3.278286 2.589112 23 H 1.095933 5.302472 2.150200 4.452597 2.811406 24 H 1.094969 5.107789 2.163334 3.894886 2.770266 25 H 5.634185 1.091820 4.140386 2.185415 4.139210 26 H 4.562541 1.090507 3.079853 2.201469 3.361096 27 H 4.391062 2.136259 3.219776 1.094057 3.274987 28 H 2.639145 4.404648 2.187038 3.134387 1.094494 29 H 4.606249 2.663075 3.187933 2.203681 2.194924 16 17 18 19 20 16 C 0.000000 17 H 7.082438 0.000000 18 H 7.359083 3.003075 0.000000 19 H 4.524036 6.768129 8.703436 0.000000 20 H 3.872134 4.465394 5.727794 3.639276 0.000000 21 H 2.653484 8.035122 7.622432 6.434883 4.649927 22 H 1.936519 8.357252 8.047016 6.355901 5.640916 23 H 4.248657 4.604310 4.015640 6.399944 3.026629 24 H 3.860768 4.243722 3.554641 6.320859 3.578048 25 H 2.959870 7.781336 9.060682 2.284125 4.271193 26 H 2.821010 6.886646 8.129749 2.200524 2.801236 27 H 2.188952 6.514184 7.400486 3.598233 4.130724 28 H 2.165543 6.455458 5.903514 6.123436 4.085409 29 H 1.093577 7.946786 8.305977 4.542456 4.290460 21 22 23 24 25 21 H 0.000000 22 H 2.804712 0.000000 23 H 3.847780 5.165057 0.000000 24 H 4.300306 4.556587 1.770957 0.000000 25 H 5.099585 4.510768 6.260874 6.005411 0.000000 26 H 4.305872 4.687679 5.019467 5.195677 1.758822 27 H 4.813825 3.441579 5.248041 4.371121 2.421188 28 H 2.193158 2.388353 2.813459 2.408935 5.009889 29 H 2.541430 2.251665 4.920290 4.812786 2.728968 26 27 28 29 26 H 0.000000 27 H 3.058840 0.000000 28 H 4.408832 3.725323 0.000000 29 H 2.633322 2.859655 2.932722 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.167604 0.084363 -0.104244 2 8 0 1.719386 0.186578 0.035600 3 8 0 3.759587 1.394444 -0.189379 4 8 0 3.516296 -0.665922 -1.286336 5 8 0 -2.411170 2.991377 0.068226 6 8 0 -0.648788 0.323117 1.582157 7 8 0 -1.905861 -2.100365 1.462656 8 8 0 -3.376709 -1.451858 -1.570510 9 8 0 -1.064619 0.608133 -0.694867 10 8 0 3.733720 -0.579886 1.043158 11 6 0 0.820564 -0.807795 0.042551 12 6 0 -3.062213 1.742847 0.275529 13 6 0 -0.628932 -0.321220 0.304016 14 6 0 -2.498629 0.663154 -0.686686 15 6 0 -1.678831 -1.456142 0.210142 16 6 0 -2.940526 -0.788467 -0.382276 17 1 0 3.585479 1.918955 -0.874258 18 1 0 4.343775 -0.935412 -1.418350 19 1 0 -2.766494 3.584245 0.764897 20 1 0 -0.144825 1.157473 1.459135 21 1 0 -2.534525 -2.826794 1.267378 22 1 0 -3.572848 -2.373158 -1.298261 23 1 0 1.064583 -1.542083 0.818661 24 1 0 0.844737 -1.320641 -0.924590 25 1 0 -4.133240 1.875360 0.109959 26 1 0 -2.926107 1.460911 1.320130 27 1 0 -2.805014 0.958170 -1.694682 28 1 0 -1.335686 -2.239632 -0.472728 29 1 0 -3.777235 -0.822038 0.321075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8101980 0.2523881 0.2253007 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1457.9612389776 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1254.71722272 A.U. after 14 cycles Convg = 0.3218D-08 -V/T = 2.0057 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19715 -19.19095 -19.18820 -19.18361 -19.16365 Alpha occ. eigenvalues -- -19.16245 -19.15993 -19.15028 -19.14570 -19.03339 Alpha occ. eigenvalues -- -10.30247 -10.25559 -10.25514 -10.25246 -10.24771 Alpha occ. eigenvalues -- -10.23296 -6.65874 -4.82253 -4.82177 -4.81811 Alpha occ. eigenvalues -- -1.17939 -1.11099 -1.10141 -1.07401 -1.03777 Alpha occ. eigenvalues -- -1.02823 -1.01617 -0.99602 -0.92001 -0.78863 Alpha occ. eigenvalues -- -0.77477 -0.73783 -0.68333 -0.65983 -0.65000 Alpha occ. eigenvalues -- -0.61050 -0.59719 -0.56888 -0.54371 -0.52501 Alpha occ. eigenvalues -- -0.51751 -0.51322 -0.50337 -0.48370 -0.47904 Alpha occ. eigenvalues -- -0.46807 -0.45979 -0.45035 -0.43236 -0.41569 Alpha occ. eigenvalues -- -0.40723 -0.39981 -0.39252 -0.38535 -0.38191 Alpha occ. eigenvalues -- -0.36560 -0.35800 -0.35211 -0.34180 -0.31444 Alpha occ. eigenvalues -- -0.31109 -0.29465 -0.28811 -0.27512 -0.26973 Alpha occ. eigenvalues -- -0.26139 -0.24317 -0.23544 Alpha virt. eigenvalues -- 0.02636 0.05074 0.06274 0.06603 0.09151 Alpha virt. eigenvalues -- 0.09702 0.10372 0.10988 0.12329 0.13303 Alpha virt. eigenvalues -- 0.13673 0.15025 0.15490 0.17445 0.17566 Alpha virt. eigenvalues -- 0.18553 0.19747 0.20379 0.22683 0.23053 Alpha virt. eigenvalues -- 0.23594 0.24976 0.25369 0.27446 0.28083 Alpha virt. eigenvalues -- 0.29431 0.30077 0.31088 0.34125 0.35800 Alpha virt. eigenvalues -- 0.39148 0.40541 0.44937 0.52162 0.53495 Alpha virt. eigenvalues -- 0.54791 0.55428 0.56561 0.58131 0.59565 Alpha virt. eigenvalues -- 0.60390 0.62498 0.63011 0.64576 0.65155 Alpha virt. eigenvalues -- 0.66428 0.67336 0.69962 0.72736 0.74617 Alpha virt. eigenvalues -- 0.75880 0.76435 0.77049 0.78648 0.79469 Alpha virt. eigenvalues -- 0.80799 0.80993 0.83358 0.83549 0.84739 Alpha virt. eigenvalues -- 0.86206 0.86763 0.87013 0.88186 0.90075 Alpha virt. eigenvalues -- 0.91355 0.91658 0.92682 0.93493 0.94840 Alpha virt. eigenvalues -- 0.96467 0.97359 0.97832 0.99655 0.99900 Alpha virt. eigenvalues -- 1.00100 1.01203 1.02331 1.05096 1.05305 Alpha virt. eigenvalues -- 1.06271 1.07073 1.09397 1.10987 1.12770 Alpha virt. eigenvalues -- 1.13254 1.15959 1.17614 1.19067 1.19593 Alpha virt. eigenvalues -- 1.21827 1.23645 1.25750 1.27565 1.28328 Alpha virt. eigenvalues -- 1.29324 1.30574 1.33230 1.34696 1.35504 Alpha virt. eigenvalues -- 1.36558 1.39400 1.40785 1.42920 1.46841 Alpha virt. eigenvalues -- 1.50901 1.51881 1.53214 1.55390 1.58791 Alpha virt. eigenvalues -- 1.60358 1.61875 1.63513 1.67119 1.68125 Alpha virt. eigenvalues -- 1.69330 1.70162 1.71321 1.72221 1.73721 Alpha virt. eigenvalues -- 1.74816 1.75408 1.76737 1.77431 1.81205 Alpha virt. eigenvalues -- 1.82829 1.83542 1.85171 1.86370 1.88236 Alpha virt. eigenvalues -- 1.90081 1.90762 1.91378 1.92346 1.93336 Alpha virt. eigenvalues -- 1.95973 1.97242 1.98485 2.01030 2.02236 Alpha virt. eigenvalues -- 2.04633 2.07429 2.08567 2.10675 2.11544 Alpha virt. eigenvalues -- 2.13895 2.17071 2.20149 2.21293 2.25597 Alpha virt. eigenvalues -- 2.26023 2.27230 2.28198 2.31644 2.35225 Alpha virt. eigenvalues -- 2.36229 2.36923 2.38269 2.41147 2.43393 Alpha virt. eigenvalues -- 2.44406 2.46402 2.47114 2.47923 2.50310 Alpha virt. eigenvalues -- 2.55560 2.56206 2.58996 2.61519 2.64109 Alpha virt. eigenvalues -- 2.66515 2.69911 2.71626 2.72821 2.77403 Alpha virt. eigenvalues -- 2.79266 2.83126 2.86616 2.88139 2.88935 Alpha virt. eigenvalues -- 2.92981 2.94055 2.95268 3.00866 3.05499 Alpha virt. eigenvalues -- 3.16940 3.44521 3.68748 3.70497 3.73977 Alpha virt. eigenvalues -- 3.79046 3.83482 4.00171 4.00931 4.04057 Alpha virt. eigenvalues -- 4.08876 4.27061 4.30583 4.41249 4.52705 Alpha virt. eigenvalues -- 4.61920 4.85034 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.796448 2 O -0.376092 3 O -0.477970 4 O -0.527411 5 O -0.619754 6 O -0.621863 7 O -0.607704 8 O -0.627632 9 O -0.504198 10 O -0.582846 11 C -0.050485 12 C -0.058052 13 C 0.469737 14 C 0.123205 15 C 0.066504 16 C 0.083813 17 H 0.428137 18 H 0.448724 19 H 0.393797 20 H 0.411660 21 H 0.387021 22 H 0.384661 23 H 0.195229 24 H 0.147301 25 H 0.122581 26 H 0.150113 27 H 0.166438 28 H 0.140600 29 H 0.138042 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.796448 2 O -0.376092 3 O -0.049834 4 O -0.078687 5 O -0.225958 6 O -0.210203 7 O -0.220683 8 O -0.242971 9 O -0.504198 10 O -0.582846 11 C 0.292044 12 C 0.214642 13 C 0.469737 14 C 0.289643 15 C 0.207104 16 C 0.221854 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4845.7882 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3595 Y= -0.2534 Z= -3.7044 Tot= 5.0073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.193048785 RMS 0.030318507 Step number 1 out of a maximum of 164 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 0.00282 0.00935 0.01275 Eigenvalues --- 0.01307 0.01339 0.01384 0.02480 0.03137 Eigenvalues --- 0.03534 0.04320 0.04631 0.04890 0.04890 Eigenvalues --- 0.05075 0.05284 0.05492 0.05528 0.05561 Eigenvalues --- 0.05579 0.05795 0.05952 0.06033 0.06310 Eigenvalues --- 0.06468 0.07544 0.10035 0.11037 0.11589 Eigenvalues --- 0.11860 0.12957 0.13137 0.13854 0.14114 Eigenvalues --- 0.15062 0.15118 0.15763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16547 Eigenvalues --- 0.19010 0.19301 0.21987 0.22100 0.22593 Eigenvalues --- 0.22678 0.25000 0.25403 0.26875 0.27468 Eigenvalues --- 0.27551 0.27823 0.34136 0.34245 0.34298 Eigenvalues --- 0.34348 0.34403 0.34603 0.34754 0.37949 Eigenvalues --- 0.38178 0.40774 0.41123 0.41473 0.41974 Eigenvalues --- 0.50907 0.51119 0.51287 0.51320 0.57112 Eigenvalues --- 0.76892 0.76947 0.92225 0.99198 0.99784 Eigenvalues --- 1.004801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.115D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.788D-01. Angle between NR and scaled steps= 52.20 degrees. Angle between quadratic step and forces= 15.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05142468 RMS(Int)= 0.00074844 Iteration 2 RMS(Cart)= 0.00193886 RMS(Int)= 0.00020553 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00020552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75624 0.14752 0.00000 0.10529 0.10529 2.86153 R2 2.72147 0.19305 0.00000 0.13012 0.13012 2.85159 R3 2.72662 0.19170 0.00000 0.13034 0.13034 2.85695 R4 2.72425 0.07063 0.00000 0.04783 0.04783 2.77208 R5 2.53301 0.06607 0.00000 0.06293 0.06293 2.59594 R6 1.66305 0.12096 0.00000 0.09690 0.09690 1.75995 R7 1.66336 0.11372 0.00000 0.09114 0.09114 1.75450 R8 2.68957 0.00421 0.00000 0.00469 0.00469 2.69425 R9 1.85453 -0.01183 0.00000 -0.01195 -0.01195 1.84258 R10 2.70516 -0.01229 0.00000 -0.01387 -0.01387 2.69129 R11 1.85661 -0.00932 0.00000 -0.00944 -0.00944 1.84718 R12 2.69599 0.00134 0.00000 0.00150 0.00150 2.69749 R13 1.85256 -0.00997 0.00000 -0.01005 -0.01005 1.84251 R14 2.70055 0.00298 0.00000 0.00334 0.00334 2.70390 R15 1.85288 -0.00971 0.00000 -0.00979 -0.00979 1.84309 R16 2.70653 -0.00970 0.00000 -0.01176 -0.01175 2.69478 R17 2.71192 -0.00103 0.00000 -0.00127 -0.00127 2.71066 R18 2.93130 -0.01387 0.00000 -0.01839 -0.01839 2.91291 R19 2.07101 0.00089 0.00000 0.00109 0.00109 2.07210 R20 2.06919 0.00343 0.00000 0.00417 0.00417 2.07336 R21 2.93317 -0.01485 0.00000 -0.01970 -0.01970 2.91347 R22 2.06324 0.00707 0.00000 0.00857 0.00857 2.07181 R23 2.06076 0.00516 0.00000 0.00624 0.00624 2.06700 R24 2.92703 -0.00754 0.00000 -0.01002 -0.01003 2.91700 R25 2.92459 -0.00958 0.00000 -0.01222 -0.01222 2.91237 R26 2.06747 0.00034 0.00000 0.00041 0.00041 2.06788 R27 2.92060 0.00208 0.00000 0.00335 0.00334 2.92395 R28 2.06829 0.00344 0.00000 0.00418 0.00418 2.07248 R29 2.06656 0.00413 0.00000 0.00502 0.00502 2.07158 A1 1.92844 -0.02266 0.00000 -0.03604 -0.03682 1.89162 A2 1.93366 -0.03050 0.00000 -0.04708 -0.04774 1.88591 A3 1.92399 0.01883 0.00000 0.02933 0.02983 1.95382 A4 1.90209 0.00432 0.00000 0.00298 0.00145 1.90354 A5 1.88051 0.01323 0.00000 0.02301 0.02292 1.90343 A6 1.89396 0.01860 0.00000 0.03069 0.03071 1.92467 A7 2.23232 0.00433 0.00000 0.00594 0.00594 2.23826 A8 2.10233 0.01089 0.00000 0.01705 0.01705 2.11938 A9 2.10513 -0.00381 0.00000 -0.00597 -0.00597 2.09916 A10 1.83479 0.00493 0.00000 0.00771 0.00771 1.84250 A11 1.83727 -0.00314 0.00000 -0.00492 -0.00492 1.83235 A12 1.83566 0.00749 0.00000 0.01173 0.01173 1.84738 A13 1.84042 0.00697 0.00000 0.01091 0.01091 1.85133 A14 1.90168 -0.00476 0.00000 -0.00694 -0.00692 1.89475 A15 1.97662 -0.01518 0.00000 -0.02191 -0.02191 1.95470 A16 1.92987 0.00420 0.00000 0.00550 0.00543 1.93531 A17 1.90505 0.00720 0.00000 0.01105 0.01104 1.91610 A18 1.87430 0.00179 0.00000 0.00177 0.00175 1.87604 A19 1.89276 0.00285 0.00000 0.00397 0.00400 1.89676 A20 1.88260 -0.00039 0.00000 0.00033 0.00029 1.88289 A21 1.93245 -0.01388 0.00000 -0.01997 -0.01998 1.91247 A22 1.89670 0.00964 0.00000 0.01495 0.01480 1.91150 A23 1.88518 0.01022 0.00000 0.01620 0.01610 1.90128 A24 1.92474 -0.00446 0.00000 -0.00846 -0.00844 1.91630 A25 1.94837 -0.00236 0.00000 -0.00481 -0.00476 1.94361 A26 1.87452 0.00194 0.00000 0.00383 0.00369 1.87821 A27 1.90331 0.00438 0.00000 0.00764 0.00772 1.91103 A28 1.88037 0.00776 0.00000 0.01202 0.01204 1.89241 A29 1.95467 -0.00988 0.00000 -0.01524 -0.01524 1.93943 A30 1.95007 -0.00994 0.00000 -0.01526 -0.01527 1.93480 A31 1.79978 0.00570 0.00000 0.00816 0.00817 1.80795 A32 1.97506 0.00144 0.00000 0.00190 0.00193 1.97699 A33 1.97472 -0.00161 0.00000 -0.00243 -0.00244 1.97227 A34 1.82397 0.00531 0.00000 0.00756 0.00753 1.83150 A35 1.85972 -0.00081 0.00000 -0.00100 -0.00100 1.85872 A36 2.01180 -0.00855 0.00000 -0.01322 -0.01321 1.99858 A37 1.85657 0.00556 0.00000 0.00903 0.00903 1.86560 A38 1.93284 0.00040 0.00000 0.00056 0.00057 1.93341 A39 1.96657 -0.00466 0.00000 -0.00826 -0.00822 1.95835 A40 1.98416 0.00563 0.00000 0.00897 0.00894 1.99310 A41 1.84876 0.00538 0.00000 0.01037 0.01034 1.85910 A42 1.83386 -0.00229 0.00000 -0.00335 -0.00337 1.83049 A43 1.92817 -0.00240 0.00000 -0.00479 -0.00480 1.92337 A44 1.90291 -0.00192 0.00000 -0.00343 -0.00347 1.89943 A45 1.93801 -0.00668 0.00000 -0.01194 -0.01190 1.92611 A46 1.94695 0.00548 0.00000 0.00867 0.00862 1.95556 A47 1.86189 0.00402 0.00000 0.00795 0.00795 1.86983 A48 1.82090 -0.00269 0.00000 -0.00353 -0.00352 1.81738 A49 1.95386 0.00155 0.00000 0.00215 0.00215 1.95601 A50 1.94422 -0.00185 0.00000 -0.00367 -0.00368 1.94054 D1 3.04574 -0.01336 0.00000 -0.02287 -0.02184 3.02390 D2 0.93591 0.01650 0.00000 0.02857 0.02751 0.96342 D3 -1.16080 0.00069 0.00000 0.00150 0.00153 -1.15926 D4 -1.13478 0.02298 0.00000 0.03711 0.03682 -1.09796 D5 0.99375 -0.02660 0.00000 -0.04252 -0.04248 0.95127 D6 3.04556 0.00517 0.00000 0.00831 0.00855 3.05411 D7 -2.94144 -0.01828 0.00000 -0.02930 -0.02885 -2.97029 D8 1.21638 0.02663 0.00000 0.04378 0.04369 1.26006 D9 -0.82691 -0.00191 0.00000 -0.00242 -0.00278 -0.82969 D10 3.07710 -0.00078 0.00000 -0.00144 -0.00142 3.07568 D11 0.97261 0.00436 0.00000 0.00744 0.00747 0.98008 D12 -1.09568 -0.00211 0.00000 -0.00307 -0.00313 -1.09881 D13 -3.05392 -0.00111 0.00000 -0.00201 -0.00202 -3.05594 D14 1.11278 0.00685 0.00000 0.01127 0.01146 1.12424 D15 -0.91568 -0.00603 0.00000 -0.00986 -0.01005 -0.92572 D16 -0.89792 0.00284 0.00000 0.00402 0.00397 -0.89395 D17 1.22173 -0.00196 0.00000 -0.00274 -0.00268 1.21904 D18 -2.87857 -0.00121 0.00000 -0.00196 -0.00197 -2.88054 D19 -3.07891 0.00050 0.00000 0.00114 0.00114 -3.07777 D20 1.12022 0.00285 0.00000 0.00513 0.00518 1.12540 D21 -0.96888 -0.00162 0.00000 -0.00275 -0.00281 -0.97169 D22 3.07203 -0.00093 0.00000 -0.00113 -0.00113 3.07091 D23 1.04892 0.00320 0.00000 0.00536 0.00541 1.05434 D24 -1.07786 -0.00042 0.00000 -0.00049 -0.00054 -1.07840 D25 -1.41099 0.00447 0.00000 0.00708 0.00705 -1.40394 D26 2.79549 -0.00186 0.00000 -0.00338 -0.00338 2.79211 D27 0.66883 -0.00190 0.00000 -0.00270 -0.00267 0.66616 D28 1.57285 -0.00527 0.00000 -0.00848 -0.00849 1.56436 D29 -0.62909 0.00268 0.00000 0.00427 0.00427 -0.62482 D30 -2.67627 0.00011 0.00000 0.00055 0.00053 -2.67574 D31 -1.04364 -0.00158 0.00000 -0.00215 -0.00214 -1.04578 D32 1.04663 0.00287 0.00000 0.00588 0.00585 1.05247 D33 3.06890 0.00439 0.00000 0.00724 0.00723 3.07613 D34 1.09209 -0.00478 0.00000 -0.00804 -0.00801 1.08408 D35 -3.10083 -0.00033 0.00000 -0.00001 -0.00001 -3.10085 D36 -1.07856 0.00119 0.00000 0.00136 0.00137 -1.07720 D37 3.12221 -0.00283 0.00000 -0.00468 -0.00466 3.11755 D38 -1.07071 0.00162 0.00000 0.00335 0.00333 -1.06738 D39 0.95156 0.00314 0.00000 0.00471 0.00471 0.95627 D40 0.85659 0.00167 0.00000 0.00347 0.00344 0.86002 D41 2.95440 0.00097 0.00000 0.00154 0.00155 2.95595 D42 -1.17933 0.00005 0.00000 0.00036 0.00033 -1.17900 D43 2.95642 0.00179 0.00000 0.00366 0.00369 2.96011 D44 -1.22894 0.00109 0.00000 0.00174 0.00180 -1.22715 D45 0.92050 0.00018 0.00000 0.00056 0.00058 0.92108 D46 -1.24440 -0.00025 0.00000 -0.00023 -0.00027 -1.24467 D47 0.85342 -0.00095 0.00000 -0.00216 -0.00215 0.85126 D48 3.00286 -0.00186 0.00000 -0.00334 -0.00337 2.99949 D49 -0.55480 -0.00030 0.00000 0.00033 0.00032 -0.55448 D50 1.61446 0.00229 0.00000 0.00413 0.00412 1.61858 D51 -2.61882 -0.00245 0.00000 -0.00417 -0.00419 -2.62300 D52 -2.59866 -0.00409 0.00000 -0.00619 -0.00619 -2.60486 D53 -0.42940 -0.00151 0.00000 -0.00239 -0.00239 -0.43179 D54 1.62051 -0.00625 0.00000 -0.01069 -0.01070 1.60981 D55 1.57480 0.00352 0.00000 0.00605 0.00605 1.58085 D56 -2.53912 0.00611 0.00000 0.00985 0.00985 -2.52927 D57 -0.48921 0.00137 0.00000 0.00155 0.00154 -0.48767 D58 -1.78551 -0.00319 0.00000 -0.00485 -0.00489 -1.79040 D59 0.31407 -0.00174 0.00000 -0.00284 -0.00286 0.31121 D60 2.41876 -0.00480 0.00000 -0.00829 -0.00832 2.41043 D61 2.31911 0.00036 0.00000 0.00107 0.00107 2.32018 D62 -1.86449 0.00181 0.00000 0.00307 0.00310 -1.86140 D63 0.24019 -0.00125 0.00000 -0.00237 -0.00237 0.23783 D64 0.21069 -0.00112 0.00000 -0.00173 -0.00175 0.20894 D65 2.31027 0.00033 0.00000 0.00027 0.00028 2.31055 D66 -1.86823 -0.00274 0.00000 -0.00517 -0.00519 -1.87341 D67 -1.96131 -0.00973 0.00000 -0.01714 -0.01715 -1.97846 D68 2.22829 -0.00299 0.00000 -0.00526 -0.00527 2.22303 D69 0.11717 -0.00222 0.00000 -0.00374 -0.00375 0.11342 D70 2.16379 -0.00575 0.00000 -0.00993 -0.00994 2.15385 D71 0.07021 0.00100 0.00000 0.00195 0.00194 0.07215 D72 -2.04091 0.00176 0.00000 0.00347 0.00346 -2.03746 D73 0.09678 -0.00077 0.00000 -0.00085 -0.00086 0.09591 D74 -1.99680 0.00598 0.00000 0.01103 0.01102 -1.98578 D75 2.17526 0.00674 0.00000 0.01255 0.01254 2.18780 Item Value Threshold Converged? Maximum Force 0.193049 0.002500 NO RMS Force 0.030319 0.001667 NO Maximum Displacement 0.197534 0.010000 NO RMS Displacement 0.052084 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.514256 0.000000 3 O 1.508995 2.451769 0.000000 4 O 1.511834 2.449010 2.460295 0.000000 5 O 6.251157 4.912782 6.277649 7.030346 0.000000 6 O 4.230211 2.829049 4.921140 5.211428 3.512588 7 O 5.806177 4.521160 6.933239 6.320929 5.271654 8 O 6.940742 5.589977 7.851176 6.963751 4.795684 9 O 4.327317 2.878998 4.916463 4.779193 2.808887 10 O 1.466921 2.470862 2.423741 2.444287 7.189542 11 C 2.599091 1.373713 3.788318 3.080045 4.934879 12 C 6.458897 4.985623 6.804111 7.157184 1.425737 13 C 3.897694 2.418543 4.796327 4.498287 3.731455 14 C 5.749269 4.276906 6.313305 6.178011 2.425428 15 C 5.164663 3.787412 6.225951 5.521299 4.476325 16 C 6.230703 4.773743 7.087118 6.548937 3.813514 17 H 2.147130 2.787111 0.931325 2.747208 6.017048 18 H 2.136088 3.314996 2.844705 0.928443 7.933578 19 H 6.885060 5.582863 6.820810 7.785674 0.975051 20 H 3.847068 2.519299 4.269241 4.967502 3.199690 21 H 6.617589 5.364817 7.799333 6.993862 5.916585 22 H 7.352781 6.046027 8.389938 7.335433 5.623251 23 H 2.899512 2.040435 4.239209 3.445398 5.717171 24 H 2.925591 2.027608 4.167711 2.834520 5.438475 25 H 7.526292 6.048057 7.871804 8.159847 2.068657 26 H 6.409516 4.936041 6.823369 7.262486 2.059429 27 H 6.258041 4.873120 6.727287 6.504886 2.700018 28 H 5.158323 3.951487 6.356293 5.223623 5.329778 29 H 7.069344 5.587495 7.904387 7.506496 4.033114 6 7 8 9 10 6 O 0.000000 7 O 2.695691 0.000000 8 O 4.513695 3.456752 0.000000 9 O 2.327491 3.558595 3.214360 0.000000 10 O 4.613898 5.975088 7.738757 5.310576 0.000000 11 C 2.406695 3.322183 4.529546 2.444323 3.213314 12 C 3.064767 4.159846 3.675005 2.482523 7.280990 13 C 1.424169 2.466944 3.509573 1.426016 4.540340 14 C 2.933364 3.547386 2.440648 1.434417 6.664251 15 C 2.448529 1.427451 2.470495 2.334636 5.666902 16 C 3.195873 2.498443 1.430840 2.360591 6.936882 17 H 5.191665 7.262808 7.782674 4.814092 3.296679 18 H 6.075227 7.112629 7.803119 5.705757 2.690328 19 H 3.945207 5.764149 5.552412 3.690170 7.725849 20 H 0.977484 3.662633 5.119545 2.396493 4.351475 21 H 3.644496 0.975015 3.308580 4.223489 6.781910 22 H 4.903974 3.281077 0.975322 3.942362 8.014565 23 H 2.642970 3.079003 5.038276 3.363411 2.985044 24 H 3.347148 3.723981 4.260223 2.698518 3.692780 25 H 4.065196 4.728768 3.763551 3.406673 8.358497 26 H 2.523680 3.663324 4.097558 2.858779 7.030320 27 H 3.962118 4.486322 2.460045 2.036278 7.321378 28 H 3.336322 2.032392 2.457856 2.861374 5.668776 29 H 3.535383 2.547303 2.042843 3.231806 7.660506 11 12 13 14 15 11 C 0.000000 12 C 4.615043 0.000000 13 C 1.541447 3.165587 0.000000 14 C 3.676454 1.541741 2.322352 0.000000 15 C 2.576634 3.459939 1.543609 2.435857 0.000000 16 C 3.769527 2.592989 2.450193 1.541160 1.547285 17 H 4.103351 6.668800 4.965339 6.174775 6.407311 18 H 3.938756 8.084311 5.396365 7.100198 6.370773 19 H 5.660426 1.931219 4.436906 3.250965 5.155669 20 H 2.600461 3.174073 1.924497 3.205587 3.252540 21 H 4.091395 4.685651 3.283702 4.006052 1.936076 22 H 4.852176 4.411388 3.936241 3.266780 2.610281 23 H 1.096509 5.272377 2.143434 4.432788 2.802496 24 H 1.097176 5.071776 2.159397 3.867448 2.766757 25 H 5.599234 1.096356 4.116721 2.173445 4.111271 26 H 4.521695 1.093811 3.046589 2.191313 3.321821 27 H 4.362387 2.134190 3.209173 1.094275 3.269588 28 H 2.626245 4.377606 2.180514 3.122308 1.096709 29 H 4.592167 2.636644 3.180764 2.201488 2.195846 16 17 18 19 20 16 C 0.000000 17 H 7.094255 0.000000 18 H 7.436648 3.164739 0.000000 19 H 4.499140 6.591982 8.677087 0.000000 20 H 3.847675 4.484091 5.825140 3.599511 0.000000 21 H 2.673964 8.110578 7.758997 6.413759 4.607312 22 H 1.941985 8.402729 8.135844 6.330521 5.628437 23 H 4.239017 4.742393 4.168480 6.354211 3.017998 24 H 3.848067 4.365857 3.659290 6.263335 3.573410 25 H 2.927545 7.697381 9.087902 2.308596 4.246623 26 H 2.788387 6.826888 8.178155 2.226046 2.765478 27 H 2.183816 6.451946 7.406261 3.577949 4.117053 28 H 2.166157 6.538905 6.010597 6.088681 4.063346 29 H 1.096231 7.950813 8.395075 4.523302 4.258630 21 22 23 24 25 21 H 0.000000 22 H 2.872836 0.000000 23 H 3.832742 5.173957 0.000000 24 H 4.304058 4.554602 1.773396 0.000000 25 H 5.078832 4.471425 6.232411 5.968671 0.000000 26 H 4.262798 4.661457 4.982832 5.156814 1.767531 27 H 4.826244 3.419443 5.225674 4.338394 2.414729 28 H 2.212505 2.409399 2.801382 2.400951 4.979869 29 H 2.560704 2.267900 4.912886 4.803798 2.692296 26 27 28 29 26 H 0.000000 27 H 3.056916 0.000000 28 H 4.371100 3.712764 0.000000 29 H 2.595637 2.860020 2.937365 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.201636 0.059876 -0.082442 2 8 0 1.697109 0.157650 0.058306 3 8 0 3.764038 1.457925 -0.161382 4 8 0 3.505259 -0.668098 -1.372213 5 8 0 -2.319428 2.986382 0.091876 6 8 0 -0.677323 0.267889 1.592397 7 8 0 -1.967266 -2.094900 1.450880 8 8 0 -3.419893 -1.364105 -1.599521 9 8 0 -1.049598 0.602957 -0.680564 10 8 0 3.814124 -0.639445 1.052311 11 6 0 0.773260 -0.858787 0.037217 12 6 0 -3.018118 1.760058 0.293585 13 6 0 -0.655144 -0.346385 0.307706 14 6 0 -2.481173 0.693200 -0.681335 15 6 0 -1.729440 -1.449573 0.200037 16 6 0 -2.969709 -0.739823 -0.393325 17 1 0 3.544236 2.031003 -0.861836 18 1 0 4.371726 -0.942285 -1.562117 19 1 0 -2.645470 3.590290 0.784491 20 1 0 -0.155729 1.088138 1.489407 21 1 0 -2.609102 -2.805250 1.266210 22 1 0 -3.650698 -2.280764 -1.359276 23 1 0 1.003205 -1.611914 0.800275 24 1 0 0.789162 -1.354845 -0.941287 25 1 0 -4.089384 1.915962 0.120147 26 1 0 -2.893368 1.447514 1.334343 27 1 0 -2.772167 1.007475 -1.688307 28 1 0 -1.401634 -2.230707 -0.496486 29 1 0 -3.809559 -0.754939 0.311051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8029445 0.2497755 0.2237904 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1445.5111334109 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.79597493 A.U. after 12 cycles Convg = 0.5285D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.091093177 RMS 0.014195734 Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00283 0.00933 0.01275 Eigenvalues --- 0.01307 0.01339 0.01384 0.02480 0.03140 Eigenvalues --- 0.03569 0.04357 0.04655 0.05018 0.05025 Eigenvalues --- 0.05107 0.05285 0.05492 0.05527 0.05573 Eigenvalues --- 0.05673 0.05801 0.05989 0.06043 0.06304 Eigenvalues --- 0.06432 0.07486 0.10030 0.10985 0.11412 Eigenvalues --- 0.11725 0.13116 0.13721 0.13763 0.14031 Eigenvalues --- 0.14994 0.15152 0.15351 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.16500 Eigenvalues --- 0.18957 0.19279 0.22011 0.22036 0.22363 Eigenvalues --- 0.22479 0.25004 0.25376 0.26889 0.27490 Eigenvalues --- 0.27555 0.27841 0.34136 0.34249 0.34298 Eigenvalues --- 0.34348 0.34403 0.34605 0.34758 0.37950 Eigenvalues --- 0.38169 0.40756 0.41127 0.41472 0.41980 Eigenvalues --- 0.50911 0.51121 0.51287 0.51317 0.56654 Eigenvalues --- 0.76857 0.78506 0.81741 0.94568 0.99946 Eigenvalues --- 1.007001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90273 -0.90273 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.08110039 RMS(Int)= 0.00282470 Iteration 2 RMS(Cart)= 0.00437528 RMS(Int)= 0.00046920 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00046915 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046915 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86153 0.07115 0.03987 0.00282 0.04269 2.90422 R2 2.85159 0.08767 0.04927 -0.00088 0.04840 2.89998 R3 2.85695 0.09109 0.04935 0.00236 0.05171 2.90866 R4 2.77208 0.02219 0.01811 -0.00823 0.00988 2.78196 R5 2.59594 0.03484 0.02383 0.00596 0.02979 2.62573 R6 1.75995 0.04295 0.03669 -0.01331 0.02338 1.78333 R7 1.75450 0.04164 0.03451 -0.01122 0.02329 1.77780 R8 2.69425 0.00122 0.00178 -0.00140 0.00037 2.69463 R9 1.84258 -0.00594 -0.00453 -0.00072 -0.00524 1.83734 R10 2.69129 -0.00771 -0.00525 -0.00391 -0.00916 2.68213 R11 1.84718 -0.00452 -0.00357 -0.00032 -0.00389 1.84329 R12 2.69749 -0.00104 0.00057 -0.00319 -0.00263 2.69486 R13 1.84251 -0.00526 -0.00381 -0.00099 -0.00480 1.83771 R14 2.70390 0.00079 0.00127 -0.00115 0.00012 2.70401 R15 1.84309 -0.00498 -0.00371 -0.00076 -0.00446 1.83863 R16 2.69478 -0.00609 -0.00445 -0.00537 -0.00972 2.68506 R17 2.71066 0.00030 -0.00048 0.00133 0.00084 2.71150 R18 2.91291 -0.00920 -0.00696 -0.00789 -0.01485 2.89806 R19 2.07210 -0.00007 0.00041 -0.00112 -0.00071 2.07139 R20 2.07336 0.00082 0.00158 -0.00182 -0.00024 2.07313 R21 2.91347 -0.00858 -0.00746 -0.00479 -0.01225 2.90122 R22 2.07181 0.00414 0.00325 0.00196 0.00521 2.07702 R23 2.06700 0.00268 0.00236 0.00065 0.00301 2.07002 R24 2.91700 -0.00383 -0.00380 -0.00154 -0.00531 2.91169 R25 2.91237 -0.00551 -0.00463 -0.00113 -0.00582 2.90655 R26 2.06788 0.00005 0.00016 -0.00024 -0.00009 2.06779 R27 2.92395 0.00199 0.00126 0.00498 0.00619 2.93013 R28 2.07248 0.00225 0.00158 0.00152 0.00310 2.07558 R29 2.07158 0.00244 0.00190 0.00121 0.00311 2.07469 A1 1.89162 -0.01720 -0.01394 -0.03445 -0.05046 1.84116 A2 1.88591 -0.02224 -0.01808 -0.03789 -0.05787 1.82804 A3 1.95382 0.01608 0.01130 0.03595 0.04809 2.00192 A4 1.90354 -0.00077 0.00055 -0.01846 -0.02099 1.88255 A5 1.90343 0.00879 0.00868 0.01961 0.02847 1.93190 A6 1.92467 0.01429 0.01163 0.03243 0.04435 1.96902 A7 2.23826 -0.00552 0.00225 -0.02408 -0.02183 2.21643 A8 2.11938 -0.00185 0.00645 -0.03469 -0.02823 2.09115 A9 2.09916 -0.01097 -0.00226 -0.04580 -0.04806 2.05110 A10 1.84250 0.00418 0.00292 0.00931 0.01223 1.85472 A11 1.83235 -0.00159 -0.00186 -0.00059 -0.00246 1.82990 A12 1.84738 0.00526 0.00444 0.00872 0.01316 1.86055 A13 1.85133 0.00530 0.00413 0.01013 0.01426 1.86559 A14 1.89475 -0.00273 -0.00262 0.00283 0.00005 1.89480 A15 1.95470 -0.01249 -0.00830 -0.02317 -0.03155 1.92315 A16 1.93531 0.00232 0.00206 -0.01004 -0.00817 1.92714 A17 1.91610 0.00430 0.00418 0.00034 0.00467 1.92077 A18 1.87604 0.00247 0.00066 0.00561 0.00593 1.88198 A19 1.89676 0.00384 0.00152 0.01516 0.01663 1.91339 A20 1.88289 -0.00006 0.00011 0.01400 0.01392 1.89681 A21 1.91247 -0.00831 -0.00757 -0.00639 -0.01396 1.89850 A22 1.91150 0.00618 0.00560 0.00864 0.01394 1.92544 A23 1.90128 0.00678 0.00610 0.01612 0.02210 1.92338 A24 1.91630 -0.00383 -0.00320 -0.01548 -0.01871 1.89759 A25 1.94361 -0.00196 -0.00180 -0.00646 -0.00821 1.93539 A26 1.87821 0.00158 0.00140 0.00425 0.00530 1.88351 A27 1.91103 0.00378 0.00292 0.01798 0.02106 1.93209 A28 1.89241 0.00574 0.00456 0.01221 0.01677 1.90919 A29 1.93943 -0.00722 -0.00577 -0.01191 -0.01764 1.92179 A30 1.93480 -0.00724 -0.00578 -0.01467 -0.02053 1.91426 A31 1.80795 0.00375 0.00309 0.00148 0.00446 1.81241 A32 1.97699 0.00093 0.00073 -0.00513 -0.00439 1.97259 A33 1.97227 -0.00065 -0.00093 -0.00071 -0.00165 1.97062 A34 1.83150 0.00305 0.00285 0.00331 0.00598 1.83748 A35 1.85872 -0.00043 -0.00038 -0.00095 -0.00128 1.85744 A36 1.99858 -0.00618 -0.00500 -0.01328 -0.01823 1.98035 A37 1.86560 0.00412 0.00342 0.01302 0.01640 1.88199 A38 1.93341 0.00032 0.00022 -0.00109 -0.00075 1.93266 A39 1.95835 -0.00383 -0.00311 -0.01454 -0.01741 1.94094 A40 1.99310 0.00448 0.00339 0.00781 0.01106 2.00416 A41 1.85910 0.00471 0.00392 0.03334 0.03716 1.89626 A42 1.83049 -0.00176 -0.00128 -0.00521 -0.00671 1.82378 A43 1.92337 -0.00197 -0.00182 -0.01505 -0.01693 1.90644 A44 1.89943 -0.00194 -0.00132 -0.00834 -0.00999 1.88944 A45 1.92611 -0.00526 -0.00451 -0.01794 -0.02223 1.90388 A46 1.95556 0.00347 0.00326 0.00479 0.00800 1.96356 A47 1.86983 0.00371 0.00301 0.02468 0.02766 1.89749 A48 1.81738 -0.00134 -0.00133 0.00244 0.00085 1.81823 A49 1.95601 0.00086 0.00081 -0.00399 -0.00314 1.95287 A50 1.94054 -0.00164 -0.00139 -0.01147 -0.01286 1.92769 D1 3.02390 -0.00993 -0.00827 -0.02589 -0.03200 2.99191 D2 0.96342 0.01263 0.01042 0.03569 0.04396 1.00738 D3 -1.15926 -0.00038 0.00058 -0.00197 -0.00140 -1.16066 D4 -1.09796 0.01769 0.01394 0.04268 0.05557 -1.04238 D5 0.95127 -0.01896 -0.01608 -0.03213 -0.04741 0.90387 D6 3.05411 0.00330 0.00324 0.00809 0.01157 3.06568 D7 -2.97029 -0.01422 -0.01092 -0.02758 -0.03721 -3.00750 D8 1.26006 0.01916 0.01654 0.04484 0.06050 1.32056 D9 -0.82969 0.00015 -0.00105 0.01251 0.01105 -0.81864 D10 3.07568 -0.00075 -0.00054 -0.00317 -0.00358 3.07211 D11 0.98008 0.00294 0.00283 0.01224 0.01491 0.99498 D12 -1.09881 -0.00118 -0.00118 0.00094 -0.00020 -1.09902 D13 -3.05594 -0.00105 -0.00076 -0.01104 -0.01182 -3.06776 D14 1.12424 0.00498 0.00434 0.00659 0.01124 1.13548 D15 -0.92572 -0.00437 -0.00380 -0.01278 -0.01688 -0.94261 D16 -0.89395 0.00160 0.00150 -0.01388 -0.01263 -0.90659 D17 1.21904 -0.00142 -0.00102 -0.01346 -0.01426 1.20478 D18 -2.88054 -0.00109 -0.00074 -0.01943 -0.02012 -2.90066 D19 -3.07777 0.00045 0.00043 0.01464 0.01512 -3.06265 D20 1.12540 0.00238 0.00196 0.02665 0.02895 1.15436 D21 -0.97169 -0.00116 -0.00106 0.00930 0.00786 -0.96383 D22 3.07091 -0.00046 -0.00043 0.01576 0.01532 3.08622 D23 1.05434 0.00240 0.00205 0.02108 0.02340 1.07773 D24 -1.07840 -0.00020 -0.00020 0.01577 0.01531 -1.06309 D25 -1.40394 0.00333 0.00267 0.00693 0.00949 -1.39445 D26 2.79211 -0.00168 -0.00128 -0.01053 -0.01173 2.78038 D27 0.66616 -0.00126 -0.00101 0.00232 0.00137 0.66754 D28 1.56436 -0.00399 -0.00322 0.00765 0.00444 1.56879 D29 -0.62482 0.00201 0.00162 0.02241 0.02410 -0.60072 D30 -2.67574 0.00040 0.00020 0.02251 0.02271 -2.65304 D31 -1.04578 -0.00127 -0.00081 0.07790 0.07705 -0.96873 D32 1.05247 0.00264 0.00221 0.09886 0.10095 1.15342 D33 3.07613 0.00314 0.00274 0.08774 0.09044 -3.11661 D34 1.08408 -0.00450 -0.00303 0.05470 0.05166 1.13574 D35 -3.10085 -0.00060 -0.00001 0.07565 0.07556 -3.02529 D36 -1.07720 -0.00010 0.00052 0.06453 0.06505 -1.01214 D37 3.11755 -0.00125 -0.00177 0.08207 0.08043 -3.08521 D38 -1.06738 0.00266 0.00126 0.10303 0.10433 -0.96305 D39 0.95627 0.00316 0.00178 0.09191 0.09383 1.05010 D40 0.86002 0.00179 0.00130 0.06484 0.06613 0.92616 D41 2.95595 0.00070 0.00059 0.05869 0.05922 3.01518 D42 -1.17900 0.00009 0.00013 0.05820 0.05822 -1.12078 D43 2.96011 0.00183 0.00140 0.06185 0.06332 3.02343 D44 -1.22715 0.00073 0.00068 0.05569 0.05641 -1.17073 D45 0.92108 0.00012 0.00022 0.05520 0.05541 0.97650 D46 -1.24467 0.00009 -0.00010 0.05305 0.05301 -1.19166 D47 0.85126 -0.00101 -0.00082 0.04690 0.04610 0.89736 D48 2.99949 -0.00162 -0.00128 0.04641 0.04510 3.04459 D49 -0.55448 0.00009 0.00012 -0.00546 -0.00539 -0.55987 D50 1.61858 0.00214 0.00156 -0.00810 -0.00655 1.61203 D51 -2.62300 -0.00206 -0.00159 -0.02802 -0.02966 -2.65266 D52 -2.60486 -0.00303 -0.00234 -0.02171 -0.02411 -2.62897 D53 -0.43179 -0.00098 -0.00091 -0.02435 -0.02527 -0.45706 D54 1.60981 -0.00518 -0.00405 -0.04427 -0.04838 1.56143 D55 1.58085 0.00285 0.00229 -0.00218 0.00015 1.58100 D56 -2.52927 0.00490 0.00373 -0.00482 -0.00101 -2.53028 D57 -0.48767 0.00070 0.00059 -0.02474 -0.02412 -0.51179 D58 -1.79040 -0.00214 -0.00185 -0.03433 -0.03623 -1.82664 D59 0.31121 -0.00150 -0.00108 -0.03640 -0.03753 0.27368 D60 2.41043 -0.00384 -0.00315 -0.05078 -0.05405 2.35639 D61 2.32018 0.00037 0.00040 -0.02742 -0.02699 2.29318 D62 -1.86140 0.00101 0.00117 -0.02949 -0.02828 -1.88968 D63 0.23783 -0.00133 -0.00090 -0.04387 -0.04480 0.19302 D64 0.20894 -0.00085 -0.00066 -0.03416 -0.03485 0.17408 D65 2.31055 -0.00021 0.00010 -0.03623 -0.03615 2.27440 D66 -1.87341 -0.00255 -0.00196 -0.05061 -0.05267 -1.92608 D67 -1.97846 -0.00785 -0.00649 0.00116 -0.00535 -1.98381 D68 2.22303 -0.00254 -0.00199 0.01866 0.01663 2.23965 D69 0.11342 -0.00190 -0.00142 0.02798 0.02651 0.13993 D70 2.15385 -0.00454 -0.00376 0.01834 0.01457 2.16841 D71 0.07215 0.00077 0.00074 0.03584 0.03654 0.10869 D72 -2.03746 0.00142 0.00131 0.04516 0.04642 -1.99103 D73 0.09591 -0.00039 -0.00033 0.04256 0.04218 0.13809 D74 -1.98578 0.00493 0.00417 0.06007 0.06416 -1.92163 D75 2.18780 0.00557 0.00475 0.06938 0.07404 2.26183 Item Value Threshold Converged? Maximum Force 0.091093 0.002500 NO RMS Force 0.014196 0.001667 NO Maximum Displacement 0.303995 0.010000 NO RMS Displacement 0.082458 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.536845 0.000000 3 O 1.534605 2.444731 0.000000 4 O 1.539198 2.436120 2.484582 0.000000 5 O 6.284448 4.926412 6.249559 6.909751 0.000000 6 O 4.200384 2.772578 4.838010 5.150626 3.604178 7 O 5.755468 4.458082 6.849913 6.292923 5.318667 8 O 7.004009 5.629317 7.897930 6.971304 4.735947 9 O 4.341725 2.878229 4.905558 4.676320 2.818083 10 O 1.472149 2.533780 2.473578 2.508726 7.324515 11 C 2.619601 1.389478 3.795820 3.053736 4.955552 12 C 6.445112 4.949674 6.732727 7.037158 1.425935 13 C 3.897303 2.398611 4.763368 4.444407 3.765665 14 C 5.761075 4.269526 6.292059 6.082225 2.408232 15 C 5.168445 3.775048 6.205062 5.501507 4.497941 16 C 6.248084 4.769864 7.073570 6.512510 3.793044 17 H 2.164630 2.733084 0.943698 2.731806 5.880406 18 H 2.142964 3.309921 2.863907 0.940769 7.819949 19 H 6.895718 5.575158 6.750261 7.652080 0.972276 20 H 3.804415 2.448315 4.164504 4.876237 3.308610 21 H 6.574772 5.313995 7.731172 6.982299 5.968308 22 H 7.436711 6.104838 8.456324 7.389596 5.578096 23 H 2.908675 2.048117 4.252803 3.449865 5.779327 24 H 2.942272 2.044374 4.168903 2.787108 5.392173 25 H 7.516152 6.012667 7.817300 8.043510 2.080818 26 H 6.333471 4.838073 6.671521 7.115456 2.076530 27 H 6.281559 4.879653 6.735440 6.391881 2.666426 28 H 5.172428 3.951518 6.358112 5.218884 5.311868 29 H 7.044368 5.539329 7.833920 7.450226 3.997831 6 7 8 9 10 6 O 0.000000 7 O 2.648875 0.000000 8 O 4.495424 3.474214 0.000000 9 O 2.336469 3.551273 3.221103 0.000000 10 O 4.672493 5.957566 7.809712 5.373463 0.000000 11 C 2.410711 3.294633 4.533278 2.416274 3.281075 12 C 3.077788 4.178169 3.630458 2.476049 7.346487 13 C 1.419321 2.448970 3.515929 1.420874 4.595708 14 C 2.939523 3.559995 2.419160 1.434864 6.725976 15 C 2.427424 1.426061 2.479938 2.332509 5.700241 16 C 3.168019 2.508974 1.430901 2.363839 6.985005 17 H 5.037652 7.130585 7.778334 4.731004 3.344559 18 H 6.033481 7.105308 7.822239 5.613408 2.732426 19 H 4.038609 5.828783 5.499354 3.693501 7.855721 20 H 0.975426 3.614670 5.113031 2.413703 4.410475 21 H 3.599303 0.972475 3.351706 4.230828 6.751587 22 H 4.899755 3.323115 0.972960 3.960845 8.101903 23 H 2.679756 3.032014 5.006264 3.341218 3.049358 24 H 3.354863 3.772680 4.301540 2.635550 3.742879 25 H 4.051052 4.703035 3.669521 3.398348 8.414362 26 H 2.494325 3.684961 4.070979 2.822251 7.047277 27 H 3.971344 4.489663 2.424437 2.035680 7.380899 28 H 3.317704 2.059535 2.463525 2.825062 5.696769 29 H 3.463711 2.551939 2.064241 3.218125 7.673160 11 12 13 14 15 11 C 0.000000 12 C 4.595335 0.000000 13 C 1.533589 3.159251 0.000000 14 C 3.652669 1.535258 2.318588 0.000000 15 C 2.564005 3.459412 1.540799 2.436827 0.000000 16 C 3.756346 2.569688 2.444231 1.538081 1.550559 17 H 4.055358 6.508468 4.866987 6.079787 6.332091 18 H 3.925547 7.975985 5.358237 7.014374 6.366892 19 H 5.682582 1.937873 4.471092 3.239873 5.187389 20 H 2.598181 3.190949 1.917120 3.220309 3.235374 21 H 4.064641 4.718688 3.273282 4.036838 1.942116 22 H 4.882842 4.376068 3.962841 3.254937 2.641735 23 H 1.096132 5.277231 2.140748 4.411551 2.764203 24 H 1.097051 5.027018 2.164661 3.824751 2.809656 25 H 5.562030 1.099111 4.088456 2.156017 4.070122 26 H 4.476934 1.095406 3.012169 2.180883 3.318268 27 H 4.324964 2.140826 3.199622 1.094229 3.257605 28 H 2.603234 4.351350 2.166854 3.088683 1.098351 29 H 4.559902 2.598523 3.149132 2.197777 2.190667 16 17 18 19 20 16 C 0.000000 17 H 7.020020 0.000000 18 H 7.414412 3.160530 0.000000 19 H 4.486641 6.404866 8.550805 0.000000 20 H 3.828953 4.302714 5.750558 3.698618 0.000000 21 H 2.708130 8.000741 7.767083 6.484017 4.563498 22 H 1.950157 8.420160 8.205067 6.293420 5.633543 23 H 4.207092 4.708524 4.186875 6.430436 3.053274 24 H 3.867607 4.311039 3.623061 6.221713 3.554668 25 H 2.860570 7.563339 8.982478 2.334184 4.252609 26 H 2.771268 6.585490 8.046902 2.261046 2.719063 27 H 2.180518 6.393866 7.297039 3.552927 4.142871 28 H 2.162795 6.492527 6.020340 6.084974 4.042165 29 H 1.097877 7.818032 8.356554 4.495687 4.193268 21 22 23 24 25 21 H 0.000000 22 H 2.938451 0.000000 23 H 3.766489 5.164622 0.000000 24 H 4.364259 4.642690 1.781935 0.000000 25 H 5.065563 4.372407 6.206062 5.912423 0.000000 26 H 4.302818 4.650446 4.975858 5.106400 1.774470 27 H 4.849657 3.385968 5.182003 4.263368 2.428308 28 H 2.251363 2.457498 2.742124 2.443652 4.916164 29 H 2.605147 2.296657 4.869015 4.820085 2.607253 26 27 28 29 26 H 0.000000 27 H 3.060421 0.000000 28 H 4.354064 3.653107 0.000000 29 H 2.562221 2.874302 2.950279 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.214693 0.043394 0.060850 2 8 0 -1.689332 0.147274 -0.095273 3 8 0 -3.732439 1.486623 -0.002721 4 8 0 -3.427311 -0.471683 1.495640 5 8 0 2.331911 2.993145 -0.107793 6 8 0 0.645012 0.174549 -1.591028 7 8 0 1.902946 -2.148626 -1.398682 8 8 0 3.496397 -1.281997 1.564430 9 8 0 1.046871 0.608542 0.669336 10 8 0 -3.881073 -0.793269 -0.950661 11 6 0 -0.761274 -0.874780 0.062090 12 6 0 2.985405 1.751757 -0.363120 13 6 0 0.645655 -0.369456 -0.280100 14 6 0 2.477925 0.709879 0.643842 15 6 0 1.724301 -1.463250 -0.160944 16 6 0 2.980132 -0.715175 0.356265 17 1 0 -3.436119 2.119747 0.631246 18 1 0 -4.302544 -0.707231 1.747693 19 1 0 2.626721 3.604397 -0.804054 20 1 0 0.112422 0.988937 -1.523394 21 1 0 2.538713 -2.864991 -1.230370 22 1 0 3.756836 -2.196629 1.358831 23 1 0 -0.991865 -1.707803 -0.612007 24 1 0 -0.779298 -1.243454 1.095180 25 1 0 4.072287 1.860372 -0.240911 26 1 0 2.792671 1.427304 -1.391468 27 1 0 2.782998 1.033753 1.643529 28 1 0 1.418582 -2.191165 0.602634 29 1 0 3.772268 -0.724432 -0.403846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8044237 0.2503135 0.2238220 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1443.7715733308 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.82050515 A.U. after 15 cycles Convg = 0.4728D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064490057 RMS 0.009569330 Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00237 0.00279 0.00928 0.01266 Eigenvalues --- 0.01305 0.01337 0.01384 0.02480 0.03160 Eigenvalues --- 0.03639 0.04409 0.04716 0.05135 0.05186 Eigenvalues --- 0.05238 0.05285 0.05462 0.05524 0.05630 Eigenvalues --- 0.05816 0.05829 0.05982 0.06056 0.06342 Eigenvalues --- 0.06366 0.07439 0.10043 0.10839 0.11235 Eigenvalues --- 0.11589 0.13015 0.13683 0.13902 0.14090 Eigenvalues --- 0.14669 0.14958 0.15145 0.15906 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16386 0.16629 Eigenvalues --- 0.18883 0.19432 0.21827 0.22032 0.22189 Eigenvalues --- 0.22372 0.24805 0.25361 0.26915 0.27491 Eigenvalues --- 0.27602 0.28109 0.34137 0.34244 0.34297 Eigenvalues --- 0.34348 0.34407 0.34601 0.34766 0.37969 Eigenvalues --- 0.38170 0.40587 0.41136 0.41434 0.41986 Eigenvalues --- 0.50921 0.51132 0.51298 0.51336 0.53896 Eigenvalues --- 0.68903 0.77012 0.81658 0.94421 0.99941 Eigenvalues --- 1.019241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.685 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.72702 -1.72702 Cosine: 0.685 > 0.500 Length: 1.457 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.08344809 RMS(Int)= 0.00229559 Iteration 2 RMS(Cart)= 0.00351127 RMS(Int)= 0.00063033 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00063032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90422 0.05017 0.03620 0.01586 0.05205 2.95627 R2 2.89998 0.05962 0.04104 0.01520 0.05624 2.95622 R3 2.90866 0.06449 0.04385 0.01950 0.06334 2.97201 R4 2.78196 0.00854 0.00838 -0.00521 0.00317 2.78512 R5 2.62573 0.02594 0.02526 0.01455 0.03982 2.66555 R6 1.78333 0.02760 0.01983 0.00549 0.02532 1.80865 R7 1.77780 0.02858 0.01975 0.00858 0.02833 1.80613 R8 2.69463 -0.00064 0.00032 -0.00445 -0.00414 2.69049 R9 1.83734 -0.00325 -0.00445 0.00039 -0.00406 1.83328 R10 2.68213 -0.00614 -0.00777 -0.00572 -0.01349 2.66864 R11 1.84329 -0.00241 -0.00330 0.00048 -0.00282 1.84047 R12 2.69486 -0.00357 -0.00223 -0.00986 -0.01208 2.68278 R13 1.83771 -0.00276 -0.00407 0.00062 -0.00345 1.83426 R14 2.70401 -0.00080 0.00010 -0.00423 -0.00413 2.69988 R15 1.83863 -0.00260 -0.00378 0.00064 -0.00314 1.83548 R16 2.68506 -0.00379 -0.00824 -0.00095 -0.00873 2.67633 R17 2.71150 0.00136 0.00072 0.00592 0.00667 2.71817 R18 2.89806 -0.00458 -0.01259 0.00363 -0.00896 2.88910 R19 2.07139 0.00012 -0.00060 0.00049 -0.00012 2.07127 R20 2.07313 -0.00025 -0.00020 -0.00305 -0.00325 2.06988 R21 2.90122 -0.00484 -0.01039 0.00093 -0.00946 2.89176 R22 2.07702 0.00264 0.00441 0.00093 0.00535 2.08237 R23 2.07002 0.00134 0.00256 -0.00089 0.00167 2.07168 R24 2.91169 -0.00057 -0.00450 0.00613 0.00183 2.91352 R25 2.90655 -0.00175 -0.00493 0.00845 0.00313 2.90968 R26 2.06779 -0.00029 -0.00007 -0.00128 -0.00136 2.06644 R27 2.93013 0.00125 0.00525 -0.00117 0.00381 2.93394 R28 2.07558 0.00148 0.00263 0.00072 0.00335 2.07893 R29 2.07469 0.00137 0.00264 -0.00016 0.00248 2.07716 A1 1.84116 -0.01058 -0.04278 0.00315 -0.04203 1.79913 A2 1.82804 -0.01325 -0.04907 0.00324 -0.04808 1.77996 A3 2.00192 0.00999 0.04078 0.00256 0.04420 2.04612 A4 1.88255 -0.00064 -0.01780 0.00499 -0.01629 1.86626 A5 1.93190 0.00501 0.02414 -0.00253 0.02194 1.95384 A6 1.96902 0.00719 0.03761 -0.01013 0.02789 1.99690 A7 2.21643 -0.00592 -0.01851 -0.01693 -0.03544 2.18099 A8 2.09115 -0.00422 -0.02394 -0.03106 -0.05500 2.03614 A9 2.05110 -0.00768 -0.04076 -0.01436 -0.05512 1.99598 A10 1.85472 0.00281 0.01037 0.00328 0.01365 1.86837 A11 1.82990 -0.00030 -0.00208 0.00565 0.00357 1.83346 A12 1.86055 0.00339 0.01116 0.00244 0.01360 1.87414 A13 1.86559 0.00346 0.01209 0.00307 0.01516 1.88075 A14 1.89480 -0.00122 0.00004 0.00581 0.00468 1.89947 A15 1.92315 -0.00685 -0.02675 0.00141 -0.02547 1.89769 A16 1.92714 0.00146 -0.00693 0.00779 0.00082 1.92796 A17 1.92077 0.00213 0.00396 -0.01140 -0.00739 1.91338 A18 1.88198 0.00157 0.00503 0.00752 0.01219 1.89417 A19 1.91339 0.00162 0.01410 -0.00851 0.00530 1.91869 A20 1.89681 0.00015 0.01181 0.00350 0.01502 1.91183 A21 1.89850 -0.00399 -0.01184 0.00580 -0.00604 1.89247 A22 1.92544 0.00313 0.01182 -0.00211 0.00942 1.93485 A23 1.92338 0.00361 0.01874 -0.00393 0.01470 1.93808 A24 1.89759 -0.00218 -0.01586 0.00306 -0.01287 1.88472 A25 1.93539 -0.00153 -0.00696 -0.00323 -0.01017 1.92522 A26 1.88351 0.00096 0.00449 0.00039 0.00445 1.88796 A27 1.93209 0.00217 0.01786 -0.00292 0.01520 1.94729 A28 1.90919 0.00280 0.01422 -0.00552 0.00861 1.91780 A29 1.92179 -0.00383 -0.01495 0.00480 -0.01008 1.91171 A30 1.91426 -0.00404 -0.01741 0.00258 -0.01478 1.89949 A31 1.81241 0.00205 0.00378 -0.00251 0.00079 1.81320 A32 1.97259 0.00079 -0.00373 0.00372 0.00019 1.97278 A33 1.97062 -0.00024 -0.00140 0.00411 0.00309 1.97371 A34 1.83748 0.00142 0.00507 0.00492 0.00896 1.84645 A35 1.85744 -0.00007 -0.00109 -0.00060 -0.00142 1.85602 A36 1.98035 -0.00308 -0.01546 0.00316 -0.01197 1.96838 A37 1.88199 0.00204 0.01390 -0.00684 0.00675 1.88874 A38 1.93266 0.00004 -0.00064 -0.00487 -0.00518 1.92747 A39 1.94094 -0.00184 -0.01476 0.00885 -0.00512 1.93583 A40 2.00416 0.00260 0.00938 0.00459 0.01418 2.01834 A41 1.89626 0.00245 0.03151 -0.00768 0.02359 1.91985 A42 1.82378 -0.00088 -0.00569 -0.00114 -0.00815 1.81563 A43 1.90644 -0.00119 -0.01436 0.00196 -0.01247 1.89397 A44 1.88944 -0.00145 -0.00847 -0.00658 -0.01531 1.87413 A45 1.90388 -0.00268 -0.01885 0.00577 -0.01227 1.89161 A46 1.96356 0.00180 0.00678 -0.00040 0.00674 1.97030 A47 1.89749 0.00194 0.02345 -0.00598 0.01716 1.91465 A48 1.81823 -0.00076 0.00072 0.00125 0.00027 1.81850 A49 1.95287 0.00053 -0.00266 0.00265 0.00030 1.95317 A50 1.92769 -0.00098 -0.01090 -0.00271 -0.01318 1.91451 D1 2.99191 -0.00466 -0.02713 0.00284 -0.02165 2.97026 D2 1.00738 0.00591 0.03727 -0.00539 0.02925 1.03663 D3 -1.16066 0.00022 -0.00118 0.00347 0.00227 -1.15839 D4 -1.04238 0.01013 0.04712 0.00528 0.05101 -0.99137 D5 0.90387 -0.00997 -0.04020 0.01252 -0.02649 0.87737 D6 3.06568 0.00179 0.00981 0.00162 0.01163 3.07731 D7 -3.00750 -0.00698 -0.03155 0.01800 -0.01192 -3.01943 D8 1.32056 0.01124 0.05130 0.01090 0.06091 1.38147 D9 -0.81864 0.00066 0.00937 0.01718 0.02621 -0.79242 D10 3.07211 0.00004 -0.00303 0.00928 0.00628 3.07838 D11 0.99498 0.00149 0.01264 -0.00580 0.00663 1.00162 D12 -1.09902 -0.00099 -0.00017 -0.00780 -0.00780 -1.10681 D13 -3.06776 -0.00049 -0.01002 -0.00295 -0.01298 -3.08074 D14 1.13548 0.00274 0.00954 -0.00898 0.00087 1.13635 D15 -0.94261 -0.00268 -0.01432 -0.00567 -0.02029 -0.96290 D16 -0.90659 0.00027 -0.01071 -0.07007 -0.08124 -0.98783 D17 1.20478 -0.00155 -0.01209 -0.07231 -0.08420 1.12059 D18 -2.90066 -0.00123 -0.01706 -0.06813 -0.08495 -2.98561 D19 -3.06265 0.00068 0.01282 0.02618 0.03870 -3.02395 D20 1.15436 0.00138 0.02455 0.01798 0.04333 1.19769 D21 -0.96383 -0.00034 0.00666 0.02912 0.03529 -0.92854 D22 3.08622 -0.00004 0.01299 0.02087 0.03329 3.11951 D23 1.07773 0.00150 0.01984 0.01601 0.03672 1.11445 D24 -1.06309 0.00016 0.01298 0.02396 0.03664 -1.02645 D25 -1.39445 0.00147 0.00804 -0.00575 0.00210 -1.39235 D26 2.78038 -0.00078 -0.00995 0.00132 -0.00862 2.77176 D27 0.66754 -0.00083 0.00116 -0.00294 -0.00194 0.66560 D28 1.56879 -0.00184 0.00376 0.04734 0.05130 1.62009 D29 -0.60072 0.00117 0.02043 0.03741 0.05808 -0.54264 D30 -2.65304 0.00048 0.01925 0.04090 0.06039 -2.59265 D31 -0.96873 -0.00118 0.06533 -0.13857 -0.07324 -1.04198 D32 1.15342 0.00072 0.08560 -0.14405 -0.05842 1.09501 D33 -3.11661 0.00115 0.07669 -0.14329 -0.06669 3.09988 D34 1.13574 -0.00248 0.04380 -0.12360 -0.07988 1.05586 D35 -3.02529 -0.00057 0.06407 -0.12908 -0.06505 -3.09035 D36 -1.01214 -0.00015 0.05516 -0.12832 -0.07333 -1.08547 D37 -3.08521 -0.00049 0.06820 -0.11980 -0.05147 -3.13667 D38 -0.96305 0.00141 0.08847 -0.12529 -0.03664 -0.99969 D39 1.05010 0.00184 0.07956 -0.12452 -0.04491 1.00518 D40 0.92616 0.00104 0.05608 0.02594 0.08236 1.00852 D41 3.01518 0.00047 0.05022 0.03777 0.08761 3.10278 D42 -1.12078 -0.00005 0.04937 0.02868 0.07793 -1.04285 D43 3.02343 0.00119 0.05370 0.02860 0.08271 3.10614 D44 -1.17073 0.00062 0.04784 0.04044 0.08795 -1.08278 D45 0.97650 0.00011 0.04699 0.03134 0.07828 1.05477 D46 -1.19166 0.00012 0.04495 0.02906 0.07444 -1.11722 D47 0.89736 -0.00045 0.03909 0.04089 0.07969 0.97705 D48 3.04459 -0.00096 0.03824 0.03180 0.07001 3.11460 D49 -0.55987 -0.00013 -0.00457 -0.04514 -0.04976 -0.60964 D50 1.61203 0.00141 -0.00556 -0.03515 -0.04071 1.57132 D51 -2.65266 -0.00125 -0.02515 -0.04242 -0.06774 -2.72040 D52 -2.62897 -0.00196 -0.02044 -0.04265 -0.06308 -2.69205 D53 -0.45706 -0.00042 -0.02143 -0.03265 -0.05403 -0.51109 D54 1.56143 -0.00307 -0.04102 -0.03992 -0.08106 1.48037 D55 1.58100 0.00123 0.00012 -0.04611 -0.04593 1.53508 D56 -2.53028 0.00276 -0.00086 -0.03612 -0.03687 -2.56715 D57 -0.51179 0.00011 -0.02045 -0.04339 -0.06390 -0.57569 D58 -1.82664 -0.00132 -0.03072 -0.05933 -0.09000 -1.91664 D59 0.27368 -0.00096 -0.03182 -0.05626 -0.08804 0.18565 D60 2.35639 -0.00230 -0.04583 -0.05738 -0.10344 2.25295 D61 2.29318 -0.00011 -0.02289 -0.06994 -0.09271 2.20047 D62 -1.88968 0.00025 -0.02398 -0.06687 -0.09074 -1.98043 D63 0.19302 -0.00109 -0.03799 -0.06799 -0.10615 0.08687 D64 0.17408 -0.00062 -0.02955 -0.05968 -0.08929 0.08479 D65 2.27440 -0.00025 -0.03065 -0.05661 -0.08733 2.18708 D66 -1.92608 -0.00160 -0.04466 -0.05772 -0.10273 -2.02881 D67 -1.98381 -0.00388 -0.00454 0.07341 0.06875 -1.91506 D68 2.23965 -0.00114 0.01410 0.06597 0.07985 2.31951 D69 0.13993 -0.00084 0.02248 0.06350 0.08599 0.22592 D70 2.16841 -0.00251 0.01235 0.06039 0.07257 2.24099 D71 0.10869 0.00024 0.03099 0.05296 0.08368 0.19237 D72 -1.99103 0.00054 0.03936 0.05048 0.08982 -1.90122 D73 0.13809 -0.00006 0.03577 0.06168 0.09733 0.23543 D74 -1.92163 0.00268 0.05440 0.05424 0.10844 -1.81319 D75 2.26183 0.00299 0.06278 0.05177 0.11458 2.37641 Item Value Threshold Converged? Maximum Force 0.064490 0.002500 NO RMS Force 0.009569 0.001667 NO Maximum Displacement 0.374136 0.010000 NO RMS Displacement 0.083779 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.564389 0.000000 3 O 1.564366 2.449990 0.000000 4 O 1.572718 2.437722 2.520610 0.000000 5 O 6.336263 4.957144 6.237334 6.870337 0.000000 6 O 4.248393 2.796367 4.900466 5.153733 3.785646 7 O 5.766187 4.461023 6.877747 6.224111 5.469230 8 O 7.063964 5.662344 7.905539 6.963249 4.663418 9 O 4.298503 2.808803 4.820464 4.573404 2.853673 10 O 1.473824 2.594170 2.518491 2.561583 7.434295 11 C 2.639297 1.410548 3.816386 3.029535 5.031838 12 C 6.436442 4.915941 6.667774 6.954601 1.423747 13 C 3.908135 2.389966 4.762300 4.399085 3.860895 14 C 5.728379 4.214461 6.209346 5.973068 2.397150 15 C 5.185538 3.777213 6.207796 5.441073 4.565341 16 C 6.250833 4.748367 7.036702 6.447314 3.782935 17 H 2.169563 2.671911 0.957097 2.713207 5.777215 18 H 2.151045 3.316179 2.894086 0.955763 7.791257 19 H 6.957213 5.613680 6.744970 7.624690 0.970129 20 H 3.791863 2.415840 4.182482 4.850986 3.576818 21 H 6.574112 5.311216 7.747067 6.893760 6.115567 22 H 7.541579 6.178594 8.511130 7.431758 5.518908 23 H 2.918261 2.066898 4.277182 3.446390 5.874292 24 H 2.946094 2.056063 4.168970 2.729858 5.443375 25 H 7.501483 5.970025 7.758282 7.950455 2.087722 26 H 6.295360 4.773020 6.576916 7.021511 2.085624 27 H 6.216399 4.800102 6.616270 6.233677 2.623458 28 H 5.185347 3.951426 6.342806 5.137037 5.301094 29 H 7.002407 5.469804 7.752471 7.357725 3.973994 6 7 8 9 10 6 O 0.000000 7 O 2.643855 0.000000 8 O 4.472803 3.452588 0.000000 9 O 2.338950 3.554988 3.270932 0.000000 10 O 4.756323 6.037284 7.927252 5.370312 0.000000 11 C 2.408341 3.257301 4.593966 2.396046 3.335304 12 C 3.144081 4.293283 3.571071 2.477245 7.397556 13 C 1.412182 2.440330 3.546253 1.416253 4.651490 14 C 2.949955 3.597416 2.408196 1.438392 6.746100 15 C 2.413969 1.419666 2.485419 2.330464 5.783242 16 C 3.123404 2.516671 1.428715 2.375993 7.046822 17 H 5.039142 7.070754 7.678946 4.560828 3.377775 18 H 6.045273 7.044611 7.834097 5.526813 2.748595 19 H 4.238398 6.020742 5.424468 3.722343 7.982837 20 H 0.973936 3.600824 5.142486 2.456214 4.394514 21 H 3.595106 0.970647 3.340044 4.244320 6.821530 22 H 4.883689 3.309724 0.971297 4.022000 8.272495 23 H 2.653598 3.020233 5.104396 3.332912 3.101442 24 H 3.351900 3.704131 4.386834 2.632825 3.772596 25 H 4.069812 4.754082 3.536257 3.398262 8.453629 26 H 2.524851 3.854066 4.046920 2.782069 7.077880 27 H 3.982639 4.490775 2.397164 2.037126 7.363775 28 H 3.313427 2.072202 2.466914 2.774375 5.796381 29 H 3.344016 2.562311 2.075642 3.196481 7.689883 11 12 13 14 15 11 C 0.000000 12 C 4.610633 0.000000 13 C 1.528848 3.192524 0.000000 14 C 3.641006 1.530254 2.321611 0.000000 15 C 2.561025 3.501778 1.541769 2.439979 0.000000 16 C 3.760090 2.556770 2.438849 1.539736 1.552574 17 H 4.004195 6.351855 4.785971 5.901534 6.238416 18 H 3.908663 7.907452 5.325310 6.921045 6.320303 19 H 5.768899 1.943748 4.574206 3.234296 5.276051 20 H 2.559106 3.312798 1.912344 3.286646 3.232777 21 H 4.024448 4.849325 3.269483 4.090334 1.944445 22 H 4.977953 4.325806 4.013929 3.252632 2.675636 23 H 1.096071 5.315182 2.145627 4.424332 2.805283 24 H 1.095331 5.037393 2.163081 3.817220 2.790136 25 H 5.550501 1.101941 4.085731 2.144145 4.055178 26 H 4.471322 1.096288 3.024529 2.169779 3.389986 27 H 4.287961 2.140954 3.186209 1.093511 3.224701 28 H 2.608078 4.336496 2.159774 3.030614 1.100123 29 H 4.519790 2.574391 3.096398 2.200455 2.183774 16 17 18 19 20 16 C 0.000000 17 H 6.884364 0.000000 18 H 7.366561 3.163562 0.000000 19 H 4.484241 6.311651 8.533621 0.000000 20 H 3.829057 4.296914 5.727784 3.973873 0.000000 21 H 2.746535 7.924779 7.684673 6.676261 4.555253 22 H 1.957341 8.363765 8.269097 6.231805 5.660811 23 H 4.243919 4.669469 4.184383 6.540172 2.954363 24 H 3.883824 4.236732 3.576441 6.279955 3.539598 25 H 2.793422 7.417480 8.904101 2.351365 4.347179 26 H 2.779170 6.402920 7.966921 2.289293 2.757948 27 H 2.177691 6.177559 7.152954 3.519086 4.223749 28 H 2.154331 6.364595 5.955293 6.100435 4.032403 29 H 1.099188 7.644272 8.281849 4.478316 4.116629 21 22 23 24 25 21 H 0.000000 22 H 2.929232 0.000000 23 H 3.757037 5.306554 0.000000 24 H 4.287665 4.763430 1.790031 0.000000 25 H 5.135006 4.229594 6.211613 5.898487 0.000000 26 H 4.498223 4.644422 4.999199 5.101705 1.780346 27 H 4.862500 3.360512 5.169583 4.223390 2.449016 28 H 2.265035 2.534165 2.836816 2.410102 4.848552 29 H 2.687118 2.307893 4.857080 4.805864 2.538130 26 27 28 29 26 H 0.000000 27 H 3.056989 0.000000 28 H 4.389291 3.532367 0.000000 29 H 2.546661 2.907035 2.968216 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.227715 0.047942 0.052511 2 8 0 -1.677523 0.154234 -0.128928 3 8 0 -3.696023 1.538693 -0.022257 4 8 0 -3.350829 -0.395872 1.556277 5 8 0 2.358987 3.031707 -0.132281 6 8 0 0.664715 0.005266 -1.649258 7 8 0 1.878550 -2.305232 -1.227155 8 8 0 3.571948 -1.145497 1.549134 9 8 0 0.998782 0.626541 0.580788 10 8 0 -3.960826 -0.808025 -0.897239 11 6 0 -0.767092 -0.906617 0.059105 12 6 0 2.955979 1.771002 -0.417377 13 6 0 0.636101 -0.419255 -0.302699 14 6 0 2.431981 0.748046 0.592903 15 6 0 1.723211 -1.488801 -0.076173 16 6 0 2.974972 -0.670598 0.341113 17 1 0 -3.301904 2.144653 0.605052 18 1 0 -4.239246 -0.617170 1.830550 19 1 0 2.660507 3.650342 -0.816040 20 1 0 0.063736 0.770794 -1.685898 21 1 0 2.490910 -3.021387 -0.994150 22 1 0 3.893062 -2.047582 1.386201 23 1 0 -1.021675 -1.750172 -0.592796 24 1 0 -0.791488 -1.231421 1.104886 25 1 0 4.051637 1.822892 -0.311962 26 1 0 2.725732 1.448565 -1.439565 27 1 0 2.703454 1.088314 1.596041 28 1 0 1.431587 -2.106139 0.786451 29 1 0 3.716258 -0.687995 -0.470310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7928346 0.2508948 0.2224068 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1438.8955931569 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.83616778 A.U. after 12 cycles Convg = 0.5326D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036782667 RMS 0.005197514 Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00220 0.00247 0.00268 0.00918 0.01236 Eigenvalues --- 0.01303 0.01334 0.01384 0.02480 0.03140 Eigenvalues --- 0.03677 0.04458 0.04716 0.05199 0.05242 Eigenvalues --- 0.05283 0.05381 0.05441 0.05522 0.05651 Eigenvalues --- 0.05778 0.05914 0.05942 0.06002 0.06298 Eigenvalues --- 0.06389 0.07397 0.10093 0.10776 0.11111 Eigenvalues --- 0.11491 0.12984 0.13633 0.13801 0.14228 Eigenvalues --- 0.14389 0.14641 0.15318 0.15980 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16400 0.17435 Eigenvalues --- 0.18906 0.19560 0.21548 0.21987 0.22102 Eigenvalues --- 0.22446 0.24610 0.25386 0.26967 0.27483 Eigenvalues --- 0.27626 0.28118 0.34133 0.34248 0.34302 Eigenvalues --- 0.34350 0.34411 0.34616 0.34762 0.38099 Eigenvalues --- 0.38210 0.40721 0.41125 0.41388 0.41964 Eigenvalues --- 0.50926 0.51150 0.51301 0.51384 0.52792 Eigenvalues --- 0.67921 0.76988 0.81772 0.94364 0.99943 Eigenvalues --- 1.024881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.740 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.19936 -1.19936 Cosine: 0.740 > 0.500 Length: 1.351 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.16697174 RMS(Int)= 0.00793024 Iteration 2 RMS(Cart)= 0.01404156 RMS(Int)= 0.00072618 Iteration 3 RMS(Cart)= 0.00007191 RMS(Int)= 0.00072550 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072550 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95627 0.02785 0.02884 0.00852 0.03736 2.99363 R2 2.95622 0.03270 0.03116 0.00888 0.04004 2.99627 R3 2.97201 0.03678 0.03510 0.01135 0.04645 3.01846 R4 2.78512 0.00194 0.00175 -0.00204 -0.00029 2.78484 R5 2.66555 0.01487 0.02206 0.00740 0.02946 2.69501 R6 1.80865 0.01355 0.01403 0.00230 0.01633 1.82498 R7 1.80613 0.01391 0.01570 0.00247 0.01817 1.82430 R8 2.69049 -0.00079 -0.00229 -0.00163 -0.00392 2.68657 R9 1.83328 -0.00129 -0.00225 0.00031 -0.00194 1.83133 R10 2.66864 -0.00209 -0.00748 0.00111 -0.00636 2.66227 R11 1.84047 -0.00068 -0.00156 0.00081 -0.00075 1.83973 R12 2.68278 -0.00194 -0.00670 -0.00171 -0.00841 2.67437 R13 1.83426 -0.00110 -0.00191 0.00025 -0.00167 1.83259 R14 2.69988 -0.00063 -0.00229 -0.00104 -0.00333 2.69655 R15 1.83548 -0.00101 -0.00174 0.00031 -0.00144 1.83405 R16 2.67633 -0.00184 -0.00484 -0.00044 -0.00428 2.67205 R17 2.71817 0.00011 0.00369 0.00066 0.00475 2.72291 R18 2.88910 -0.00177 -0.00496 0.00128 -0.00369 2.88542 R19 2.07127 -0.00055 -0.00006 -0.00183 -0.00190 2.06938 R20 2.06988 -0.00005 -0.00180 -0.00016 -0.00196 2.06791 R21 2.89176 -0.00280 -0.00524 -0.00211 -0.00735 2.88441 R22 2.08237 0.00104 0.00296 -0.00035 0.00261 2.08498 R23 2.07168 0.00106 0.00092 0.00124 0.00216 2.07385 R24 2.91352 -0.00067 0.00102 -0.00361 -0.00241 2.91111 R25 2.90968 -0.00076 0.00173 0.00270 0.00375 2.91343 R26 2.06644 0.00004 -0.00075 0.00041 -0.00034 2.06609 R27 2.93394 0.00009 0.00211 -0.00288 -0.00154 2.93240 R28 2.07893 0.00055 0.00186 -0.00024 0.00162 2.08055 R29 2.07716 0.00049 0.00137 -0.00037 0.00100 2.07817 A1 1.79913 -0.00520 -0.02329 -0.00046 -0.02446 1.77466 A2 1.77996 -0.00537 -0.02664 0.00441 -0.02292 1.75703 A3 2.04612 0.00426 0.02449 -0.00113 0.02363 2.06975 A4 1.86626 -0.00004 -0.00903 0.00278 -0.00736 1.85889 A5 1.95384 0.00231 0.01216 -0.00075 0.01154 1.96538 A6 1.99690 0.00262 0.01545 -0.00390 0.01169 2.00859 A7 2.18099 -0.00484 -0.01964 -0.01138 -0.03102 2.14997 A8 2.03614 -0.00349 -0.03048 -0.01488 -0.04536 1.99078 A9 1.99598 -0.00399 -0.03054 -0.00637 -0.03691 1.95907 A10 1.86837 0.00128 0.00756 0.00043 0.00799 1.87636 A11 1.83346 0.00052 0.00198 0.00476 0.00674 1.84020 A12 1.87414 0.00184 0.00753 0.00201 0.00954 1.88369 A13 1.88075 0.00132 0.00840 -0.00131 0.00709 1.88784 A14 1.89947 -0.00080 0.00259 -0.00006 -0.00007 1.89940 A15 1.89769 -0.00390 -0.01411 -0.00441 -0.01859 1.87910 A16 1.92796 0.00033 0.00045 -0.00929 -0.00885 1.91910 A17 1.91338 0.00154 -0.00410 0.00717 0.00310 1.91648 A18 1.89417 0.00066 0.00675 -0.00301 0.00353 1.89770 A19 1.91869 0.00142 0.00294 0.00826 0.01104 1.92973 A20 1.91183 -0.00007 0.00832 0.00122 0.00939 1.92122 A21 1.89247 -0.00188 -0.00334 0.00047 -0.00286 1.88961 A22 1.93485 0.00146 0.00522 0.00037 0.00551 1.94036 A23 1.93808 0.00190 0.00814 0.00206 0.01016 1.94824 A24 1.88472 -0.00099 -0.00713 -0.00008 -0.00724 1.87749 A25 1.92522 -0.00099 -0.00564 -0.00254 -0.00819 1.91703 A26 1.88796 0.00043 0.00247 -0.00036 0.00192 1.88988 A27 1.94729 0.00113 0.00842 0.00143 0.01014 1.95743 A28 1.91780 0.00169 0.00477 0.00382 0.00829 1.92608 A29 1.91171 -0.00250 -0.00559 -0.00424 -0.00977 1.90195 A30 1.89949 -0.00222 -0.00819 0.00015 -0.00759 1.89190 A31 1.81320 0.00108 0.00044 -0.00622 -0.00697 1.80623 A32 1.97278 0.00081 0.00010 0.00465 0.00542 1.97820 A33 1.97371 -0.00123 0.00171 -0.00918 -0.00650 1.96720 A34 1.84645 0.00088 0.00497 0.00403 0.00677 1.85322 A35 1.85602 0.00037 -0.00079 0.00379 0.00355 1.85957 A36 1.96838 -0.00060 -0.00663 0.00270 -0.00315 1.96524 A37 1.88874 0.00103 0.00374 0.00071 0.00388 1.89262 A38 1.92747 -0.00043 -0.00287 -0.00201 -0.00436 1.92311 A39 1.93583 -0.00085 -0.00284 0.00273 0.00161 1.93743 A40 2.01834 0.00099 0.00786 0.00009 0.00903 2.02737 A41 1.91985 0.00125 0.01307 0.00325 0.01570 1.93555 A42 1.81563 -0.00036 -0.00452 -0.00821 -0.01612 1.79951 A43 1.89397 -0.00058 -0.00691 0.00009 -0.00664 1.88732 A44 1.87413 -0.00062 -0.00848 0.00150 -0.00659 1.86754 A45 1.89161 -0.00116 -0.00680 0.00395 -0.00107 1.89054 A46 1.97030 0.00122 0.00374 0.00400 0.00887 1.97917 A47 1.91465 0.00075 0.00951 -0.00143 0.00730 1.92195 A48 1.81850 -0.00054 0.00015 -0.00100 -0.00485 1.81365 A49 1.95317 0.00027 0.00017 -0.00294 -0.00212 1.95106 A50 1.91451 -0.00060 -0.00730 -0.00249 -0.00872 1.90579 D1 2.97026 -0.00129 -0.01199 0.00506 -0.00602 2.96424 D2 1.03663 0.00216 0.01621 0.00077 0.01607 1.05270 D3 -1.15839 0.00031 0.00126 0.00304 0.00430 -1.15410 D4 -0.99137 0.00438 0.02827 0.00570 0.03352 -0.95785 D5 0.87737 -0.00355 -0.01468 0.01130 -0.00299 0.87438 D6 3.07731 0.00130 0.00644 0.00784 0.01435 3.09165 D7 -3.01943 -0.00206 -0.00661 0.01658 0.01046 -3.00896 D8 1.38147 0.00571 0.03375 0.01449 0.04783 1.42929 D9 -0.79242 0.00097 0.01452 0.01601 0.03045 -0.76197 D10 3.07838 -0.00052 0.00348 -0.01000 -0.00649 3.07189 D11 1.00162 0.00088 0.00367 0.00191 0.00546 1.00708 D12 -1.10681 -0.00024 -0.00432 0.00168 -0.00254 -1.10935 D13 -3.08074 -0.00012 -0.00719 0.00205 -0.00514 -3.08588 D14 1.13635 0.00139 0.00048 0.00164 0.00223 1.13858 D15 -0.96290 -0.00139 -0.01124 0.00049 -0.01086 -0.97375 D16 -0.98783 -0.00032 -0.04502 -0.04211 -0.08783 -1.07566 D17 1.12059 -0.00123 -0.04665 -0.03840 -0.08500 1.03558 D18 -2.98561 -0.00078 -0.04707 -0.03283 -0.07925 -3.06486 D19 -3.02395 0.00052 0.02144 0.01631 0.03661 -2.98735 D20 1.19769 0.00094 0.02401 0.02493 0.05026 1.24795 D21 -0.92854 0.00006 0.01955 0.02029 0.03968 -0.88886 D22 3.11951 0.00035 0.01845 0.03097 0.04789 -3.11578 D23 1.11445 0.00104 0.02035 0.02750 0.04950 1.16395 D24 -1.02645 0.00041 0.02030 0.02897 0.04914 -0.97730 D25 -1.39235 0.00137 0.00116 0.02351 0.02448 -1.36788 D26 2.77176 0.00002 -0.00477 0.01772 0.01270 2.78446 D27 0.66560 -0.00041 -0.00107 0.01561 0.01381 0.67941 D28 1.62009 -0.00011 0.02842 0.04020 0.06898 1.68908 D29 -0.54264 0.00079 0.03218 0.03973 0.07227 -0.47037 D30 -2.59265 0.00069 0.03346 0.03831 0.07232 -2.52033 D31 -1.04198 0.00022 -0.04059 0.18235 0.14175 -0.90023 D32 1.09501 0.00126 -0.03237 0.18664 0.15465 1.24966 D33 3.09988 0.00165 -0.03695 0.18176 0.14443 -3.03888 D34 1.05586 -0.00128 -0.04426 0.16679 0.12245 1.17831 D35 -3.09035 -0.00024 -0.03605 0.17108 0.13536 -2.95499 D36 -1.08547 0.00015 -0.04063 0.16620 0.12514 -0.96034 D37 -3.13667 -0.00012 -0.02852 0.17134 0.14287 -2.99380 D38 -0.99969 0.00092 -0.02030 0.17563 0.15578 -0.84391 D39 1.00518 0.00131 -0.02489 0.17075 0.14556 1.15074 D40 1.00852 0.00054 0.04564 0.04497 0.09144 1.09995 D41 3.10278 0.00035 0.04854 0.04553 0.09326 -3.08714 D42 -1.04285 0.00014 0.04318 0.04526 0.08840 -0.95445 D43 3.10614 0.00064 0.04583 0.04563 0.09228 -3.08476 D44 -1.08278 0.00045 0.04874 0.04619 0.09411 -0.98867 D45 1.05477 0.00024 0.04337 0.04592 0.08924 1.14402 D46 -1.11722 0.00002 0.04125 0.04371 0.08582 -1.03140 D47 0.97705 -0.00017 0.04416 0.04427 0.08764 1.06469 D48 3.11460 -0.00038 0.03879 0.04400 0.08278 -3.08581 D49 -0.60964 -0.00020 -0.02758 -0.06327 -0.09085 -0.70049 D50 1.57132 0.00028 -0.02256 -0.06685 -0.08929 1.48203 D51 -2.72040 -0.00084 -0.03754 -0.06904 -0.10697 -2.82737 D52 -2.69205 -0.00089 -0.03495 -0.05950 -0.09422 -2.78627 D53 -0.51109 -0.00041 -0.02994 -0.06308 -0.09266 -0.60375 D54 1.48037 -0.00153 -0.04491 -0.06527 -0.11034 1.37003 D55 1.53508 0.00070 -0.02545 -0.05822 -0.08359 1.45148 D56 -2.56715 0.00118 -0.02043 -0.06180 -0.08203 -2.64918 D57 -0.57569 0.00006 -0.03541 -0.06399 -0.09971 -0.67540 D58 -1.91664 -0.00125 -0.04987 -0.08204 -0.13163 -2.04827 D59 0.18565 -0.00068 -0.04878 -0.07600 -0.12444 0.06120 D60 2.25295 -0.00158 -0.05732 -0.08105 -0.13869 2.11426 D61 2.20047 0.00006 -0.05137 -0.07505 -0.12623 2.07424 D62 -1.98043 0.00062 -0.05028 -0.06901 -0.11905 -2.09947 D63 0.08687 -0.00028 -0.05882 -0.07406 -0.13329 -0.04642 D64 0.08479 -0.00055 -0.04948 -0.07639 -0.12593 -0.04114 D65 2.18708 0.00002 -0.04839 -0.07035 -0.11875 2.06833 D66 -2.02881 -0.00088 -0.05692 -0.07540 -0.13299 -2.16180 D67 -1.91506 -0.00148 0.03810 0.08700 0.12470 -1.79036 D68 2.31951 -0.00039 0.04425 0.08086 0.12449 2.44399 D69 0.22592 -0.00010 0.04765 0.08612 0.13389 0.35981 D70 2.24099 -0.00074 0.04021 0.08943 0.12902 2.37001 D71 0.19237 0.00036 0.04637 0.08329 0.12881 0.32117 D72 -1.90122 0.00064 0.04977 0.08854 0.13821 -1.76301 D73 0.23543 0.00035 0.05393 0.09248 0.14639 0.38182 D74 -1.81319 0.00144 0.06009 0.08634 0.14618 -1.66701 D75 2.37641 0.00173 0.06349 0.09160 0.15558 2.53198 Item Value Threshold Converged? Maximum Force 0.036783 0.002500 NO RMS Force 0.005198 0.001667 NO Maximum Displacement 0.651814 0.010000 NO RMS Displacement 0.168291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.584159 0.000000 3 O 1.585557 2.457764 0.000000 4 O 1.597298 2.449078 2.550397 0.000000 5 O 6.488083 5.086886 6.415954 6.834482 0.000000 6 O 4.195312 2.713213 4.801772 5.089911 3.970216 7 O 5.660618 4.373332 6.774506 6.175038 5.652105 8 O 7.260947 5.822449 8.141352 7.218926 4.583194 9 O 4.376493 2.878232 4.940306 4.559773 2.890257 10 O 1.473672 2.629727 2.546013 2.592084 7.667607 11 C 2.648873 1.426139 3.833680 3.018451 5.106958 12 C 6.466659 4.926291 6.691953 6.892723 1.421674 13 C 3.914257 2.384704 4.770452 4.380977 3.961616 14 C 5.798167 4.266093 6.316994 5.977750 2.389821 15 C 5.190272 3.778359 6.223803 5.471488 4.635234 16 C 6.292060 4.769965 7.092678 6.514094 3.776537 17 H 2.166877 2.626900 0.965738 2.703841 5.852113 18 H 2.156592 3.327083 2.924077 0.965376 7.768136 19 H 7.074607 5.708676 6.855655 7.551778 0.969101 20 H 3.694614 2.285544 4.037022 4.722572 3.845173 21 H 6.472290 5.235112 7.656573 6.859546 6.283465 22 H 7.745180 6.341220 8.735952 7.738448 5.443297 23 H 2.910586 2.073425 4.282625 3.439965 6.004471 24 H 2.949418 2.070974 4.180198 2.701830 5.392447 25 H 7.524696 5.967834 7.792761 7.909776 2.090849 26 H 6.205413 4.667532 6.415569 6.873427 2.091771 27 H 6.332290 4.894426 6.819518 6.260375 2.579079 28 H 5.248072 4.005667 6.422656 5.225741 5.257009 29 H 6.911443 5.360473 7.644692 7.325942 3.964150 6 7 8 9 10 6 O 0.000000 7 O 2.666164 0.000000 8 O 4.419583 3.402030 0.000000 9 O 2.342308 3.563065 3.345673 0.000000 10 O 4.769232 5.896071 8.048697 5.452863 0.000000 11 C 2.410963 3.210505 4.702872 2.386123 3.357539 12 C 3.193012 4.449193 3.507498 2.470697 7.478452 13 C 1.408814 2.437011 3.587848 1.413987 4.672774 14 C 2.941844 3.640194 2.407505 1.440904 6.812870 15 C 2.401899 1.415218 2.490545 2.321352 5.759994 16 C 3.037492 2.519360 1.426950 2.385643 7.052270 17 H 4.868223 6.947625 7.911236 4.627730 3.392050 18 H 5.988003 6.983270 8.099521 5.520673 2.747637 19 H 4.435669 6.251171 5.335615 3.747715 8.212248 20 H 0.973541 3.605184 5.151130 2.504534 4.385090 21 H 3.614573 0.969765 3.285290 4.251619 6.660996 22 H 4.819070 3.252505 0.970537 4.101852 8.390823 23 H 2.717083 2.917263 5.118297 3.318892 3.108920 24 H 3.352292 3.744660 4.607759 2.565338 3.780816 25 H 4.047385 4.838949 3.395366 3.391281 8.499469 26 H 2.546023 4.099497 4.027144 2.729560 7.073314 27 H 3.978072 4.475307 2.390686 2.041772 7.451221 28 H 3.316992 2.080052 2.493969 2.703512 5.824002 29 H 3.143183 2.580737 2.079701 3.154127 7.570842 11 12 13 14 15 11 C 0.000000 12 C 4.622372 0.000000 13 C 1.526897 3.225109 0.000000 14 C 3.638074 1.526362 2.321767 0.000000 15 C 2.562910 3.557081 1.540492 2.436284 0.000000 16 C 3.770979 2.552517 2.421783 1.541723 1.551757 17 H 3.968586 6.297314 4.739093 5.965515 6.223713 18 H 3.895018 7.856172 5.309635 6.933145 6.347170 19 H 5.845080 1.946600 4.678540 3.230065 5.368925 20 H 2.528943 3.405947 1.913800 3.336049 3.229968 21 H 3.978124 5.015278 3.267472 4.138235 1.946326 22 H 5.116426 4.263303 4.067266 3.254725 2.709579 23 H 1.095066 5.361537 2.145791 4.405323 2.754826 24 H 1.094292 5.000239 2.168583 3.792910 2.868300 25 H 5.535451 1.103323 4.075466 2.136342 4.052513 26 H 4.455280 1.097433 3.041586 2.161256 3.498404 27 H 4.266515 2.140288 3.169936 1.093329 3.170342 28 H 2.638486 4.309467 2.154326 2.947576 1.100979 29 H 4.454533 2.566572 3.007393 2.201107 2.177017 16 17 18 19 20 16 C 0.000000 17 H 6.915720 0.000000 18 H 7.437674 3.178514 0.000000 19 H 4.483713 6.297550 8.473394 0.000000 20 H 3.790920 4.071968 5.607345 4.241305 0.000000 21 H 2.779476 7.824354 7.634827 6.898732 4.561472 22 H 1.960014 8.588590 8.588543 6.144790 5.649118 23 H 4.201960 4.628819 4.166804 6.694918 2.989193 24 H 3.969935 4.195972 3.548600 6.229369 3.482992 25 H 2.738245 7.396648 8.873956 2.361252 4.387522 26 H 2.805940 6.143464 7.828638 2.306353 2.759776 27 H 2.176141 6.359900 7.186754 3.484961 4.295019 28 H 2.149240 6.412169 6.041486 6.084155 4.032242 29 H 1.099720 7.512762 8.255498 4.474070 3.956022 21 22 23 24 25 21 H 0.000000 22 H 2.868210 0.000000 23 H 3.634383 5.343314 0.000000 24 H 4.340077 5.056512 1.794269 0.000000 25 H 5.238257 4.071170 6.203831 5.864669 0.000000 26 H 4.769956 4.633075 5.056958 5.056754 1.783630 27 H 4.840952 3.354371 5.109093 4.158149 2.478346 28 H 2.269384 2.656932 2.811281 2.528049 4.777043 29 H 2.794963 2.300966 4.755613 4.842023 2.498214 26 27 28 29 26 H 0.000000 27 H 3.052498 0.000000 28 H 4.435865 3.365779 0.000000 29 H 2.550603 2.946066 2.996083 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.259255 0.043819 0.036163 2 8 0 -1.692579 0.158268 -0.168745 3 8 0 -3.737279 1.514068 -0.315763 4 8 0 -3.340535 -0.091576 1.625636 5 8 0 2.484674 3.059244 -0.062388 6 8 0 0.606718 -0.088599 -1.587834 7 8 0 1.706259 -2.453805 -1.035350 8 8 0 3.797275 -1.117869 1.292038 9 8 0 1.039820 0.643769 0.594474 10 8 0 -3.995522 -0.986815 -0.717106 11 6 0 -0.776797 -0.859739 0.229850 12 6 0 2.947078 1.783427 -0.486217 13 6 0 0.617534 -0.431160 -0.221345 14 6 0 2.475681 0.743090 0.526336 15 6 0 1.693772 -1.507332 0.016730 16 6 0 2.989507 -0.674000 0.202690 17 1 0 -3.298789 2.204280 0.198031 18 1 0 -4.234622 -0.291062 1.930207 19 1 0 2.745751 3.703154 -0.737943 20 1 0 -0.035354 0.638845 -1.667532 21 1 0 2.293559 -3.180637 -0.776044 22 1 0 4.138642 -2.000261 1.075715 23 1 0 -1.030734 -1.804461 -0.262275 24 1 0 -0.808414 -0.982020 1.316828 25 1 0 4.049513 1.747473 -0.512041 26 1 0 2.570821 1.528178 -1.485035 27 1 0 2.814089 1.049348 1.519842 28 1 0 1.483398 -1.994920 0.981175 29 1 0 3.569657 -0.694396 -0.731330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8018571 0.2482561 0.2167449 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1433.7287202574 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84320098 A.U. after 12 cycles Convg = 0.6153D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018888622 RMS 0.002622767 Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00237 0.00323 0.00917 0.01162 Eigenvalues --- 0.01301 0.01333 0.01384 0.02480 0.03110 Eigenvalues --- 0.03703 0.04486 0.04729 0.05159 0.05236 Eigenvalues --- 0.05280 0.05344 0.05521 0.05597 0.05618 Eigenvalues --- 0.05727 0.05885 0.06013 0.06031 0.06219 Eigenvalues --- 0.06398 0.07420 0.10221 0.10653 0.11063 Eigenvalues --- 0.11437 0.12908 0.13585 0.13725 0.14217 Eigenvalues --- 0.14461 0.14872 0.15475 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16018 0.16398 0.17820 Eigenvalues --- 0.18953 0.19711 0.21487 0.22049 0.22084 Eigenvalues --- 0.22817 0.24406 0.25424 0.27033 0.27486 Eigenvalues --- 0.27638 0.28087 0.34139 0.34240 0.34304 Eigenvalues --- 0.34351 0.34415 0.34624 0.34768 0.38132 Eigenvalues --- 0.38366 0.40689 0.41129 0.41449 0.41985 Eigenvalues --- 0.50931 0.51153 0.51301 0.51400 0.53013 Eigenvalues --- 0.69865 0.76973 0.82051 0.94378 0.99941 Eigenvalues --- 1.028121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.463 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08015553 RMS(Int)= 0.00222795 Iteration 2 RMS(Cart)= 0.00349217 RMS(Int)= 0.00029772 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00029769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99363 0.01441 0.00000 0.04109 0.04109 3.03472 R2 2.99627 0.01684 0.00000 0.04421 0.04421 3.04048 R3 3.01846 0.01889 0.00000 0.05091 0.05091 3.06937 R4 2.78484 -0.00015 0.00000 -0.00147 -0.00147 2.78337 R5 2.69501 0.00841 0.00000 0.03432 0.03432 2.72933 R6 1.82498 0.00556 0.00000 0.01532 0.01532 1.84030 R7 1.82430 0.00536 0.00000 0.01608 0.01608 1.84037 R8 2.68657 -0.00017 0.00000 -0.00288 -0.00288 2.68369 R9 1.83133 -0.00034 0.00000 -0.00126 -0.00126 1.83007 R10 2.66227 -0.00154 0.00000 -0.00831 -0.00831 2.65396 R11 1.83973 -0.00041 0.00000 -0.00113 -0.00113 1.83860 R12 2.67437 -0.00071 0.00000 -0.00697 -0.00697 2.66740 R13 1.83259 -0.00034 0.00000 -0.00129 -0.00129 1.83130 R14 2.69655 -0.00034 0.00000 -0.00324 -0.00324 2.69331 R15 1.83405 -0.00036 0.00000 -0.00125 -0.00125 1.83280 R16 2.67205 0.00030 0.00000 0.00161 0.00202 2.67407 R17 2.72291 0.00018 0.00000 0.00442 0.00452 2.72743 R18 2.88542 -0.00028 0.00000 -0.00098 -0.00098 2.88444 R19 2.06938 -0.00013 0.00000 -0.00155 -0.00155 2.06783 R20 2.06791 -0.00045 0.00000 -0.00378 -0.00378 2.06413 R21 2.88441 -0.00119 0.00000 -0.00730 -0.00730 2.87710 R22 2.08498 0.00035 0.00000 0.00200 0.00200 2.08698 R23 2.07385 0.00042 0.00000 0.00213 0.00213 2.07597 R24 2.91111 -0.00165 0.00000 -0.01078 -0.01063 2.90048 R25 2.91343 -0.00010 0.00000 0.00295 0.00261 2.91604 R26 2.06609 0.00025 0.00000 0.00095 0.00095 2.06704 R27 2.93240 -0.00092 0.00000 -0.00777 -0.00804 2.92436 R28 2.08055 0.00020 0.00000 0.00132 0.00132 2.08187 R29 2.07817 -0.00008 0.00000 -0.00044 -0.00044 2.07773 A1 1.77466 -0.00212 0.00000 -0.02167 -0.02178 1.75289 A2 1.75703 -0.00163 0.00000 -0.01586 -0.01600 1.74104 A3 2.06975 0.00127 0.00000 0.01714 0.01719 2.08695 A4 1.85889 -0.00008 0.00000 -0.00652 -0.00673 1.85216 A5 1.96538 0.00124 0.00000 0.01226 0.01229 1.97767 A6 2.00859 0.00074 0.00000 0.00781 0.00782 2.01641 A7 2.14997 -0.00335 0.00000 -0.03834 -0.03834 2.11163 A8 1.99078 -0.00136 0.00000 -0.04133 -0.04133 1.94946 A9 1.95907 -0.00148 0.00000 -0.03290 -0.03290 1.92617 A10 1.87636 0.00049 0.00000 0.00675 0.00675 1.88311 A11 1.84020 0.00024 0.00000 0.00655 0.00655 1.84675 A12 1.88369 0.00081 0.00000 0.00926 0.00926 1.89295 A13 1.88784 0.00013 0.00000 0.00185 0.00185 1.88969 A14 1.89940 -0.00056 0.00000 0.00152 0.00028 1.89968 A15 1.87910 -0.00070 0.00000 -0.01150 -0.01154 1.86756 A16 1.91910 0.00009 0.00000 -0.00169 -0.00163 1.91747 A17 1.91648 -0.00003 0.00000 -0.01036 -0.01042 1.90606 A18 1.89770 0.00049 0.00000 0.01121 0.01118 1.90888 A19 1.92973 -0.00009 0.00000 0.00074 0.00061 1.93034 A20 1.92122 0.00023 0.00000 0.01129 0.01122 1.93244 A21 1.88961 -0.00066 0.00000 -0.00187 -0.00187 1.88774 A22 1.94036 0.00039 0.00000 0.00419 0.00418 1.94454 A23 1.94824 0.00092 0.00000 0.00990 0.00987 1.95811 A24 1.87749 0.00003 0.00000 -0.00017 -0.00017 1.87731 A25 1.91703 -0.00083 0.00000 -0.01305 -0.01305 1.90397 A26 1.88988 0.00011 0.00000 0.00037 0.00031 1.89019 A27 1.95743 0.00062 0.00000 0.01344 0.01345 1.97088 A28 1.92608 0.00082 0.00000 0.00764 0.00748 1.93356 A29 1.90195 -0.00146 0.00000 -0.02038 -0.02037 1.88157 A30 1.89190 -0.00069 0.00000 -0.00207 -0.00193 1.88997 A31 1.80623 0.00042 0.00000 -0.00127 -0.00164 1.80459 A32 1.97820 0.00028 0.00000 0.00270 0.00299 1.98118 A33 1.96720 -0.00068 0.00000 -0.00825 -0.00779 1.95941 A34 1.85322 0.00002 0.00000 0.00304 0.00198 1.85520 A35 1.85957 0.00039 0.00000 0.00636 0.00659 1.86616 A36 1.96524 0.00048 0.00000 0.00568 0.00614 1.97137 A37 1.89262 0.00013 0.00000 0.00086 0.00062 1.89324 A38 1.92311 -0.00036 0.00000 -0.00784 -0.00767 1.91545 A39 1.93743 -0.00043 0.00000 0.00102 0.00165 1.93908 A40 2.02737 0.00023 0.00000 0.00672 0.00716 2.03452 A41 1.93555 0.00058 0.00000 0.01211 0.01185 1.94740 A42 1.79951 0.00028 0.00000 -0.00917 -0.01045 1.78906 A43 1.88732 -0.00053 0.00000 -0.01152 -0.01140 1.87592 A44 1.86754 -0.00020 0.00000 -0.00201 -0.00193 1.86561 A45 1.89054 -0.00058 0.00000 -0.00005 0.00067 1.89121 A46 1.97917 0.00070 0.00000 0.01089 0.01140 1.99057 A47 1.92195 0.00033 0.00000 0.00573 0.00541 1.92736 A48 1.81365 -0.00003 0.00000 -0.00337 -0.00508 1.80857 A49 1.95106 0.00005 0.00000 -0.00419 -0.00393 1.94713 A50 1.90579 -0.00048 0.00000 -0.00954 -0.00913 1.89666 D1 2.96424 -0.00026 0.00000 0.00086 0.00104 2.96529 D2 1.05270 0.00088 0.00000 0.01821 0.01804 1.07073 D3 -1.15410 0.00044 0.00000 0.01005 0.01004 -1.14406 D4 -0.95785 0.00166 0.00000 0.03332 0.03322 -0.92463 D5 0.87438 -0.00090 0.00000 0.00639 0.00647 0.88085 D6 3.09165 0.00083 0.00000 0.01994 0.01997 3.11162 D7 -3.00896 0.00017 0.00000 0.03238 0.03245 -2.97651 D8 1.42929 0.00307 0.00000 0.06331 0.06325 1.49254 D9 -0.76197 0.00101 0.00000 0.04697 0.04696 -0.71501 D10 3.07189 0.00026 0.00000 0.00397 0.00393 3.07582 D11 1.00708 0.00003 0.00000 -0.00184 -0.00186 1.00522 D12 -1.10935 -0.00029 0.00000 -0.00811 -0.00805 -1.11740 D13 -3.08588 0.00026 0.00000 0.00308 0.00309 -3.08278 D14 1.13858 0.00040 0.00000 0.00201 0.00203 1.14061 D15 -0.97375 -0.00064 0.00000 -0.00821 -0.00825 -0.98200 D16 -1.07566 -0.00106 0.00000 -0.12581 -0.12614 -1.20180 D17 1.03558 -0.00095 0.00000 -0.11401 -0.11397 0.92161 D18 -3.06486 -0.00104 0.00000 -0.11956 -0.11927 3.09906 D19 -2.98735 0.00080 0.00000 0.05805 0.05761 -2.92974 D20 1.24795 0.00061 0.00000 0.06467 0.06515 1.31310 D21 -0.88886 0.00023 0.00000 0.05227 0.05223 -0.83663 D22 -3.11578 0.00074 0.00000 0.07683 0.07618 -3.03960 D23 1.16395 0.00075 0.00000 0.07484 0.07553 1.23949 D24 -0.97730 0.00063 0.00000 0.07520 0.07516 -0.90214 D25 -1.36788 0.00087 0.00000 0.00918 0.00909 -1.35879 D26 2.78446 -0.00009 0.00000 -0.00772 -0.00789 2.77657 D27 0.67941 -0.00031 0.00000 -0.00919 -0.00956 0.66985 D28 1.68908 0.00084 0.00000 0.07343 0.07351 1.76258 D29 -0.47037 0.00065 0.00000 0.06938 0.06935 -0.40102 D30 -2.52033 0.00086 0.00000 0.07386 0.07402 -2.44631 D31 -0.90023 -0.00102 0.00000 -0.05620 -0.05620 -0.95643 D32 1.24966 -0.00017 0.00000 -0.03596 -0.03583 1.21383 D33 -3.03888 0.00006 0.00000 -0.03730 -0.03737 -3.07625 D34 1.17831 -0.00104 0.00000 -0.05851 -0.05857 1.11974 D35 -2.95499 -0.00019 0.00000 -0.03827 -0.03819 -2.99318 D36 -0.96034 0.00004 0.00000 -0.03961 -0.03974 -1.00008 D37 -2.99380 -0.00050 0.00000 -0.03693 -0.03693 -3.03073 D38 -0.84391 0.00035 0.00000 -0.01668 -0.01656 -0.86047 D39 1.15074 0.00058 0.00000 -0.01802 -0.01810 1.13264 D40 1.09995 0.00015 0.00000 0.01382 0.01421 1.11416 D41 -3.08714 0.00003 0.00000 0.01592 0.01556 -3.07158 D42 -0.95445 -0.00001 0.00000 0.01032 0.01031 -0.94414 D43 -3.08476 0.00026 0.00000 0.01768 0.01805 -3.06671 D44 -0.98867 0.00014 0.00000 0.01978 0.01940 -0.96927 D45 1.14402 0.00010 0.00000 0.01418 0.01415 1.15817 D46 -1.03140 -0.00005 0.00000 0.01089 0.01128 -1.02013 D47 1.06469 -0.00016 0.00000 0.01299 0.01263 1.07732 D48 -3.08581 -0.00020 0.00000 0.00739 0.00737 -3.07843 D49 -0.70049 -0.00017 0.00000 -0.05099 -0.05099 -0.75148 D50 1.48203 0.00004 0.00000 -0.04812 -0.04806 1.43397 D51 -2.82737 -0.00026 0.00000 -0.05908 -0.05921 -2.88658 D52 -2.78627 -0.00043 0.00000 -0.05629 -0.05617 -2.84244 D53 -0.60375 -0.00022 0.00000 -0.05342 -0.05324 -0.65699 D54 1.37003 -0.00052 0.00000 -0.06438 -0.06439 1.30565 D55 1.45148 0.00001 0.00000 -0.05437 -0.05433 1.39716 D56 -2.64918 0.00022 0.00000 -0.05150 -0.05140 -2.70058 D57 -0.67540 -0.00009 0.00000 -0.06246 -0.06255 -0.73795 D58 -2.04827 -0.00085 0.00000 -0.10665 -0.10646 -2.15473 D59 0.06120 -0.00034 0.00000 -0.09584 -0.09563 -0.03443 D60 2.11426 -0.00090 0.00000 -0.11112 -0.11118 2.00308 D61 2.07424 -0.00032 0.00000 -0.10200 -0.10193 1.97230 D62 -2.09947 0.00019 0.00000 -0.09118 -0.09110 -2.19058 D63 -0.04642 -0.00036 0.00000 -0.10647 -0.10665 -0.15307 D64 -0.04114 -0.00056 0.00000 -0.10140 -0.10145 -0.14259 D65 2.06833 -0.00005 0.00000 -0.09059 -0.09061 1.97771 D66 -2.16180 -0.00061 0.00000 -0.10588 -0.10616 -2.26796 D67 -1.79036 -0.00025 0.00000 0.09090 0.09073 -1.69963 D68 2.44399 0.00012 0.00000 0.08755 0.08733 2.53133 D69 0.35981 0.00031 0.00000 0.09883 0.09887 0.45868 D70 2.37001 -0.00003 0.00000 0.09236 0.09212 2.46213 D71 0.32117 0.00033 0.00000 0.08901 0.08872 0.40990 D72 -1.76301 0.00053 0.00000 0.10029 0.10026 -1.66275 D73 0.38182 0.00052 0.00000 0.11001 0.11003 0.49185 D74 -1.66701 0.00088 0.00000 0.10667 0.10663 -1.56038 D75 2.53198 0.00107 0.00000 0.11795 0.11817 2.65015 Item Value Threshold Converged? Maximum Force 0.018889 0.002500 NO RMS Force 0.002623 0.001667 NO Maximum Displacement 0.359416 0.010000 NO RMS Displacement 0.080384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605902 0.000000 3 O 1.608952 2.470512 0.000000 4 O 1.624239 2.469998 2.584213 0.000000 5 O 6.512659 5.089643 6.436338 6.793261 0.000000 6 O 4.244097 2.743942 4.879500 5.119901 4.090137 7 O 5.653393 4.376898 6.801423 6.125274 5.746788 8 O 7.331201 5.872646 8.207005 7.281019 4.538144 9 O 4.370445 2.853281 4.934711 4.527076 2.885401 10 O 1.472897 2.661408 2.575622 2.621038 7.716558 11 C 2.655786 1.444300 3.855997 3.013923 5.131058 12 C 6.481523 4.918936 6.698038 6.860500 1.420149 13 C 3.926936 2.388552 4.796558 4.370156 4.006570 14 C 5.798460 4.249321 6.319094 5.940225 2.383813 15 C 5.198421 3.785117 6.245243 5.443513 4.659585 16 C 6.292233 4.755529 7.094720 6.494515 3.775469 17 H 2.166927 2.588178 0.973845 2.704142 5.814664 18 H 2.165033 3.344441 2.968077 0.973884 7.743186 19 H 7.102981 5.713241 6.872420 7.512357 0.968433 20 H 3.686923 2.264356 4.084093 4.730399 4.079933 21 H 6.442108 5.225584 7.664536 6.777086 6.381467 22 H 7.848900 6.419157 8.826483 7.849558 5.387516 23 H 2.901854 2.087425 4.293290 3.436919 6.045848 24 H 2.938477 2.077790 4.183566 2.668086 5.386063 25 H 7.536648 5.957494 7.798959 7.876058 2.093261 26 H 6.215683 4.651921 6.407976 6.846310 2.098134 27 H 6.322340 4.872144 6.821428 6.200972 2.568918 28 H 5.256820 4.013973 6.431188 5.184330 5.194306 29 H 6.840549 5.272555 7.571090 7.252210 3.970402 6 7 8 9 10 6 O 0.000000 7 O 2.657477 0.000000 8 O 4.364958 3.365407 0.000000 9 O 2.350076 3.565750 3.400076 0.000000 10 O 4.817719 5.899587 8.119513 5.453089 0.000000 11 C 2.413219 3.176389 4.766634 2.384887 3.365328 12 C 3.264265 4.556703 3.458815 2.462990 7.516961 13 C 1.404414 2.430677 3.609515 1.415054 4.691284 14 C 2.948168 3.661882 2.407868 1.443294 6.822830 15 C 2.376248 1.411530 2.494763 2.316143 5.781674 16 C 2.967602 2.518181 1.425237 2.390411 7.059317 17 H 4.902993 6.921811 7.923141 4.569901 3.406931 18 H 6.011435 6.910237 8.162399 5.495287 2.741665 19 H 4.574351 6.382701 5.282061 3.739676 8.273424 20 H 0.972944 3.565999 5.163390 2.574134 4.339883 21 H 3.608475 0.969085 3.264320 4.256001 6.639744 22 H 4.749034 3.229591 0.969875 4.164829 8.498411 23 H 2.703519 2.896667 5.194286 3.325481 3.101337 24 H 3.352837 3.690482 4.710535 2.569766 3.768555 25 H 4.086809 4.934607 3.307246 3.386732 8.532709 26 H 2.623067 4.256031 3.980913 2.703515 7.116072 27 H 3.983430 4.445677 2.389496 2.049064 7.443674 28 H 3.298440 2.085639 2.526152 2.655760 5.862439 29 H 2.984207 2.593400 2.081862 3.111941 7.506591 11 12 13 14 15 11 C 0.000000 12 C 4.643428 0.000000 13 C 1.526378 3.261086 0.000000 14 C 3.638002 1.522498 2.324820 0.000000 15 C 2.560279 3.596308 1.534868 2.429169 0.000000 16 C 3.769750 2.555669 2.403999 1.543103 1.547503 17 H 3.943849 6.242799 4.713597 5.913088 6.187151 18 H 3.877126 7.834008 5.293225 6.901859 6.308029 19 H 5.877161 1.949320 4.732990 3.226426 5.412911 20 H 2.487330 3.561620 1.914051 3.423044 3.212501 21 H 3.930439 5.139675 3.259802 4.171133 1.948774 22 H 5.214186 4.201700 4.104320 3.253375 2.751020 23 H 1.094248 5.403618 2.152945 4.419187 2.781197 24 H 1.092292 5.006564 2.167061 3.792415 2.858489 25 H 5.548935 1.104381 4.097457 2.133625 4.078948 26 H 4.479030 1.098558 3.080745 2.149148 3.565895 27 H 4.247403 2.137738 3.156525 1.093832 3.119765 28 H 2.647931 4.281499 2.141372 2.881846 1.101677 29 H 4.392404 2.575565 2.932245 2.199341 2.166334 16 17 18 19 20 16 C 0.000000 17 H 6.863986 0.000000 18 H 7.415974 3.214778 0.000000 19 H 4.488266 6.253991 8.451184 0.000000 20 H 3.776820 4.112467 5.605725 4.488566 0.000000 21 H 2.814745 7.779571 7.523170 7.039059 4.527594 22 H 1.959263 8.622452 8.700275 6.075250 5.632114 23 H 4.217005 4.597924 4.137268 6.749006 2.887600 24 H 3.988084 4.154103 3.505212 6.227498 3.466044 25 H 2.733772 7.344486 8.849070 2.369477 4.512042 26 H 2.804841 6.072110 7.809887 2.321833 2.887579 27 H 2.172143 6.313179 7.135266 3.477467 4.397504 28 H 2.144569 6.351127 5.990883 6.042250 4.013343 29 H 1.099488 7.390590 8.178743 4.488023 3.844346 21 22 23 24 25 21 H 0.000000 22 H 2.874358 0.000000 23 H 3.601590 5.459837 0.000000 24 H 4.265150 5.207132 1.798961 0.000000 25 H 5.361502 3.957725 6.238030 5.868819 0.000000 26 H 4.948590 4.572926 5.107809 5.066924 1.785603 27 H 4.811283 3.352191 5.098978 4.132681 2.481771 28 H 2.267591 2.784619 2.883356 2.517850 4.741678 29 H 2.892740 2.280010 4.708166 4.812271 2.533390 26 27 28 29 26 H 0.000000 27 H 3.044603 0.000000 28 H 4.451165 3.232245 0.000000 29 H 2.524902 2.970622 3.009802 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.272134 0.046653 0.028850 2 8 0 -1.688150 0.179085 -0.200014 3 8 0 -3.748396 1.532681 -0.363094 4 8 0 -3.310655 -0.026153 1.650999 5 8 0 2.490595 3.080049 -0.035834 6 8 0 0.636569 -0.210986 -1.604558 7 8 0 1.670411 -2.546380 -0.870196 8 8 0 3.881319 -1.062728 1.188109 9 8 0 1.024034 0.663301 0.542149 10 8 0 -4.022071 -1.009659 -0.672026 11 6 0 -0.784570 -0.860506 0.234494 12 6 0 2.942595 1.812552 -0.489676 13 6 0 0.614525 -0.455260 -0.221726 14 6 0 2.463597 0.756740 0.497148 15 6 0 1.687959 -1.508267 0.086062 16 6 0 2.979055 -0.658481 0.161559 17 1 0 -3.256284 2.211020 0.132947 18 1 0 -4.204810 -0.259222 1.958597 19 1 0 2.750935 3.741709 -0.693324 20 1 0 -0.077787 0.427899 -1.772315 21 1 0 2.217738 -3.275487 -0.541624 22 1 0 4.275158 -1.910686 0.930203 23 1 0 -1.058134 -1.810703 -0.234193 24 1 0 -0.825697 -0.940554 1.323073 25 1 0 4.045539 1.764786 -0.519543 26 1 0 2.559579 1.569301 -1.490154 27 1 0 2.795572 1.042978 1.499310 28 1 0 1.495901 -1.889616 1.101630 29 1 0 3.476084 -0.685567 -0.818800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7977859 0.2480136 0.2146956 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1429.8897660385 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84659621 A.U. after 12 cycles Convg = 0.4658D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001765863 RMS 0.000555111 Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 5.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00248 0.00357 0.00912 0.01153 Eigenvalues --- 0.01311 0.01333 0.01384 0.02480 0.03078 Eigenvalues --- 0.03714 0.04484 0.04736 0.04877 0.05269 Eigenvalues --- 0.05296 0.05346 0.05523 0.05562 0.05670 Eigenvalues --- 0.05788 0.05839 0.06068 0.06090 0.06160 Eigenvalues --- 0.06399 0.07465 0.10327 0.10586 0.11015 Eigenvalues --- 0.11432 0.12878 0.13599 0.13676 0.14081 Eigenvalues --- 0.14352 0.15205 0.15364 0.16000 0.16007 Eigenvalues --- 0.16010 0.16020 0.16105 0.16455 0.18235 Eigenvalues --- 0.18980 0.19768 0.21395 0.21975 0.22052 Eigenvalues --- 0.22848 0.24036 0.25572 0.27033 0.27497 Eigenvalues --- 0.27698 0.28056 0.34131 0.34252 0.34304 Eigenvalues --- 0.34349 0.34415 0.34627 0.34765 0.38193 Eigenvalues --- 0.38454 0.40921 0.41098 0.41482 0.41948 Eigenvalues --- 0.50505 0.51062 0.51245 0.51304 0.51493 Eigenvalues --- 0.67925 0.76950 0.82466 0.94315 0.99946 Eigenvalues --- 1.029611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.288 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32034 -0.32034 Cosine: 0.863 > 0.500 Length: 1.161 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.17579196 RMS(Int)= 0.00911025 Iteration 2 RMS(Cart)= 0.01719733 RMS(Int)= 0.00129089 Iteration 3 RMS(Cart)= 0.00010381 RMS(Int)= 0.00128975 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00128975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03472 0.00079 0.01241 0.00754 0.01995 3.05467 R2 3.04048 0.00075 0.01336 0.00797 0.02133 3.06181 R3 3.06937 0.00149 0.01538 0.00972 0.02511 3.09447 R4 2.78337 -0.00063 -0.00044 -0.00022 -0.00066 2.78271 R5 2.72933 0.00092 0.01037 0.00692 0.01729 2.74662 R6 1.84030 -0.00138 0.00463 0.00106 0.00569 1.84599 R7 1.84037 -0.00177 0.00486 0.00075 0.00561 1.84598 R8 2.68369 -0.00029 -0.00087 -0.00129 -0.00216 2.68153 R9 1.83007 0.00024 -0.00038 0.00005 -0.00034 1.82974 R10 2.65396 0.00143 -0.00251 0.00266 0.00015 2.65411 R11 1.83860 0.00064 -0.00034 0.00117 0.00083 1.83942 R12 2.66740 0.00060 -0.00211 0.00044 -0.00166 2.66574 R13 1.83130 0.00013 -0.00039 -0.00015 -0.00054 1.83076 R14 2.69331 -0.00014 -0.00098 -0.00086 -0.00183 2.69147 R15 1.83280 0.00010 -0.00038 -0.00020 -0.00058 1.83222 R16 2.67407 -0.00050 0.00061 -0.00136 0.00120 2.67526 R17 2.72743 -0.00054 0.00136 0.00318 0.00543 2.73286 R18 2.88444 -0.00121 -0.00030 -0.00673 -0.00702 2.87741 R19 2.06783 -0.00024 -0.00047 -0.00087 -0.00133 2.06650 R20 2.06413 0.00023 -0.00114 0.00047 -0.00067 2.06346 R21 2.87710 0.00043 -0.00221 0.00070 -0.00150 2.87560 R22 2.08698 -0.00026 0.00060 -0.00025 0.00035 2.08733 R23 2.07597 0.00021 0.00064 0.00096 0.00160 2.07758 R24 2.90048 0.00157 -0.00321 0.00359 0.00053 2.90101 R25 2.91604 -0.00034 0.00079 0.00046 -0.00010 2.91595 R26 2.06704 0.00025 0.00029 0.00077 0.00105 2.06810 R27 2.92436 -0.00070 -0.00243 -0.00769 -0.01154 2.91282 R28 2.08187 -0.00007 0.00040 0.00017 0.00057 2.08244 R29 2.07773 0.00002 -0.00013 0.00038 0.00025 2.07798 A1 1.75289 0.00036 -0.00658 -0.00253 -0.00916 1.74372 A2 1.74104 0.00064 -0.00483 -0.00275 -0.00765 1.73339 A3 2.08695 -0.00056 0.00519 0.00185 0.00707 2.09402 A4 1.85216 0.00020 -0.00203 -0.00082 -0.00296 1.84920 A5 1.97767 0.00020 0.00371 0.00411 0.00784 1.98551 A6 2.01641 -0.00064 0.00236 -0.00087 0.00150 2.01791 A7 2.11163 -0.00063 -0.01158 -0.00722 -0.01880 2.09283 A8 1.94946 0.00050 -0.01249 -0.00224 -0.01473 1.93473 A9 1.92617 0.00045 -0.00994 -0.00309 -0.01303 1.91314 A10 1.88311 -0.00042 0.00204 -0.00156 0.00048 1.88358 A11 1.84675 0.00098 0.00198 0.00791 0.00988 1.85663 A12 1.89295 -0.00088 0.00280 -0.00513 -0.00233 1.89062 A13 1.88969 -0.00046 0.00056 -0.00168 -0.00112 1.88857 A14 1.89968 -0.00029 0.00009 -0.00203 -0.00678 1.89290 A15 1.86756 -0.00054 -0.00349 -0.00656 -0.01008 1.85748 A16 1.91747 -0.00019 -0.00049 -0.00770 -0.00823 1.90924 A17 1.90606 0.00059 -0.00315 0.00906 0.00592 1.91197 A18 1.90888 -0.00021 0.00338 -0.00422 -0.00093 1.90795 A19 1.93034 0.00030 0.00018 0.00577 0.00592 1.93626 A20 1.93244 0.00003 0.00339 0.00325 0.00661 1.93905 A21 1.88774 0.00022 -0.00056 0.00025 -0.00032 1.88742 A22 1.94454 -0.00017 0.00126 -0.00053 0.00073 1.94527 A23 1.95811 -0.00036 0.00298 -0.00224 0.00073 1.95884 A24 1.87731 0.00010 -0.00005 0.00033 0.00028 1.87759 A25 1.90397 0.00026 -0.00394 0.00174 -0.00220 1.90177 A26 1.89019 -0.00003 0.00010 0.00060 0.00068 1.89087 A27 1.97088 -0.00071 0.00406 -0.00867 -0.00428 1.96660 A28 1.93356 -0.00050 0.00226 0.00003 0.00163 1.93519 A29 1.88157 0.00112 -0.00616 0.01611 0.00990 1.89147 A30 1.88997 0.00026 -0.00058 -0.00043 -0.00001 1.88995 A31 1.80459 -0.00007 -0.00050 -0.01392 -0.01646 1.78813 A32 1.98118 -0.00010 0.00090 0.00592 0.00804 1.98922 A33 1.95941 -0.00069 -0.00235 -0.00552 -0.00597 1.95344 A34 1.85520 0.00056 0.00060 0.00394 0.00020 1.85539 A35 1.86616 0.00001 0.00199 -0.00019 0.00269 1.86886 A36 1.97137 0.00002 0.00185 -0.00516 -0.00153 1.96985 A37 1.89324 0.00053 0.00019 0.00679 0.00599 1.89923 A38 1.91545 -0.00044 -0.00232 0.00029 -0.00132 1.91413 A39 1.93908 0.00065 0.00050 0.01032 0.01383 1.95291 A40 2.03452 -0.00058 0.00216 0.00064 0.00494 2.03946 A41 1.94740 -0.00036 0.00358 0.00206 0.00440 1.95180 A42 1.78906 -0.00044 -0.00316 -0.02560 -0.03461 1.75445 A43 1.87592 0.00035 -0.00344 0.00799 0.00484 1.88076 A44 1.86561 0.00044 -0.00058 0.00330 0.00361 1.86922 A45 1.89121 0.00011 0.00020 0.00572 0.00943 1.90064 A46 1.99057 -0.00004 0.00344 0.00591 0.01156 2.00214 A47 1.92736 -0.00001 0.00164 0.00542 0.00558 1.93294 A48 1.80857 -0.00003 -0.00153 -0.01452 -0.02331 1.78527 A49 1.94713 -0.00003 -0.00119 -0.00131 -0.00170 1.94543 A50 1.89666 -0.00001 -0.00276 -0.00238 -0.00344 1.89322 D1 2.96529 0.00037 0.00031 0.00486 0.00526 2.97055 D2 1.07073 -0.00009 0.00545 0.00703 0.01239 1.08312 D3 -1.14406 0.00057 0.00303 0.00930 0.01233 -1.13173 D4 -0.92463 0.00010 0.01004 0.01471 0.02469 -0.89994 D5 0.88085 0.00096 0.00195 0.01068 0.01268 0.89353 D6 3.11162 0.00043 0.00603 0.01180 0.01784 3.12946 D7 -2.97651 0.00162 0.00981 0.02854 0.03838 -2.93812 D8 1.49254 0.00097 0.01911 0.03239 0.05146 1.54400 D9 -0.71501 0.00100 0.01419 0.02826 0.04245 -0.67256 D10 3.07582 -0.00047 0.00119 -0.01292 -0.01170 3.06412 D11 1.00522 0.00020 -0.00056 0.00012 -0.00049 1.00473 D12 -1.11740 -0.00010 -0.00243 -0.00482 -0.00722 -1.12462 D13 -3.08278 -0.00000 0.00093 0.00094 0.00188 -3.08090 D14 1.14061 -0.00017 0.00061 0.00069 0.00131 1.14192 D15 -0.98200 0.00025 -0.00249 0.00189 -0.00061 -0.98262 D16 -1.20180 -0.00004 -0.03811 -0.03509 -0.07438 -1.27618 D17 0.92161 -0.00056 -0.03443 -0.04176 -0.07623 0.84538 D18 3.09906 -0.00024 -0.03603 -0.02328 -0.05810 3.04097 D19 -2.92974 0.00009 0.01740 0.03113 0.04656 -2.88318 D20 1.31310 0.00057 0.01968 0.05647 0.07818 1.39128 D21 -0.83663 0.00073 0.01578 0.04965 0.06537 -0.77126 D22 -3.03960 0.00063 0.02302 0.05762 0.07799 -2.96161 D23 1.23949 0.00062 0.02282 0.06849 0.09410 1.33358 D24 -0.90214 0.00067 0.02271 0.06314 0.08570 -0.81644 D25 -1.35879 -0.00090 0.00275 -0.00067 0.00166 -1.35713 D26 2.77657 0.00002 -0.00238 0.00541 0.00245 2.77902 D27 0.66985 0.00005 -0.00289 0.00610 0.00178 0.67163 D28 1.76258 0.00008 0.02221 0.08824 0.11076 1.87334 D29 -0.40102 0.00011 0.02095 0.09544 0.11625 -0.28477 D30 -2.44631 0.00034 0.02236 0.09326 0.11636 -2.32995 D31 -0.95643 0.00125 -0.01698 0.10060 0.08354 -0.87289 D32 1.21383 0.00021 -0.01082 0.08942 0.07923 1.29306 D33 -3.07625 0.00023 -0.01129 0.07540 0.06352 -3.01273 D34 1.11974 0.00059 -0.01770 0.08538 0.06761 1.18735 D35 -2.99318 -0.00045 -0.01154 0.07420 0.06330 -2.92988 D36 -1.00008 -0.00043 -0.01201 0.06018 0.04759 -0.95249 D37 -3.03073 0.00069 -0.01116 0.09040 0.07919 -2.95154 D38 -0.86047 -0.00035 -0.00500 0.07922 0.07488 -0.78559 D39 1.13264 -0.00033 -0.00547 0.06520 0.05916 1.19180 D40 1.11416 0.00002 0.00429 0.09503 0.10083 1.21500 D41 -3.07158 0.00026 0.00470 0.09242 0.09568 -2.97589 D42 -0.94414 0.00008 0.00312 0.09420 0.09725 -0.84689 D43 -3.06671 0.00001 0.00545 0.09472 0.10168 -2.96503 D44 -0.96927 0.00024 0.00586 0.09211 0.09653 -0.87273 D45 1.15817 0.00006 0.00428 0.09389 0.09810 1.25627 D46 -1.02013 0.00017 0.00341 0.09655 0.10147 -0.91866 D47 1.07732 0.00040 0.00382 0.09394 0.09632 1.17364 D48 -3.07843 0.00022 0.00223 0.09572 0.09788 -2.98055 D49 -0.75148 -0.00020 -0.01541 -0.10591 -0.12135 -0.87283 D50 1.43397 -0.00082 -0.01452 -0.11563 -0.12977 1.30420 D51 -2.88658 -0.00038 -0.01789 -0.12007 -0.13883 -3.02541 D52 -2.84244 0.00014 -0.01697 -0.09630 -0.11258 -2.95502 D53 -0.65699 -0.00048 -0.01609 -0.10602 -0.12100 -0.77799 D54 1.30565 -0.00005 -0.01945 -0.11046 -0.13006 1.17559 D55 1.39716 -0.00008 -0.01641 -0.09019 -0.10639 1.29077 D56 -2.70058 -0.00070 -0.01553 -0.09991 -0.11481 -2.81539 D57 -0.73795 -0.00027 -0.01890 -0.10435 -0.12387 -0.86182 D58 -2.15473 -0.00055 -0.03217 -0.15730 -0.18871 -2.34344 D59 -0.03443 -0.00056 -0.02889 -0.15546 -0.18334 -0.21777 D60 2.00308 -0.00060 -0.03359 -0.16707 -0.20099 1.80209 D61 1.97230 -0.00009 -0.03080 -0.14987 -0.18040 1.79190 D62 -2.19058 -0.00010 -0.02752 -0.14803 -0.17503 -2.36561 D63 -0.15307 -0.00014 -0.03222 -0.15964 -0.19268 -0.34575 D64 -0.14259 -0.00046 -0.03065 -0.15528 -0.18610 -0.32869 D65 1.97771 -0.00047 -0.02738 -0.15344 -0.18073 1.79699 D66 -2.26796 -0.00051 -0.03208 -0.16504 -0.19838 -2.46634 D67 -1.69963 0.00072 0.02741 0.15068 0.17738 -1.52225 D68 2.53133 0.00063 0.02639 0.14995 0.17500 2.70632 D69 0.45868 0.00068 0.02987 0.16009 0.19024 0.64892 D70 2.46213 0.00055 0.02783 0.15589 0.18217 2.64430 D71 0.40990 0.00046 0.02681 0.15515 0.17979 0.58969 D72 -1.66275 0.00051 0.03029 0.16529 0.19503 -1.46772 D73 0.49185 0.00019 0.03324 0.15665 0.18999 0.68184 D74 -1.56038 0.00010 0.03222 0.15592 0.18761 -1.37277 D75 2.65015 0.00015 0.03570 0.16606 0.20285 2.85301 Item Value Threshold Converged? Maximum Force 0.001766 0.002500 YES RMS Force 0.000555 0.001667 YES Maximum Displacement 0.633721 0.010000 NO RMS Displacement 0.176940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616461 0.000000 3 O 1.620239 2.477786 0.000000 4 O 1.637524 2.480204 2.600955 0.000000 5 O 6.704310 5.271348 6.692591 6.845203 0.000000 6 O 4.205247 2.690664 4.819688 5.082826 4.302951 7 O 5.582259 4.332217 6.751338 6.074749 5.911535 8 O 7.466345 5.971122 8.345756 7.523773 4.433630 9 O 4.416137 2.894312 5.012559 4.538427 2.936885 10 O 1.472549 2.675836 2.591573 2.633447 7.938182 11 C 2.658666 1.453448 3.868083 3.013856 5.230729 12 C 6.524809 4.954927 6.750772 6.843164 1.419004 13 C 3.925975 2.383824 4.804349 4.366716 4.126844 14 C 5.838425 4.279008 6.392539 5.962276 2.381974 15 C 5.199015 3.785533 6.255956 5.467236 4.704483 16 C 6.280556 4.728411 7.084164 6.539842 3.767132 17 H 2.169373 2.570320 0.976855 2.712476 6.023190 18 H 2.170182 3.350563 3.001396 0.976853 7.802680 19 H 7.279967 5.878427 7.096975 7.534309 0.968255 20 H 3.614806 2.179373 3.994571 4.653797 4.387580 21 H 6.365523 5.179032 7.611587 6.719397 6.493875 22 H 7.968078 6.495956 8.923074 8.115389 5.270234 23 H 2.890462 2.088964 4.290993 3.435503 6.170419 24 H 2.944069 2.089712 4.199569 2.666407 5.382669 25 H 7.551075 5.958342 7.828879 7.867542 2.092914 26 H 6.164603 4.600048 6.302206 6.739123 2.098299 27 H 6.386603 4.924010 6.963699 6.239717 2.531294 28 H 5.332338 4.073421 6.506369 5.276317 5.071692 29 H 6.643172 5.065426 7.345534 7.138068 3.988481 6 7 8 9 10 6 O 0.000000 7 O 2.741669 0.000000 8 O 4.260554 3.285605 0.000000 9 O 2.347335 3.574940 3.487602 0.000000 10 O 4.804257 5.793306 8.189713 5.487706 0.000000 11 C 2.411518 3.134305 4.873584 2.382309 3.363912 12 C 3.350816 4.724656 3.368625 2.459733 7.583375 13 C 1.404495 2.441639 3.636960 1.415689 4.685689 14 C 2.939301 3.685543 2.415200 1.446167 6.844768 15 C 2.385064 1.410650 2.498028 2.301759 5.758018 16 C 2.848438 2.515977 1.424267 2.392801 7.012185 17 H 4.807295 6.869935 8.077824 4.630557 3.416182 18 H 5.969448 6.825992 8.400517 5.502744 2.733012 19 H 4.808080 6.602490 5.155714 3.775788 8.505178 20 H 0.973382 3.618452 5.111896 2.611426 4.300857 21 H 3.686629 0.968797 3.189477 4.245052 6.523137 22 H 4.601047 3.161963 0.969569 4.243254 8.550534 23 H 2.731618 2.818408 5.239391 3.317628 3.084173 24 H 3.348907 3.667657 4.936478 2.542540 3.765175 25 H 4.081241 5.032567 3.133470 3.380423 8.547458 26 H 2.736441 4.567073 3.939872 2.653121 7.130573 27 H 3.964659 4.361030 2.424696 2.053933 7.463859 28 H 3.318331 2.088150 2.592889 2.575383 5.926214 29 H 2.703526 2.639296 2.085045 3.025633 7.282744 11 12 13 14 15 11 C 0.000000 12 C 4.673233 0.000000 13 C 1.522661 3.315052 0.000000 14 C 3.634442 1.521703 2.322024 0.000000 15 C 2.564123 3.648550 1.535147 2.401942 0.000000 16 C 3.762683 2.553674 2.365762 1.543053 1.541396 17 H 3.935971 6.252455 4.700325 5.975632 6.188241 18 H 3.860110 7.819628 5.278202 6.918957 6.311793 19 H 5.980182 1.948502 4.859869 3.224710 5.484156 20 H 2.463484 3.690559 1.921201 3.464786 3.221789 21 H 3.882528 5.291107 3.262090 4.176614 1.946235 22 H 5.334651 4.095564 4.127344 3.253419 2.797767 23 H 1.093543 5.457106 2.148480 4.402215 2.765014 24 H 1.091936 4.992478 2.167768 3.783190 2.895466 25 H 5.544186 1.104566 4.099250 2.133280 4.077577 26 H 4.498708 1.099407 3.147752 2.147463 3.709644 27 H 4.211637 2.141874 3.121059 1.094390 3.006960 28 H 2.708466 4.207787 2.145474 2.751450 1.101978 29 H 4.259154 2.597714 2.784165 2.198180 2.158523 16 17 18 19 20 16 C 0.000000 17 H 6.853514 0.000000 18 H 7.451016 3.253823 0.000000 19 H 4.482476 6.410016 8.484537 0.000000 20 H 3.694635 3.986786 5.527605 4.811730 0.000000 21 H 2.846143 7.726830 7.427416 7.213883 4.577153 22 H 1.957434 8.735771 8.964846 5.928140 5.524174 23 H 4.179354 4.578902 4.109319 6.895751 2.887209 24 H 4.050391 4.154174 3.485493 6.219978 3.432154 25 H 2.689239 7.351119 8.841663 2.369905 4.557273 26 H 2.846409 5.891199 7.708455 2.322377 2.978513 27 H 2.171551 6.467894 7.166406 3.450504 4.449506 28 H 2.142211 6.405594 6.067106 5.946464 4.032773 29 H 1.099621 7.165806 8.055164 4.512972 3.584692 21 22 23 24 25 21 H 0.000000 22 H 2.857185 0.000000 23 H 3.519685 5.522275 0.000000 24 H 4.233628 5.480122 1.802184 0.000000 25 H 5.457879 3.750727 6.236077 5.854683 0.000000 26 H 5.263238 4.517141 5.193361 5.039944 1.786878 27 H 4.685197 3.384933 5.025910 4.081745 2.526566 28 H 2.249163 2.975818 2.948490 2.610250 4.635648 29 H 3.048909 2.255946 4.560750 4.768121 2.553942 26 27 28 29 26 H 0.000000 27 H 3.043373 0.000000 28 H 4.483089 2.972727 0.000000 29 H 2.557837 3.018180 3.033868 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.295781 0.062963 0.004486 2 8 0 -1.701434 0.184335 -0.232733 3 8 0 -3.774787 1.495207 -0.582373 4 8 0 -3.333089 0.209493 1.635015 5 8 0 2.691109 3.078646 0.107334 6 8 0 0.594669 -0.292975 -1.551733 7 8 0 1.532499 -2.677712 -0.576926 8 8 0 4.035301 -1.083426 0.833546 9 8 0 1.044123 0.684828 0.534382 10 8 0 -4.036887 -1.082862 -0.548911 11 6 0 -0.805581 -0.804362 0.343841 12 6 0 2.967432 1.822989 -0.493121 13 6 0 0.591268 -0.464130 -0.157710 14 6 0 2.487159 0.730422 0.450921 15 6 0 1.655723 -1.509467 0.204068 16 6 0 2.940770 -0.679114 0.016803 17 1 0 -3.264260 2.224266 -0.179779 18 1 0 -4.221368 -0.027382 1.965306 19 1 0 2.947032 3.771212 -0.519063 20 1 0 -0.148268 0.301459 -1.757076 21 1 0 2.056624 -3.378569 -0.161400 22 1 0 4.416476 -1.889210 0.452126 23 1 0 -1.085481 -1.799577 -0.012583 24 1 0 -0.853194 -0.749243 1.433345 25 1 0 4.051686 1.678384 -0.646580 26 1 0 2.462141 1.705193 -1.462399 27 1 0 2.860691 0.944019 1.457172 28 1 0 1.563114 -1.724746 1.280838 29 1 0 3.218856 -0.702545 -1.046816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8073316 0.2454996 0.2098222 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1426.4418906043 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84807601 A.U. after 12 cycles Convg = 0.4774D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006398806 RMS 0.001132985 Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00239 0.00366 0.00983 0.01117 Eigenvalues --- 0.01308 0.01332 0.01384 0.02479 0.03028 Eigenvalues --- 0.03756 0.04491 0.04787 0.04824 0.05263 Eigenvalues --- 0.05295 0.05324 0.05488 0.05524 0.05607 Eigenvalues --- 0.05745 0.05959 0.06026 0.06088 0.06265 Eigenvalues --- 0.06384 0.07529 0.10221 0.10749 0.11007 Eigenvalues --- 0.11416 0.12677 0.13596 0.13636 0.14053 Eigenvalues --- 0.14290 0.15129 0.15604 0.16002 0.16007 Eigenvalues --- 0.16013 0.16047 0.16171 0.16299 0.18257 Eigenvalues --- 0.19075 0.19752 0.21340 0.22030 0.22078 Eigenvalues --- 0.23140 0.24162 0.25495 0.26984 0.27446 Eigenvalues --- 0.27846 0.28030 0.34138 0.34250 0.34312 Eigenvalues --- 0.34346 0.34434 0.34625 0.34769 0.38240 Eigenvalues --- 0.38592 0.40896 0.41093 0.41518 0.42071 Eigenvalues --- 0.50962 0.51130 0.51301 0.51385 0.52698 Eigenvalues --- 0.70824 0.76949 0.82423 0.94387 0.99948 Eigenvalues --- 1.030501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.745 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.93509 0.06491 Cosine: 0.745 > 0.500 Length: 1.343 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04011900 RMS(Int)= 0.00052048 Iteration 2 RMS(Cart)= 0.00092061 RMS(Int)= 0.00006144 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05467 -0.00476 -0.00130 -0.00188 -0.00318 3.05149 R2 3.06181 -0.00640 -0.00138 -0.00270 -0.00409 3.05772 R3 3.09447 -0.00632 -0.00163 -0.00232 -0.00395 3.09052 R4 2.78271 -0.00098 0.00004 -0.00007 -0.00003 2.78268 R5 2.74662 -0.00184 -0.00112 -0.00031 -0.00143 2.74519 R6 1.84599 -0.00393 -0.00037 -0.00279 -0.00316 1.84283 R7 1.84598 -0.00409 -0.00036 -0.00321 -0.00358 1.84241 R8 2.68153 0.00086 0.00014 0.00178 0.00192 2.68345 R9 1.82974 0.00049 0.00002 0.00050 0.00052 1.83026 R10 2.65411 -0.00002 -0.00001 0.00063 0.00062 2.65473 R11 1.83942 -0.00017 -0.00005 -0.00022 -0.00027 1.83915 R12 2.66574 0.00090 0.00011 0.00244 0.00255 2.66829 R13 1.83076 0.00026 0.00004 0.00009 0.00013 1.83089 R14 2.69147 -0.00099 0.00012 -0.00222 -0.00210 2.68938 R15 1.83222 0.00011 0.00004 -0.00017 -0.00013 1.83209 R16 2.67526 0.00173 -0.00008 0.00545 0.00531 2.68057 R17 2.73286 0.00047 -0.00035 0.00179 0.00128 2.73414 R18 2.87741 0.00121 0.00046 0.00090 0.00136 2.87877 R19 2.06650 0.00010 0.00009 -0.00003 0.00006 2.06655 R20 2.06346 -0.00014 0.00004 0.00020 0.00024 2.06370 R21 2.87560 -0.00026 0.00010 -0.00187 -0.00177 2.87383 R22 2.08733 -0.00044 -0.00002 -0.00089 -0.00091 2.08641 R23 2.07758 -0.00011 -0.00010 0.00032 0.00021 2.07779 R24 2.90101 -0.00038 -0.00003 0.00069 0.00078 2.90179 R25 2.91595 -0.00027 0.00001 -0.00503 -0.00506 2.91089 R26 2.06810 0.00029 -0.00007 0.00097 0.00090 2.06900 R27 2.91282 -0.00050 0.00075 -0.00438 -0.00350 2.90932 R28 2.08244 -0.00069 -0.00004 -0.00167 -0.00171 2.08073 R29 2.07798 -0.00077 -0.00002 -0.00165 -0.00166 2.07632 A1 1.74372 0.00119 0.00059 0.00228 0.00287 1.74660 A2 1.73339 0.00188 0.00050 0.00416 0.00466 1.73805 A3 2.09402 -0.00132 -0.00046 -0.00363 -0.00408 2.08993 A4 1.84920 0.00041 0.00019 0.00210 0.00229 1.85149 A5 1.98551 -0.00050 -0.00051 -0.00045 -0.00096 1.98455 A6 2.01791 -0.00106 -0.00010 -0.00300 -0.00310 2.01481 A7 2.09283 0.00059 0.00122 0.00155 0.00277 2.09560 A8 1.93473 0.00092 0.00096 0.00689 0.00784 1.94257 A9 1.91314 0.00107 0.00085 0.00484 0.00568 1.91882 A10 1.88358 0.00002 -0.00003 0.00040 0.00037 1.88395 A11 1.85663 -0.00088 -0.00064 -0.00349 -0.00414 1.85250 A12 1.89062 -0.00091 0.00015 -0.00564 -0.00549 1.88513 A13 1.88857 -0.00125 0.00007 -0.00642 -0.00635 1.88223 A14 1.89290 0.00026 0.00044 0.00878 0.00864 1.90154 A15 1.85748 0.00198 0.00065 0.00473 0.00539 1.86287 A16 1.90924 -0.00033 0.00053 -0.00099 -0.00046 1.90878 A17 1.91197 -0.00107 -0.00038 -0.00223 -0.00262 1.90936 A18 1.90795 -0.00022 0.00006 -0.00111 -0.00105 1.90690 A19 1.93626 -0.00036 -0.00038 0.00094 0.00056 1.93682 A20 1.93905 0.00007 -0.00043 -0.00114 -0.00157 1.93748 A21 1.88742 0.00100 0.00002 0.00258 0.00260 1.89002 A22 1.94527 -0.00045 -0.00005 0.00136 0.00130 1.94657 A23 1.95884 -0.00039 -0.00005 -0.00271 -0.00276 1.95608 A24 1.87759 0.00041 -0.00002 0.00300 0.00297 1.88056 A25 1.90177 -0.00063 0.00014 -0.00477 -0.00463 1.89715 A26 1.89087 0.00009 -0.00004 0.00063 0.00059 1.89146 A27 1.96660 -0.00056 0.00028 -0.00444 -0.00416 1.96244 A28 1.93519 -0.00006 -0.00011 -0.00102 -0.00113 1.93407 A29 1.89147 -0.00043 -0.00064 -0.00480 -0.00543 1.88605 A30 1.88995 0.00105 0.00000 0.00452 0.00454 1.89449 A31 1.78813 -0.00028 0.00107 0.00292 0.00390 1.79203 A32 1.98922 0.00026 -0.00052 0.00301 0.00250 1.99172 A33 1.95344 0.00005 0.00039 -0.00039 0.00011 1.95355 A34 1.85539 -0.00041 -0.00001 -0.00087 -0.00112 1.85427 A35 1.86886 0.00018 -0.00017 0.00138 0.00124 1.87010 A36 1.96985 0.00071 0.00010 0.00088 0.00107 1.97092 A37 1.89923 -0.00034 -0.00039 0.00084 0.00040 1.89963 A38 1.91413 -0.00022 0.00009 -0.00188 -0.00175 1.91238 A39 1.95291 0.00047 -0.00090 0.00674 0.00580 1.95871 A40 2.03946 -0.00067 -0.00032 -0.00545 -0.00579 2.03367 A41 1.95180 -0.00014 -0.00029 -0.00145 -0.00169 1.95010 A42 1.75445 0.00048 0.00225 -0.00434 -0.00200 1.75245 A43 1.88076 -0.00034 -0.00031 -0.00310 -0.00343 1.87734 A44 1.86922 0.00025 -0.00023 0.00747 0.00720 1.87642 A45 1.90064 0.00008 -0.00061 0.00625 0.00565 1.90629 A46 2.00214 -0.00019 -0.00075 0.00496 0.00422 2.00636 A47 1.93294 0.00008 -0.00036 0.00257 0.00222 1.93516 A48 1.78527 0.00070 0.00151 -0.00278 -0.00135 1.78392 A49 1.94543 -0.00042 0.00011 -0.00789 -0.00777 1.93767 A50 1.89322 -0.00024 0.00022 -0.00397 -0.00375 1.88947 D1 2.97055 0.00072 -0.00034 0.00687 0.00653 2.97708 D2 1.08312 -0.00043 -0.00080 0.00316 0.00235 1.08548 D3 -1.13173 0.00023 -0.00080 0.00592 0.00512 -1.12660 D4 -0.89994 -0.00087 -0.00160 0.00564 0.00403 -0.89591 D5 0.89353 0.00162 -0.00082 0.01136 0.01054 0.90407 D6 3.12946 0.00021 -0.00116 0.00877 0.00761 3.13707 D7 -2.93812 0.00196 -0.00249 0.02696 0.02448 -2.91365 D8 1.54400 -0.00003 -0.00334 0.02265 0.01931 1.56330 D9 -0.67256 0.00106 -0.00276 0.02370 0.02094 -0.65162 D10 3.06412 -0.00000 0.00076 -0.00831 -0.00755 3.05657 D11 1.00473 -0.00067 0.00003 -0.00911 -0.00907 0.99565 D12 -1.12462 0.00013 0.00047 -0.00565 -0.00519 -1.12980 D13 -3.08090 0.00045 -0.00012 0.00699 0.00687 -3.07403 D14 1.14192 -0.00041 -0.00009 0.00094 0.00086 1.14278 D15 -0.98262 0.00009 0.00004 0.00109 0.00113 -0.98148 D16 -1.27618 -0.00089 0.00483 -0.02433 -0.01953 -1.29571 D17 0.84538 0.00003 0.00495 -0.02236 -0.01741 0.82798 D18 3.04097 0.00001 0.00377 -0.02264 -0.01884 3.02212 D19 -2.88318 0.00060 -0.00302 0.03488 0.03190 -2.85128 D20 1.39128 0.00007 -0.00508 0.03926 0.03415 1.42543 D21 -0.77126 0.00040 -0.00424 0.03463 0.03039 -0.74087 D22 -2.96161 0.00104 -0.00506 0.06294 0.05786 -2.90375 D23 1.33358 0.00023 -0.00611 0.05944 0.05335 1.38693 D24 -0.81644 0.00062 -0.00556 0.05894 0.05339 -0.76306 D25 -1.35713 0.00010 -0.00011 -0.03958 -0.03969 -1.39681 D26 2.77902 -0.00020 -0.00016 -0.03855 -0.03871 2.74032 D27 0.67163 -0.00082 -0.00012 -0.04555 -0.04570 0.62593 D28 1.87334 0.00103 -0.00719 0.07253 0.06537 1.93871 D29 -0.28477 0.00039 -0.00755 0.07227 0.06473 -0.22004 D30 -2.32995 0.00076 -0.00755 0.07421 0.06671 -2.26324 D31 -0.87289 -0.00060 -0.00542 -0.01018 -0.01560 -0.88849 D32 1.29306 -0.00062 -0.00514 -0.01334 -0.01846 1.27460 D33 -3.01273 -0.00017 -0.00412 -0.00528 -0.00941 -3.02214 D34 1.18735 -0.00000 -0.00439 -0.00930 -0.01369 1.17366 D35 -2.92988 -0.00003 -0.00411 -0.01246 -0.01656 -2.94644 D36 -0.95249 0.00043 -0.00309 -0.00440 -0.00750 -0.95999 D37 -2.95154 -0.00030 -0.00514 -0.01087 -0.01601 -2.96755 D38 -0.78559 -0.00033 -0.00486 -0.01402 -0.01887 -0.80446 D39 1.19180 0.00012 -0.00384 -0.00596 -0.00982 1.18198 D40 1.21500 -0.00026 -0.00655 -0.00754 -0.01400 1.20099 D41 -2.97589 -0.00025 -0.00621 -0.00833 -0.01462 -2.99051 D42 -0.84689 -0.00030 -0.00631 -0.00954 -0.01586 -0.86275 D43 -2.96503 0.00000 -0.00660 -0.00278 -0.00929 -2.97432 D44 -0.87273 0.00000 -0.00627 -0.00356 -0.00991 -0.88264 D45 1.25627 -0.00004 -0.00637 -0.00478 -0.01115 1.24512 D46 -0.91866 -0.00001 -0.00659 -0.00294 -0.00944 -0.92810 D47 1.17364 -0.00001 -0.00625 -0.00372 -0.01006 1.16358 D48 -2.98055 -0.00005 -0.00635 -0.00494 -0.01130 -2.99185 D49 -0.87283 0.00023 0.00788 0.00079 0.00866 -0.86417 D50 1.30420 -0.00003 0.00842 -0.00498 0.00346 1.30766 D51 -3.02541 0.00034 0.00901 0.00039 0.00941 -3.01600 D52 -2.95502 0.00121 0.00731 0.00650 0.01383 -2.94119 D53 -0.77799 0.00095 0.00785 0.00073 0.00862 -0.76936 D54 1.17559 0.00131 0.00844 0.00610 0.01458 1.19017 D55 1.29077 0.00001 0.00691 -0.00207 0.00482 1.29559 D56 -2.81539 -0.00025 0.00745 -0.00784 -0.00038 -2.81578 D57 -0.86182 0.00011 0.00804 -0.00247 0.00557 -0.85624 D58 -2.34344 -0.00003 0.01225 -0.07597 -0.06370 -2.40714 D59 -0.21777 0.00016 0.01190 -0.06881 -0.05687 -0.27464 D60 1.80209 0.00009 0.01305 -0.07831 -0.06523 1.73685 D61 1.79190 -0.00025 0.01171 -0.07543 -0.06372 1.72818 D62 -2.36561 -0.00006 0.01136 -0.06827 -0.05690 -2.42251 D63 -0.34575 -0.00013 0.01251 -0.07777 -0.06526 -0.41101 D64 -0.32869 -0.00015 0.01208 -0.07576 -0.06370 -0.39239 D65 1.79699 0.00005 0.01173 -0.06859 -0.05688 1.74011 D66 -2.46634 -0.00002 0.01288 -0.07810 -0.06524 -2.53158 D67 -1.52225 0.00081 -0.01151 0.05283 0.04133 -1.48092 D68 2.70632 0.00037 -0.01136 0.04465 0.03330 2.73963 D69 0.64892 0.00059 -0.01235 0.05667 0.04434 0.69325 D70 2.64430 0.00024 -0.01182 0.05042 0.03859 2.68288 D71 0.58969 -0.00021 -0.01167 0.04224 0.03056 0.62024 D72 -1.46772 0.00002 -0.01266 0.05425 0.04159 -1.42613 D73 0.68184 0.00033 -0.01233 0.05315 0.04081 0.72265 D74 -1.37277 -0.00011 -0.01218 0.04497 0.03278 -1.33999 D75 2.85301 0.00011 -0.01317 0.05698 0.04381 2.89682 Item Value Threshold Converged? Maximum Force 0.006399 0.002500 NO RMS Force 0.001133 0.001667 YES Maximum Displacement 0.174100 0.010000 NO RMS Displacement 0.039949 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.614779 0.000000 3 O 1.618077 2.477828 0.000000 4 O 1.635435 2.482219 2.599803 0.000000 5 O 6.741801 5.311463 6.747739 6.868968 0.000000 6 O 4.212706 2.704346 4.835117 5.098588 4.383238 7 O 5.597604 4.350254 6.768806 6.091311 5.936056 8 O 7.482983 5.986483 8.364590 7.559474 4.420615 9 O 4.419656 2.894384 5.014248 4.561032 2.931725 10 O 1.472532 2.671192 2.588903 2.629069 7.976049 11 C 2.658660 1.452691 3.868363 3.021124 5.251134 12 C 6.576945 5.009684 6.814287 6.884311 1.420020 13 C 3.928872 2.388598 4.810071 4.379208 4.157376 14 C 5.847509 4.290460 6.410202 5.975111 2.384243 15 C 5.202763 3.790989 6.261770 5.477488 4.711520 16 C 6.280103 4.729113 7.086291 6.549985 3.768185 17 H 2.171538 2.575274 0.975183 2.722406 6.078646 18 H 2.170890 3.349837 3.012278 0.974960 7.826380 19 H 7.336354 5.935163 7.173044 7.571487 0.968531 20 H 3.612088 2.184949 4.006243 4.663766 4.494603 21 H 6.363244 5.182268 7.614356 6.712944 6.507659 22 H 7.991698 6.513718 8.938494 8.167306 5.237904 23 H 2.887239 2.088001 4.287405 3.435674 6.196858 24 H 2.944982 2.087273 4.201091 2.676238 5.380677 25 H 7.602359 6.012738 7.893966 7.902895 2.094327 26 H 6.249872 4.685396 6.392739 6.812151 2.097373 27 H 6.368792 4.911138 6.964661 6.222113 2.541005 28 H 5.329263 4.070705 6.504454 5.279879 5.052004 29 H 6.613166 5.036454 7.313546 7.120819 3.991125 6 7 8 9 10 6 O 0.000000 7 O 2.738898 0.000000 8 O 4.252035 3.262524 0.000000 9 O 2.346693 3.583009 3.511664 0.000000 10 O 4.796728 5.800934 8.194378 5.485402 0.000000 11 C 2.411450 3.146662 4.888794 2.389030 3.358312 12 C 3.441130 4.760346 3.335337 2.459594 7.635693 13 C 1.404824 2.447853 3.644749 1.418496 4.679971 14 C 2.970196 3.686877 2.416944 1.446843 6.847794 15 C 2.381001 1.412000 2.498888 2.307814 5.754688 16 C 2.843188 2.511034 1.423156 2.390147 7.004060 17 H 4.831072 6.893311 8.107564 4.639591 3.416028 18 H 5.976769 6.827665 8.426088 5.521053 2.726305 19 H 4.903889 6.638950 5.131747 3.770152 8.565185 20 H 0.973236 3.611001 5.112604 2.615606 4.277263 21 H 3.686293 0.968866 3.173487 4.248694 6.514323 22 H 4.571697 3.154206 0.969501 4.262229 8.564418 23 H 2.724203 2.834780 5.251118 3.324420 3.073938 24 H 3.350577 3.673392 4.959407 2.557640 3.762457 25 H 4.175613 5.071101 3.083300 3.382195 8.600540 26 H 2.851442 4.626043 3.895345 2.652548 7.219298 27 H 3.981742 4.330015 2.439684 2.055784 7.436489 28 H 3.312609 2.087452 2.615786 2.585771 5.918358 29 H 2.663752 2.641706 2.084958 2.987333 7.247489 11 12 13 14 15 11 C 0.000000 12 C 4.710420 0.000000 13 C 1.523379 3.358490 0.000000 14 C 3.637016 1.520765 2.332054 0.000000 15 C 2.567151 3.666220 1.535559 2.397112 0.000000 16 C 3.761660 2.551565 2.362689 1.540377 1.539546 17 H 3.943667 6.314589 4.713872 6.000215 6.201386 18 H 3.857257 7.857963 5.281626 6.925397 6.309783 19 H 6.013517 1.949844 4.899434 3.226413 5.498322 20 H 2.452452 3.800526 1.918558 3.506253 3.216253 21 H 3.878065 5.319243 3.261053 4.172891 1.943806 22 H 5.363064 4.041225 4.135824 3.246147 2.818659 23 H 1.093573 5.501588 2.148367 4.406609 2.770918 24 H 1.092063 5.008550 2.168898 3.776728 2.894925 25 H 5.579267 1.104083 4.142501 2.134339 4.096171 26 H 4.565844 1.099520 3.210443 2.143313 3.744338 27 H 4.182195 2.141698 3.108205 1.094866 2.972666 28 H 2.706257 4.200816 2.142598 2.733352 1.101075 29 H 4.234355 2.600964 2.754291 2.189556 2.153461 16 17 18 19 20 16 C 0.000000 17 H 6.863169 0.000000 18 H 7.451674 3.276353 0.000000 19 H 4.482873 6.482011 8.523875 0.000000 20 H 3.694087 4.011186 5.530773 4.938868 0.000000 21 H 2.852027 7.736133 7.403310 7.240287 4.569675 22 H 1.952145 8.759981 9.008352 5.879112 5.500790 23 H 4.180621 4.582440 4.095843 6.937813 2.862417 24 H 4.049074 4.164453 3.484407 6.228215 3.428558 25 H 2.694830 7.413863 8.872639 2.372307 4.669192 26 H 2.836222 5.974037 7.781034 2.321073 3.115548 27 H 2.168266 6.481494 7.140689 3.459806 4.481039 28 H 2.145385 6.411709 6.057713 5.932375 4.024632 29 H 1.098741 7.139155 8.029744 4.517075 3.546553 21 22 23 24 25 21 H 0.000000 22 H 2.879778 0.000000 23 H 3.519018 5.551795 0.000000 24 H 4.217667 5.526027 1.801343 0.000000 25 H 5.490680 3.676977 6.280637 5.864598 0.000000 26 H 5.316375 4.443981 5.271253 5.086305 1.786955 27 H 4.642619 3.397140 4.994460 4.037879 2.523948 28 H 2.235078 3.041090 2.950572 2.604081 4.624321 29 H 3.083367 2.235112 4.543287 4.746560 2.593980 26 27 28 29 26 H 0.000000 27 H 3.041617 0.000000 28 H 4.497989 2.914165 0.000000 29 H 2.532014 3.024285 3.037094 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.304286 0.072870 0.005359 2 8 0 -1.711791 0.187268 -0.236270 3 8 0 -3.786909 1.487446 -0.614498 4 8 0 -3.346669 0.252249 1.630375 5 8 0 2.728993 3.079196 0.121259 6 8 0 0.583040 -0.352478 -1.561380 7 8 0 1.530506 -2.699674 -0.515176 8 8 0 4.046126 -1.086668 0.793996 9 8 0 1.043635 0.707454 0.481012 10 8 0 -4.041819 -1.087231 -0.522428 11 6 0 -0.813854 -0.789652 0.355039 12 6 0 3.017678 1.822210 -0.472966 13 6 0 0.583264 -0.470404 -0.161514 14 6 0 2.489816 0.728880 0.442849 15 6 0 1.648261 -1.505435 0.228915 16 6 0 2.930292 -0.681928 0.008839 17 1 0 -3.279341 2.230505 -0.238706 18 1 0 -4.226087 0.003033 1.969581 19 1 0 3.011555 3.771933 -0.493824 20 1 0 -0.170309 0.221915 -1.784377 21 1 0 2.034581 -3.388843 -0.057294 22 1 0 4.440278 -1.864963 0.371109 23 1 0 -1.100218 -1.792032 0.024687 24 1 0 -0.856073 -0.709098 1.443308 25 1 0 4.104932 1.668740 -0.588396 26 1 0 2.545628 1.713605 -1.460042 27 1 0 2.836818 0.923888 1.462797 28 1 0 1.553363 -1.687996 1.310595 29 1 0 3.175516 -0.706276 -1.061911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8070775 0.2441232 0.2083725 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.8022240135 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84872752 A.U. after 11 cycles Convg = 0.9830D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005557178 RMS 0.000857721 Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 2.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00254 0.00361 0.00702 0.01086 Eigenvalues --- 0.01304 0.01337 0.01384 0.02468 0.02990 Eigenvalues --- 0.03733 0.04465 0.04653 0.04811 0.05253 Eigenvalues --- 0.05294 0.05340 0.05520 0.05542 0.05610 Eigenvalues --- 0.05728 0.05948 0.06005 0.06092 0.06274 Eigenvalues --- 0.06355 0.07555 0.10099 0.10769 0.11021 Eigenvalues --- 0.11460 0.12870 0.13565 0.13658 0.14064 Eigenvalues --- 0.14118 0.14389 0.15335 0.15918 0.16003 Eigenvalues --- 0.16007 0.16042 0.16165 0.16705 0.17873 Eigenvalues --- 0.19128 0.19573 0.21296 0.22021 0.22133 Eigenvalues --- 0.22459 0.24058 0.25484 0.26967 0.27446 Eigenvalues --- 0.27751 0.28215 0.34120 0.34245 0.34298 Eigenvalues --- 0.34348 0.34453 0.34605 0.34801 0.38489 Eigenvalues --- 0.38825 0.40718 0.41101 0.41372 0.42048 Eigenvalues --- 0.47683 0.51018 0.51154 0.51302 0.51402 Eigenvalues --- 0.64064 0.76953 0.81758 0.94276 0.99924 Eigenvalues --- 1.024141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.653 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.10128 -1.10128 Cosine: 0.653 > 0.500 Length: 1.531 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03965576 RMS(Int)= 0.00092000 Iteration 2 RMS(Cart)= 0.00184586 RMS(Int)= 0.00027997 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00027997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027997 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05149 -0.00399 -0.00350 -0.00822 -0.01172 3.03977 R2 3.05772 -0.00556 -0.00450 -0.01002 -0.01452 3.04320 R3 3.09052 -0.00554 -0.00435 -0.01080 -0.01515 3.07537 R4 2.78268 -0.00070 -0.00003 -0.00003 -0.00006 2.78262 R5 2.74519 -0.00192 -0.00158 -0.00678 -0.00836 2.73683 R6 1.84283 -0.00250 -0.00348 -0.00313 -0.00661 1.83622 R7 1.84241 -0.00255 -0.00394 -0.00334 -0.00728 1.83513 R8 2.68345 0.00001 0.00211 -0.00088 0.00123 2.68468 R9 1.83026 0.00021 0.00057 0.00001 0.00058 1.83084 R10 2.65473 0.00039 0.00069 0.00236 0.00304 2.65777 R11 1.83915 0.00010 -0.00030 0.00047 0.00017 1.83932 R12 2.66829 0.00014 0.00281 0.00000 0.00281 2.67111 R13 1.83089 0.00018 0.00014 0.00026 0.00040 1.83129 R14 2.68938 -0.00060 -0.00231 -0.00088 -0.00319 2.68618 R15 1.83209 0.00003 -0.00014 -0.00016 -0.00030 1.83179 R16 2.68057 0.00036 0.00584 -0.00124 0.00465 2.68522 R17 2.73414 -0.00027 0.00141 -0.00274 -0.00156 2.73258 R18 2.87877 0.00009 0.00149 -0.00297 -0.00148 2.87729 R19 2.06655 0.00013 0.00006 0.00079 0.00085 2.06740 R20 2.06370 -0.00012 0.00026 0.00011 0.00037 2.06407 R21 2.87383 -0.00050 -0.00195 -0.00355 -0.00550 2.86833 R22 2.08641 -0.00034 -0.00101 -0.00107 -0.00207 2.08434 R23 2.07779 0.00022 0.00024 0.00161 0.00185 2.07964 R24 2.90179 -0.00043 0.00086 -0.00247 -0.00142 2.90037 R25 2.91089 -0.00010 -0.00557 -0.00120 -0.00695 2.90394 R26 2.06900 0.00043 0.00099 0.00198 0.00298 2.07197 R27 2.90932 -0.00090 -0.00385 -0.00469 -0.00839 2.90093 R28 2.08073 -0.00011 -0.00188 0.00074 -0.00114 2.07959 R29 2.07632 -0.00026 -0.00183 0.00015 -0.00168 2.07464 A1 1.74660 0.00067 0.00316 0.00257 0.00569 1.75229 A2 1.73805 0.00115 0.00513 0.00407 0.00916 1.74721 A3 2.08993 -0.00072 -0.00450 -0.00294 -0.00742 2.08251 A4 1.85149 0.00025 0.00252 0.00198 0.00446 1.85596 A5 1.98455 -0.00034 -0.00106 -0.00200 -0.00305 1.98150 A6 2.01481 -0.00067 -0.00341 -0.00221 -0.00561 2.00920 A7 2.09560 0.00012 0.00305 0.00352 0.00657 2.10216 A8 1.94257 0.00035 0.00864 0.00633 0.01497 1.95754 A9 1.91882 0.00028 0.00626 0.00193 0.00819 1.92701 A10 1.88395 -0.00020 0.00041 -0.00272 -0.00232 1.88164 A11 1.85250 0.00040 -0.00455 0.00778 0.00322 1.85572 A12 1.88513 -0.00062 -0.00605 -0.00383 -0.00987 1.87525 A13 1.88223 -0.00033 -0.00699 0.00183 -0.00515 1.87707 A14 1.90154 -0.00004 0.00952 0.00161 0.00889 1.91043 A15 1.86287 0.00056 0.00593 -0.00104 0.00489 1.86775 A16 1.90878 0.00003 -0.00050 0.00388 0.00337 1.91215 A17 1.90936 -0.00036 -0.00288 0.00034 -0.00255 1.90681 A18 1.90690 -0.00003 -0.00115 0.00009 -0.00108 1.90583 A19 1.93682 -0.00017 0.00062 -0.00185 -0.00124 1.93558 A20 1.93748 -0.00000 -0.00173 -0.00130 -0.00303 1.93446 A21 1.89002 0.00069 0.00286 0.00213 0.00499 1.89500 A22 1.94657 -0.00035 0.00143 -0.00287 -0.00146 1.94511 A23 1.95608 -0.00025 -0.00304 0.00069 -0.00234 1.95374 A24 1.88056 0.00006 0.00327 -0.00244 0.00083 1.88139 A25 1.89715 -0.00021 -0.00510 0.00169 -0.00340 1.89375 A26 1.89146 0.00008 0.00065 0.00076 0.00141 1.89286 A27 1.96244 -0.00040 -0.00458 -0.00350 -0.00798 1.95447 A28 1.93407 -0.00004 -0.00124 -0.00038 -0.00177 1.93229 A29 1.88605 0.00020 -0.00598 0.00592 0.00003 1.88607 A30 1.89449 0.00048 0.00500 -0.00172 0.00352 1.89801 A31 1.79203 -0.00002 0.00429 0.00467 0.00837 1.80040 A32 1.99172 -0.00023 0.00275 -0.00490 -0.00191 1.98981 A33 1.95355 -0.00044 0.00012 -0.00801 -0.00739 1.94615 A34 1.85427 -0.00013 -0.00124 0.00151 -0.00085 1.85342 A35 1.87010 0.00030 0.00137 0.00654 0.00815 1.87826 A36 1.97092 0.00073 0.00118 0.00244 0.00407 1.97499 A37 1.89963 -0.00009 0.00044 0.00195 0.00214 1.90177 A38 1.91238 -0.00039 -0.00193 -0.00427 -0.00601 1.90637 A39 1.95871 0.00026 0.00639 -0.00004 0.00676 1.96547 A40 2.03367 -0.00043 -0.00637 -0.00482 -0.01094 2.02274 A41 1.95010 -0.00022 -0.00187 -0.00534 -0.00732 1.94279 A42 1.75245 0.00018 -0.00220 0.00496 0.00214 1.75459 A43 1.87734 0.00011 -0.00377 0.00680 0.00298 1.88031 A44 1.87642 0.00017 0.00793 0.00036 0.00833 1.88475 A45 1.90629 0.00035 0.00622 0.00544 0.01220 1.91848 A46 2.00636 -0.00024 0.00465 -0.00493 -0.00002 2.00634 A47 1.93516 -0.00003 0.00244 -0.00119 0.00106 1.93622 A48 1.78392 0.00025 -0.00149 0.00293 0.00037 1.78428 A49 1.93767 -0.00009 -0.00855 0.00300 -0.00552 1.93215 A50 1.88947 -0.00022 -0.00413 -0.00472 -0.00864 1.88083 D1 2.97708 0.00049 0.00719 0.00515 0.01238 2.98946 D2 1.08548 -0.00021 0.00259 0.00149 0.00404 1.08952 D3 -1.12660 0.00016 0.00564 0.00285 0.00850 -1.11811 D4 -0.89591 -0.00042 0.00444 0.00243 0.00685 -0.88905 D5 0.90407 0.00111 0.01161 0.00815 0.01977 0.92384 D6 3.13707 0.00019 0.00839 0.00541 0.01380 -3.13231 D7 -2.91365 0.00146 0.02696 0.02095 0.04794 -2.86571 D8 1.56330 0.00029 0.02126 0.01636 0.03759 1.60089 D9 -0.65162 0.00101 0.02306 0.01896 0.04202 -0.60960 D10 3.05657 -0.00005 -0.00831 -0.00766 -0.01596 3.04061 D11 0.99565 -0.00034 -0.00999 -0.00923 -0.01923 0.97642 D12 -1.12980 -0.00013 -0.00571 -0.01030 -0.01601 -1.14582 D13 -3.07403 0.00011 0.00756 -0.00156 0.00601 -3.06803 D14 1.14278 -0.00019 0.00094 0.00178 0.00272 1.14550 D15 -0.98148 0.00014 0.00125 0.00237 0.00362 -0.97786 D16 -1.29571 -0.00018 -0.02151 0.02284 0.00103 -1.29468 D17 0.82798 0.00013 -0.01917 0.01789 -0.00127 0.82670 D18 3.02212 -0.00005 -0.02075 0.01560 -0.00486 3.01727 D19 -2.85128 0.00029 0.03513 0.02338 0.05834 -2.79294 D20 1.42543 0.00015 0.03761 0.02021 0.05806 1.48349 D21 -0.74087 0.00046 0.03346 0.02832 0.06172 -0.67915 D22 -2.90375 0.00055 0.06372 0.03267 0.09605 -2.80770 D23 1.38693 0.00015 0.05875 0.02830 0.08740 1.47433 D24 -0.76306 0.00065 0.05879 0.03933 0.09812 -0.66494 D25 -1.39681 -0.00031 -0.04371 -0.02043 -0.06413 -1.46094 D26 2.74032 -0.00033 -0.04263 -0.01639 -0.05905 2.68126 D27 0.62593 -0.00027 -0.05033 -0.01241 -0.06298 0.56295 D28 1.93871 0.00065 0.07199 0.00194 0.07403 2.01274 D29 -0.22004 0.00011 0.07129 0.00283 0.07409 -0.14594 D30 -2.26324 0.00047 0.07347 0.00384 0.07750 -2.18574 D31 -0.88849 -0.00016 -0.01718 -0.01228 -0.02947 -0.91796 D32 1.27460 -0.00036 -0.02033 -0.01811 -0.03826 1.23634 D33 -3.02214 -0.00022 -0.01036 -0.01621 -0.02675 -3.04890 D34 1.17366 0.00017 -0.01508 -0.00823 -0.02331 1.15034 D35 -2.94644 -0.00003 -0.01823 -0.01406 -0.03210 -2.97854 D36 -0.95999 0.00011 -0.00826 -0.01216 -0.02060 -0.98060 D37 -2.96755 0.00003 -0.01763 -0.01103 -0.02866 -2.99622 D38 -0.80446 -0.00017 -0.02078 -0.01685 -0.03745 -0.84192 D39 1.18198 -0.00003 -0.01081 -0.01496 -0.02595 1.15603 D40 1.20099 -0.00001 -0.01542 0.03327 0.01825 1.21924 D41 -2.99051 0.00002 -0.01610 0.03120 0.01470 -2.97581 D42 -0.86275 -0.00005 -0.01747 0.02877 0.01128 -0.85147 D43 -2.97432 -0.00000 -0.01023 0.02965 0.01983 -2.95449 D44 -0.88264 0.00003 -0.01091 0.02757 0.01628 -0.86636 D45 1.24512 -0.00004 -0.01228 0.02515 0.01286 1.25798 D46 -0.92810 0.00001 -0.01039 0.03012 0.02013 -0.90797 D47 1.16358 0.00004 -0.01108 0.02804 0.01658 1.18016 D48 -2.99185 -0.00003 -0.01244 0.02562 0.01316 -2.97868 D49 -0.86417 0.00013 0.00954 0.01992 0.02943 -0.83473 D50 1.30766 -0.00013 0.00381 0.01724 0.02112 1.32878 D51 -3.01600 0.00017 0.01037 0.02194 0.03218 -2.98382 D52 -2.94119 0.00051 0.01523 0.01899 0.03434 -2.90684 D53 -0.76936 0.00025 0.00950 0.01631 0.02603 -0.74333 D54 1.19017 0.00055 0.01606 0.02101 0.03709 1.22726 D55 1.29559 0.00007 0.00531 0.02053 0.02584 1.32143 D56 -2.81578 -0.00020 -0.00042 0.01784 0.01753 -2.79824 D57 -0.85624 0.00010 0.00614 0.02254 0.02859 -0.82765 D58 -2.40714 0.00004 -0.07015 0.00931 -0.06072 -2.46786 D59 -0.27464 0.00006 -0.06263 0.00777 -0.05467 -0.32931 D60 1.73685 -0.00010 -0.07184 0.00514 -0.06669 1.67016 D61 1.72818 0.00022 -0.07018 0.01676 -0.05341 1.67477 D62 -2.42251 0.00025 -0.06266 0.01523 -0.04735 -2.46986 D63 -0.41101 0.00008 -0.07187 0.01260 -0.05938 -0.47039 D64 -0.39239 0.00012 -0.07016 0.01566 -0.05460 -0.44699 D65 1.74011 0.00015 -0.06264 0.01413 -0.04854 1.69157 D66 -2.53158 -0.00002 -0.07185 0.01150 -0.06057 -2.59215 D67 -1.48092 0.00061 0.04552 -0.00752 0.03792 -1.44300 D68 2.73963 0.00015 0.03668 -0.01354 0.02292 2.76255 D69 0.69325 0.00022 0.04883 -0.01639 0.03250 0.72575 D70 2.68288 0.00038 0.04250 -0.00841 0.03381 2.71669 D71 0.62024 -0.00008 0.03365 -0.01444 0.01881 0.63905 D72 -1.42613 -0.00001 0.04580 -0.01729 0.02839 -1.39774 D73 0.72265 0.00013 0.04494 -0.01807 0.02686 0.74950 D74 -1.33999 -0.00033 0.03610 -0.02409 0.01185 -1.32814 D75 2.89682 -0.00026 0.04825 -0.02694 0.02143 2.91825 Item Value Threshold Converged? Maximum Force 0.005557 0.002500 NO RMS Force 0.000858 0.001667 YES Maximum Displacement 0.169823 0.010000 NO RMS Displacement 0.039089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608577 0.000000 3 O 1.610393 2.473060 0.000000 4 O 1.627418 2.480901 2.591595 0.000000 5 O 6.785116 5.360243 6.807692 6.914657 0.000000 6 O 4.213882 2.721639 4.845946 5.117111 4.488664 7 O 5.619967 4.375817 6.789315 6.115386 5.956762 8 O 7.478290 5.985854 8.362325 7.572827 4.404748 9 O 4.406662 2.877477 4.992104 4.587739 2.937408 10 O 1.472499 2.659974 2.579753 2.617488 8.015125 11 C 2.654415 1.448267 3.861438 3.029924 5.282773 12 C 6.612090 5.051531 6.859825 6.922842 1.420671 13 C 3.924107 2.388782 4.805777 4.394469 4.201193 14 C 5.838130 4.286274 6.405799 5.981448 2.386638 15 C 5.197110 3.789379 6.255591 5.482626 4.721216 16 C 6.269993 4.724144 7.078089 6.553293 3.767264 17 H 2.172083 2.580504 0.971686 2.735373 6.144441 18 H 2.166520 3.341409 3.025421 0.971107 7.871860 19 H 7.399185 6.000887 7.256907 7.632366 0.968838 20 H 3.614772 2.208684 4.021980 4.688667 4.621249 21 H 6.348285 5.176243 7.603433 6.690124 6.519732 22 H 8.010386 6.529385 8.945272 8.212456 5.185511 23 H 2.880883 2.086907 4.277559 3.432112 6.234859 24 H 2.947886 2.081751 4.200431 2.696474 5.387070 25 H 7.630438 6.047521 7.936916 7.930907 2.093028 26 H 6.311888 4.753644 6.458764 6.874812 2.097083 27 H 6.323347 4.873416 6.931880 6.188561 2.542100 28 H 5.310515 4.055422 6.485518 5.272859 5.047571 29 H 6.588607 5.017697 7.289947 7.109735 3.998293 6 7 8 9 10 6 O 0.000000 7 O 2.733137 0.000000 8 O 4.260367 3.230199 0.000000 9 O 2.343787 3.591258 3.534422 0.000000 10 O 4.769750 5.813993 8.178268 5.463748 0.000000 11 C 2.410623 3.165350 4.887420 2.393360 3.345124 12 C 3.538631 4.780553 3.312768 2.450334 7.666004 13 C 1.406433 2.453963 3.648997 1.420956 4.660795 14 C 3.011758 3.682516 2.422921 1.446019 6.830763 15 C 2.381675 1.413489 2.493665 2.316781 5.740053 16 C 2.857886 2.499939 1.421466 2.385748 6.984985 17 H 4.859133 6.923362 8.120238 4.631116 3.411802 18 H 5.976361 6.823339 8.418242 5.539012 2.707429 19 H 5.020273 6.665845 5.106761 3.769250 8.625041 20 H 0.973327 3.609180 5.125125 2.613470 4.244597 21 H 3.684662 0.969078 3.158267 4.251987 6.491821 22 H 4.562697 3.157458 0.969341 4.278982 8.576872 23 H 2.711394 2.864194 5.252472 3.330555 3.055807 24 H 3.351832 3.677151 4.947734 2.575808 3.761277 25 H 4.263214 5.075872 3.042286 3.373119 8.623168 26 H 2.971383 4.675319 3.875814 2.630190 7.279126 27 H 4.007253 4.297125 2.457013 2.062233 7.383142 28 H 3.312546 2.083205 2.627843 2.616729 5.892462 29 H 2.653054 2.628304 2.083546 2.947191 7.213289 11 12 13 14 15 11 C 0.000000 12 C 4.738152 0.000000 13 C 1.522599 3.396694 0.000000 14 C 3.630703 1.517853 2.340753 0.000000 15 C 2.564280 3.677230 1.534810 2.391148 0.000000 16 C 3.754223 2.549502 2.360801 1.536699 1.535105 17 H 3.950963 6.364786 4.724656 6.007836 6.207933 18 H 3.845345 7.890067 5.278304 6.919806 6.291039 19 H 6.055945 1.949084 4.948046 3.226504 5.511411 20 H 2.453696 3.908386 1.922234 3.551090 3.217862 21 H 3.861449 5.341030 3.253811 4.168290 1.938637 22 H 5.390732 3.978145 4.149298 3.235767 2.849500 23 H 1.094022 5.538425 2.147228 4.406408 2.775737 24 H 1.092261 5.011653 2.167472 3.755300 2.879027 25 H 5.595971 1.102987 4.170130 2.131618 4.096032 26 H 4.619616 1.100497 3.264439 2.138980 3.776719 27 H 4.139320 2.141893 3.093637 1.096441 2.939147 28 H 2.694062 4.200208 2.143739 2.727257 1.100471 29 H 4.212144 2.608928 2.729761 2.181653 2.142469 16 17 18 19 20 16 C 0.000000 17 H 6.866702 0.000000 18 H 7.435888 3.312168 0.000000 19 H 4.480221 6.568178 8.587954 0.000000 20 H 3.708235 4.047360 5.540529 5.080713 0.000000 21 H 2.859530 7.736490 7.346786 7.261371 4.565672 22 H 1.947069 8.776584 9.034391 5.807458 5.492998 23 H 4.181144 4.585976 4.064218 6.988458 2.845497 24 H 4.027894 4.179026 3.483629 6.244051 3.438592 25 H 2.688026 7.462362 8.891589 2.370442 4.767043 26 H 2.840877 6.037594 7.839329 2.317277 3.243005 27 H 2.161788 6.465487 7.094290 3.462311 4.513097 28 H 2.147325 6.408375 6.024844 5.930323 4.025936 29 H 1.097852 7.125070 8.000622 4.524323 3.533003 21 22 23 24 25 21 H 0.000000 22 H 2.934937 0.000000 23 H 3.509976 5.590820 0.000000 24 H 4.177065 5.554149 1.800001 0.000000 25 H 5.503360 3.582571 6.306651 5.853570 0.000000 26 H 5.371850 4.379557 5.338722 5.116381 1.787764 27 H 4.601062 3.408055 4.955396 3.972771 2.529347 28 H 2.203975 3.111937 2.942838 2.577200 4.610657 29 H 3.112223 2.202144 4.531652 4.714391 2.614826 26 27 28 29 26 H 0.000000 27 H 3.040327 0.000000 28 H 4.519546 2.870744 0.000000 29 H 2.535309 3.027406 3.034232 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.305879 0.087776 0.011303 2 8 0 -1.719089 0.193215 -0.230562 3 8 0 -3.790800 1.483901 -0.628270 4 8 0 -3.362019 0.280066 1.626346 5 8 0 2.782903 3.079206 0.137308 6 8 0 0.561421 -0.421352 -1.582930 7 8 0 1.541586 -2.715417 -0.466425 8 8 0 4.037832 -1.092775 0.786562 9 8 0 1.035883 0.732578 0.401174 10 8 0 -4.037824 -1.081030 -0.504838 11 6 0 -0.820687 -0.777260 0.359802 12 6 0 3.058709 1.818005 -0.455657 13 6 0 0.572402 -0.479510 -0.177742 14 6 0 2.481581 0.730018 0.431523 15 6 0 1.637226 -1.499554 0.248054 16 6 0 2.916470 -0.683692 0.014704 17 1 0 -3.289640 2.240140 -0.280257 18 1 0 -4.224945 -0.001896 1.971172 19 1 0 3.095879 3.766685 -0.469375 20 1 0 -0.194246 0.141216 -1.827570 21 1 0 2.002853 -3.393109 0.050371 22 1 0 4.467680 -1.821799 0.313935 23 1 0 -1.116922 -1.784714 0.052938 24 1 0 -0.848064 -0.678541 1.447248 25 1 0 4.144080 1.641846 -0.542370 26 1 0 2.610028 1.727211 -1.456424 27 1 0 2.792064 0.912678 1.467099 28 1 0 1.531005 -1.662672 1.331173 29 1 0 3.145058 -0.718847 -1.058511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8058093 0.2433373 0.2075187 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.4957051153 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84925442 A.U. after 12 cycles Convg = 0.4163D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001269597 RMS 0.000265726 Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00188 0.00250 0.00365 0.00651 0.01066 Eigenvalues --- 0.01289 0.01335 0.01384 0.02452 0.03008 Eigenvalues --- 0.03702 0.04342 0.04502 0.04839 0.05237 Eigenvalues --- 0.05292 0.05339 0.05518 0.05563 0.05624 Eigenvalues --- 0.05729 0.05914 0.06004 0.06089 0.06263 Eigenvalues --- 0.06435 0.07593 0.10116 0.10736 0.11052 Eigenvalues --- 0.11479 0.12918 0.13648 0.13691 0.14104 Eigenvalues --- 0.14385 0.14588 0.15412 0.15986 0.16003 Eigenvalues --- 0.16008 0.16125 0.16232 0.16734 0.17958 Eigenvalues --- 0.19146 0.19513 0.21390 0.22076 0.22166 Eigenvalues --- 0.22532 0.24037 0.25494 0.27058 0.27465 Eigenvalues --- 0.27788 0.28241 0.34121 0.34244 0.34314 Eigenvalues --- 0.34354 0.34488 0.34647 0.34805 0.38564 Eigenvalues --- 0.38959 0.40742 0.41124 0.41268 0.42064 Eigenvalues --- 0.46293 0.51025 0.51154 0.51305 0.51427 Eigenvalues --- 0.63529 0.76956 0.82334 0.94209 0.99914 Eigenvalues --- 1.024881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.404 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15642 -0.15642 Cosine: 0.888 > 0.500 Length: 1.127 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02482684 RMS(Int)= 0.00022093 Iteration 2 RMS(Cart)= 0.00034566 RMS(Int)= 0.00004314 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03977 -0.00038 -0.00183 0.00011 -0.00172 3.03805 R2 3.04320 -0.00127 -0.00227 -0.00101 -0.00328 3.03992 R3 3.07537 -0.00126 -0.00237 -0.00079 -0.00316 3.07221 R4 2.78262 0.00005 -0.00001 0.00001 0.00000 2.78262 R5 2.73683 -0.00033 -0.00131 0.00011 -0.00120 2.73563 R6 1.83622 0.00054 -0.00103 0.00072 -0.00031 1.83591 R7 1.83513 0.00073 -0.00114 0.00094 -0.00020 1.83493 R8 2.68468 -0.00033 0.00019 -0.00072 -0.00052 2.68416 R9 1.83084 -0.00008 0.00009 -0.00014 -0.00005 1.83079 R10 2.65777 -0.00053 0.00048 -0.00158 -0.00111 2.65667 R11 1.83932 -0.00018 0.00003 -0.00046 -0.00044 1.83888 R12 2.67111 0.00011 0.00044 0.00051 0.00095 2.67206 R13 1.83129 -0.00012 0.00006 -0.00029 -0.00023 1.83106 R14 2.68618 0.00019 -0.00050 0.00000 -0.00050 2.68568 R15 1.83179 -0.00024 -0.00005 -0.00063 -0.00067 1.83112 R16 2.68522 -0.00034 0.00073 0.00003 0.00078 2.68599 R17 2.73258 0.00014 -0.00024 0.00086 0.00059 2.73317 R18 2.87729 0.00022 -0.00023 0.00086 0.00063 2.87792 R19 2.06740 -0.00002 0.00013 -0.00003 0.00010 2.06751 R20 2.06407 0.00005 0.00006 0.00006 0.00012 2.06420 R21 2.86833 0.00055 -0.00086 0.00157 0.00071 2.86904 R22 2.08434 0.00028 -0.00032 0.00081 0.00049 2.08483 R23 2.07964 -0.00015 0.00029 -0.00030 -0.00002 2.07962 R24 2.90037 -0.00031 -0.00022 -0.00177 -0.00196 2.89841 R25 2.90394 0.00036 -0.00109 0.00076 -0.00036 2.90358 R26 2.07197 0.00001 0.00047 0.00032 0.00079 2.07276 R27 2.90093 0.00013 -0.00131 -0.00086 -0.00216 2.89877 R28 2.07959 0.00020 -0.00018 0.00048 0.00031 2.07989 R29 2.07464 0.00035 -0.00026 0.00089 0.00063 2.07527 A1 1.75229 -0.00021 0.00089 -0.00137 -0.00048 1.75181 A2 1.74721 0.00003 0.00143 0.00037 0.00180 1.74901 A3 2.08251 0.00029 -0.00116 0.00179 0.00063 2.08313 A4 1.85596 -0.00006 0.00070 -0.00045 0.00024 1.85620 A5 1.98150 0.00008 -0.00048 0.00075 0.00027 1.98177 A6 2.00920 -0.00016 -0.00088 -0.00128 -0.00216 2.00704 A7 2.10216 -0.00041 0.00103 -0.00257 -0.00154 2.10062 A8 1.95754 -0.00035 0.00234 -0.00198 0.00036 1.95790 A9 1.92701 -0.00053 0.00128 -0.00374 -0.00246 1.92455 A10 1.88164 0.00007 -0.00036 0.00063 0.00027 1.88190 A11 1.85572 -0.00020 0.00050 -0.00143 -0.00093 1.85479 A12 1.87525 0.00042 -0.00154 0.00210 0.00055 1.87580 A13 1.87707 0.00043 -0.00081 0.00212 0.00131 1.87838 A14 1.91043 0.00034 0.00139 0.00149 0.00256 1.91299 A15 1.86775 -0.00008 0.00076 0.00012 0.00088 1.86863 A16 1.91215 -0.00009 0.00053 -0.00136 -0.00083 1.91131 A17 1.90681 0.00017 -0.00040 0.00134 0.00095 1.90776 A18 1.90583 0.00009 -0.00017 0.00048 0.00031 1.90614 A19 1.93558 -0.00007 -0.00019 -0.00046 -0.00065 1.93493 A20 1.93446 -0.00002 -0.00047 -0.00014 -0.00061 1.93384 A21 1.89500 -0.00020 0.00078 -0.00051 0.00026 1.89527 A22 1.94511 -0.00008 -0.00023 -0.00054 -0.00077 1.94434 A23 1.95374 0.00004 -0.00037 -0.00064 -0.00100 1.95273 A24 1.88139 0.00034 0.00013 0.00361 0.00374 1.88513 A25 1.89375 0.00004 -0.00053 -0.00109 -0.00162 1.89213 A26 1.89286 -0.00012 0.00022 -0.00067 -0.00044 1.89242 A27 1.95447 0.00013 -0.00125 0.00077 -0.00047 1.95400 A28 1.93229 0.00001 -0.00028 0.00093 0.00063 1.93292 A29 1.88607 0.00004 0.00000 -0.00044 -0.00043 1.88564 A30 1.89801 -0.00004 0.00055 0.00055 0.00114 1.89915 A31 1.80040 -0.00013 0.00131 -0.00200 -0.00078 1.79963 A32 1.98981 -0.00002 -0.00030 0.00004 -0.00022 1.98959 A33 1.94615 0.00015 -0.00116 0.00074 -0.00033 1.94582 A34 1.85342 -0.00035 -0.00013 -0.00226 -0.00257 1.85085 A35 1.87826 0.00006 0.00128 0.00066 0.00196 1.88022 A36 1.97499 0.00034 0.00064 0.00337 0.00408 1.97907 A37 1.90177 -0.00028 0.00034 -0.00233 -0.00204 1.89974 A38 1.90637 0.00008 -0.00094 -0.00025 -0.00116 1.90521 A39 1.96547 -0.00015 0.00106 0.00098 0.00211 1.96758 A40 2.02274 0.00002 -0.00171 -0.00016 -0.00183 2.02091 A41 1.94279 0.00006 -0.00114 0.00035 -0.00082 1.94196 A42 1.75459 0.00013 0.00033 -0.00120 -0.00098 1.75361 A43 1.88031 0.00012 0.00047 0.00181 0.00228 1.88259 A44 1.88475 -0.00017 0.00130 -0.00182 -0.00051 1.88424 A45 1.91848 0.00011 0.00191 0.00131 0.00330 1.92178 A46 2.00634 -0.00023 -0.00000 -0.00270 -0.00264 2.00370 A47 1.93622 -0.00002 0.00017 0.00060 0.00072 1.93695 A48 1.78428 -0.00009 0.00006 -0.00319 -0.00331 1.78098 A49 1.93215 0.00016 -0.00086 0.00336 0.00251 1.93466 A50 1.88083 0.00008 -0.00135 0.00056 -0.00076 1.88007 D1 2.98946 0.00004 0.00194 0.00328 0.00522 2.99468 D2 1.08952 0.00014 0.00063 0.00400 0.00463 1.09415 D3 -1.11811 0.00014 0.00133 0.00424 0.00557 -1.11254 D4 -0.88905 0.00034 0.00107 0.00812 0.00919 -0.87986 D5 0.92384 0.00029 0.00309 0.00793 0.01102 0.93486 D6 -3.13231 0.00009 0.00216 0.00644 0.00860 -3.12372 D7 -2.86571 0.00061 0.00750 0.02250 0.03000 -2.83571 D8 1.60089 0.00085 0.00588 0.02395 0.02983 1.63073 D9 -0.60960 0.00090 0.00657 0.02425 0.03082 -0.57878 D10 3.04061 -0.00012 -0.00250 -0.00848 -0.01098 3.02963 D11 0.97642 -0.00014 -0.00301 -0.00839 -0.01140 0.96502 D12 -1.14582 -0.00016 -0.00250 -0.00822 -0.01072 -1.15654 D13 -3.06803 0.00012 0.00094 0.00395 0.00489 -3.06314 D14 1.14550 -0.00012 0.00043 0.00016 0.00059 1.14609 D15 -0.97786 0.00006 0.00057 0.00186 0.00243 -0.97543 D16 -1.29468 0.00007 0.00016 0.00092 0.00104 -1.29365 D17 0.82670 0.00011 -0.00020 0.00281 0.00261 0.82932 D18 3.01727 0.00013 -0.00076 0.00318 0.00246 3.01973 D19 -2.79294 0.00012 0.00913 0.01952 0.02861 -2.76433 D20 1.48349 0.00005 0.00908 0.02048 0.02961 1.51310 D21 -0.67915 0.00022 0.00965 0.02281 0.03246 -0.64670 D22 -2.80770 -0.00001 0.01502 0.02430 0.03926 -2.76844 D23 1.47433 0.00018 0.01367 0.02908 0.04282 1.51714 D24 -0.66494 0.00026 0.01535 0.02987 0.04522 -0.61971 D25 -1.46094 0.00006 -0.01003 -0.00338 -0.01342 -1.47436 D26 2.68126 -0.00002 -0.00924 -0.00545 -0.01470 2.66657 D27 0.56295 0.00009 -0.00985 -0.00468 -0.01457 0.54838 D28 2.01274 0.00026 0.01158 0.01641 0.02801 2.04075 D29 -0.14594 -0.00002 0.01159 0.01329 0.02488 -0.12106 D30 -2.18574 0.00004 0.01212 0.01440 0.02656 -2.15918 D31 -0.91796 0.00010 -0.00461 0.01777 0.01316 -0.90479 D32 1.23634 0.00024 -0.00598 0.01972 0.01376 1.25010 D33 -3.04890 0.00005 -0.00418 0.01762 0.01341 -3.03549 D34 1.15034 -0.00001 -0.00365 0.01648 0.01283 1.16318 D35 -2.97854 0.00013 -0.00502 0.01843 0.01343 -2.96511 D36 -0.98060 -0.00006 -0.00322 0.01633 0.01308 -0.96752 D37 -2.99622 -0.00002 -0.00448 0.01634 0.01185 -2.98436 D38 -0.84192 0.00012 -0.00586 0.01828 0.01245 -0.82947 D39 1.15603 -0.00007 -0.00406 0.01618 0.01210 1.16813 D40 1.21924 -0.00002 0.00285 -0.02211 -0.01920 1.20004 D41 -2.97581 -0.00013 0.00230 -0.02215 -0.01991 -2.99572 D42 -0.85147 -0.00001 0.00176 -0.02189 -0.02013 -0.87160 D43 -2.95449 -0.00004 0.00310 -0.02096 -0.01779 -2.97228 D44 -0.86636 -0.00015 0.00255 -0.02099 -0.01850 -0.88486 D45 1.25798 -0.00002 0.00201 -0.02073 -0.01872 1.23926 D46 -0.90797 0.00002 0.00315 -0.02037 -0.01716 -0.92513 D47 1.18016 -0.00008 0.00259 -0.02041 -0.01787 1.16229 D48 -2.97868 0.00004 0.00206 -0.02014 -0.01809 -2.99677 D49 -0.83473 -0.00002 0.00460 -0.00601 -0.00141 -0.83615 D50 1.32878 0.00000 0.00330 -0.00647 -0.00315 1.32562 D51 -2.98382 -0.00009 0.00503 -0.00838 -0.00337 -2.98718 D52 -2.90684 -0.00013 0.00537 -0.00569 -0.00030 -2.90714 D53 -0.74333 -0.00010 0.00407 -0.00614 -0.00204 -0.74537 D54 1.22726 -0.00019 0.00580 -0.00805 -0.00225 1.22501 D55 1.32143 0.00001 0.00404 -0.00512 -0.00107 1.32036 D56 -2.79824 0.00004 0.00274 -0.00557 -0.00281 -2.80106 D57 -0.82765 -0.00005 0.00447 -0.00748 -0.00303 -0.83068 D58 -2.46786 0.00025 -0.00950 -0.01189 -0.02135 -2.48921 D59 -0.32931 -0.00002 -0.00855 -0.01621 -0.02471 -0.35402 D60 1.67016 0.00009 -0.01043 -0.01583 -0.02625 1.64391 D61 1.67477 0.00010 -0.00835 -0.01333 -0.02167 1.65310 D62 -2.46986 -0.00017 -0.00741 -0.01765 -0.02504 -2.49489 D63 -0.47039 -0.00006 -0.00929 -0.01727 -0.02658 -0.49697 D64 -0.44699 0.00017 -0.00854 -0.01243 -0.02098 -0.46797 D65 1.69157 -0.00010 -0.00759 -0.01676 -0.02434 1.66722 D66 -2.59215 0.00001 -0.00947 -0.01637 -0.02588 -2.61803 D67 -1.44300 0.00000 0.00593 0.01240 0.01832 -1.42468 D68 2.76255 0.00005 0.00359 0.01425 0.01781 2.78035 D69 0.72575 -0.00012 0.00508 0.01173 0.01683 0.74258 D70 2.71669 0.00008 0.00529 0.01210 0.01736 2.73405 D71 0.63905 0.00013 0.00294 0.01395 0.01684 0.65589 D72 -1.39774 -0.00004 0.00444 0.01143 0.01586 -1.38188 D73 0.74950 -0.00005 0.00420 0.01123 0.01543 0.76494 D74 -1.32814 0.00000 0.00185 0.01308 0.01492 -1.31322 D75 2.91825 -0.00017 0.00335 0.01056 0.01394 2.93219 Item Value Threshold Converged? Maximum Force 0.001270 0.002500 YES RMS Force 0.000266 0.001667 YES Maximum Displacement 0.097887 0.010000 NO RMS Displacement 0.024777 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607667 0.000000 3 O 1.608656 2.470529 0.000000 4 O 1.625744 2.480789 2.589100 0.000000 5 O 6.796164 5.369125 6.835571 6.914485 0.000000 6 O 4.204706 2.716100 4.833468 5.114307 4.508420 7 O 5.607430 4.370803 6.775796 6.116785 5.962934 8 O 7.483239 5.991756 8.373180 7.597404 4.411500 9 O 4.418700 2.888054 5.009615 4.605114 2.926598 10 O 1.472500 2.659665 2.578504 2.614256 8.025484 11 C 2.651904 1.447634 3.858230 3.031509 5.275196 12 C 6.637588 5.076470 6.895791 6.941846 1.420394 13 C 3.922510 2.389325 4.804886 4.400356 4.202074 14 C 5.849174 4.297285 6.426779 5.996583 2.386952 15 C 5.192040 3.787816 6.252101 5.490480 4.717971 16 C 6.267949 4.723901 7.079388 6.564807 3.770942 17 H 2.170625 2.574183 0.971522 2.737875 6.169751 18 H 2.163245 3.336349 3.035316 0.971004 7.873161 19 H 7.415461 6.014447 7.289325 7.633446 0.968813 20 H 3.606952 2.202576 4.008178 4.682519 4.639799 21 H 6.320640 5.160148 7.578620 6.675507 6.527947 22 H 8.020185 6.538567 8.952174 8.247658 5.177076 23 H 2.872645 2.085801 4.269403 3.425749 6.231585 24 H 2.950753 2.081928 4.201613 2.704547 5.359827 25 H 7.658278 6.075958 7.974416 7.951062 2.092448 26 H 6.353726 4.794045 6.506143 6.908842 2.096142 27 H 6.330079 4.879668 6.956257 6.199628 2.549232 28 H 5.313263 4.059770 6.491177 5.289528 5.029398 29 H 6.570450 5.002477 7.270937 7.105669 4.009482 6 7 8 9 10 6 O 0.000000 7 O 2.734695 0.000000 8 O 4.252634 3.216191 0.000000 9 O 2.343272 3.591886 3.541401 0.000000 10 O 4.758547 5.789391 8.166966 5.469838 0.000000 11 C 2.410951 3.166173 4.889838 2.394937 3.340591 12 C 3.573594 4.798595 3.306735 2.450626 7.689988 13 C 1.405848 2.455212 3.648990 1.421367 4.653958 14 C 3.021680 3.682099 2.425341 1.446332 6.833737 15 C 2.379984 1.413991 2.490373 2.315553 5.724716 16 C 2.852505 2.497943 1.421202 2.383540 6.972238 17 H 4.842685 6.912740 8.137623 4.648481 3.410637 18 H 5.963597 6.803711 8.428355 5.550223 2.693358 19 H 5.047180 6.678781 5.110144 3.759438 8.644029 20 H 0.973095 3.611122 5.118628 2.611585 4.240692 21 H 3.686969 0.968956 3.158800 4.250924 6.448162 22 H 4.551164 3.165889 0.968985 4.284358 8.572939 23 H 2.718114 2.860617 5.244738 3.331114 3.044267 24 H 3.350959 3.684921 4.958232 2.572107 3.763096 25 H 4.309350 5.106921 3.038487 3.376909 8.650357 26 H 3.018915 4.701510 3.856563 2.636121 7.322933 27 H 4.011108 4.280957 2.464822 2.064251 7.377296 28 H 3.312513 2.083194 2.628735 2.616027 5.883904 29 H 2.635442 2.630603 2.084079 2.934143 7.186844 11 12 13 14 15 11 C 0.000000 12 C 4.750103 0.000000 13 C 1.522930 3.413084 0.000000 14 C 3.630045 1.518228 2.343462 0.000000 15 C 2.563505 3.684732 1.533774 2.386918 0.000000 16 C 3.752566 2.553082 2.358165 1.536508 1.533961 17 H 3.946317 6.396518 4.722763 6.030470 6.206882 18 H 3.833165 7.905918 5.272324 6.927115 6.282066 19 H 6.053761 1.949001 4.953399 3.226756 5.512258 20 H 2.454274 3.942306 1.920922 3.560104 3.215780 21 H 3.848284 5.362511 3.250500 4.170496 1.939363 22 H 5.406523 3.956542 4.155562 3.232118 2.866077 23 H 1.094078 5.554832 2.147790 4.403414 2.769793 24 H 1.092325 5.007146 2.167344 3.746787 2.883393 25 H 5.613165 1.103244 4.193760 2.134925 4.113093 26 H 4.648913 1.100489 3.291892 2.138097 3.790556 27 H 4.126300 2.141035 3.087473 1.096859 2.921728 28 H 2.696493 4.192712 2.144661 2.714026 1.100633 29 H 4.201631 2.623410 2.717764 2.183550 2.141147 16 17 18 19 20 16 C 0.000000 17 H 6.870593 0.000000 18 H 7.434444 3.331843 0.000000 19 H 4.484317 6.594555 8.592596 0.000000 20 H 3.702059 4.025231 5.528879 5.106965 0.000000 21 H 2.870998 7.717517 7.307352 7.277467 4.565767 22 H 1.947464 8.787502 9.055568 5.792377 5.481024 23 H 4.175563 4.577288 4.038004 6.993334 2.856309 24 H 4.029331 4.179228 3.478270 6.220350 3.435162 25 H 2.704249 7.494830 8.906872 2.370124 4.810269 26 H 2.835288 6.075984 7.871609 2.315553 3.292421 27 H 2.161075 6.496702 7.096763 3.468219 4.518271 28 H 2.146062 6.417815 6.023653 5.915300 4.025881 29 H 1.098184 7.106674 7.984415 4.537773 3.513163 21 22 23 24 25 21 H 0.000000 22 H 2.974676 0.000000 23 H 3.486520 5.601400 0.000000 24 H 4.169951 5.583874 1.799721 0.000000 25 H 5.540575 3.562125 6.329579 5.852832 0.000000 26 H 5.401212 4.340527 5.375998 5.129586 1.787679 27 H 4.583594 3.412584 4.934765 3.950190 2.523816 28 H 2.195600 3.143128 2.936519 2.586274 4.607317 29 H 3.137084 2.192064 4.522012 4.707877 2.657011 26 27 28 29 26 H 0.000000 27 H 3.040045 0.000000 28 H 4.522448 2.838531 0.000000 29 H 2.530373 3.033227 3.034235 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.307726 0.089588 0.010147 2 8 0 -1.722030 0.199254 -0.230970 3 8 0 -3.798462 1.467412 -0.659594 4 8 0 -3.370859 0.314736 1.618987 5 8 0 2.795937 3.075193 0.149089 6 8 0 0.550265 -0.431706 -1.578472 7 8 0 1.523739 -2.720431 -0.441529 8 8 0 4.040656 -1.113720 0.753249 9 8 0 1.046223 0.741482 0.388399 10 8 0 -4.032431 -1.094260 -0.481343 11 6 0 -0.821658 -0.757389 0.377146 12 6 0 3.085064 1.817054 -0.443373 13 6 0 0.569730 -0.474092 -0.173398 14 6 0 2.491918 0.724128 0.427665 15 6 0 1.630378 -1.495280 0.256327 16 6 0 2.911412 -0.691067 0.000927 17 1 0 -3.296977 2.232845 -0.333282 18 1 0 -4.223754 0.009026 1.968215 19 1 0 3.115863 3.765799 -0.450337 20 1 0 -0.202113 0.134572 -1.823770 21 1 0 1.962274 -3.399063 0.093282 22 1 0 4.478014 -1.819873 0.254252 23 1 0 -1.120914 -1.771251 0.095123 24 1 0 -0.843141 -0.634298 1.462301 25 1 0 4.172622 1.645226 -0.512929 26 1 0 2.653893 1.729922 -1.452123 27 1 0 2.799871 0.892936 1.466784 28 1 0 1.534493 -1.644905 1.342519 29 1 0 3.120381 -0.728557 -1.076540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8073034 0.2429470 0.2070663 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.3751948957 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84934636 A.U. after 11 cycles Convg = 0.3771D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000828350 RMS 0.000176848 Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00347 0.00366 0.00490 0.01003 Eigenvalues --- 0.01270 0.01330 0.01384 0.02360 0.03007 Eigenvalues --- 0.03341 0.03844 0.04443 0.04839 0.05257 Eigenvalues --- 0.05290 0.05359 0.05517 0.05566 0.05637 Eigenvalues --- 0.05741 0.05901 0.06006 0.06090 0.06255 Eigenvalues --- 0.06335 0.07643 0.10126 0.10795 0.11096 Eigenvalues --- 0.11484 0.12878 0.13681 0.13783 0.14139 Eigenvalues --- 0.14368 0.14904 0.15438 0.15982 0.15998 Eigenvalues --- 0.16006 0.16040 0.16213 0.16779 0.17952 Eigenvalues --- 0.19150 0.19789 0.21407 0.22050 0.22176 Eigenvalues --- 0.22596 0.24056 0.25595 0.27088 0.27580 Eigenvalues --- 0.27776 0.28178 0.34128 0.34244 0.34314 Eigenvalues --- 0.34355 0.34515 0.34647 0.34814 0.38568 Eigenvalues --- 0.38957 0.40946 0.40998 0.41498 0.42101 Eigenvalues --- 0.47059 0.51026 0.51154 0.51304 0.51432 Eigenvalues --- 0.64069 0.76936 0.82003 0.93974 0.99907 Eigenvalues --- 1.026451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24926 -0.03735 -0.39260 0.18069 Cosine: 0.732 > 0.500 Length: 1.260 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01101907 RMS(Int)= 0.00014656 Iteration 2 RMS(Cart)= 0.00017462 RMS(Int)= 0.00002474 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03805 0.00046 -0.00234 0.00127 -0.00106 3.03699 R2 3.03992 -0.00014 -0.00316 0.00024 -0.00292 3.03700 R3 3.07221 -0.00020 -0.00329 0.00039 -0.00290 3.06931 R4 2.78262 0.00019 -0.00001 0.00013 0.00012 2.78274 R5 2.73563 0.00007 -0.00181 0.00090 -0.00091 2.73472 R6 1.83591 0.00068 -0.00091 0.00114 0.00024 1.83615 R7 1.83493 0.00083 -0.00094 0.00141 0.00047 1.83540 R8 2.68416 -0.00017 -0.00022 -0.00035 -0.00056 2.68359 R9 1.83079 -0.00008 0.00002 -0.00013 -0.00011 1.83068 R10 2.65667 -0.00032 0.00026 -0.00177 -0.00151 2.65516 R11 1.83888 0.00002 -0.00002 -0.00022 -0.00024 1.83864 R12 2.67206 -0.00018 0.00037 0.00003 0.00040 2.67246 R13 1.83106 -0.00015 0.00000 -0.00044 -0.00043 1.83063 R14 2.68568 0.00035 -0.00042 0.00080 0.00038 2.68606 R15 1.83112 -0.00016 -0.00021 -0.00056 -0.00077 1.83035 R16 2.68599 -0.00008 0.00022 0.00026 0.00046 2.68645 R17 2.73317 -0.00006 -0.00041 0.00016 -0.00023 2.73294 R18 2.87792 0.00014 -0.00040 0.00173 0.00133 2.87925 R19 2.06751 -0.00003 0.00020 -0.00021 -0.00001 2.06750 R20 2.06420 0.00002 0.00007 0.00005 0.00012 2.06431 R21 2.86904 0.00000 -0.00067 0.00086 0.00019 2.86922 R22 2.08483 0.00005 -0.00015 0.00043 0.00028 2.08511 R23 2.07962 0.00003 0.00035 -0.00021 0.00014 2.07976 R24 2.89841 0.00013 -0.00093 0.00018 -0.00078 2.89763 R25 2.90358 0.00012 -0.00065 0.00072 0.00011 2.90369 R26 2.07276 -0.00006 0.00066 -0.00021 0.00045 2.07322 R27 2.89877 0.00034 -0.00169 0.00212 0.00043 2.89919 R28 2.07989 0.00004 0.00014 -0.00005 0.00009 2.07998 R29 2.07527 -0.00002 0.00010 -0.00005 0.00005 2.07532 A1 1.75181 -0.00024 0.00057 -0.00147 -0.00091 1.75090 A2 1.74901 0.00003 0.00155 0.00075 0.00230 1.75131 A3 2.08313 0.00019 -0.00068 0.00144 0.00076 2.08390 A4 1.85620 -0.00000 0.00059 -0.00028 0.00031 1.85651 A5 1.98177 0.00013 -0.00040 0.00100 0.00059 1.98237 A6 2.00704 -0.00013 -0.00117 -0.00156 -0.00273 2.00431 A7 2.10062 -0.00017 0.00051 -0.00208 -0.00157 2.09905 A8 1.95790 -0.00018 0.00185 -0.00201 -0.00016 1.95774 A9 1.92455 -0.00030 0.00010 -0.00299 -0.00289 1.92166 A10 1.88190 -0.00001 -0.00049 0.00054 0.00005 1.88196 A11 1.85479 0.00008 0.00120 -0.00159 -0.00039 1.85440 A12 1.87580 0.00017 -0.00096 0.00178 0.00082 1.87663 A13 1.87838 0.00015 0.00038 0.00055 0.00093 1.87931 A14 1.91299 0.00004 0.00096 0.00137 0.00250 1.91549 A15 1.86863 0.00006 0.00028 0.00150 0.00178 1.87041 A16 1.91131 0.00001 0.00059 -0.00067 -0.00008 1.91124 A17 1.90776 -0.00002 0.00017 -0.00054 -0.00037 1.90738 A18 1.90614 -0.00005 0.00004 -0.00007 -0.00004 1.90611 A19 1.93493 -0.00005 -0.00053 -0.00057 -0.00109 1.93383 A20 1.93384 0.00005 -0.00051 0.00038 -0.00013 1.93371 A21 1.89527 -0.00031 0.00065 -0.00158 -0.00092 1.89434 A22 1.94434 0.00019 -0.00074 0.00060 -0.00014 1.94420 A23 1.95273 0.00007 -0.00025 0.00072 0.00047 1.95321 A24 1.88513 -0.00022 0.00057 -0.00063 -0.00006 1.88507 A25 1.89213 0.00032 -0.00029 0.00168 0.00139 1.89352 A26 1.89242 -0.00006 0.00008 -0.00078 -0.00071 1.89171 A27 1.95400 0.00009 -0.00106 0.00093 -0.00013 1.95387 A28 1.93292 -0.00001 -0.00001 0.00013 0.00012 1.93304 A29 1.88564 0.00005 0.00088 -0.00112 -0.00025 1.88540 A30 1.89915 -0.00012 0.00021 -0.00055 -0.00034 1.89880 A31 1.79963 0.00001 0.00088 0.00038 0.00129 1.80092 A32 1.98959 -0.00000 -0.00091 0.00029 -0.00063 1.98896 A33 1.94582 -0.00005 -0.00167 0.00022 -0.00150 1.94433 A34 1.85085 0.00009 -0.00062 0.00067 0.00017 1.85102 A35 1.88022 -0.00006 0.00199 -0.00119 0.00078 1.88100 A36 1.97907 -0.00002 0.00169 0.00166 0.00330 1.98237 A37 1.89974 0.00008 -0.00013 -0.00066 -0.00075 1.89898 A38 1.90521 -0.00003 -0.00125 -0.00084 -0.00210 1.90311 A39 1.96758 -0.00007 0.00091 -0.00016 0.00073 1.96831 A40 2.02091 0.00010 -0.00173 -0.00015 -0.00191 2.01900 A41 1.94196 0.00008 -0.00145 0.00126 -0.00020 1.94176 A42 1.75361 -0.00002 0.00057 0.00247 0.00308 1.75669 A43 1.88259 0.00005 0.00182 -0.00052 0.00130 1.88389 A44 1.88424 -0.00015 0.00034 -0.00298 -0.00266 1.88158 A45 1.92178 0.00011 0.00239 -0.00068 0.00165 1.92343 A46 2.00370 -0.00010 -0.00143 -0.00294 -0.00441 1.99929 A47 1.93695 0.00001 0.00000 0.00052 0.00052 1.93746 A48 1.78098 -0.00013 -0.00050 0.00059 0.00022 1.78119 A49 1.93466 0.00002 0.00086 0.00075 0.00158 1.93624 A50 1.88007 0.00009 -0.00134 0.00186 0.00050 1.88057 D1 2.99468 0.00004 0.00274 0.00318 0.00592 3.00060 D2 1.09415 0.00010 0.00159 0.00366 0.00524 1.09939 D3 -1.11254 0.00013 0.00226 0.00416 0.00642 -1.10611 D4 -0.87986 0.00025 0.00301 0.00741 0.01042 -0.86944 D5 0.93486 0.00020 0.00503 0.00762 0.01265 0.94751 D6 -3.12372 0.00012 0.00369 0.00608 0.00977 -3.11395 D7 -2.83571 0.00054 0.01321 0.02268 0.03589 -2.79981 D8 1.63073 0.00079 0.01191 0.02407 0.03599 1.66671 D9 -0.57878 0.00072 0.01280 0.02410 0.03690 -0.54188 D10 3.02963 -0.00012 -0.00476 -0.00862 -0.01337 3.01626 D11 0.96502 -0.00010 -0.00528 -0.00902 -0.01430 0.95072 D12 -1.15654 -0.00016 -0.00513 -0.00872 -0.01385 -1.17038 D13 -3.06314 -0.00020 0.00125 -0.00003 0.00122 -3.06192 D14 1.14609 0.00015 0.00057 0.00139 0.00196 1.14805 D15 -0.97543 0.00004 0.00117 0.00146 0.00263 -0.97280 D16 -1.29365 0.00012 0.00400 0.00041 0.00442 -1.28923 D17 0.82932 0.00001 0.00353 0.00044 0.00397 0.83329 D18 3.01973 0.00003 0.00299 0.00010 0.00308 3.02281 D19 -2.76433 -0.00000 0.01373 0.01155 0.02529 -2.73904 D20 1.51310 0.00000 0.01351 0.00855 0.02205 1.53515 D21 -0.64670 0.00007 0.01568 0.01167 0.02735 -0.61935 D22 -2.76844 -0.00008 0.01968 0.01264 0.03236 -2.73608 D23 1.51714 0.00007 0.01955 0.01416 0.03367 1.55081 D24 -0.61971 0.00002 0.02242 0.01347 0.03589 -0.58382 D25 -1.47436 -0.00005 -0.00976 -0.00094 -0.01070 -1.48506 D26 2.66657 -0.00000 -0.00918 -0.00134 -0.01052 2.65605 D27 0.54838 0.00006 -0.00872 -0.00161 -0.01032 0.53806 D28 2.04075 -0.00004 0.01086 -0.00017 0.01069 2.05144 D29 -0.12106 -0.00004 0.01021 -0.00280 0.00742 -0.11365 D30 -2.15918 -0.00001 0.01099 -0.00159 0.00938 -2.14979 D31 -0.90479 -0.00001 -0.00014 -0.00475 -0.00489 -0.90969 D32 1.25010 0.00000 -0.00134 -0.00386 -0.00521 1.24489 D33 -3.03549 -0.00007 -0.00063 -0.00357 -0.00420 -3.03969 D34 1.16318 0.00000 0.00073 -0.00473 -0.00400 1.15918 D35 -2.96511 0.00002 -0.00046 -0.00385 -0.00432 -2.96943 D36 -0.96752 -0.00005 0.00025 -0.00356 -0.00331 -0.97082 D37 -2.98436 0.00000 -0.00023 -0.00468 -0.00491 -2.98927 D38 -0.82947 0.00002 -0.00142 -0.00380 -0.00522 -0.83469 D39 1.16813 -0.00005 -0.00071 -0.00351 -0.00421 1.16391 D40 1.20004 0.00006 0.00161 0.00808 0.00966 1.20970 D41 -2.99572 0.00013 0.00079 0.01027 0.01109 -2.98463 D42 -0.87160 0.00013 0.00024 0.00983 0.01007 -0.86153 D43 -2.97228 -0.00001 0.00145 0.00751 0.00892 -2.96337 D44 -0.88486 0.00005 0.00063 0.00969 0.01036 -0.87451 D45 1.23926 0.00005 0.00007 0.00926 0.00933 1.24860 D46 -0.92513 -0.00003 0.00169 0.00714 0.00880 -0.91633 D47 1.16229 0.00004 0.00088 0.00933 0.01024 1.17253 D48 -2.99677 0.00003 0.00032 0.00889 0.00922 -2.98756 D49 -0.83615 0.00003 0.00432 0.00489 0.00921 -0.82694 D50 1.32562 0.00010 0.00306 0.00618 0.00924 1.33486 D51 -2.98718 -0.00006 0.00428 0.00377 0.00806 -2.97912 D52 -2.90714 -0.00009 0.00471 0.00413 0.00882 -2.89832 D53 -0.74537 -0.00002 0.00345 0.00542 0.00885 -0.73652 D54 1.22501 -0.00018 0.00466 0.00301 0.00767 1.23268 D55 1.32036 0.00005 0.00434 0.00441 0.00874 1.32910 D56 -2.80106 0.00013 0.00308 0.00570 0.00877 -2.79229 D57 -0.83068 -0.00003 0.00430 0.00329 0.00759 -0.82309 D58 -2.48921 0.00018 -0.00668 0.00962 0.00293 -2.48628 D59 -0.35402 0.00004 -0.00747 0.00618 -0.00131 -0.35533 D60 1.64391 0.00008 -0.00889 0.00892 0.00003 1.64393 D61 1.65310 0.00020 -0.00521 0.00785 0.00264 1.65574 D62 -2.49489 0.00005 -0.00599 0.00441 -0.00159 -2.49649 D63 -0.49697 0.00010 -0.00742 0.00715 -0.00026 -0.49723 D64 -0.46797 0.00013 -0.00529 0.00818 0.00290 -0.46506 D65 1.66722 -0.00001 -0.00608 0.00474 -0.00133 1.66589 D66 -2.61803 0.00003 -0.00750 0.00748 0.00000 -2.61803 D67 -1.42468 -0.00010 0.00513 -0.00718 -0.00205 -1.42672 D68 2.78035 -0.00010 0.00328 -0.00527 -0.00198 2.77837 D69 0.74258 -0.00009 0.00307 -0.00712 -0.00406 0.73852 D70 2.73405 -0.00005 0.00452 -0.00859 -0.00405 2.73000 D71 0.65589 -0.00005 0.00266 -0.00667 -0.00399 0.65191 D72 -1.38188 -0.00004 0.00245 -0.00853 -0.00607 -1.38795 D73 0.76494 -0.00005 0.00216 -0.00807 -0.00590 0.75903 D74 -1.31322 -0.00004 0.00031 -0.00615 -0.00584 -1.31906 D75 2.93219 -0.00004 0.00010 -0.00801 -0.00792 2.92428 Item Value Threshold Converged? Maximum Force 0.000828 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.052618 0.010000 NO RMS Displacement 0.010977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607105 0.000000 3 O 1.607111 2.467977 0.000000 4 O 1.624211 2.481556 2.586933 0.000000 5 O 6.813120 5.380539 6.858840 6.939566 0.000000 6 O 4.202880 2.720887 4.834844 5.120384 4.529119 7 O 5.607214 4.376657 6.776049 6.122614 5.965200 8 O 7.478466 5.989955 8.373060 7.598504 4.410157 9 O 4.421415 2.886789 5.012004 4.621703 2.929602 10 O 1.472564 2.659818 2.577740 2.610725 8.037755 11 C 2.649807 1.447153 3.855229 3.034514 5.281401 12 C 6.647387 5.083962 6.909657 6.960590 1.420097 13 C 3.922073 2.391087 4.805252 4.409093 4.210772 14 C 5.851652 4.298027 6.431797 6.009471 2.386005 15 C 5.189355 3.788496 6.250683 5.495764 4.720010 16 C 6.269702 4.727754 7.084118 6.574184 3.771121 17 H 2.169203 2.566839 0.971648 2.741089 6.191653 18 H 2.160051 3.331019 3.048241 0.971251 7.900501 19 H 7.434299 6.027441 7.315280 7.659395 0.968754 20 H 3.607644 2.209169 4.011357 4.690315 4.660602 21 H 6.304340 5.153470 7.565719 6.663135 6.534896 22 H 8.028485 6.548812 8.961080 8.262393 5.162371 23 H 2.864260 2.085324 4.261429 3.419006 6.239083 24 H 2.954272 2.081292 4.202587 2.714501 5.359313 25 H 7.665710 6.081658 7.986936 7.968015 2.092206 26 H 6.365626 4.805083 6.520418 6.928269 2.096265 27 H 6.326528 4.873445 6.955580 6.206369 2.543308 28 H 5.309104 4.057833 6.488346 5.293513 5.030153 29 H 6.579888 5.015155 7.284370 7.121402 4.014842 6 7 8 9 10 6 O 0.000000 7 O 2.730254 0.000000 8 O 4.260388 3.212064 0.000000 9 O 2.342712 3.592200 3.541642 0.000000 10 O 4.747152 5.781665 8.155208 5.467246 0.000000 11 C 2.410992 3.171342 4.884329 2.395416 3.336256 12 C 3.590054 4.800405 3.312612 2.449360 7.694198 13 C 1.405050 2.455629 3.648698 1.421608 4.647146 14 C 3.029645 3.681527 2.426944 1.446209 6.830473 15 C 2.378798 1.414205 2.487221 2.316587 5.715341 16 C 2.861251 2.496820 1.421401 2.383639 6.967230 17 H 4.843128 6.911698 8.136955 4.649368 3.409870 18 H 5.955444 6.784862 8.411726 5.559719 2.677343 19 H 5.069701 6.682221 5.111754 3.760539 8.658643 20 H 0.972966 3.608934 5.124499 2.608612 4.232991 21 H 3.683370 0.968727 3.166456 4.251837 6.422393 22 H 4.563429 3.180568 0.968579 4.286330 8.576509 23 H 2.716482 2.868643 5.240857 3.331902 3.032448 24 H 3.350662 3.688139 4.944656 2.573574 3.766257 25 H 4.321711 5.103863 3.044719 3.375455 8.651033 26 H 3.040426 4.709861 3.869482 2.632092 7.330118 27 H 4.016231 4.279208 2.464149 2.064897 7.368912 28 H 3.311494 2.083278 2.619578 2.622211 5.873679 29 H 2.651080 2.627971 2.084634 2.935333 7.188550 11 12 13 14 15 11 C 0.000000 12 C 4.754243 0.000000 13 C 1.523633 3.419220 0.000000 14 C 3.629258 1.518327 2.345620 0.000000 15 C 2.563221 3.687425 1.533359 2.387348 0.000000 16 C 3.753583 2.555978 2.361037 1.536566 1.534186 17 H 3.941041 6.408307 4.721613 6.034191 6.204449 18 H 3.819421 7.920684 5.266255 6.931433 6.267393 19 H 6.061026 1.948731 4.962477 3.225991 5.515211 20 H 2.455344 3.956298 1.919864 3.565356 3.214588 21 H 3.839448 5.373026 3.247006 4.176143 1.939940 22 H 5.416461 3.947418 4.164498 3.228328 2.878188 23 H 1.094072 5.561018 2.148376 4.404139 2.770872 24 H 1.092387 5.005567 2.167227 3.741530 2.880285 25 H 5.614882 1.103391 4.196902 2.135074 4.112656 26 H 4.657418 1.100561 3.301168 2.139270 3.798488 27 H 4.119298 2.140743 3.086376 1.097099 2.920239 28 H 2.694057 4.195214 2.145305 2.715743 1.100680 29 H 4.209227 2.629271 2.724768 2.184765 2.141736 16 17 18 19 20 16 C 0.000000 17 H 6.873885 0.000000 18 H 7.428105 3.355533 0.000000 19 H 4.486021 6.618558 8.622975 0.000000 20 H 3.708637 4.026417 5.526889 5.129748 0.000000 21 H 2.879979 7.705373 7.266405 7.287005 4.561602 22 H 1.947972 8.793461 9.051777 5.777762 5.491058 23 H 4.178637 4.568043 4.007350 7.002521 2.855944 24 H 4.024523 4.177937 3.472258 6.220615 3.436705 25 H 2.703702 7.506051 8.917949 2.370557 4.820745 26 H 2.844857 6.086359 7.887261 2.314850 3.309761 27 H 2.159757 6.495441 7.095900 3.463556 4.520667 28 H 2.144299 6.414887 6.006679 5.916700 4.024972 29 H 1.098211 7.118110 7.984477 4.545038 3.527042 21 22 23 24 25 21 H 0.000000 22 H 3.009866 0.000000 23 H 3.476376 5.616781 0.000000 24 H 4.157535 5.587283 1.799683 0.000000 25 H 5.549967 3.545477 6.332971 5.849020 0.000000 26 H 5.418718 4.340796 5.387974 5.132426 1.787403 27 H 4.586885 3.408280 4.929292 3.937472 2.527265 28 H 2.189291 3.153304 2.933750 2.581002 4.607275 29 H 3.146832 2.184650 4.531672 4.709224 2.655503 26 27 28 29 26 H 0.000000 27 H 3.040244 0.000000 28 H 4.529548 2.837461 0.000000 29 H 2.545893 3.033166 3.032708 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.308663 0.093534 0.011583 2 8 0 -1.723377 0.210195 -0.225151 3 8 0 -3.801694 1.468859 -0.657899 4 8 0 -3.380564 0.315295 1.618977 5 8 0 2.817722 3.071047 0.154510 6 8 0 0.543362 -0.439177 -1.582884 7 8 0 1.519891 -2.720399 -0.444154 8 8 0 4.031303 -1.124578 0.765603 9 8 0 1.049373 0.745656 0.373752 10 8 0 -4.027855 -1.092905 -0.481945 11 6 0 -0.823154 -0.748208 0.379262 12 6 0 3.096042 1.813874 -0.444431 13 6 0 0.567687 -0.472552 -0.178441 14 6 0 2.494564 0.722294 0.422745 15 6 0 1.625681 -1.494883 0.253622 16 6 0 2.911139 -0.695865 0.002834 17 1 0 -3.297521 2.234645 -0.336213 18 1 0 -4.221484 -0.025271 1.965672 19 1 0 3.141504 3.762073 -0.442259 20 1 0 -0.205929 0.130723 -1.828730 21 1 0 1.935836 -3.403858 0.102020 22 1 0 4.486214 -1.813150 0.258583 23 1 0 -1.128129 -1.761509 0.101405 24 1 0 -0.837931 -0.622580 1.464300 25 1 0 4.182272 1.633458 -0.515318 26 1 0 2.664479 1.735308 -1.453795 27 1 0 2.797124 0.890715 1.463763 28 1 0 1.528867 -1.644505 1.339779 29 1 0 3.127610 -0.738969 -1.072968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8069633 0.2425939 0.2068415 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.1063458473 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84941878 A.U. after 10 cycles Convg = 0.6019D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001004827 RMS 0.000196513 Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00309 0.00369 0.00475 0.00942 Eigenvalues --- 0.01252 0.01328 0.01385 0.02075 0.02844 Eigenvalues --- 0.03016 0.03824 0.04434 0.04840 0.05273 Eigenvalues --- 0.05289 0.05330 0.05517 0.05576 0.05649 Eigenvalues --- 0.05757 0.05898 0.06010 0.06090 0.06189 Eigenvalues --- 0.06361 0.07685 0.10249 0.10863 0.11127 Eigenvalues --- 0.11497 0.12975 0.13716 0.13833 0.14169 Eigenvalues --- 0.14298 0.14552 0.15452 0.15974 0.15992 Eigenvalues --- 0.16015 0.16047 0.16331 0.16800 0.17914 Eigenvalues --- 0.19192 0.20068 0.21383 0.21958 0.22215 Eigenvalues --- 0.22864 0.24052 0.25818 0.26998 0.27581 Eigenvalues --- 0.27786 0.28707 0.34125 0.34244 0.34310 Eigenvalues --- 0.34362 0.34543 0.34671 0.34822 0.38579 Eigenvalues --- 0.38967 0.40854 0.40999 0.41909 0.42183 Eigenvalues --- 0.49868 0.51052 0.51155 0.51330 0.51467 Eigenvalues --- 0.66497 0.76944 0.81397 0.93841 0.99913 Eigenvalues --- 1.026881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.421 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.78774 -0.56797 -0.36357 0.14380 Cosine: 0.717 > 0.500 Length: 1.557 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01321218 RMS(Int)= 0.00024023 Iteration 2 RMS(Cart)= 0.00026029 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03699 0.00100 0.00047 0.00115 0.00162 3.03860 R2 3.03700 0.00083 -0.00093 0.00050 -0.00043 3.03657 R3 3.06931 0.00080 -0.00080 0.00063 -0.00017 3.06915 R4 2.78274 0.00030 0.00011 0.00019 0.00029 2.78304 R5 2.73472 0.00024 0.00022 0.00041 0.00064 2.73536 R6 1.83615 0.00056 0.00107 0.00018 0.00125 1.83740 R7 1.83540 0.00058 0.00137 0.00017 0.00155 1.83695 R8 2.68359 0.00001 -0.00073 0.00025 -0.00048 2.68311 R9 1.83068 -0.00001 -0.00018 0.00013 -0.00006 1.83062 R10 2.65516 0.00015 -0.00187 0.00069 -0.00118 2.65398 R11 1.83864 0.00014 -0.00031 0.00039 0.00008 1.83872 R12 2.67246 -0.00030 0.00012 -0.00084 -0.00071 2.67174 R13 1.83063 -0.00005 -0.00045 -0.00003 -0.00048 1.83015 R14 2.68606 0.00031 0.00065 0.00044 0.00109 2.68715 R15 1.83035 0.00005 -0.00071 0.00017 -0.00054 1.82981 R16 2.68645 -0.00013 -0.00014 -0.00009 -0.00023 2.68622 R17 2.73294 -0.00008 0.00017 -0.00025 -0.00005 2.73289 R18 2.87925 -0.00023 0.00140 -0.00101 0.00038 2.87963 R19 2.06750 -0.00001 -0.00011 0.00005 -0.00006 2.06744 R20 2.06431 0.00003 0.00006 -0.00003 0.00003 2.06434 R21 2.86922 -0.00012 0.00109 -0.00116 -0.00006 2.86916 R22 2.08511 0.00002 0.00062 -0.00016 0.00047 2.08557 R23 2.07976 -0.00001 -0.00016 0.00008 -0.00009 2.07967 R24 2.89763 0.00024 -0.00084 0.00059 -0.00028 2.89735 R25 2.90369 -0.00007 0.00101 -0.00034 0.00068 2.90437 R26 2.07322 -0.00017 0.00010 -0.00035 -0.00024 2.07297 R27 2.89919 0.00020 0.00107 -0.00004 0.00101 2.90020 R28 2.07998 -0.00004 0.00030 -0.00040 -0.00009 2.07989 R29 2.07532 -0.00009 0.00042 -0.00068 -0.00026 2.07506 A1 1.75090 -0.00024 -0.00164 -0.00086 -0.00249 1.74841 A2 1.75131 -0.00003 0.00089 0.00121 0.00210 1.75341 A3 2.08390 0.00009 0.00181 -0.00043 0.00138 2.08527 A4 1.85651 0.00004 -0.00035 0.00075 0.00041 1.85692 A5 1.98237 0.00017 0.00097 0.00090 0.00187 1.98424 A6 2.00431 -0.00006 -0.00182 -0.00139 -0.00321 2.00110 A7 2.09905 -0.00000 -0.00252 -0.00050 -0.00303 2.09602 A8 1.95774 0.00002 -0.00220 0.00061 -0.00159 1.95616 A9 1.92166 -0.00009 -0.00399 -0.00041 -0.00441 1.91726 A10 1.88196 0.00005 0.00043 0.00049 0.00092 1.88287 A11 1.85440 0.00026 -0.00098 0.00246 0.00148 1.85588 A12 1.87663 0.00001 0.00219 -0.00120 0.00099 1.87762 A13 1.87931 0.00006 0.00176 -0.00055 0.00121 1.88051 A14 1.91549 -0.00015 0.00125 -0.00209 -0.00057 1.91492 A15 1.87041 -0.00029 0.00089 -0.00123 -0.00034 1.87008 A16 1.91124 0.00013 -0.00073 0.00118 0.00045 1.91169 A17 1.90738 0.00008 0.00028 -0.00072 -0.00044 1.90695 A18 1.90611 -0.00006 0.00020 -0.00058 -0.00039 1.90572 A19 1.93383 0.00011 -0.00083 0.00065 -0.00018 1.93366 A20 1.93371 0.00001 0.00019 0.00065 0.00085 1.93456 A21 1.89434 -0.00015 -0.00139 0.00012 -0.00127 1.89308 A22 1.94420 0.00015 -0.00007 0.00078 0.00072 1.94491 A23 1.95321 0.00005 0.00049 0.00020 0.00069 1.95389 A24 1.88507 -0.00016 0.00065 -0.00096 -0.00031 1.88476 A25 1.89352 0.00011 0.00123 -0.00037 0.00085 1.89437 A26 1.89171 0.00000 -0.00086 0.00016 -0.00069 1.89102 A27 1.95387 0.00004 0.00094 -0.00077 0.00016 1.95403 A28 1.93304 0.00002 0.00048 0.00018 0.00068 1.93372 A29 1.88540 0.00008 -0.00029 0.00137 0.00106 1.88646 A30 1.89880 -0.00018 -0.00053 -0.00078 -0.00134 1.89746 A31 1.80092 0.00011 -0.00036 0.00019 -0.00010 1.80082 A32 1.98896 -0.00005 -0.00027 -0.00022 -0.00052 1.98845 A33 1.94433 0.00003 -0.00019 -0.00066 -0.00091 1.94342 A34 1.85102 0.00019 -0.00031 0.00086 0.00067 1.85169 A35 1.88100 -0.00010 -0.00013 0.00046 0.00030 1.88130 A36 1.98237 -0.00033 0.00291 -0.00171 0.00115 1.98352 A37 1.89898 0.00011 -0.00135 0.00033 -0.00100 1.89799 A38 1.90311 0.00010 -0.00104 0.00086 -0.00021 1.90290 A39 1.96831 -0.00003 0.00007 0.00008 0.00009 1.96840 A40 2.01900 0.00013 -0.00033 0.00008 -0.00028 2.01871 A41 1.94176 0.00003 0.00071 0.00078 0.00150 1.94326 A42 1.75669 -0.00017 0.00190 -0.00153 0.00044 1.75713 A43 1.88389 0.00005 0.00109 0.00063 0.00174 1.88562 A44 1.88158 -0.00003 -0.00341 -0.00019 -0.00360 1.87798 A45 1.92343 -0.00001 0.00027 0.00014 0.00033 1.92377 A46 1.99929 0.00002 -0.00405 0.00015 -0.00392 1.99537 A47 1.93746 -0.00002 0.00041 -0.00044 -0.00001 1.93746 A48 1.78119 -0.00008 -0.00061 0.00028 -0.00023 1.78097 A49 1.93624 0.00000 0.00259 -0.00057 0.00203 1.93827 A50 1.88057 0.00008 0.00147 0.00047 0.00192 1.88249 D1 3.00060 0.00003 0.00403 0.00333 0.00736 3.00796 D2 1.09939 0.00006 0.00456 0.00245 0.00703 1.10642 D3 -1.10611 0.00011 0.00506 0.00355 0.00861 -1.09750 D4 -0.86944 0.00020 0.00924 0.00565 0.01490 -0.85454 D5 0.94751 0.00009 0.00955 0.00685 0.01640 0.96391 D6 -3.11395 0.00016 0.00760 0.00626 0.01387 -3.10008 D7 -2.79981 0.00046 0.02797 0.02170 0.04967 -2.75014 D8 1.66671 0.00072 0.02950 0.02201 0.05151 1.71822 D9 -0.54188 0.00051 0.02980 0.02121 0.05100 -0.49087 D10 3.01626 -0.00016 -0.01065 -0.00849 -0.01914 2.99711 D11 0.95072 -0.00000 -0.01100 -0.00774 -0.01874 0.93198 D12 -1.17038 -0.00015 -0.01096 -0.00883 -0.01979 -1.19018 D13 -3.06192 -0.00009 0.00117 0.00116 0.00233 -3.05959 D14 1.14805 0.00012 0.00128 0.00180 0.00308 1.15113 D15 -0.97280 -0.00002 0.00209 0.00090 0.00298 -0.96982 D16 -1.28923 0.00018 0.00356 0.00217 0.00577 -1.28345 D17 0.83329 -0.00001 0.00389 0.00076 0.00464 0.83793 D18 3.02281 -0.00001 0.00367 0.00156 0.00519 3.02800 D19 -2.73904 -0.00013 0.01782 0.00229 0.02013 -2.71892 D20 1.53515 0.00003 0.01553 0.00418 0.01968 1.55483 D21 -0.61935 -0.00006 0.01980 0.00373 0.02355 -0.59580 D22 -2.73608 -0.00012 0.02031 0.00482 0.02516 -2.71092 D23 1.55081 -0.00002 0.02337 0.00428 0.02761 1.57843 D24 -0.58382 -0.00013 0.02410 0.00389 0.02798 -0.55584 D25 -1.48506 -0.00004 -0.00215 0.00436 0.00220 -1.48286 D26 2.65605 0.00005 -0.00303 0.00519 0.00217 2.65822 D27 0.53806 0.00014 -0.00228 0.00572 0.00347 0.54153 D28 2.05144 -0.00032 0.00393 -0.00749 -0.00357 2.04787 D29 -0.11365 -0.00006 0.00066 -0.00554 -0.00488 -0.11853 D30 -2.14979 -0.00023 0.00208 -0.00719 -0.00513 -2.15492 D31 -0.90969 0.00006 0.00328 -0.00356 -0.00028 -0.90996 D32 1.24489 -0.00000 0.00442 -0.00494 -0.00054 1.24435 D33 -3.03969 -0.00002 0.00349 -0.00533 -0.00182 -3.04150 D34 1.15918 0.00003 0.00302 -0.00316 -0.00014 1.15904 D35 -2.96943 -0.00004 0.00417 -0.00454 -0.00040 -2.96983 D36 -0.97082 -0.00006 0.00323 -0.00493 -0.00168 -0.97250 D37 -2.98927 0.00008 0.00286 -0.00231 0.00055 -2.98871 D38 -0.83469 0.00001 0.00401 -0.00369 0.00029 -0.83440 D39 1.16391 -0.00001 0.00307 -0.00408 -0.00099 1.16293 D40 1.20970 -0.00000 0.00076 -0.00479 -0.00407 1.20563 D41 -2.98463 0.00004 0.00225 -0.00535 -0.00305 -2.98768 D42 -0.86153 0.00003 0.00189 -0.00516 -0.00327 -0.86479 D43 -2.96337 -0.00001 0.00026 -0.00434 -0.00412 -2.96749 D44 -0.87451 0.00003 0.00175 -0.00490 -0.00310 -0.87761 D45 1.24860 0.00002 0.00139 -0.00471 -0.00332 1.24528 D46 -0.91633 -0.00004 0.00026 -0.00487 -0.00466 -0.92099 D47 1.17253 0.00001 0.00175 -0.00543 -0.00364 1.16889 D48 -2.98756 -0.00000 0.00139 -0.00525 -0.00385 -2.99141 D49 -0.82694 -0.00002 0.00271 -0.00277 -0.00006 -0.82699 D50 1.33486 0.00000 0.00355 -0.00361 -0.00007 1.33479 D51 -2.97912 -0.00008 0.00098 -0.00427 -0.00327 -2.98240 D52 -2.89832 -0.00016 0.00195 -0.00260 -0.00067 -2.89898 D53 -0.73652 -0.00013 0.00278 -0.00344 -0.00068 -0.73720 D54 1.23268 -0.00022 0.00021 -0.00409 -0.00388 1.22880 D55 1.32910 0.00002 0.00294 -0.00167 0.00126 1.33037 D56 -2.79229 0.00005 0.00377 -0.00251 0.00125 -2.79104 D57 -0.82309 -0.00004 0.00120 -0.00316 -0.00195 -0.82504 D58 -2.48628 -0.00001 0.00635 0.00267 0.00901 -2.47727 D59 -0.35533 -0.00003 0.00140 0.00308 0.00446 -0.35086 D60 1.64393 0.00002 0.00384 0.00354 0.00738 1.65131 D61 1.65574 0.00002 0.00500 0.00396 0.00896 1.66470 D62 -2.49649 -0.00000 0.00005 0.00437 0.00441 -2.49207 D63 -0.49723 0.00005 0.00249 0.00482 0.00733 -0.48990 D64 -0.46506 0.00003 0.00553 0.00408 0.00962 -0.45545 D65 1.66589 0.00000 0.00058 0.00448 0.00507 1.67096 D66 -2.61803 0.00006 0.00302 0.00494 0.00798 -2.61005 D67 -1.42672 -0.00015 -0.00304 -0.00085 -0.00388 -1.43060 D68 2.77837 -0.00009 -0.00094 -0.00127 -0.00219 2.77618 D69 0.73852 -0.00009 -0.00418 -0.00096 -0.00514 0.73338 D70 2.73000 -0.00006 -0.00424 0.00006 -0.00414 2.72585 D71 0.65191 -0.00000 -0.00214 -0.00036 -0.00246 0.64945 D72 -1.38795 -0.00000 -0.00538 -0.00005 -0.00541 -1.39335 D73 0.75903 -0.00004 -0.00512 0.00008 -0.00502 0.75401 D74 -1.31906 0.00002 -0.00302 -0.00033 -0.00334 -1.32240 D75 2.92428 0.00002 -0.00626 -0.00002 -0.00629 2.91799 Item Value Threshold Converged? Maximum Force 0.001005 0.002500 YES RMS Force 0.000197 0.001667 YES Maximum Displacement 0.092778 0.010000 NO RMS Displacement 0.013155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607959 0.000000 3 O 1.606882 2.465891 0.000000 4 O 1.624122 2.484317 2.587081 0.000000 5 O 6.812563 5.369722 6.858306 6.961903 0.000000 6 O 4.195909 2.721432 4.829379 5.125152 4.519518 7 O 5.599069 4.377572 6.769899 6.123505 5.961667 8 O 7.476011 5.987384 8.372947 7.610986 4.415777 9 O 4.426085 2.885093 5.016949 4.642907 2.924876 10 O 1.472719 2.661765 2.579245 2.608104 8.028828 11 C 2.648550 1.447492 3.853342 3.039341 5.274403 12 C 6.648042 5.078971 6.911170 6.982337 1.419841 13 C 3.920625 2.391224 4.804427 4.420251 4.204587 14 C 5.855480 4.296287 6.436099 6.032384 2.384688 15 C 5.186312 3.788427 6.248803 5.505098 4.717702 16 C 6.269891 4.728338 7.085825 6.590215 3.771281 17 H 2.168418 2.556512 0.972310 2.747137 6.189225 18 H 2.157521 3.324826 3.069786 0.972070 7.925094 19 H 7.430356 6.014399 7.310992 7.678623 0.968725 20 H 3.604074 2.212634 4.007349 4.696834 4.645092 21 H 6.284798 5.145253 7.550195 6.650671 6.538992 22 H 8.034933 6.555932 8.967086 8.283619 5.156518 23 H 2.854794 2.085920 4.253559 3.411360 6.232159 24 H 2.960808 2.081285 4.205980 2.728538 5.353823 25 H 7.666924 6.078414 7.988849 7.990253 2.092674 26 H 6.364891 4.801806 6.521761 6.947492 2.096481 27 H 6.335340 4.873214 6.963568 6.235595 2.542129 28 H 5.311364 4.059372 6.490473 5.307561 5.028028 29 H 6.582884 5.021700 7.290102 7.139323 4.016200 6 7 8 9 10 6 O 0.000000 7 O 2.731020 0.000000 8 O 4.262022 3.210848 0.000000 9 O 2.342223 3.591696 3.540130 0.000000 10 O 4.729219 5.761769 8.142043 5.464464 0.000000 11 C 2.411222 3.171408 4.880788 2.394336 3.332032 12 C 3.584194 4.798606 3.319498 2.448553 7.684316 13 C 1.404426 2.455272 3.647262 1.421484 4.637245 14 C 3.027454 3.681138 2.427989 1.446182 6.825076 15 C 2.379099 1.413826 2.485022 2.316286 5.702563 16 C 2.862454 2.496742 1.421976 2.384514 6.956366 17 H 4.834142 6.903188 8.134639 4.650615 3.410737 18 H 5.939913 6.749751 8.399352 5.569360 2.658263 19 H 5.058916 6.678782 5.120498 3.755789 8.645868 20 H 0.973008 3.611553 5.124687 2.606631 4.221135 21 H 3.684159 0.968472 3.176313 4.250908 6.389920 22 H 4.570861 3.195925 0.968294 4.287679 8.573322 23 H 2.716542 2.869094 5.237868 3.330919 3.018773 24 H 3.350551 3.687595 4.938480 2.571917 3.772498 25 H 4.318603 5.104796 3.055193 3.375246 8.641176 26 H 3.033874 4.705729 3.875284 2.633809 7.317060 27 H 4.015344 4.281383 2.462540 2.064998 7.370373 28 H 3.312514 2.083954 2.610807 2.621262 5.869080 29 H 2.658210 2.628021 2.085025 2.941029 7.178263 11 12 13 14 15 11 C 0.000000 12 C 4.751351 0.000000 13 C 1.523836 3.416294 0.000000 14 C 3.628769 1.518294 2.345024 0.000000 15 C 2.562837 3.686974 1.533212 2.387825 0.000000 16 C 3.754005 2.557211 2.361763 1.536926 1.534719 17 H 3.934159 6.407777 4.716936 6.035691 6.199643 18 H 3.800058 7.935463 5.255726 6.941261 6.247837 19 H 6.052697 1.949100 4.955629 3.225263 5.513143 20 H 2.458788 3.945855 1.920360 3.560719 3.215618 21 H 3.829239 5.380452 3.243643 4.181680 1.940092 22 H 5.425167 3.941973 4.171405 3.225331 2.888786 23 H 1.094042 5.557932 2.148249 4.403824 2.770766 24 H 1.092404 5.003576 2.167292 3.741103 2.879251 25 H 5.613788 1.103638 4.195921 2.134996 4.114361 26 H 4.654972 1.100516 3.298286 2.139840 3.796627 27 H 4.121345 2.139884 3.087876 1.096970 2.923138 28 H 2.695878 4.194403 2.146439 2.715261 1.100631 29 H 4.214223 2.631157 2.729960 2.186441 2.143537 16 17 18 19 20 16 C 0.000000 17 H 6.872989 0.000000 18 H 7.421170 3.389964 0.000000 19 H 4.487390 6.612615 8.647052 0.000000 20 H 3.708578 4.017085 5.519511 5.111732 0.000000 21 H 2.889089 7.689015 7.213646 7.292637 4.562327 22 H 1.949085 8.795612 9.046051 5.772950 5.496581 23 H 4.179267 4.556554 3.965896 6.994132 2.860144 24 H 4.023901 4.176115 3.463193 6.213998 3.439263 25 H 2.706272 7.505832 8.930832 2.372857 4.812933 26 H 2.845207 6.086242 7.898862 2.314897 3.299010 27 H 2.159825 6.500341 7.114215 3.462705 4.517381 28 H 2.142024 6.413583 5.991440 5.914836 4.027296 29 H 1.098073 7.121569 7.978993 4.547581 3.532821 21 22 23 24 25 21 H 0.000000 22 H 3.043144 0.000000 23 H 3.463693 5.628872 0.000000 24 H 4.145515 5.594071 1.800199 0.000000 25 H 5.563155 3.538465 6.332208 5.848170 0.000000 26 H 5.423403 4.335383 5.384230 5.131192 1.787118 27 H 4.594316 3.403261 4.932087 3.939872 2.524876 28 H 2.185280 3.160536 2.936704 2.581939 4.607673 29 H 3.157261 2.179570 4.536059 4.712570 2.656719 26 27 28 29 26 H 0.000000 27 H 3.040205 0.000000 28 H 4.527909 2.839896 0.000000 29 H 2.548101 3.032750 3.031531 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.307623 0.094492 0.009461 2 8 0 -1.720413 0.224917 -0.212546 3 8 0 -3.800977 1.473708 -0.651169 4 8 0 -3.398185 0.298596 1.618161 5 8 0 2.820465 3.066956 0.157794 6 8 0 0.540408 -0.426961 -1.580001 7 8 0 1.512115 -2.717171 -0.453414 8 8 0 4.027399 -1.136975 0.765550 9 8 0 1.054431 0.746139 0.381025 10 8 0 -4.015552 -1.092150 -0.500067 11 6 0 -0.822313 -0.740691 0.384320 12 6 0 3.098826 1.811502 -0.444120 13 6 0 0.568037 -0.467646 -0.176436 14 6 0 2.499737 0.718906 0.423371 15 6 0 1.623164 -1.495370 0.249277 16 6 0 2.911730 -0.699912 -0.000136 17 1 0 -3.293729 2.236778 -0.325882 18 1 0 -4.221580 -0.093349 1.954788 19 1 0 3.140031 3.760159 -0.438675 20 1 0 -0.204327 0.150403 -1.822416 21 1 0 1.909976 -3.408047 0.096434 22 1 0 4.494842 -1.809300 0.248761 23 1 0 -1.131819 -1.751358 0.102030 24 1 0 -0.833155 -0.619870 1.469968 25 1 0 4.185195 1.631334 -0.517326 26 1 0 2.666067 1.734020 -1.453006 27 1 0 2.807790 0.885475 1.462939 28 1 0 1.531346 -1.648184 1.335373 29 1 0 3.131089 -0.742642 -1.075227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8075966 0.2426053 0.2068975 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.2078161553 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84949530 A.U. after 10 cycles Convg = 0.9670D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000904341 RMS 0.000167456 Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00345 0.00365 0.00385 0.00883 Eigenvalues --- 0.01235 0.01326 0.01385 0.01716 0.02702 Eigenvalues --- 0.03021 0.03860 0.04456 0.04836 0.05277 Eigenvalues --- 0.05319 0.05332 0.05518 0.05584 0.05658 Eigenvalues --- 0.05759 0.05890 0.06016 0.06092 0.06259 Eigenvalues --- 0.06430 0.07703 0.10229 0.10801 0.11097 Eigenvalues --- 0.11486 0.13063 0.13731 0.13831 0.14151 Eigenvalues --- 0.14421 0.14686 0.15442 0.15971 0.15999 Eigenvalues --- 0.16027 0.16094 0.16288 0.16910 0.17905 Eigenvalues --- 0.19180 0.20130 0.21383 0.21947 0.22354 Eigenvalues --- 0.22783 0.24050 0.25826 0.26989 0.27567 Eigenvalues --- 0.27785 0.28655 0.34124 0.34244 0.34310 Eigenvalues --- 0.34359 0.34537 0.34696 0.34826 0.38582 Eigenvalues --- 0.38976 0.40866 0.41004 0.41836 0.42109 Eigenvalues --- 0.49753 0.51035 0.51157 0.51317 0.51643 Eigenvalues --- 0.66095 0.77029 0.83459 0.94028 0.99913 Eigenvalues --- 1.025231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.317 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.16610 -1.21927 -0.37917 0.28748 0.25631 DIIS coeff's: -0.10034 -0.00550 0.00408 -0.05034 0.04065 Cosine: 0.582 > 0.500 Length: 2.351 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02171027 RMS(Int)= 0.00031581 Iteration 2 RMS(Cart)= 0.00045801 RMS(Int)= 0.00004314 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03860 0.00075 0.00272 0.00021 0.00293 3.04154 R2 3.03657 0.00088 0.00131 -0.00002 0.00129 3.03786 R3 3.06915 0.00090 0.00152 0.00013 0.00165 3.07080 R4 2.78304 0.00026 0.00019 0.00029 0.00048 2.78351 R5 2.73536 0.00013 0.00141 -0.00030 0.00111 2.73648 R6 1.83740 -0.00004 0.00146 -0.00056 0.00091 1.83831 R7 1.83695 -0.00018 0.00169 -0.00082 0.00088 1.83782 R8 2.68311 0.00009 -0.00018 -0.00012 -0.00030 2.68281 R9 1.83062 0.00001 0.00007 -0.00008 -0.00001 1.83062 R10 2.65398 0.00031 -0.00074 0.00039 -0.00035 2.65363 R11 1.83872 0.00005 0.00035 -0.00034 0.00001 1.83873 R12 2.67174 -0.00010 -0.00104 0.00030 -0.00074 2.67101 R13 1.83015 0.00009 -0.00037 0.00032 -0.00005 1.83010 R14 2.68715 0.00017 0.00179 -0.00013 0.00166 2.68880 R15 1.82981 0.00018 -0.00017 0.00025 0.00009 1.82990 R16 2.68622 -0.00000 -0.00038 -0.00035 -0.00080 2.68542 R17 2.73289 -0.00003 -0.00007 0.00014 0.00002 2.73291 R18 2.87963 -0.00023 0.00072 -0.00097 -0.00025 2.87938 R19 2.06744 0.00001 -0.00026 0.00026 0.00000 2.06744 R20 2.06434 0.00002 0.00003 -0.00006 -0.00002 2.06432 R21 2.86916 -0.00001 0.00047 0.00071 0.00118 2.87034 R22 2.08557 -0.00007 0.00034 -0.00008 0.00026 2.08584 R23 2.07967 0.00002 -0.00036 0.00011 -0.00025 2.07943 R24 2.89735 0.00025 0.00071 -0.00031 0.00041 2.89776 R25 2.90437 -0.00013 0.00131 -0.00004 0.00131 2.90568 R26 2.07297 -0.00011 -0.00091 0.00018 -0.00074 2.07224 R27 2.90020 0.00008 0.00257 -0.00084 0.00179 2.90199 R28 2.07989 -0.00010 -0.00038 -0.00000 -0.00038 2.07951 R29 2.07506 -0.00012 -0.00061 0.00016 -0.00045 2.07461 A1 1.74841 -0.00012 -0.00190 -0.00104 -0.00286 1.74555 A2 1.75341 0.00004 0.00230 0.00009 0.00248 1.75589 A3 2.08527 -0.00007 0.00052 0.00004 0.00053 2.08580 A4 1.85692 0.00000 0.00049 -0.00047 0.00016 1.85708 A5 1.98424 0.00013 0.00174 0.00084 0.00257 1.98681 A6 2.00110 -0.00000 -0.00316 0.00028 -0.00289 1.99821 A7 2.09602 0.00021 -0.00271 0.00061 -0.00209 2.09393 A8 1.95616 0.00024 -0.00189 0.00186 -0.00003 1.95613 A9 1.91726 0.00016 -0.00292 0.00011 -0.00281 1.91445 A10 1.88287 -0.00005 0.00089 -0.00078 0.00011 1.88298 A11 1.85588 -0.00009 0.00129 -0.00263 -0.00135 1.85453 A12 1.87762 -0.00005 0.00126 0.00021 0.00147 1.87909 A13 1.88051 -0.00009 0.00028 0.00021 0.00049 1.88100 A14 1.91492 -0.00017 -0.00250 -0.00048 -0.00291 1.91200 A15 1.87008 -0.00011 -0.00030 -0.00004 -0.00033 1.86974 A16 1.91169 0.00006 0.00014 0.00016 0.00028 1.91197 A17 1.90695 0.00001 -0.00048 -0.00011 -0.00059 1.90636 A18 1.90572 -0.00004 -0.00095 0.00063 -0.00030 1.90542 A19 1.93366 0.00009 0.00034 -0.00010 0.00027 1.93393 A20 1.93456 -0.00001 0.00114 -0.00052 0.00064 1.93520 A21 1.89308 0.00010 -0.00177 0.00155 -0.00022 1.89285 A22 1.94491 0.00000 0.00123 -0.00168 -0.00044 1.94447 A23 1.95389 -0.00004 0.00081 -0.00067 0.00014 1.95404 A24 1.88476 -0.00014 -0.00131 0.00092 -0.00039 1.88437 A25 1.89437 0.00002 0.00184 -0.00066 0.00118 1.89556 A26 1.89102 0.00005 -0.00087 0.00060 -0.00024 1.89077 A27 1.95403 0.00003 0.00060 0.00076 0.00134 1.95537 A28 1.93372 -0.00001 0.00043 -0.00015 0.00031 1.93402 A29 1.88646 -0.00005 0.00114 -0.00141 -0.00028 1.88618 A30 1.89746 -0.00008 -0.00153 0.00096 -0.00059 1.89688 A31 1.80082 0.00007 -0.00092 -0.00037 -0.00124 1.79958 A32 1.98845 0.00004 0.00023 0.00022 0.00043 1.98887 A33 1.94342 0.00012 -0.00005 0.00138 0.00129 1.94471 A34 1.85169 0.00020 0.00160 -0.00027 0.00142 1.85311 A35 1.88130 -0.00014 -0.00142 -0.00049 -0.00193 1.87937 A36 1.98352 -0.00045 -0.00060 -0.00170 -0.00232 1.98120 A37 1.89799 0.00018 -0.00068 0.00102 0.00036 1.89835 A38 1.90290 0.00010 0.00116 0.00005 0.00119 1.90409 A39 1.96840 0.00005 -0.00079 0.00051 -0.00041 1.96800 A40 2.01871 0.00006 0.00111 -0.00003 0.00104 2.01975 A41 1.94326 -0.00001 0.00230 -0.00102 0.00132 1.94459 A42 1.75713 -0.00011 -0.00003 -0.00005 0.00011 1.75724 A43 1.88562 -0.00007 0.00059 -0.00141 -0.00078 1.88484 A44 1.87798 0.00009 -0.00365 0.00205 -0.00158 1.87640 A45 1.92377 -0.00007 -0.00166 0.00049 -0.00127 1.92249 A46 1.99537 0.00013 -0.00272 0.00134 -0.00143 1.99394 A47 1.93746 -0.00002 -0.00079 -0.00035 -0.00106 1.93639 A48 1.78097 -0.00002 0.00061 0.00078 0.00155 1.78252 A49 1.93827 -0.00003 0.00106 -0.00003 0.00103 1.93930 A50 1.88249 0.00001 0.00373 -0.00219 0.00149 1.88398 D1 3.00796 0.00001 0.00583 0.00092 0.00663 3.01459 D2 1.10642 0.00003 0.00480 0.00166 0.00658 1.11299 D3 -1.09750 0.00004 0.00678 0.00119 0.00797 -1.08954 D4 -0.85454 0.00007 0.01102 0.00435 0.01543 -0.83912 D5 0.96391 0.00008 0.01322 0.00396 0.01713 0.98104 D6 -3.10008 0.00016 0.01076 0.00455 0.01530 -3.08478 D7 -2.75014 0.00037 0.04002 0.01390 0.05386 -2.69628 D8 1.71822 0.00048 0.04087 0.01511 0.05603 1.77425 D9 -0.49087 0.00031 0.04040 0.01419 0.05459 -0.43628 D10 2.99711 -0.00011 -0.01582 -0.00454 -0.02036 2.97676 D11 0.93198 -0.00003 -0.01462 -0.00535 -0.01996 0.91202 D12 -1.19018 -0.00005 -0.01580 -0.00474 -0.02056 -1.21074 D13 -3.05959 -0.00006 0.00095 0.00084 0.00179 -3.05780 D14 1.15113 0.00005 0.00295 -0.00027 0.00267 1.15380 D15 -0.96982 0.00001 0.00256 0.00063 0.00320 -0.96662 D16 -1.28345 0.00007 0.00464 0.00135 0.00603 -1.27742 D17 0.83793 -0.00002 0.00343 0.00301 0.00643 0.84436 D18 3.02800 -0.00000 0.00480 0.00221 0.00698 3.03498 D19 -2.71892 -0.00012 0.00448 -0.00259 0.00195 -2.71697 D20 1.55483 -0.00005 0.00433 -0.00288 0.00138 1.55621 D21 -0.59580 -0.00020 0.00639 -0.00480 0.00161 -0.59420 D22 -2.71092 -0.00013 0.00359 -0.00290 0.00077 -2.71015 D23 1.57843 -0.00014 0.00564 -0.00502 0.00053 1.57895 D24 -0.55584 -0.00023 0.00327 -0.00284 0.00044 -0.55539 D25 -1.48286 0.00008 0.01403 0.00542 0.01944 -1.46342 D26 2.65822 0.00013 0.01414 0.00443 0.01857 2.67679 D27 0.54153 0.00008 0.01510 0.00391 0.01902 0.56055 D28 2.04787 -0.00043 -0.02005 -0.00652 -0.02660 2.02128 D29 -0.11853 -0.00008 -0.02034 -0.00509 -0.02546 -0.14399 D30 -2.15492 -0.00023 -0.02180 -0.00478 -0.02661 -2.18153 D31 -0.90996 0.00000 0.00174 -0.00194 -0.00021 -0.91017 D32 1.24435 -0.00002 0.00174 -0.00044 0.00128 1.24563 D33 -3.04150 0.00004 -0.00026 -0.00015 -0.00038 -3.04189 D34 1.15904 -0.00001 0.00121 -0.00144 -0.00022 1.15882 D35 -2.96983 -0.00004 0.00121 0.00007 0.00126 -2.96856 D36 -0.97250 0.00003 -0.00079 0.00035 -0.00040 -0.97290 D37 -2.98871 0.00001 0.00230 -0.00173 0.00056 -2.98815 D38 -0.83440 -0.00002 0.00230 -0.00022 0.00204 -0.83235 D39 1.16293 0.00004 0.00030 0.00006 0.00038 1.16331 D40 1.20563 0.00003 -0.00242 0.00288 0.00042 1.20604 D41 -2.98768 0.00006 -0.00081 0.00234 0.00157 -2.98611 D42 -0.86479 0.00002 -0.00022 0.00201 0.00180 -0.86300 D43 -2.96749 0.00001 -0.00273 0.00230 -0.00047 -2.96796 D44 -0.87761 0.00004 -0.00112 0.00176 0.00068 -0.87693 D45 1.24528 -0.00000 -0.00053 0.00143 0.00091 1.24619 D46 -0.92099 0.00000 -0.00345 0.00315 -0.00033 -0.92132 D47 1.16889 0.00003 -0.00183 0.00262 0.00082 1.16971 D48 -2.99141 -0.00001 -0.00124 0.00229 0.00104 -2.99036 D49 -0.82699 -0.00002 -0.00373 -0.00132 -0.00505 -0.83204 D50 1.33479 -0.00000 -0.00281 -0.00112 -0.00394 1.33085 D51 -2.98240 0.00002 -0.00656 0.00065 -0.00590 -2.98830 D52 -2.89898 -0.00007 -0.00447 -0.00137 -0.00583 -2.90481 D53 -0.73720 -0.00005 -0.00354 -0.00117 -0.00472 -0.74192 D54 1.22880 -0.00003 -0.00729 0.00060 -0.00668 1.22211 D55 1.33037 -0.00004 -0.00216 -0.00240 -0.00457 1.32580 D56 -2.79104 -0.00002 -0.00124 -0.00221 -0.00345 -2.79449 D57 -0.82504 0.00000 -0.00499 -0.00044 -0.00542 -0.83046 D58 -2.47727 -0.00008 0.02097 0.00176 0.02272 -2.45455 D59 -0.35086 0.00003 0.01734 0.00401 0.02131 -0.32955 D60 1.65131 0.00002 0.02235 0.00188 0.02426 1.67557 D61 1.66470 -0.00009 0.02029 0.00128 0.02155 1.68625 D62 -2.49207 0.00002 0.01665 0.00352 0.02014 -2.47193 D63 -0.48990 0.00001 0.02166 0.00140 0.02309 -0.46681 D64 -0.45545 -0.00009 0.02071 0.00107 0.02179 -0.43366 D65 1.67096 0.00002 0.01708 0.00332 0.02038 1.69134 D66 -2.61005 0.00001 0.02209 0.00119 0.02333 -2.58672 D67 -1.43060 -0.00008 -0.01233 0.00063 -0.01167 -1.44227 D68 2.77618 -0.00005 -0.00936 -0.00111 -0.01041 2.76577 D69 0.73338 -0.00001 -0.01235 -0.00056 -0.01291 0.72047 D70 2.72585 -0.00009 -0.01188 0.00006 -0.01178 2.71407 D71 0.64945 -0.00006 -0.00891 -0.00169 -0.01053 0.63892 D72 -1.39335 -0.00002 -0.01190 -0.00114 -0.01303 -1.40638 D73 0.75401 0.00001 -0.01137 0.00093 -0.01043 0.74358 D74 -1.32240 0.00004 -0.00840 -0.00081 -0.00918 -1.33157 D75 2.91799 0.00008 -0.01139 -0.00026 -0.01167 2.90632 Item Value Threshold Converged? Maximum Force 0.000904 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.128668 0.010000 NO RMS Displacement 0.021635 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609511 0.000000 3 O 1.607565 2.464650 0.000000 4 O 1.624997 2.488742 2.588482 0.000000 5 O 6.812490 5.356075 6.850725 7.001826 0.000000 6 O 4.188253 2.721556 4.823123 5.131126 4.487263 7 O 5.588405 4.376311 6.762072 6.122795 5.954665 8 O 7.475803 5.985064 8.372433 7.628919 4.422096 9 O 4.433128 2.884940 5.023739 4.668310 2.926617 10 O 1.472972 2.663753 2.582191 2.606650 8.015214 11 C 2.648826 1.448082 3.852837 3.046507 5.271035 12 C 6.638527 5.062173 6.898095 7.008190 1.419683 13 C 3.919776 2.391287 4.803802 4.433612 4.194396 14 C 5.861063 4.293880 6.438198 6.065060 2.384882 15 C 5.185039 3.789093 6.248120 5.518262 4.717159 16 C 6.271719 4.729539 7.087823 6.612042 3.770755 17 H 2.169371 2.547903 0.972791 2.755839 6.183042 18 H 2.156706 3.318643 3.095021 0.972534 7.964845 19 H 7.420048 5.992678 7.292864 7.711105 0.968721 20 H 3.598418 2.213862 4.001275 4.702484 4.602181 21 H 6.275116 5.144179 7.543106 6.650091 6.539845 22 H 8.035575 6.557919 8.969372 8.299705 5.160814 23 H 2.846441 2.086636 4.247357 3.404813 6.225486 24 H 2.969266 2.081364 4.210801 2.745576 5.364918 25 H 7.657494 6.062851 7.975190 8.017953 2.092336 26 H 6.339400 4.774580 6.496518 6.955840 2.096340 27 H 6.356475 4.880541 6.976173 6.286780 2.541810 28 H 5.315708 4.060829 6.493514 5.325544 5.037588 29 H 6.589074 5.031898 7.299340 7.164401 4.010971 6 7 8 9 10 6 O 0.000000 7 O 2.732536 0.000000 8 O 4.261985 3.217543 0.000000 9 O 2.342774 3.590760 3.534158 0.000000 10 O 4.708810 5.737671 8.131177 5.462885 0.000000 11 C 2.411213 3.168761 4.879049 2.393384 3.329015 12 C 3.549244 4.786801 3.330106 2.450156 7.658378 13 C 1.404239 2.454806 3.645786 1.421062 4.626961 14 C 3.014151 3.681665 2.428196 1.446193 6.819353 15 C 2.378889 1.413437 2.485408 2.315001 5.690496 16 C 2.860218 2.498049 1.422853 2.386357 6.945087 17 H 4.825352 6.894141 8.131889 4.654658 3.413230 18 H 5.922452 6.708523 8.388682 5.579418 2.642087 19 H 5.018726 6.666288 5.130774 3.757115 8.619458 20 H 0.973013 3.614305 5.121463 2.603674 4.206329 21 H 3.685706 0.968445 3.185305 4.250009 6.367537 22 H 4.577375 3.204170 0.968340 4.286234 8.561544 23 H 2.716258 2.865536 5.237954 3.329848 3.006181 24 H 3.350550 3.684632 4.935818 2.570341 3.780884 25 H 4.283472 5.093272 3.071254 3.376406 8.613772 26 H 2.988996 4.683714 3.888187 2.636951 7.271269 27 H 4.008539 4.294013 2.457942 2.063301 7.384403 28 H 3.312149 2.084379 2.605316 2.615717 5.866818 29 H 2.665910 2.626858 2.084860 2.955039 7.167098 11 12 13 14 15 11 C 0.000000 12 C 4.741826 0.000000 13 C 1.523701 3.402139 0.000000 14 C 3.631032 1.518916 2.342281 0.000000 15 C 2.563263 3.681824 1.533429 2.390602 0.000000 16 C 3.755764 2.556366 2.362768 1.537618 1.535667 17 H 3.929250 6.396965 4.713241 6.036237 6.196803 18 H 3.779834 7.950723 5.243779 6.957471 6.227972 19 H 6.042680 1.949031 4.940659 3.225560 5.509104 20 H 2.460332 3.903433 1.919280 3.542888 3.215276 21 H 3.826978 5.376135 3.243648 4.186558 1.940720 22 H 5.425827 3.950412 4.173755 3.225886 2.889629 23 H 1.094043 5.544239 2.147911 4.405240 2.771147 24 H 1.092392 5.006352 2.167357 3.749969 2.880107 25 H 5.605950 1.103778 4.182942 2.135351 4.110135 26 H 4.633448 1.100384 3.276534 2.141162 3.783690 27 H 4.137201 2.140408 3.094099 1.096580 2.937079 28 H 2.697823 4.198046 2.145894 2.721972 1.100428 29 H 4.222098 2.624522 2.739305 2.187611 2.145302 16 17 18 19 20 16 C 0.000000 17 H 6.873669 0.000000 18 H 7.415817 3.428109 0.000000 19 H 4.486627 6.597930 8.681824 0.000000 20 H 3.704435 4.006208 5.509128 5.058968 0.000000 21 H 2.891941 7.680885 7.169379 7.288963 4.565056 22 H 1.950220 8.796074 9.029542 5.780976 5.500920 23 H 4.180210 4.547142 3.922453 6.979204 2.863460 24 H 4.027377 4.176283 3.453613 6.220034 3.439672 25 H 2.704058 7.494844 8.945532 2.373494 4.771074 26 H 2.845196 6.066105 7.894975 2.313817 3.246404 27 H 2.161018 6.508865 7.152498 3.462941 4.504902 28 H 2.141515 6.413393 5.976323 5.921904 4.026773 29 H 1.097834 7.130910 7.975805 4.540695 3.539821 21 22 23 24 25 21 H 0.000000 22 H 3.050741 0.000000 23 H 3.460652 5.630710 0.000000 24 H 4.142826 5.592090 1.800589 0.000000 25 H 5.560401 3.549150 6.319959 5.853430 0.000000 26 H 5.408315 4.348756 5.355789 5.121783 1.786967 27 H 4.612846 3.397875 4.949671 3.964560 2.525634 28 H 2.186953 3.153376 2.940700 2.584022 4.614108 29 H 3.154100 2.179648 4.540314 4.721061 2.639790 26 27 28 29 26 H 0.000000 27 H 3.040955 0.000000 28 H 4.522229 2.862186 0.000000 29 H 2.548080 3.029713 3.030816 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.306683 0.094649 0.004877 2 8 0 -1.716123 0.241519 -0.192799 3 8 0 -3.797123 1.487314 -0.630904 4 8 0 -3.424164 0.259647 1.617201 5 8 0 2.823494 3.062517 0.155609 6 8 0 0.542942 -0.395074 -1.570567 7 8 0 1.503168 -2.709072 -0.479636 8 8 0 4.025370 -1.148819 0.768040 9 8 0 1.060150 0.740890 0.412026 10 8 0 -3.999618 -1.085328 -0.540233 11 6 0 -0.821455 -0.738048 0.387681 12 6 0 3.091198 1.806538 -0.449660 13 6 0 0.569780 -0.460117 -0.168092 14 6 0 2.506003 0.714769 0.429370 15 6 0 1.622006 -1.498286 0.239863 16 6 0 2.913988 -0.703898 -0.000977 17 1 0 -3.288829 2.243728 -0.290613 18 1 0 -4.226163 -0.189402 1.934968 19 1 0 3.131740 3.755146 -0.447441 20 1 0 -0.196289 0.193828 -1.801840 21 1 0 1.897771 -3.410753 0.058711 22 1 0 4.493692 -1.819647 0.250018 23 1 0 -1.134149 -1.742597 0.087626 24 1 0 -0.832479 -0.635445 1.475188 25 1 0 4.176345 1.625892 -0.539928 26 1 0 2.642834 1.728693 -1.451536 27 1 0 2.829746 0.883011 1.463475 28 1 0 1.532886 -1.664695 1.323980 29 1 0 3.139267 -0.741998 -1.074773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8087522 0.2426235 0.2070402 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.3292226562 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84956810 A.U. after 11 cycles Convg = 0.8575D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000642480 RMS 0.000121577 Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.72D+00 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00327 0.00365 0.00396 0.00780 Eigenvalues --- 0.01210 0.01323 0.01386 0.01455 0.02655 Eigenvalues --- 0.03030 0.03797 0.04469 0.04830 0.05275 Eigenvalues --- 0.05316 0.05349 0.05518 0.05579 0.05661 Eigenvalues --- 0.05749 0.05902 0.06017 0.06092 0.06281 Eigenvalues --- 0.06459 0.07684 0.10113 0.10733 0.11120 Eigenvalues --- 0.11483 0.12979 0.13724 0.13830 0.14142 Eigenvalues --- 0.14409 0.15059 0.15426 0.15994 0.16000 Eigenvalues --- 0.16031 0.16211 0.16344 0.16918 0.17909 Eigenvalues --- 0.19171 0.19673 0.21482 0.21978 0.22337 Eigenvalues --- 0.22859 0.24063 0.25653 0.27124 0.27576 Eigenvalues --- 0.27778 0.28510 0.34124 0.34246 0.34308 Eigenvalues --- 0.34353 0.34518 0.34680 0.34820 0.38573 Eigenvalues --- 0.38962 0.40968 0.41451 0.41869 0.42151 Eigenvalues --- 0.47374 0.51049 0.51158 0.51310 0.51508 Eigenvalues --- 0.64160 0.76996 0.84189 0.94179 0.99914 Eigenvalues --- 1.025781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83181 -0.88322 -0.36402 0.25211 0.21102 DIIS coeff's: -0.00449 -0.02871 -0.01473 -0.01287 -0.01157 DIIS coeff's: 0.03595 -0.01127 Cosine: 0.512 > 0.500 Length: 2.702 GDIIS step was calculated using 12 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01678948 RMS(Int)= 0.00013918 Iteration 2 RMS(Cart)= 0.00024026 RMS(Int)= 0.00003895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04154 0.00004 0.00137 -0.00022 0.00115 3.04269 R2 3.03786 0.00015 0.00091 -0.00045 0.00046 3.03831 R3 3.07080 0.00028 0.00097 -0.00020 0.00078 3.07158 R4 2.78351 0.00003 0.00036 -0.00009 0.00027 2.78378 R5 2.73648 -0.00015 0.00022 -0.00037 -0.00015 2.73633 R6 1.83831 -0.00050 -0.00031 -0.00029 -0.00059 1.83771 R7 1.83782 -0.00064 -0.00061 -0.00027 -0.00088 1.83695 R8 2.68281 0.00021 0.00036 0.00027 0.00063 2.68344 R9 1.83062 0.00001 0.00016 -0.00016 0.00001 1.83062 R10 2.65363 0.00056 0.00106 0.00081 0.00187 2.65550 R11 1.83873 0.00010 0.00022 0.00005 0.00027 1.83900 R12 2.67101 0.00006 -0.00030 0.00031 0.00001 2.67102 R13 1.83010 0.00009 0.00027 -0.00004 0.00024 1.83033 R14 2.68880 -0.00017 0.00113 -0.00086 0.00026 2.68907 R15 1.82990 0.00015 0.00055 -0.00009 0.00046 1.83036 R16 2.68542 -0.00005 -0.00034 -0.00058 -0.00103 2.68439 R17 2.73291 0.00002 -0.00014 0.00037 0.00013 2.73304 R18 2.87938 -0.00019 -0.00090 -0.00006 -0.00096 2.87842 R19 2.06744 -0.00001 0.00003 -0.00005 -0.00002 2.06742 R20 2.06432 0.00003 0.00003 0.00011 0.00015 2.06447 R21 2.87034 -0.00016 0.00062 -0.00044 0.00018 2.87052 R22 2.08584 -0.00010 -0.00024 0.00003 -0.00021 2.08563 R23 2.07943 0.00001 -0.00017 -0.00007 -0.00024 2.07919 R24 2.89776 0.00016 0.00090 0.00005 0.00098 2.89874 R25 2.90568 -0.00011 0.00032 0.00029 0.00066 2.90634 R26 2.07224 -0.00005 -0.00069 0.00003 -0.00065 2.07158 R27 2.90199 -0.00012 0.00089 -0.00055 0.00046 2.90245 R28 2.07951 -0.00002 -0.00059 0.00045 -0.00014 2.07937 R29 2.07461 -0.00002 -0.00067 0.00059 -0.00009 2.07452 A1 1.74555 0.00003 -0.00074 -0.00038 -0.00113 1.74441 A2 1.75589 0.00007 0.00207 -0.00032 0.00175 1.75764 A3 2.08580 -0.00013 -0.00134 0.00057 -0.00077 2.08504 A4 1.85708 -0.00008 0.00048 -0.00105 -0.00058 1.85650 A5 1.98681 0.00004 0.00130 0.00028 0.00158 1.98838 A6 1.99821 0.00006 -0.00148 0.00059 -0.00089 1.99732 A7 2.09393 0.00022 0.00053 -0.00008 0.00045 2.09437 A8 1.95613 0.00019 0.00255 -0.00063 0.00192 1.95805 A9 1.91445 0.00016 0.00125 -0.00117 0.00008 1.91453 A10 1.88298 -0.00004 -0.00041 0.00012 -0.00030 1.88269 A11 1.85453 0.00009 -0.00097 0.00086 -0.00010 1.85443 A12 1.87909 -0.00019 -0.00032 -0.00037 -0.00068 1.87841 A13 1.88100 -0.00018 -0.00110 -0.00006 -0.00116 1.87984 A14 1.91200 -0.00010 -0.00327 0.00073 -0.00269 1.90932 A15 1.86974 -0.00002 -0.00031 0.00032 0.00002 1.86976 A16 1.91197 0.00005 0.00041 0.00045 0.00085 1.91283 A17 1.90636 -0.00003 -0.00042 -0.00007 -0.00048 1.90587 A18 1.90542 -0.00005 -0.00066 0.00005 -0.00061 1.90481 A19 1.93393 0.00007 0.00076 -0.00026 0.00051 1.93443 A20 1.93520 -0.00002 0.00019 -0.00047 -0.00027 1.93494 A21 1.89285 0.00013 0.00059 -0.00009 0.00050 1.89335 A22 1.94447 0.00001 -0.00037 0.00058 0.00020 1.94467 A23 1.95404 -0.00001 -0.00042 0.00062 0.00021 1.95424 A24 1.88437 -0.00011 -0.00052 -0.00037 -0.00089 1.88348 A25 1.89556 -0.00010 0.00050 -0.00108 -0.00057 1.89498 A26 1.89077 0.00007 0.00022 0.00026 0.00049 1.89126 A27 1.95537 -0.00000 0.00034 0.00056 0.00091 1.95628 A28 1.93402 -0.00004 -0.00017 -0.00023 -0.00041 1.93361 A29 1.88618 -0.00001 -0.00002 0.00025 0.00023 1.88641 A30 1.89688 -0.00002 0.00013 -0.00061 -0.00048 1.89639 A31 1.79958 0.00002 -0.00098 -0.00042 -0.00141 1.79817 A32 1.98887 0.00006 0.00069 0.00048 0.00116 1.99003 A33 1.94471 0.00007 0.00135 0.00065 0.00199 1.94670 A34 1.85311 0.00008 0.00117 -0.00066 0.00054 1.85365 A35 1.87937 -0.00006 -0.00182 -0.00046 -0.00228 1.87709 A36 1.98120 -0.00023 -0.00368 0.00038 -0.00333 1.97787 A37 1.89835 0.00008 0.00117 -0.00031 0.00088 1.89923 A38 1.90409 0.00007 0.00185 0.00035 0.00221 1.90630 A39 1.96800 0.00006 -0.00031 -0.00004 -0.00045 1.96754 A40 2.01975 -0.00002 0.00093 -0.00025 0.00061 2.02036 A41 1.94459 -0.00004 0.00051 -0.00045 0.00011 1.94469 A42 1.75724 -0.00004 -0.00120 0.00036 -0.00063 1.75660 A43 1.88484 -0.00007 -0.00138 -0.00014 -0.00153 1.88331 A44 1.87640 0.00011 0.00117 0.00062 0.00177 1.87817 A45 1.92249 -0.00009 -0.00127 -0.00015 -0.00151 1.92098 A46 1.99394 0.00015 0.00143 0.00078 0.00214 1.99608 A47 1.93639 -0.00001 -0.00120 0.00039 -0.00077 1.93563 A48 1.78252 0.00003 0.00144 0.00003 0.00170 1.78422 A49 1.93930 -0.00004 -0.00096 0.00008 -0.00091 1.93839 A50 1.88398 -0.00005 0.00073 -0.00118 -0.00051 1.88347 D1 3.01459 -0.00005 0.00302 -0.00091 0.00211 3.01670 D2 1.11299 0.00001 0.00221 0.00037 0.00257 1.11557 D3 -1.08954 -0.00004 0.00328 -0.00051 0.00278 -1.08676 D4 -0.83912 -0.00000 0.00602 0.00262 0.00863 -0.83048 D5 0.98104 0.00007 0.00809 0.00187 0.00997 0.99101 D6 -3.08478 0.00011 0.00745 0.00202 0.00947 -3.07531 D7 -2.69628 0.00023 0.02607 0.00602 0.03210 -2.66417 D8 1.77425 0.00019 0.02605 0.00683 0.03287 1.80712 D9 -0.43628 0.00015 0.02502 0.00687 0.03189 -0.40439 D10 2.97676 -0.00005 -0.00997 -0.00107 -0.01103 2.96573 D11 0.91202 -0.00001 -0.00922 -0.00156 -0.01078 0.90124 D12 -1.21074 0.00001 -0.00945 -0.00123 -0.01068 -1.22142 D13 -3.05780 0.00000 0.00093 0.00015 0.00108 -3.05672 D14 1.15380 0.00004 0.00141 0.00032 0.00174 1.15554 D15 -0.96662 -0.00005 0.00168 -0.00086 0.00082 -0.96580 D16 -1.27742 -0.00001 0.00388 -0.00250 0.00139 -1.27603 D17 0.84436 -0.00007 0.00417 -0.00306 0.00111 0.84547 D18 3.03498 -0.00003 0.00490 -0.00243 0.00247 3.03744 D19 -2.71697 -0.00011 -0.01104 -0.00502 -0.01598 -2.73295 D20 1.55621 -0.00009 -0.00990 -0.00529 -0.01525 1.54097 D21 -0.59420 -0.00019 -0.01264 -0.00556 -0.01822 -0.61242 D22 -2.71015 -0.00010 -0.01359 -0.00744 -0.02095 -2.73110 D23 1.57895 -0.00017 -0.01543 -0.00785 -0.02338 1.55558 D24 -0.55539 -0.00021 -0.01653 -0.00718 -0.02369 -0.57909 D25 -1.46342 0.00003 0.01767 -0.00080 0.01688 -1.44654 D26 2.67679 0.00011 0.01757 -0.00045 0.01713 2.69392 D27 0.56055 0.00003 0.01724 -0.00049 0.01677 0.57732 D28 2.02128 -0.00026 -0.02513 0.00092 -0.02419 1.99709 D29 -0.14399 -0.00007 -0.02218 0.00049 -0.02166 -0.16565 D30 -2.18153 -0.00015 -0.02404 0.00064 -0.02339 -2.20492 D31 -0.91017 0.00001 -0.00031 0.00019 -0.00013 -0.91030 D32 1.24563 -0.00004 0.00009 0.00032 0.00042 1.24605 D33 -3.04189 0.00001 -0.00065 -0.00031 -0.00097 -3.04286 D34 1.15882 0.00003 -0.00037 0.00094 0.00057 1.15939 D35 -2.96856 -0.00002 0.00003 0.00107 0.00111 -2.96745 D36 -0.97290 0.00003 -0.00071 0.00044 -0.00027 -0.97317 D37 -2.98815 0.00001 -0.00006 0.00022 0.00016 -2.98799 D38 -0.83235 -0.00004 0.00035 0.00035 0.00070 -0.83165 D39 1.16331 0.00001 -0.00040 -0.00028 -0.00068 1.16263 D40 1.20604 0.00001 -0.00108 0.00064 -0.00045 1.20559 D41 -2.98611 0.00000 -0.00116 0.00052 -0.00064 -2.98675 D42 -0.86300 -0.00001 -0.00040 0.00100 0.00061 -0.86239 D43 -2.96796 0.00004 -0.00150 0.00106 -0.00044 -2.96839 D44 -0.87693 0.00003 -0.00158 0.00095 -0.00062 -0.87755 D45 1.24619 0.00001 -0.00082 0.00143 0.00062 1.24680 D46 -0.92132 0.00000 -0.00123 0.00059 -0.00066 -0.92198 D47 1.16971 -0.00000 -0.00131 0.00047 -0.00084 1.16887 D48 -2.99036 -0.00002 -0.00055 0.00095 0.00040 -2.98996 D49 -0.83204 -0.00000 -0.00540 0.00078 -0.00463 -0.83667 D50 1.33085 -0.00002 -0.00520 0.00069 -0.00454 1.32632 D51 -2.98830 0.00006 -0.00485 0.00148 -0.00336 -2.99166 D52 -2.90481 -0.00000 -0.00530 0.00024 -0.00507 -2.90988 D53 -0.74192 -0.00003 -0.00510 0.00015 -0.00497 -0.74690 D54 1.22211 0.00006 -0.00475 0.00094 -0.00380 1.21831 D55 1.32580 -0.00002 -0.00518 0.00100 -0.00419 1.32162 D56 -2.79449 -0.00004 -0.00498 0.00090 -0.00409 -2.79858 D57 -0.83046 0.00004 -0.00463 0.00170 -0.00292 -0.83338 D58 -2.45455 -0.00013 0.01588 -0.00134 0.01452 -2.44003 D59 -0.32955 0.00003 0.01776 -0.00048 0.01726 -0.31229 D60 1.67557 -0.00003 0.01895 -0.00178 0.01719 1.69276 D61 1.68625 -0.00013 0.01565 -0.00193 0.01371 1.69997 D62 -2.47193 0.00003 0.01753 -0.00106 0.01645 -2.45548 D63 -0.46681 -0.00003 0.01872 -0.00237 0.01638 -0.45043 D64 -0.43366 -0.00013 0.01528 -0.00205 0.01323 -0.42043 D65 1.69134 0.00003 0.01715 -0.00118 0.01597 1.70731 D66 -2.58672 -0.00003 0.01835 -0.00249 0.01590 -2.57082 D67 -1.44227 -0.00002 -0.00889 0.00065 -0.00821 -1.45048 D68 2.76577 -0.00000 -0.00900 0.00042 -0.00853 2.75724 D69 0.72047 0.00004 -0.00891 0.00080 -0.00810 0.71237 D70 2.71407 -0.00005 -0.00816 0.00059 -0.00754 2.70653 D71 0.63892 -0.00004 -0.00826 0.00036 -0.00786 0.63106 D72 -1.40638 0.00001 -0.00818 0.00074 -0.00743 -1.41381 D73 0.74358 0.00001 -0.00656 0.00038 -0.00618 0.73739 D74 -1.33157 0.00002 -0.00667 0.00016 -0.00650 -1.33808 D75 2.90632 0.00007 -0.00658 0.00053 -0.00608 2.90024 Item Value Threshold Converged? Maximum Force 0.000642 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.083210 0.010000 NO RMS Displacement 0.016788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610122 0.000000 3 O 1.607807 2.464130 0.000000 4 O 1.625409 2.491331 2.588449 0.000000 5 O 6.805944 5.342671 6.834905 7.025388 0.000000 6 O 4.183127 2.721175 4.818592 5.134473 4.457917 7 O 5.583676 4.375801 6.758857 6.122998 5.948312 8 O 7.477198 5.983834 8.370622 7.642328 4.425478 9 O 4.435884 2.883964 5.025118 4.682381 2.929149 10 O 1.473113 2.663814 2.583835 2.606377 7.999066 11 C 2.649637 1.448001 3.852670 3.051367 5.267591 12 C 6.626015 5.046253 6.880798 7.021262 1.420017 13 C 3.919073 2.390825 4.802633 4.441361 4.185322 14 C 5.862630 4.290705 6.434973 6.085045 2.385658 15 C 5.185614 3.789801 6.248032 5.527117 4.716650 16 C 6.272098 4.729076 7.086649 6.625172 3.770068 17 H 2.170648 2.544877 0.972477 2.761259 6.169887 18 H 2.156807 3.314308 3.109330 0.972070 7.986494 19 H 7.404963 5.972651 7.268457 7.728803 0.968724 20 H 3.593045 2.213828 3.996174 4.704874 4.567015 21 H 6.281536 5.151335 7.548721 6.661886 6.534616 22 H 8.028989 6.552396 8.964208 8.302019 5.171868 23 H 2.843765 2.087167 4.245733 3.402437 6.218752 24 H 2.974547 2.081004 4.213132 2.756072 5.375662 25 H 7.645061 6.047588 7.957482 8.032205 2.092683 26 H 6.312883 4.748591 6.469522 6.953939 2.096676 27 H 6.370110 4.885347 6.980311 6.321202 2.543073 28 H 5.318918 4.061096 6.494600 5.336591 5.047849 29 H 6.589672 5.034894 7.300742 7.177318 4.004129 6 7 8 9 10 6 O 0.000000 7 O 2.735407 0.000000 8 O 4.261218 3.224468 0.000000 9 O 2.343859 3.590052 3.529179 0.000000 10 O 4.695414 5.725931 8.127951 5.460735 0.000000 11 C 2.411246 3.167254 4.880196 2.392115 3.328093 12 C 3.517918 4.775196 3.334180 2.451955 7.634412 13 C 1.405230 2.454883 3.645247 1.420517 4.620807 14 C 3.002851 3.682049 2.427323 1.446260 6.814370 15 C 2.380305 1.413445 2.487447 2.313713 5.685615 16 C 2.857756 2.498737 1.422993 2.387180 6.938178 17 H 4.820603 6.890786 8.128880 4.655655 3.414874 18 H 5.911324 6.684660 8.384937 5.582932 2.635437 19 H 4.981988 6.654288 5.135566 3.759471 8.592108 20 H 0.973155 3.617312 5.119419 2.604317 4.193605 21 H 3.688354 0.968569 3.184263 4.248906 6.369569 22 H 4.577562 3.197769 0.968583 4.282698 8.547228 23 H 2.715771 2.862986 5.240708 3.328328 3.001614 24 H 3.351130 3.682447 4.937985 2.569256 3.786743 25 H 4.251882 5.080973 3.077538 3.377176 8.588930 26 H 2.946930 4.661019 3.891928 2.638936 7.229518 27 H 4.002648 4.304800 2.455621 2.061431 7.395026 28 H 3.312949 2.084402 2.607519 2.611142 5.867611 29 H 2.667223 2.624547 2.084410 2.963435 7.157026 11 12 13 14 15 11 C 0.000000 12 C 4.732516 0.000000 13 C 1.523192 3.389140 0.000000 14 C 3.632614 1.519013 2.339670 0.000000 15 C 2.564239 3.676091 1.533949 2.392699 0.000000 16 C 3.756625 2.553952 2.362734 1.537969 1.535908 17 H 3.927690 6.383267 4.711431 6.033137 6.196132 18 H 3.767974 7.955764 5.235739 6.966528 6.216793 19 H 6.033424 1.949129 4.927288 3.226035 5.504939 20 H 2.460852 3.869380 1.920177 3.530317 3.216755 21 H 3.834389 5.363324 3.246263 4.185250 1.940357 22 H 5.418364 3.962645 4.169181 3.228587 2.880630 23 H 1.094033 5.530801 2.147013 4.405854 2.771841 24 H 1.092469 5.008815 2.167331 3.758133 2.881340 25 H 5.597518 1.103668 4.170429 2.134691 4.104292 26 H 4.611973 1.100259 3.255217 2.140729 3.769232 27 H 4.150344 2.140885 3.098909 1.096235 2.948672 28 H 2.698987 4.201658 2.145150 2.729150 1.100355 29 H 4.224480 2.615898 2.742981 2.187233 2.145101 16 17 18 19 20 16 C 0.000000 17 H 6.872621 0.000000 18 H 7.412034 3.449820 0.000000 19 H 4.484792 6.578179 8.698760 0.000000 20 H 3.701860 4.000382 5.501125 5.015141 0.000000 21 H 2.885509 7.685039 7.156776 7.277946 4.569495 22 H 1.949738 8.791570 9.011048 5.795050 5.501031 23 H 4.180121 4.544352 3.898486 6.965022 2.864094 24 H 4.030543 4.177146 3.447445 6.226467 3.440327 25 H 2.700020 7.480920 8.950433 2.374303 4.737248 26 H 2.841196 6.045664 7.883615 2.313720 3.202151 27 H 2.162702 6.510741 7.178557 3.464344 4.496451 28 H 2.143006 6.413166 5.967346 5.929446 4.027477 29 H 1.097788 7.133730 7.970979 4.531363 3.541923 21 22 23 24 25 21 H 0.000000 22 H 3.027965 0.000000 23 H 3.470133 5.621805 0.000000 24 H 4.150216 5.583288 1.800480 0.000000 25 H 5.545219 3.565834 6.307112 5.857266 0.000000 26 H 5.384232 4.361294 5.327538 5.111976 1.787091 27 H 4.623938 3.397834 4.964143 3.986233 2.525704 28 H 2.190932 3.139697 2.943039 2.585189 4.619351 29 H 3.140617 2.183609 4.539516 4.725365 2.624031 26 27 28 29 26 H 0.000000 27 H 3.040745 0.000000 28 H 4.515538 2.882924 0.000000 29 H 2.541408 3.027435 3.031054 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.305325 0.093704 0.001209 2 8 0 -1.712800 0.248877 -0.178449 3 8 0 -3.792174 1.497809 -0.612393 4 8 0 -3.441509 0.227328 1.615382 5 8 0 2.817556 3.061695 0.150272 6 8 0 0.546543 -0.370650 -1.562773 7 8 0 1.501634 -2.702774 -0.499078 8 8 0 4.027738 -1.150064 0.767843 9 8 0 1.062147 0.734633 0.438769 10 8 0 -3.988515 -1.078255 -0.573097 11 6 0 -0.820438 -0.740357 0.388838 12 6 0 3.079994 1.803805 -0.454118 13 6 0 0.571600 -0.456272 -0.160378 14 6 0 2.508248 0.713447 0.435616 15 6 0 1.623631 -1.500572 0.234172 16 6 0 2.915826 -0.704093 -0.000058 17 1 0 -3.284782 2.248558 -0.259349 18 1 0 -4.229423 -0.254472 1.918665 19 1 0 3.116015 3.752594 -0.459652 20 1 0 -0.191117 0.223461 -1.786203 21 1 0 1.909389 -3.408283 0.024487 22 1 0 4.484951 -1.832895 0.255153 23 1 0 -1.133163 -1.740267 0.073732 24 1 0 -0.833670 -0.653678 1.477783 25 1 0 4.164109 1.624369 -0.556983 26 1 0 2.619033 1.721335 -1.449751 27 1 0 2.843585 0.885051 1.465097 28 1 0 1.534013 -1.678954 1.316267 29 1 0 3.142822 -0.736902 -1.073621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8096640 0.2427733 0.2072454 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.5982129898 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84960208 A.U. after 11 cycles Convg = 0.4266D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000267452 RMS 0.000061814 Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.72D+00 RLast= 1.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00317 0.00367 0.00376 0.00631 Eigenvalues --- 0.01108 0.01295 0.01331 0.01388 0.02626 Eigenvalues --- 0.03018 0.03676 0.04453 0.04834 0.05271 Eigenvalues --- 0.05322 0.05351 0.05517 0.05578 0.05656 Eigenvalues --- 0.05749 0.05919 0.06022 0.06096 0.06224 Eigenvalues --- 0.06318 0.07672 0.10049 0.10772 0.11109 Eigenvalues --- 0.11490 0.12846 0.13694 0.13839 0.14142 Eigenvalues --- 0.14347 0.14667 0.15427 0.15973 0.15998 Eigenvalues --- 0.16021 0.16046 0.16319 0.16912 0.17903 Eigenvalues --- 0.19172 0.19684 0.21432 0.21970 0.22185 Eigenvalues --- 0.22842 0.24056 0.25633 0.27038 0.27609 Eigenvalues --- 0.27799 0.28355 0.34126 0.34246 0.34312 Eigenvalues --- 0.34354 0.34538 0.34642 0.34818 0.38555 Eigenvalues --- 0.38937 0.40964 0.41000 0.41759 0.42097 Eigenvalues --- 0.47949 0.51057 0.51156 0.51301 0.51412 Eigenvalues --- 0.64275 0.76919 0.81451 0.93918 0.99924 Eigenvalues --- 1.027691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.264 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46529 -0.50006 -0.08892 0.18156 -0.01021 DIIS coeff's: -0.06393 0.07508 -0.05881 Cosine: 0.650 > 0.500 Length: 1.847 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00544241 RMS(Int)= 0.00003312 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04269 -0.00022 0.00010 0.00003 0.00012 3.04281 R2 3.03831 -0.00027 -0.00011 -0.00016 -0.00027 3.03804 R3 3.07158 -0.00008 0.00002 0.00007 0.00009 3.07167 R4 2.78378 -0.00013 0.00008 -0.00010 -0.00003 2.78375 R5 2.73633 -0.00020 -0.00025 -0.00022 -0.00047 2.73585 R6 1.83771 -0.00025 -0.00054 0.00005 -0.00049 1.83722 R7 1.83695 -0.00025 -0.00070 0.00014 -0.00057 1.83638 R8 2.68344 -0.00000 0.00040 -0.00028 0.00011 2.68356 R9 1.83062 0.00001 0.00002 -0.00002 0.00001 1.83063 R10 2.65550 0.00006 0.00088 -0.00020 0.00067 2.65617 R11 1.83900 -0.00002 0.00006 -0.00004 0.00002 1.83902 R12 2.67102 0.00011 0.00029 0.00007 0.00037 2.67139 R13 1.83033 0.00006 0.00014 0.00004 0.00018 1.83051 R14 2.68907 -0.00021 -0.00014 -0.00038 -0.00052 2.68854 R15 1.83036 0.00007 0.00020 0.00006 0.00026 1.83062 R16 2.68439 -0.00002 -0.00012 -0.00012 -0.00024 2.68415 R17 2.73304 0.00006 0.00018 0.00016 0.00033 2.73336 R18 2.87842 0.00004 -0.00028 0.00004 -0.00024 2.87818 R19 2.06742 0.00001 -0.00001 0.00005 0.00005 2.06747 R20 2.06447 -0.00000 0.00009 -0.00003 0.00006 2.06452 R21 2.87052 -0.00004 0.00008 -0.00026 -0.00018 2.87034 R22 2.08563 -0.00004 -0.00014 -0.00007 -0.00021 2.08542 R23 2.07919 -0.00000 -0.00010 0.00008 -0.00003 2.07916 R24 2.89874 -0.00007 0.00041 -0.00049 -0.00007 2.89867 R25 2.90634 -0.00001 -0.00002 0.00004 0.00001 2.90635 R26 2.07158 0.00003 -0.00018 0.00012 -0.00006 2.07152 R27 2.90245 -0.00006 -0.00012 -0.00037 -0.00049 2.90196 R28 2.07937 0.00003 -0.00010 0.00016 0.00006 2.07943 R29 2.07452 0.00006 -0.00003 0.00022 0.00019 2.07471 A1 1.74441 0.00004 -0.00012 -0.00024 -0.00036 1.74405 A2 1.75764 0.00006 0.00081 0.00015 0.00096 1.75859 A3 2.08504 -0.00006 -0.00059 0.00013 -0.00046 2.08458 A4 1.85650 -0.00004 -0.00023 -0.00014 -0.00037 1.85613 A5 1.98838 -0.00001 0.00045 0.00011 0.00056 1.98894 A6 1.99732 0.00002 -0.00027 -0.00004 -0.00031 1.99702 A7 2.09437 0.00001 0.00055 -0.00046 0.00009 2.09446 A8 1.95805 -0.00003 0.00132 -0.00077 0.00055 1.95860 A9 1.91453 0.00001 0.00060 -0.00069 -0.00009 1.91444 A10 1.88269 -0.00001 -0.00018 -0.00004 -0.00022 1.88247 A11 1.85443 -0.00005 -0.00055 0.00020 -0.00035 1.85408 A12 1.87841 -0.00003 -0.00058 0.00016 -0.00042 1.87798 A13 1.87984 0.00000 -0.00088 0.00069 -0.00019 1.87965 A14 1.90932 0.00003 -0.00045 0.00010 -0.00048 1.90884 A15 1.86976 0.00001 0.00044 -0.00045 -0.00001 1.86975 A16 1.91283 -0.00001 0.00020 0.00005 0.00025 1.91307 A17 1.90587 -0.00001 -0.00024 0.00016 -0.00008 1.90579 A18 1.90481 0.00002 -0.00025 0.00024 -0.00002 1.90480 A19 1.93443 -0.00000 0.00021 -0.00005 0.00016 1.93459 A20 1.93494 -0.00002 -0.00033 0.00004 -0.00029 1.93465 A21 1.89335 0.00004 0.00043 -0.00015 0.00028 1.89363 A22 1.94467 -0.00003 0.00008 -0.00033 -0.00025 1.94442 A23 1.95424 -0.00001 -0.00014 0.00019 0.00005 1.95429 A24 1.88348 -0.00001 -0.00003 -0.00040 -0.00043 1.88305 A25 1.89498 -0.00001 -0.00063 0.00059 -0.00004 1.89494 A26 1.89126 0.00002 0.00027 0.00010 0.00037 1.89163 A27 1.95628 0.00000 0.00021 0.00014 0.00036 1.95664 A28 1.93361 -0.00001 -0.00029 -0.00003 -0.00032 1.93329 A29 1.88641 -0.00004 -0.00037 -0.00014 -0.00050 1.88591 A30 1.89639 0.00004 0.00021 0.00027 0.00049 1.89688 A31 1.79817 -0.00001 -0.00047 -0.00007 -0.00057 1.79760 A32 1.99003 0.00002 0.00072 -0.00017 0.00056 1.99059 A33 1.94670 -0.00001 0.00102 -0.00075 0.00030 1.94700 A34 1.85365 -0.00005 -0.00005 -0.00045 -0.00057 1.85309 A35 1.87709 0.00004 -0.00095 0.00070 -0.00024 1.87685 A36 1.97787 0.00006 -0.00123 0.00044 -0.00076 1.97711 A37 1.89923 -0.00002 0.00037 0.00021 0.00056 1.89979 A38 1.90630 -0.00001 0.00083 -0.00013 0.00072 1.90702 A39 1.96754 -0.00001 0.00016 -0.00006 0.00013 1.96767 A40 2.02036 -0.00000 -0.00008 0.00048 0.00042 2.02078 A41 1.94469 -0.00002 -0.00021 -0.00010 -0.00032 1.94437 A42 1.75660 0.00004 -0.00037 -0.00065 -0.00106 1.75555 A43 1.88331 -0.00003 -0.00097 0.00021 -0.00076 1.88255 A44 1.87817 0.00003 0.00144 0.00008 0.00152 1.87969 A45 1.92098 -0.00004 -0.00031 0.00029 0.00000 1.92098 A46 1.99608 0.00008 0.00140 0.00063 0.00205 1.99813 A47 1.93563 -0.00000 -0.00014 0.00014 -0.00001 1.93562 A48 1.78422 0.00002 0.00053 -0.00067 -0.00021 1.78401 A49 1.93839 -0.00002 -0.00087 -0.00017 -0.00103 1.93736 A50 1.88347 -0.00004 -0.00061 -0.00029 -0.00088 1.88259 D1 3.01670 -0.00006 0.00062 -0.00077 -0.00015 3.01655 D2 1.11557 -0.00004 0.00070 -0.00059 0.00010 1.11567 D3 -1.08676 -0.00007 0.00075 -0.00075 0.00000 -1.08676 D4 -0.83048 -0.00000 0.00280 0.00162 0.00443 -0.82605 D5 0.99101 0.00006 0.00357 0.00166 0.00523 0.99624 D6 -3.07531 0.00004 0.00336 0.00158 0.00493 -3.07038 D7 -2.66417 0.00011 0.01109 0.00478 0.01587 -2.64830 D8 1.80712 0.00005 0.01100 0.00502 0.01603 1.82315 D9 -0.40439 0.00009 0.01078 0.00502 0.01581 -0.38858 D10 2.96573 0.00002 -0.00354 -0.00066 -0.00419 2.96153 D11 0.90124 -0.00001 -0.00360 -0.00071 -0.00430 0.89694 D12 -1.22142 0.00002 -0.00316 -0.00089 -0.00405 -1.22547 D13 -3.05672 -0.00000 0.00076 -0.00075 0.00001 -3.05671 D14 1.15554 -0.00001 0.00048 0.00003 0.00051 1.15605 D15 -0.96580 -0.00000 0.00018 0.00000 0.00018 -0.96562 D16 -1.27603 -0.00008 -0.00114 -0.00393 -0.00508 -1.28111 D17 0.84547 -0.00004 -0.00093 -0.00350 -0.00443 0.84104 D18 3.03744 -0.00005 -0.00047 -0.00384 -0.00429 3.03315 D19 -2.73295 -0.00004 -0.00624 -0.00393 -0.01018 -2.74314 D20 1.54097 -0.00008 -0.00583 -0.00337 -0.00918 1.53178 D21 -0.61242 -0.00010 -0.00754 -0.00378 -0.01131 -0.62373 D22 -2.73110 -0.00007 -0.00730 -0.00630 -0.01362 -2.74472 D23 1.55558 -0.00012 -0.00861 -0.00602 -0.01460 1.54097 D24 -0.57909 -0.00012 -0.00873 -0.00621 -0.01494 -0.59403 D25 -1.44654 0.00003 0.00435 -0.00135 0.00300 -1.44354 D26 2.69392 0.00001 0.00443 -0.00160 0.00283 2.69675 D27 0.57732 -0.00003 0.00376 -0.00149 0.00226 0.57958 D28 1.99709 0.00004 -0.00530 0.00372 -0.00157 1.99552 D29 -0.16565 0.00001 -0.00437 0.00394 -0.00043 -0.16608 D30 -2.20492 0.00003 -0.00485 0.00398 -0.00086 -2.20578 D31 -0.91030 -0.00003 -0.00011 -0.00041 -0.00053 -0.91082 D32 1.24605 -0.00001 0.00011 -0.00007 0.00004 1.24609 D33 -3.04286 0.00002 0.00007 -0.00009 -0.00003 -3.04289 D34 1.15939 -0.00002 0.00024 -0.00049 -0.00024 1.15915 D35 -2.96745 0.00000 0.00046 -0.00014 0.00033 -2.96713 D36 -0.97317 0.00003 0.00042 -0.00016 0.00025 -0.97292 D37 -2.98799 -0.00003 -0.00021 -0.00030 -0.00051 -2.98851 D38 -0.83165 -0.00000 0.00001 0.00004 0.00006 -0.83159 D39 1.16263 0.00002 -0.00003 0.00002 -0.00002 1.16261 D40 1.20559 0.00003 -0.00120 0.00549 0.00432 1.20992 D41 -2.98675 -0.00001 -0.00138 0.00467 0.00327 -2.98348 D42 -0.86239 0.00000 -0.00087 0.00495 0.00408 -0.85831 D43 -2.96839 0.00002 -0.00088 0.00478 0.00393 -2.96447 D44 -0.87755 -0.00002 -0.00106 0.00396 0.00288 -0.87468 D45 1.24680 -0.00001 -0.00055 0.00424 0.00369 1.25049 D46 -0.92198 0.00003 -0.00091 0.00500 0.00411 -0.91786 D47 1.16887 -0.00001 -0.00109 0.00417 0.00306 1.17193 D48 -2.98996 0.00000 -0.00058 0.00445 0.00387 -2.98609 D49 -0.83667 -0.00001 -0.00148 -0.00164 -0.00312 -0.83979 D50 1.32632 0.00000 -0.00172 -0.00151 -0.00322 1.32309 D51 -2.99166 0.00004 -0.00062 -0.00163 -0.00225 -2.99391 D52 -2.90988 0.00001 -0.00132 -0.00171 -0.00302 -2.91290 D53 -0.74690 0.00002 -0.00157 -0.00157 -0.00312 -0.75002 D54 1.21831 0.00006 -0.00047 -0.00169 -0.00216 1.21615 D55 1.32162 -0.00004 -0.00163 -0.00190 -0.00352 1.31809 D56 -2.79858 -0.00003 -0.00187 -0.00176 -0.00363 -2.80221 D57 -0.83338 0.00001 -0.00077 -0.00188 -0.00266 -0.83604 D58 -2.44003 -0.00008 0.00125 -0.00513 -0.00388 -2.44391 D59 -0.31229 0.00001 0.00303 -0.00464 -0.00160 -0.31389 D60 1.69276 -0.00004 0.00224 -0.00540 -0.00316 1.68960 D61 1.69997 -0.00006 0.00076 -0.00415 -0.00338 1.69659 D62 -2.45548 0.00003 0.00255 -0.00366 -0.00111 -2.45659 D63 -0.45043 -0.00002 0.00176 -0.00441 -0.00266 -0.45309 D64 -0.42043 -0.00007 0.00052 -0.00461 -0.00410 -0.42453 D65 1.70731 0.00002 0.00230 -0.00412 -0.00182 1.70548 D66 -2.57082 -0.00003 0.00151 -0.00488 -0.00338 -2.57420 D67 -1.45048 0.00002 -0.00037 0.00369 0.00332 -1.44716 D68 2.75724 0.00001 -0.00102 0.00346 0.00243 2.75967 D69 0.71237 0.00004 -0.00004 0.00409 0.00405 0.71642 D70 2.70653 0.00000 -0.00027 0.00395 0.00367 2.71020 D71 0.63106 -0.00000 -0.00092 0.00373 0.00278 0.63384 D72 -1.41381 0.00003 0.00005 0.00436 0.00440 -1.40941 D73 0.73739 0.00001 0.00046 0.00398 0.00444 0.74184 D74 -1.33808 0.00001 -0.00019 0.00375 0.00355 -1.33452 D75 2.90024 0.00004 0.00079 0.00438 0.00518 2.90542 Item Value Threshold Converged? Maximum Force 0.000267 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.030007 0.010000 NO RMS Displacement 0.005434 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610186 0.000000 3 O 1.607663 2.463693 0.000000 4 O 1.625457 2.492403 2.588010 0.000000 5 O 6.811686 5.346319 6.839696 7.038378 0.000000 6 O 4.180901 2.721034 4.817176 5.135572 4.459555 7 O 5.580651 4.374938 6.756963 6.121207 5.950383 8 O 7.479885 5.985181 8.371507 7.652270 4.422179 9 O 4.437376 2.884143 5.025702 4.688804 2.932284 10 O 1.473100 2.663500 2.584169 2.606151 8.001730 11 C 2.649547 1.447752 3.852052 3.052660 5.271040 12 C 6.625118 5.044547 6.878772 7.027698 1.420078 13 C 3.918494 2.390518 4.801871 4.444061 4.187600 14 C 5.863816 4.290557 6.434935 6.092656 2.385870 15 C 5.185327 3.789727 6.247441 5.529964 4.717364 16 C 6.270906 4.727659 7.084619 6.629836 3.769574 17 H 2.170694 2.542861 0.972217 2.763283 6.174499 18 H 2.156577 3.311679 3.115713 0.971770 7.997618 19 H 7.409002 5.974974 7.271660 7.740332 0.968727 20 H 3.588040 2.211842 3.993213 4.703772 4.573147 21 H 6.285380 5.155290 7.552158 6.667272 6.532563 22 H 8.024334 6.548245 8.959828 8.303691 5.174753 23 H 2.842208 2.087147 4.244690 3.400369 6.221709 24 H 2.976244 2.080751 4.213184 2.759562 5.380095 25 H 7.642799 6.044595 7.954274 8.038382 2.092472 26 H 6.306747 4.742997 6.462102 6.954474 2.096754 27 H 6.373757 4.886467 6.982293 6.331879 2.542140 28 H 5.320228 4.061204 6.494612 5.340712 5.046878 29 H 6.582428 5.028648 7.292887 7.176372 4.003013 6 7 8 9 10 6 O 0.000000 7 O 2.736669 0.000000 8 O 4.257435 3.224697 0.000000 9 O 2.344329 3.590107 3.530014 0.000000 10 O 4.689438 5.720082 8.127745 5.460235 0.000000 11 C 2.411162 3.165969 4.883299 2.392326 3.327596 12 C 3.515069 4.776139 3.331421 2.452268 7.629960 13 C 1.405586 2.455113 3.645647 1.420389 4.618116 14 C 3.001200 3.682543 2.427105 1.446434 6.812903 15 C 2.380125 1.413638 2.488634 2.313056 5.683331 16 C 2.853989 2.499001 1.422717 2.386813 6.933845 17 H 4.818421 6.888151 8.129138 4.655328 3.414989 18 H 5.905090 6.670752 8.386204 5.583906 2.632120 19 H 4.982723 6.656314 5.131559 3.761938 8.592683 20 H 0.973168 3.616766 5.117439 2.606899 4.183834 21 H 3.689323 0.968665 3.179406 4.248570 6.372219 22 H 4.570806 3.189652 0.968721 4.282150 8.537974 23 H 2.715451 2.861046 5.243300 3.328418 2.999632 24 H 3.351302 3.680667 4.944172 2.569754 3.789183 25 H 4.245727 5.079268 3.072333 3.376840 8.582235 26 H 2.943222 4.663800 3.890627 2.637495 7.219774 27 H 4.001353 4.304313 2.457174 2.061381 7.396612 28 H 3.312730 2.084373 2.612425 2.608718 5.868604 29 H 2.658741 2.625380 2.084240 2.960949 7.145668 11 12 13 14 15 11 C 0.000000 12 C 4.731925 0.000000 13 C 1.523066 3.388165 0.000000 14 C 3.633262 1.518919 2.339312 0.000000 15 C 2.564566 3.675636 1.533910 2.392300 0.000000 16 C 3.756370 2.553236 2.361468 1.537974 1.535649 17 H 3.925822 6.381005 4.709613 6.032463 6.194511 18 H 3.760879 7.957881 5.230496 6.968182 6.209605 19 H 6.035795 1.949037 4.928820 3.226080 5.505395 20 H 2.458659 3.869848 1.920259 3.531314 3.216318 21 H 3.838736 5.359943 3.247938 4.182618 1.940310 22 H 5.414451 3.966461 4.165106 3.230646 2.875324 23 H 1.094058 5.529755 2.146909 4.406142 2.772194 24 H 1.092499 5.009887 2.167357 3.760220 2.881912 25 H 5.595665 1.103556 4.167633 2.134207 4.101888 26 H 4.608636 1.100245 3.253092 2.140607 3.769656 27 H 4.152017 2.141190 3.098759 1.096203 2.947774 28 H 2.699852 4.200448 2.144569 2.727895 1.100386 29 H 4.220158 2.614504 2.738561 2.186569 2.144286 16 17 18 19 20 16 C 0.000000 17 H 6.870045 0.000000 18 H 7.408164 3.459601 0.000000 19 H 4.483994 6.581410 8.709222 0.000000 20 H 3.699790 3.997648 5.494197 5.020385 0.000000 21 H 2.881513 7.686866 7.150108 7.275466 4.569790 22 H 1.949466 8.787673 9.002277 5.798377 5.496001 23 H 4.179373 4.542179 3.885635 6.966918 2.860535 24 H 4.032158 4.175993 3.442561 6.229944 3.439025 25 H 2.697424 7.478010 8.951488 2.374108 4.734613 26 H 2.841763 6.037798 7.879894 2.313576 3.200451 27 H 2.163211 6.512073 7.183814 3.463754 4.497884 28 H 2.143945 6.411696 5.961506 5.928387 4.026802 29 H 1.097888 7.125706 7.961449 4.529849 3.534968 21 22 23 24 25 21 H 0.000000 22 H 3.011603 0.000000 23 H 3.475863 5.615787 0.000000 24 H 4.154463 5.581864 1.800347 0.000000 25 H 5.538049 3.569642 6.304211 5.858038 0.000000 26 H 5.383132 4.366274 5.324289 5.109958 1.787227 27 H 4.620525 3.401247 4.965416 3.989617 2.527153 28 H 2.193322 3.136677 2.944854 2.586073 4.617451 29 H 3.136963 2.186837 4.534681 4.723409 2.621055 26 27 28 29 26 H 0.000000 27 H 3.040695 0.000000 28 H 4.514809 2.881053 0.000000 29 H 2.541194 3.027990 3.031768 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.305506 0.094909 -0.000513 2 8 0 -1.712470 0.251735 -0.174707 3 8 0 -3.790758 1.500943 -0.610579 4 8 0 -3.448331 0.222824 1.613596 5 8 0 2.824913 3.060298 0.152799 6 8 0 0.545947 -0.369214 -1.559625 7 8 0 1.497255 -2.703822 -0.494742 8 8 0 4.030790 -1.151059 0.757776 9 8 0 1.063098 0.734342 0.443023 10 8 0 -3.985546 -1.075708 -0.581224 11 6 0 -0.821278 -0.738656 0.391762 12 6 0 3.079644 1.802393 -0.454991 13 6 0 0.571003 -0.455377 -0.156906 14 6 0 2.509348 0.712402 0.435962 15 6 0 1.622586 -1.500506 0.236488 16 6 0 2.914171 -0.705010 -0.002701 17 1 0 -3.282526 2.250326 -0.256558 18 1 0 -4.228795 -0.272428 1.913495 19 1 0 3.122356 3.750960 -0.457894 20 1 0 -0.193942 0.222295 -1.782640 21 1 0 1.913778 -3.407150 0.025016 22 1 0 4.477470 -1.842581 0.247192 23 1 0 -1.134733 -1.738135 0.075931 24 1 0 -0.834799 -0.652964 1.480811 25 1 0 4.162494 1.619454 -0.563640 26 1 0 2.612977 1.723040 -1.448201 27 1 0 2.847283 0.882959 1.464733 28 1 0 1.534220 -1.677331 1.318973 29 1 0 3.134765 -0.736262 -1.077746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8102431 0.2427135 0.2071766 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.6429933750 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) 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) 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) = -1254.84961169 A.U. after 9 cycles Convg = 0.7219D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000273895 RMS 0.000047166 Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 4.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00313 0.00347 0.00390 0.00429 Eigenvalues --- 0.00966 0.01246 0.01329 0.01387 0.02600 Eigenvalues --- 0.03029 0.03815 0.04451 0.04862 0.05203 Eigenvalues --- 0.05308 0.05383 0.05518 0.05580 0.05642 Eigenvalues --- 0.05755 0.05934 0.06015 0.06100 0.06142 Eigenvalues --- 0.06323 0.07681 0.10049 0.10787 0.11129 Eigenvalues --- 0.11487 0.12937 0.13709 0.13874 0.14142 Eigenvalues --- 0.14294 0.14546 0.15397 0.15951 0.16001 Eigenvalues --- 0.16030 0.16068 0.16303 0.16979 0.17921 Eigenvalues --- 0.19171 0.20031 0.21324 0.21970 0.22178 Eigenvalues --- 0.22771 0.24051 0.25670 0.27018 0.27608 Eigenvalues --- 0.27775 0.28533 0.34125 0.34247 0.34311 Eigenvalues --- 0.34363 0.34516 0.34669 0.34833 0.38559 Eigenvalues --- 0.38930 0.40638 0.41175 0.41712 0.42105 Eigenvalues --- 0.47578 0.51064 0.51157 0.51303 0.51362 Eigenvalues --- 0.64468 0.76942 0.81369 0.93898 0.99863 Eigenvalues --- 1.024031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.447 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29732 0.01349 -0.53496 0.20054 0.10783 DIIS coeff's: -0.04052 -0.04371 Cosine: 0.676 > 0.500 Length: 1.513 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00343243 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00001990 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04281 -0.00015 -0.00047 0.00009 -0.00038 3.04244 R2 3.03804 -0.00027 -0.00061 -0.00010 -0.00070 3.03734 R3 3.07167 -0.00016 -0.00048 0.00006 -0.00042 3.07124 R4 2.78375 -0.00010 -0.00003 -0.00006 -0.00009 2.78367 R5 2.73585 -0.00009 -0.00058 -0.00008 -0.00067 2.73519 R6 1.83722 -0.00002 -0.00056 0.00018 -0.00037 1.83685 R7 1.83638 0.00002 -0.00064 0.00026 -0.00039 1.83599 R8 2.68356 0.00000 0.00024 -0.00014 0.00010 2.68366 R9 1.83063 0.00001 -0.00000 0.00002 0.00001 1.83064 R10 2.65617 -0.00007 0.00071 -0.00038 0.00034 2.65651 R11 1.83902 -0.00001 0.00005 -0.00003 0.00002 1.83904 R12 2.67139 -0.00000 0.00037 -0.00014 0.00023 2.67162 R13 1.83051 0.00001 0.00010 0.00004 0.00014 1.83065 R14 2.68854 -0.00018 -0.00046 -0.00032 -0.00078 2.68777 R15 1.83062 -0.00000 0.00012 0.00004 0.00016 1.83078 R16 2.68415 0.00000 -0.00013 -0.00004 -0.00018 2.68397 R17 2.73336 0.00008 0.00014 0.00014 0.00029 2.73365 R18 2.87818 0.00008 -0.00018 0.00022 0.00003 2.87821 R19 2.06747 -0.00000 0.00001 0.00002 0.00003 2.06750 R20 2.06452 -0.00001 0.00008 -0.00004 0.00004 2.06457 R21 2.87034 0.00001 -0.00021 0.00016 -0.00005 2.87029 R22 2.08542 0.00002 -0.00015 0.00007 -0.00009 2.08533 R23 2.07916 -0.00002 -0.00001 -0.00007 -0.00008 2.07908 R24 2.89867 -0.00003 0.00005 0.00001 0.00005 2.89872 R25 2.90635 0.00001 -0.00011 -0.00005 -0.00014 2.90621 R26 2.07152 0.00003 0.00002 0.00005 0.00008 2.07160 R27 2.90196 0.00002 -0.00049 0.00030 -0.00020 2.90176 R28 2.07943 0.00004 0.00008 0.00010 0.00019 2.07962 R29 2.07471 0.00004 0.00017 0.00009 0.00026 2.07497 A1 1.74405 0.00002 0.00014 -0.00012 0.00002 1.74407 A2 1.75859 0.00005 0.00049 0.00031 0.00080 1.75939 A3 2.08458 -0.00003 -0.00044 -0.00006 -0.00049 2.08408 A4 1.85613 -0.00001 -0.00030 0.00003 -0.00027 1.85586 A5 1.98894 -0.00000 0.00010 0.00014 0.00023 1.98917 A6 1.99702 -0.00002 0.00003 -0.00026 -0.00023 1.99679 A7 2.09446 -0.00001 0.00051 -0.00014 0.00036 2.09482 A8 1.95860 -0.00005 0.00081 -0.00041 0.00040 1.95900 A9 1.91444 -0.00002 0.00038 -0.00030 0.00008 1.91452 A10 1.88247 0.00002 -0.00019 0.00013 -0.00005 1.88241 A11 1.85408 0.00004 0.00006 0.00018 0.00023 1.85431 A12 1.87798 0.00001 -0.00060 0.00030 -0.00029 1.87769 A13 1.87965 -0.00001 -0.00042 0.00023 -0.00019 1.87946 A14 1.90884 0.00007 0.00001 0.00058 0.00068 1.90951 A15 1.86975 0.00005 0.00028 -0.00007 0.00020 1.86996 A16 1.91307 -0.00002 0.00022 -0.00008 0.00014 1.91322 A17 1.90579 -0.00000 -0.00002 0.00020 0.00018 1.90597 A18 1.90480 0.00000 -0.00011 0.00003 -0.00007 1.90473 A19 1.93459 -0.00003 0.00003 -0.00014 -0.00011 1.93448 A20 1.93465 0.00000 -0.00037 0.00005 -0.00032 1.93433 A21 1.89363 -0.00001 0.00025 -0.00016 0.00009 1.89373 A22 1.94442 -0.00001 0.00002 -0.00008 -0.00006 1.94436 A23 1.95429 -0.00000 0.00003 -0.00024 -0.00022 1.95407 A24 1.88305 0.00005 -0.00015 0.00033 0.00018 1.88323 A25 1.89494 -0.00002 -0.00043 0.00027 -0.00016 1.89478 A26 1.89163 -0.00001 0.00025 -0.00008 0.00018 1.89181 A27 1.95664 -0.00001 0.00005 -0.00017 -0.00012 1.95652 A28 1.93329 -0.00002 -0.00027 -0.00020 -0.00047 1.93282 A29 1.88591 0.00003 -0.00008 0.00017 0.00009 1.88600 A30 1.89688 0.00005 0.00018 0.00004 0.00021 1.89709 A31 1.79760 -0.00003 -0.00025 0.00055 0.00032 1.79792 A32 1.99059 -0.00001 0.00038 -0.00035 0.00002 1.99062 A33 1.94700 -0.00002 0.00030 -0.00004 0.00024 1.94724 A34 1.85309 -0.00007 -0.00043 0.00012 -0.00027 1.85282 A35 1.87685 0.00004 -0.00020 0.00004 -0.00017 1.87668 A36 1.97711 0.00014 -0.00031 0.00068 0.00035 1.97746 A37 1.89979 -0.00007 0.00023 -0.00045 -0.00022 1.89957 A38 1.90702 -0.00003 0.00041 -0.00037 0.00004 1.90706 A39 1.96767 -0.00003 0.00014 -0.00057 -0.00044 1.96723 A40 2.02078 0.00002 -0.00016 0.00043 0.00027 2.02105 A41 1.94437 -0.00000 -0.00045 -0.00016 -0.00061 1.94377 A42 1.75555 0.00004 -0.00033 0.00061 0.00031 1.75585 A43 1.88255 -0.00000 -0.00036 0.00010 -0.00025 1.88230 A44 1.87969 -0.00002 0.00120 -0.00037 0.00082 1.88051 A45 1.92098 -0.00003 0.00009 -0.00060 -0.00053 1.92045 A46 1.99813 0.00002 0.00120 0.00015 0.00134 1.99947 A47 1.93562 0.00002 0.00007 0.00015 0.00023 1.93584 A48 1.78401 0.00002 -0.00000 0.00010 0.00013 1.78414 A49 1.93736 -0.00002 -0.00062 -0.00010 -0.00073 1.93663 A50 1.88259 -0.00001 -0.00079 0.00031 -0.00049 1.88210 D1 3.01655 -0.00006 -0.00032 -0.00130 -0.00162 3.01494 D2 1.11567 -0.00007 -0.00017 -0.00138 -0.00154 1.11413 D3 -1.08676 -0.00006 -0.00034 -0.00125 -0.00159 -1.08835 D4 -0.82605 -0.00001 0.00147 0.00097 0.00244 -0.82362 D5 0.99624 0.00005 0.00197 0.00126 0.00324 0.99948 D6 -3.07038 0.00001 0.00185 0.00104 0.00290 -3.06748 D7 -2.64830 0.00005 0.00579 0.00309 0.00888 -2.63942 D8 1.82315 0.00001 0.00554 0.00311 0.00865 1.83180 D9 -0.38858 0.00004 0.00563 0.00309 0.00871 -0.37987 D10 2.96153 0.00003 -0.00127 0.00007 -0.00120 2.96034 D11 0.89694 0.00001 -0.00142 0.00011 -0.00131 0.89563 D12 -1.22547 0.00002 -0.00108 -0.00003 -0.00111 -1.22659 D13 -3.05671 0.00002 0.00020 -0.00023 -0.00003 -3.05674 D14 1.15605 -0.00003 0.00021 -0.00048 -0.00027 1.15578 D15 -0.96562 -0.00001 -0.00015 -0.00015 -0.00030 -0.96592 D16 -1.28111 -0.00005 -0.00215 -0.00164 -0.00378 -1.28489 D17 0.84104 -0.00002 -0.00207 -0.00185 -0.00393 0.83711 D18 3.03315 -0.00002 -0.00183 -0.00231 -0.00415 3.02900 D19 -2.74314 -0.00002 -0.00553 -0.00467 -0.01019 -2.75333 D20 1.53178 -0.00006 -0.00509 -0.00536 -0.01045 1.52133 D21 -0.62373 -0.00005 -0.00622 -0.00506 -0.01128 -0.63501 D22 -2.74472 -0.00004 -0.00689 -0.00765 -0.01452 -2.75924 D23 1.54097 -0.00006 -0.00767 -0.00746 -0.01514 1.52583 D24 -0.59403 -0.00008 -0.00757 -0.00810 -0.01566 -0.60969 D25 -1.44354 -0.00005 0.00024 -0.00319 -0.00295 -1.44649 D26 2.69675 -0.00004 0.00042 -0.00285 -0.00242 2.69433 D27 0.57958 -0.00004 0.00003 -0.00276 -0.00272 0.57686 D28 1.99552 0.00013 0.00018 0.00301 0.00318 1.99870 D29 -0.16608 0.00002 0.00067 0.00211 0.00278 -0.16330 D30 -2.20578 0.00007 0.00051 0.00246 0.00296 -2.20282 D31 -0.91082 0.00001 0.00002 0.00175 0.00177 -0.90905 D32 1.24609 0.00001 0.00003 0.00143 0.00146 1.24755 D33 -3.04289 -0.00001 0.00005 0.00194 0.00200 -3.04089 D34 1.15915 0.00002 0.00038 0.00164 0.00202 1.16116 D35 -2.96713 0.00001 0.00039 0.00132 0.00170 -2.96542 D36 -0.97292 -0.00000 0.00041 0.00183 0.00224 -0.97068 D37 -2.98851 0.00000 -0.00014 0.00163 0.00149 -2.98702 D38 -0.83159 -0.00000 -0.00012 0.00131 0.00118 -0.83041 D39 1.16261 -0.00002 -0.00011 0.00182 0.00172 1.16433 D40 1.20992 -0.00002 0.00112 -0.00335 -0.00225 1.20767 D41 -2.98348 -0.00003 0.00056 -0.00275 -0.00218 -2.98566 D42 -0.85831 -0.00002 0.00104 -0.00310 -0.00205 -0.86036 D43 -2.96447 -0.00001 0.00121 -0.00336 -0.00216 -2.96663 D44 -0.87468 -0.00001 0.00065 -0.00275 -0.00209 -0.87677 D45 1.25049 -0.00000 0.00113 -0.00310 -0.00196 1.24853 D46 -0.91786 -0.00000 0.00119 -0.00312 -0.00194 -0.91981 D47 1.17193 -0.00001 0.00063 -0.00252 -0.00187 1.17005 D48 -2.98609 0.00000 0.00112 -0.00286 -0.00174 -2.98784 D49 -0.83979 -0.00001 -0.00052 0.00183 0.00131 -0.83847 D50 1.32309 0.00003 -0.00084 0.00245 0.00161 1.32470 D51 -2.99391 0.00002 0.00021 0.00234 0.00256 -2.99136 D52 -2.91290 0.00001 -0.00042 0.00167 0.00125 -2.91165 D53 -0.75002 0.00005 -0.00074 0.00229 0.00154 -0.74848 D54 1.21615 0.00004 0.00031 0.00218 0.00249 1.21865 D55 1.31809 -0.00002 -0.00067 0.00145 0.00079 1.31888 D56 -2.80221 0.00002 -0.00099 0.00207 0.00108 -2.80113 D57 -0.83604 0.00001 0.00007 0.00196 0.00203 -0.83400 D58 -2.44391 -0.00001 -0.00263 -0.00048 -0.00312 -2.44703 D59 -0.31389 0.00001 -0.00118 -0.00054 -0.00174 -0.31563 D60 1.68960 0.00000 -0.00235 -0.00018 -0.00254 1.68707 D61 1.69659 -0.00003 -0.00251 -0.00094 -0.00345 1.69313 D62 -2.45659 -0.00001 -0.00106 -0.00100 -0.00207 -2.45866 D63 -0.45309 -0.00001 -0.00223 -0.00064 -0.00287 -0.45596 D64 -0.42453 -0.00002 -0.00289 -0.00055 -0.00344 -0.42797 D65 1.70548 0.00000 -0.00144 -0.00061 -0.00206 1.70342 D66 -2.57420 -0.00000 -0.00261 -0.00025 -0.00286 -2.57706 D67 -1.44716 -0.00002 0.00177 -0.00162 0.00015 -1.44701 D68 2.75967 -0.00000 0.00107 -0.00104 0.00004 2.75970 D69 0.71642 0.00001 0.00209 -0.00109 0.00100 0.71742 D70 2.71020 -0.00002 0.00190 -0.00158 0.00034 2.71054 D71 0.63384 -0.00000 0.00120 -0.00099 0.00023 0.63406 D72 -1.40941 0.00001 0.00223 -0.00105 0.00119 -1.40822 D73 0.74184 -0.00003 0.00203 -0.00182 0.00021 0.74205 D74 -1.33452 -0.00001 0.00133 -0.00124 0.00010 -1.33443 D75 2.90542 0.00000 0.00236 -0.00129 0.00106 2.90647 Item Value Threshold Converged? Maximum Force 0.000274 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.014458 0.010000 NO RMS Displacement 0.003431 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609988 0.000000 3 O 1.607290 2.463279 0.000000 4 O 1.625232 2.492904 2.587273 0.000000 5 O 6.813513 5.348112 6.842109 7.040990 0.000000 6 O 4.179052 2.719757 4.815418 5.134961 4.462577 7 O 5.578917 4.373693 6.755068 6.120790 5.950830 8 O 7.480400 5.985829 8.371873 7.654603 4.421259 9 O 4.438526 2.885209 5.026361 4.691830 2.931414 10 O 1.473054 2.662904 2.584010 2.605731 8.002980 11 C 2.649348 1.447399 3.851291 3.052629 5.270698 12 C 6.628812 5.048333 6.882999 7.031981 1.420132 13 C 3.918239 2.390432 4.801366 4.444941 4.188072 14 C 5.865095 4.291989 6.436381 6.095243 2.385970 15 C 5.184829 3.789485 6.246785 5.530827 4.717433 16 C 6.270970 4.728006 7.084733 6.631322 3.769943 17 H 2.170477 2.541725 0.972020 2.764119 6.176051 18 H 2.156286 3.310048 3.118704 0.971565 7.998915 19 H 7.412265 5.978049 7.275790 7.744058 0.968734 20 H 3.584159 2.209136 3.990291 4.701484 4.579890 21 H 6.289517 5.158500 7.555040 6.673590 6.529987 22 H 8.019171 6.544430 8.956481 8.299396 5.180592 23 H 2.841758 2.086957 4.244404 3.398672 6.221805 24 H 2.976797 2.080593 4.212291 2.760476 5.377496 25 H 7.646652 6.048632 7.958784 8.042308 2.092442 26 H 6.312992 4.749184 6.468909 6.961149 2.096615 27 H 6.373683 4.886582 6.982729 6.333058 2.542915 28 H 5.319309 4.060647 6.493704 5.341241 5.047304 29 H 6.581266 5.027790 7.291630 7.176670 4.003160 6 7 8 9 10 6 O 0.000000 7 O 2.735818 0.000000 8 O 4.258634 3.225766 0.000000 9 O 2.344307 3.590027 3.530286 0.000000 10 O 4.686477 5.717206 8.127204 5.460659 0.000000 11 C 2.410932 3.166120 4.883701 2.392446 3.327702 12 C 3.520416 4.777530 3.328981 2.452570 7.632961 13 C 1.405764 2.454875 3.646097 1.420296 4.617238 14 C 3.003586 3.682743 2.426261 1.446585 6.813309 15 C 2.380362 1.413760 2.489271 2.313297 5.681933 16 C 2.855561 2.499223 1.422305 2.386627 6.932875 17 H 4.815606 6.885629 8.128925 4.655192 3.414735 18 H 5.900718 6.664040 8.383334 5.583866 2.630115 19 H 4.986808 6.657192 5.129910 3.761397 8.595438 20 H 0.973176 3.614801 5.119745 2.608765 4.178158 21 H 3.688388 0.968740 3.174868 4.249117 6.375870 22 H 4.570226 3.182179 0.968807 4.281231 8.530446 23 H 2.715988 2.860433 5.242776 3.328334 2.999638 24 H 3.351071 3.682194 4.944789 2.569393 3.790789 25 H 4.252743 5.082085 3.069571 3.377309 8.585620 26 H 2.950001 4.665314 3.887007 2.638478 7.225257 27 H 4.002823 4.303664 2.457103 2.061419 7.395623 28 H 3.312766 2.084134 2.614468 2.610157 5.866678 29 H 2.659291 2.625543 2.084146 2.959156 7.143506 11 12 13 14 15 11 C 0.000000 12 C 4.733803 0.000000 13 C 1.523084 3.390451 0.000000 14 C 3.633279 1.518892 2.339920 0.000000 15 C 2.564623 3.676505 1.533936 2.392287 0.000000 16 C 3.756359 2.553445 2.361709 1.537897 1.535544 17 H 3.924135 6.384065 4.708164 6.033188 6.193209 18 H 3.756375 7.959648 5.227095 6.967210 6.204896 19 H 6.036518 1.949054 4.930042 3.226135 5.505791 20 H 2.456928 3.878870 1.920580 3.536026 3.216427 21 H 3.843815 5.356809 3.249292 4.180110 1.940274 22 H 5.408931 3.971289 4.161701 3.232224 2.869156 23 H 1.094075 5.532052 2.146885 4.405823 2.771226 24 H 1.092522 5.009668 2.167309 3.759064 2.882668 25 H 5.597880 1.103511 4.170627 2.134285 4.103533 26 H 4.612885 1.100201 3.256751 2.140432 3.770894 27 H 4.150085 2.141037 3.098107 1.096244 2.946744 28 H 2.698892 4.201388 2.144475 2.728520 1.100486 29 H 4.219629 2.614826 2.737859 2.186077 2.143928 16 17 18 19 20 16 C 0.000000 17 H 6.869410 0.000000 18 H 7.404806 3.464631 0.000000 19 H 4.484294 6.584477 8.712148 0.000000 20 H 3.702519 3.994290 5.488902 5.028737 0.000000 21 H 2.876967 7.688712 7.150317 7.272570 4.568667 22 H 1.949035 8.784643 8.991478 5.804928 5.496676 23 H 4.178826 4.540964 3.878157 6.968374 2.858996 24 H 4.031936 4.174190 3.439058 6.228184 3.437496 25 H 2.698786 7.481174 8.952459 2.373945 4.744880 26 H 2.840995 6.043053 7.884342 2.313476 3.211879 27 H 2.163202 6.512259 7.181345 3.464298 4.501506 28 H 2.144542 6.410630 5.955956 5.929005 4.026545 29 H 1.098025 7.123408 7.957175 4.530041 3.536711 21 22 23 24 25 21 H 0.000000 22 H 2.994162 0.000000 23 H 3.480973 5.607896 0.000000 24 H 4.161892 5.575993 1.800181 0.000000 25 H 5.534492 3.577625 6.307008 5.857771 0.000000 26 H 5.379935 4.369064 5.329345 5.112200 1.787268 27 H 4.617690 3.403005 4.962652 3.986196 2.526297 28 H 2.195549 3.129505 2.941625 2.586163 4.618473 29 H 3.131072 2.190410 4.534396 4.722776 2.624412 26 27 28 29 26 H 0.000000 27 H 3.040571 0.000000 28 H 4.516297 2.880348 0.000000 29 H 2.539291 3.028253 3.032165 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.305753 0.095555 -0.000470 2 8 0 -1.712906 0.252243 -0.174678 3 8 0 -3.790898 1.500848 -0.611347 4 8 0 -3.449931 0.224500 1.613211 5 8 0 2.827345 3.059615 0.152567 6 8 0 0.543440 -0.370683 -1.559576 7 8 0 1.494643 -2.703933 -0.493810 8 8 0 4.031034 -1.151595 0.756201 9 8 0 1.064187 0.735510 0.440658 10 8 0 -3.985108 -1.075671 -0.580639 11 6 0 -0.821462 -0.736202 0.393890 12 6 0 3.083735 1.801396 -0.454000 13 6 0 0.570501 -0.454787 -0.156591 14 6 0 2.510567 0.711752 0.435487 15 6 0 1.621636 -1.500355 0.236936 16 6 0 2.913762 -0.706130 -0.002887 17 1 0 -3.281559 2.250356 -0.259731 18 1 0 -4.225824 -0.277114 1.913728 19 1 0 3.126825 3.749970 -0.457488 20 1 0 -0.198552 0.218146 -1.782736 21 1 0 1.919143 -3.405586 0.021883 22 1 0 4.469002 -1.852994 0.251414 23 1 0 -1.135112 -1.736710 0.081466 24 1 0 -0.834039 -0.647459 1.482729 25 1 0 4.166848 1.618405 -0.559443 26 1 0 2.619813 1.721883 -1.448432 27 1 0 2.847203 0.881558 1.464851 28 1 0 1.532652 -1.677196 1.319469 29 1 0 3.133002 -0.737319 -1.078349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8104490 0.2426499 0.2071285 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.6350026899 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1254.84961650 A.U. after 8 cycles Convg = 0.9951D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000194411 RMS 0.000040236 Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00281 0.00351 0.00366 0.00396 Eigenvalues --- 0.00871 0.01246 0.01331 0.01387 0.02586 Eigenvalues --- 0.03037 0.03826 0.04465 0.04896 0.05086 Eigenvalues --- 0.05337 0.05380 0.05517 0.05593 0.05667 Eigenvalues --- 0.05759 0.05936 0.06022 0.06098 0.06250 Eigenvalues --- 0.06373 0.07690 0.10050 0.10766 0.11134 Eigenvalues --- 0.11488 0.12989 0.13721 0.13872 0.14141 Eigenvalues --- 0.14404 0.14817 0.15375 0.15953 0.16009 Eigenvalues --- 0.16047 0.16060 0.16383 0.17014 0.17903 Eigenvalues --- 0.19224 0.19716 0.21415 0.22005 0.22305 Eigenvalues --- 0.22703 0.24074 0.25629 0.27077 0.27609 Eigenvalues --- 0.27845 0.28489 0.34128 0.34253 0.34312 Eigenvalues --- 0.34355 0.34492 0.34682 0.34847 0.38744 Eigenvalues --- 0.38947 0.40787 0.41519 0.42010 0.42092 Eigenvalues --- 0.47354 0.51091 0.51157 0.51306 0.51387 Eigenvalues --- 0.64194 0.76952 0.82879 0.94131 0.99804 Eigenvalues --- 1.023541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.38251 -0.02137 -0.78138 0.39414 0.25773 DIIS coeff's: -0.30210 -0.04388 0.09336 0.04585 -0.02291 DIIS coeff's: -0.00530 0.00045 0.00289 Cosine: 0.760 > 0.500 Length: 1.584 GDIIS step was calculated using 13 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00411082 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04244 0.00005 -0.00005 0.00007 0.00002 3.04246 R2 3.03734 -0.00008 -0.00013 -0.00004 -0.00017 3.03717 R3 3.07124 -0.00004 -0.00001 -0.00003 -0.00004 3.07121 R4 2.78367 -0.00002 -0.00010 0.00004 -0.00007 2.78360 R5 2.73519 0.00005 -0.00007 0.00010 0.00003 2.73522 R6 1.83685 0.00016 0.00019 0.00003 0.00022 1.83707 R7 1.83599 0.00019 0.00031 -0.00002 0.00029 1.83628 R8 2.68366 -0.00003 -0.00015 0.00006 -0.00009 2.68357 R9 1.83064 -0.00000 0.00002 -0.00002 -0.00000 1.83064 R10 2.65651 -0.00019 -0.00045 -0.00014 -0.00059 2.65592 R11 1.83904 -0.00003 -0.00002 -0.00005 -0.00007 1.83897 R12 2.67162 -0.00007 -0.00002 -0.00021 -0.00023 2.67139 R13 1.83065 -0.00001 -0.00003 0.00005 0.00002 1.83067 R14 2.68777 -0.00002 -0.00033 -0.00004 -0.00036 2.68741 R15 1.83078 -0.00001 -0.00002 0.00004 0.00002 1.83080 R16 2.68397 0.00002 0.00017 0.00005 0.00021 2.68418 R17 2.73365 -0.00006 0.00016 -0.00024 -0.00010 2.73354 R18 2.87821 0.00012 0.00033 0.00023 0.00056 2.87877 R19 2.06750 0.00000 0.00000 -0.00000 0.00000 2.06751 R20 2.06457 -0.00001 -0.00002 -0.00003 -0.00005 2.06451 R21 2.87029 -0.00002 -0.00019 -0.00004 -0.00023 2.87006 R22 2.08533 0.00002 0.00001 0.00004 0.00005 2.08539 R23 2.07908 0.00002 -0.00001 0.00010 0.00010 2.07917 R24 2.89872 -0.00006 -0.00012 -0.00006 -0.00018 2.89854 R25 2.90621 -0.00002 -0.00017 -0.00024 -0.00042 2.90579 R26 2.07160 0.00003 0.00008 0.00011 0.00019 2.07179 R27 2.90176 0.00005 0.00006 -0.00007 0.00001 2.90177 R28 2.07962 0.00003 0.00007 0.00007 0.00015 2.07976 R29 2.07497 0.00002 0.00007 0.00004 0.00011 2.07508 A1 1.74407 -0.00002 0.00005 -0.00011 -0.00006 1.74402 A2 1.75939 0.00001 0.00000 0.00013 0.00013 1.75952 A3 2.08408 0.00002 0.00009 -0.00004 0.00005 2.08413 A4 1.85586 0.00002 0.00005 0.00006 0.00011 1.85597 A5 1.98917 0.00001 -0.00010 0.00014 0.00004 1.98921 A6 1.99679 -0.00004 -0.00007 -0.00016 -0.00023 1.99656 A7 2.09482 -0.00002 -0.00027 0.00024 -0.00003 2.09479 A8 1.95900 -0.00004 -0.00073 0.00034 -0.00039 1.95861 A9 1.91452 -0.00005 -0.00034 -0.00000 -0.00034 1.91418 A10 1.88241 0.00001 0.00021 -0.00010 0.00012 1.88253 A11 1.85431 0.00001 0.00033 -0.00003 0.00030 1.85461 A12 1.87769 0.00004 0.00010 0.00004 0.00014 1.87783 A13 1.87946 0.00002 0.00032 -0.00023 0.00008 1.87954 A14 1.90951 0.00002 0.00070 0.00007 0.00075 1.91026 A15 1.86996 0.00005 -0.00012 0.00034 0.00022 1.87017 A16 1.91322 -0.00002 -0.00008 -0.00000 -0.00008 1.91313 A17 1.90597 -0.00002 0.00010 -0.00021 -0.00011 1.90586 A18 1.90473 0.00000 0.00005 0.00004 0.00010 1.90482 A19 1.93448 -0.00003 -0.00008 -0.00012 -0.00020 1.93428 A20 1.93433 0.00001 0.00012 -0.00004 0.00008 1.93441 A21 1.89373 -0.00006 -0.00035 0.00008 -0.00027 1.89346 A22 1.94436 0.00003 0.00011 0.00014 0.00025 1.94461 A23 1.95407 0.00001 0.00000 -0.00007 -0.00007 1.95401 A24 1.88323 0.00001 -0.00012 0.00028 0.00016 1.88340 A25 1.89478 0.00002 0.00044 -0.00039 0.00005 1.89483 A26 1.89181 -0.00002 -0.00008 -0.00005 -0.00013 1.89168 A27 1.95652 -0.00001 -0.00025 -0.00003 -0.00028 1.95625 A28 1.93282 0.00005 -0.00009 0.00051 0.00042 1.93324 A29 1.88600 0.00001 0.00005 0.00007 0.00012 1.88612 A30 1.89709 0.00000 0.00012 -0.00015 -0.00002 1.89706 A31 1.79792 -0.00001 0.00043 -0.00011 0.00031 1.79823 A32 1.99062 -0.00005 -0.00025 -0.00034 -0.00059 1.99003 A33 1.94724 -0.00007 -0.00055 -0.00019 -0.00073 1.94651 A34 1.85282 -0.00000 -0.00017 0.00009 -0.00009 1.85273 A35 1.87668 0.00005 0.00048 0.00031 0.00080 1.87748 A36 1.97746 0.00009 0.00081 0.00008 0.00089 1.97835 A37 1.89957 -0.00002 -0.00024 0.00003 -0.00021 1.89936 A38 1.90706 -0.00004 -0.00034 -0.00031 -0.00065 1.90641 A39 1.96723 -0.00004 -0.00017 -0.00028 -0.00046 1.96676 A40 2.02105 0.00004 0.00030 0.00016 0.00045 2.02149 A41 1.94377 0.00001 0.00006 -0.00009 -0.00001 1.94375 A42 1.75585 -0.00001 -0.00009 -0.00001 -0.00007 1.75579 A43 1.88230 0.00003 0.00026 0.00019 0.00045 1.88275 A44 1.88051 -0.00003 -0.00039 0.00005 -0.00035 1.88017 A45 1.92045 -0.00001 -0.00005 -0.00035 -0.00040 1.92005 A46 1.99947 0.00000 0.00016 0.00008 0.00023 1.99970 A47 1.93584 0.00000 0.00032 -0.00007 0.00026 1.93610 A48 1.78414 -0.00001 -0.00052 -0.00021 -0.00071 1.78343 A49 1.93663 0.00001 -0.00029 0.00040 0.00011 1.93674 A50 1.88210 0.00001 0.00030 0.00017 0.00046 1.88256 D1 3.01494 -0.00006 -0.00112 -0.00115 -0.00227 3.01267 D2 1.11413 -0.00008 -0.00119 -0.00122 -0.00240 1.11173 D3 -1.08835 -0.00005 -0.00115 -0.00109 -0.00224 -1.09059 D4 -0.82362 0.00002 -0.00004 0.00046 0.00042 -0.82320 D5 0.99948 0.00002 -0.00000 0.00057 0.00057 1.00004 D6 -3.06748 -0.00000 -0.00012 0.00050 0.00038 -3.06710 D7 -2.63942 -0.00000 -0.00068 0.00083 0.00015 -2.63927 D8 1.83180 0.00001 -0.00075 0.00089 0.00014 1.83194 D9 -0.37987 0.00001 -0.00061 0.00078 0.00017 -0.37970 D10 2.96034 0.00004 0.00109 0.00096 0.00205 2.96239 D11 0.89563 0.00002 0.00114 0.00072 0.00186 0.89749 D12 -1.22659 0.00002 0.00098 0.00090 0.00188 -1.22471 D13 -3.05674 -0.00001 -0.00056 0.00004 -0.00052 -3.05726 D14 1.15578 -0.00000 -0.00026 -0.00044 -0.00070 1.15508 D15 -0.96592 -0.00001 -0.00024 -0.00043 -0.00067 -0.96659 D16 -1.28489 -0.00002 -0.00310 0.00116 -0.00193 -1.28682 D17 0.83711 0.00002 -0.00317 0.00132 -0.00185 0.83526 D18 3.02900 -0.00001 -0.00351 0.00128 -0.00223 3.02677 D19 -2.75333 -0.00001 -0.00194 -0.00095 -0.00287 -2.75620 D20 1.52133 -0.00000 -0.00190 -0.00084 -0.00275 1.51857 D21 -0.63501 0.00000 -0.00167 -0.00096 -0.00263 -0.63764 D22 -2.75924 -0.00002 -0.00344 -0.00154 -0.00497 -2.76421 D23 1.52583 -0.00000 -0.00285 -0.00109 -0.00395 1.52188 D24 -0.60969 -0.00002 -0.00361 -0.00132 -0.00493 -0.61463 D25 -1.44649 -0.00001 -0.00458 -0.00051 -0.00509 -1.45158 D26 2.69433 -0.00007 -0.00439 -0.00103 -0.00542 2.68890 D27 0.57686 -0.00001 -0.00439 -0.00051 -0.00490 0.57196 D28 1.99870 0.00010 0.00657 0.00090 0.00748 2.00618 D29 -0.16330 0.00004 0.00602 0.00086 0.00689 -0.15641 D30 -2.20282 0.00007 0.00626 0.00103 0.00729 -2.19553 D31 -0.90905 -0.00002 -0.00051 -0.00011 -0.00061 -0.90967 D32 1.24755 0.00001 -0.00079 0.00009 -0.00070 1.24685 D33 -3.04089 -0.00003 -0.00033 -0.00034 -0.00067 -3.04156 D34 1.16116 -0.00001 -0.00064 0.00011 -0.00054 1.16062 D35 -2.96542 0.00002 -0.00093 0.00031 -0.00063 -2.96605 D36 -0.97068 -0.00002 -0.00047 -0.00013 -0.00059 -0.97127 D37 -2.98702 -0.00001 -0.00051 0.00001 -0.00050 -2.98751 D38 -0.83041 0.00002 -0.00080 0.00021 -0.00059 -0.83100 D39 1.16433 -0.00002 -0.00033 -0.00022 -0.00055 1.16378 D40 1.20767 -0.00000 0.00061 0.00046 0.00106 1.20873 D41 -2.98566 0.00000 0.00056 0.00049 0.00104 -2.98462 D42 -0.86036 -0.00000 0.00049 0.00016 0.00066 -0.85971 D43 -2.96663 0.00000 0.00047 0.00084 0.00131 -2.96532 D44 -0.87677 0.00001 0.00042 0.00087 0.00129 -0.87548 D45 1.24853 0.00000 0.00035 0.00055 0.00090 1.24943 D46 -0.91981 0.00000 0.00055 0.00073 0.00128 -0.91853 D47 1.17005 0.00001 0.00050 0.00076 0.00126 1.17131 D48 -2.98784 0.00000 0.00043 0.00044 0.00087 -2.98697 D49 -0.83847 -0.00003 0.00074 -0.00019 0.00055 -0.83792 D50 1.32470 -0.00000 0.00096 -0.00015 0.00081 1.32551 D51 -2.99136 -0.00003 0.00058 -0.00003 0.00055 -2.99081 D52 -2.91165 -0.00002 0.00079 -0.00013 0.00066 -2.91100 D53 -0.74848 0.00001 0.00100 -0.00009 0.00091 -0.74757 D54 1.21865 -0.00002 0.00063 0.00003 0.00066 1.21930 D55 1.31888 0.00000 0.00050 0.00028 0.00078 1.31966 D56 -2.80113 0.00003 0.00071 0.00033 0.00104 -2.80009 D57 -0.83400 0.00000 0.00034 0.00044 0.00078 -0.83322 D58 -2.44703 -0.00002 -0.00491 -0.00068 -0.00560 -2.45262 D59 -0.31563 -0.00003 -0.00505 -0.00088 -0.00593 -0.32156 D60 1.68707 -0.00002 -0.00510 -0.00062 -0.00572 1.68135 D61 1.69313 0.00002 -0.00461 -0.00056 -0.00517 1.68796 D62 -2.45866 0.00001 -0.00475 -0.00075 -0.00550 -2.46416 D63 -0.45596 0.00002 -0.00480 -0.00049 -0.00529 -0.46125 D64 -0.42797 0.00001 -0.00461 -0.00042 -0.00503 -0.43300 D65 1.70342 0.00000 -0.00474 -0.00062 -0.00536 1.69806 D66 -2.57706 0.00001 -0.00480 -0.00036 -0.00515 -2.58221 D67 -1.44701 -0.00003 0.00208 -0.00017 0.00191 -1.44510 D68 2.75970 -0.00001 0.00238 0.00035 0.00274 2.76244 D69 0.71742 -0.00002 0.00284 -0.00008 0.00276 0.72018 D70 2.71054 0.00000 0.00220 0.00009 0.00229 2.71283 D71 0.63406 0.00003 0.00250 0.00061 0.00312 0.63719 D72 -1.40822 0.00002 0.00296 0.00019 0.00314 -1.40508 D73 0.74205 -0.00002 0.00208 -0.00013 0.00194 0.74399 D74 -1.33443 0.00001 0.00238 0.00039 0.00277 -1.33165 D75 2.90647 -0.00000 0.00284 -0.00004 0.00279 2.90927 Item Value Threshold Converged? Maximum Force 0.000194 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.019123 0.010000 NO RMS Displacement 0.004109 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609998 0.000000 3 O 1.607201 2.463159 0.000000 4 O 1.625214 2.493030 2.587289 0.000000 5 O 6.816882 5.352767 6.846959 7.038550 0.000000 6 O 4.181232 2.720914 4.818202 5.135507 4.472132 7 O 5.579457 4.373445 6.755875 6.118826 5.953028 8 O 7.480665 5.986459 8.372088 7.652216 4.418156 9 O 4.438100 2.885293 5.025095 4.690270 2.930869 10 O 1.473019 2.662920 2.583936 2.605497 8.008388 11 C 2.649350 1.447416 3.851031 3.051365 5.272138 12 C 6.633075 5.053147 6.887852 7.031247 1.420084 13 C 3.918852 2.390877 4.801787 4.443945 4.191150 14 C 5.865035 4.292852 6.436691 6.091727 2.385601 15 C 5.184910 3.789491 6.246826 5.528416 4.717509 16 C 6.271143 4.728245 7.084899 6.628750 3.769834 17 H 2.170219 2.541111 0.972137 2.764131 6.178883 18 H 2.156142 3.310122 3.118688 0.971716 7.996355 19 H 7.418287 5.984817 7.283513 7.743623 0.968733 20 H 3.585958 2.210091 3.993331 4.702553 4.592783 21 H 6.291143 5.159268 7.556618 6.672759 6.529662 22 H 8.017959 6.543483 8.955724 8.295439 5.180416 23 H 2.842408 2.086913 4.245039 3.397795 6.224231 24 H 2.975834 2.080506 4.210713 2.757987 5.374472 25 H 7.650580 6.052962 7.963626 8.040902 2.092599 26 H 6.320733 4.756541 6.476368 6.964064 2.096567 27 H 6.369981 4.884828 6.980311 6.325257 2.542043 28 H 5.318485 4.060398 6.492623 5.337743 5.043488 29 H 6.581007 5.026833 7.291144 7.173849 4.004933 6 7 8 9 10 6 O 0.000000 7 O 2.734895 0.000000 8 O 4.258533 3.225183 0.000000 9 O 2.343923 3.589865 3.531499 0.000000 10 O 4.689653 5.719734 8.129066 5.461345 0.000000 11 C 2.411277 3.165578 4.883853 2.392756 3.328679 12 C 3.529753 4.781360 3.326100 2.451814 7.639697 13 C 1.405453 2.454317 3.646396 1.420404 4.619060 14 C 3.006868 3.682603 2.425581 1.446529 6.814811 15 C 2.380145 1.413636 2.489300 2.313592 5.683751 16 C 2.855908 2.499474 1.422113 2.386324 6.934869 17 H 4.817055 6.884842 8.127584 4.652523 3.414583 18 H 5.901426 6.662308 8.381045 5.582650 2.629493 19 H 4.998684 6.661369 5.126315 3.760836 8.604047 20 H 0.973141 3.613233 5.120484 2.609402 4.179780 21 H 3.687490 0.968749 3.172893 4.249465 6.379647 22 H 4.568717 3.179435 0.968817 4.281488 8.530681 23 H 2.716301 2.860131 5.242816 3.328717 3.001532 24 H 3.351167 3.681388 4.944491 2.569736 3.790909 25 H 4.261318 5.085585 3.065352 3.376761 8.592184 26 H 2.962390 4.672960 3.884961 2.637069 7.236278 27 H 4.004487 4.300062 2.456843 2.062031 7.392861 28 H 3.312752 2.084078 2.614985 2.611205 5.867509 29 H 2.658044 2.627357 2.084205 2.956239 7.145596 11 12 13 14 15 11 C 0.000000 12 C 4.736503 0.000000 13 C 1.523380 3.394200 0.000000 14 C 3.632684 1.518769 2.340582 0.000000 15 C 2.564303 3.678126 1.533843 2.391433 0.000000 16 C 3.756080 2.553907 2.361575 1.537678 1.535549 17 H 3.922870 6.386452 4.707230 6.031896 6.191703 18 H 3.755362 7.959131 5.226366 6.963755 6.202721 19 H 6.039775 1.949088 4.934451 3.225887 5.507115 20 H 2.456793 3.890275 1.920486 3.540694 3.216197 21 H 3.844526 5.358165 3.249354 4.178704 1.940266 22 H 5.407245 3.971480 4.160454 3.232443 2.867486 23 H 1.094077 5.536002 2.147216 4.405545 2.771140 24 H 1.092493 5.008738 2.167407 3.756379 2.881837 25 H 5.599960 1.103539 4.173735 2.134321 4.104646 26 H 4.618847 1.100252 3.262711 2.140399 3.775437 27 H 4.145911 2.140848 3.096523 1.096345 2.942755 28 H 2.698465 4.199843 2.144787 2.725851 1.100563 29 H 4.218677 2.617062 2.736316 2.186009 2.144322 16 17 18 19 20 16 C 0.000000 17 H 6.867857 0.000000 18 H 7.402469 3.464840 0.000000 19 H 4.484590 6.589720 8.711732 0.000000 20 H 3.703470 3.996723 5.489839 5.044360 0.000000 21 H 2.876119 7.688587 7.149815 7.273838 4.567386 22 H 1.948929 8.782500 8.987462 5.804858 5.495843 23 H 4.178891 4.540578 3.877422 6.973134 2.858080 24 H 4.030807 4.171668 3.437001 6.226511 3.437620 25 H 2.699159 7.483556 8.951184 2.373954 4.755380 26 H 2.842309 6.047192 7.887939 2.313720 3.225864 27 H 2.162607 6.508945 7.173101 3.463450 4.504957 28 H 2.144343 6.408131 5.952611 5.926148 4.026544 29 H 1.098085 7.120866 7.954845 4.532629 3.535691 21 22 23 24 25 21 H 0.000000 22 H 2.989301 0.000000 23 H 3.482100 5.605793 0.000000 24 H 4.162532 5.573924 1.800210 0.000000 25 H 5.534977 3.577708 6.310306 5.856218 0.000000 26 H 5.385195 4.369787 5.337464 5.114556 1.787249 27 H 4.612581 3.403490 4.958122 3.979310 2.526592 28 H 2.196254 3.128194 2.941272 2.585142 4.616197 29 H 3.131869 2.191795 4.534473 4.721148 2.628016 26 27 28 29 26 H 0.000000 27 H 3.040483 0.000000 28 H 4.518111 2.873183 0.000000 29 H 2.541416 3.028885 3.032583 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.306475 0.096549 0.000312 2 8 0 -1.713906 0.251190 -0.178300 3 8 0 -3.791680 1.500408 -0.613568 4 8 0 -3.446724 0.230249 1.613934 5 8 0 2.831048 3.059105 0.155053 6 8 0 0.542653 -0.378046 -1.562272 7 8 0 1.493356 -2.706042 -0.486981 8 8 0 4.030773 -1.150452 0.755380 9 8 0 1.063813 0.737457 0.432225 10 8 0 -3.988412 -1.075733 -0.574581 11 6 0 -0.821894 -0.734919 0.393465 12 6 0 3.087704 1.801538 -0.452641 13 6 0 0.569974 -0.455792 -0.159237 14 6 0 2.510111 0.711642 0.433459 15 6 0 1.620812 -1.499753 0.238960 16 6 0 2.913037 -0.706499 -0.003552 17 1 0 -3.280214 2.250270 -0.265485 18 1 0 -4.222489 -0.270040 1.917466 19 1 0 3.133828 3.750080 -0.452664 20 1 0 -0.200424 0.208265 -1.788280 21 1 0 1.919765 -3.405449 0.030202 22 1 0 4.466104 -1.855529 0.253424 23 1 0 -1.135910 -1.736669 0.085412 24 1 0 -0.833510 -0.641629 1.481906 25 1 0 4.170877 1.617082 -0.555157 26 1 0 2.626720 1.724218 -1.448668 27 1 0 2.843275 0.880164 1.464271 28 1 0 1.531888 -1.672341 1.322262 29 1 0 3.131386 -0.739035 -1.079217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103029 0.2425693 0.2070450 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.5376336523 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1254.84961864 A.U. after 8 cycles Convg = 0.8641D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084020 RMS 0.000018276 Step number 17 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 2.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00298 0.00336 0.00378 0.00387 Eigenvalues --- 0.00750 0.01273 0.01330 0.01387 0.02524 Eigenvalues --- 0.03018 0.03438 0.04446 0.04805 0.04904 Eigenvalues --- 0.05338 0.05390 0.05515 0.05634 0.05659 Eigenvalues --- 0.05757 0.05920 0.06023 0.06094 0.06158 Eigenvalues --- 0.06369 0.07695 0.10014 0.10761 0.11137 Eigenvalues --- 0.11538 0.12733 0.13681 0.13848 0.14140 Eigenvalues --- 0.14312 0.14571 0.15388 0.15950 0.15976 Eigenvalues --- 0.16021 0.16059 0.16293 0.16964 0.17892 Eigenvalues --- 0.19196 0.19541 0.21413 0.21916 0.22226 Eigenvalues --- 0.22952 0.24116 0.25634 0.26906 0.27608 Eigenvalues --- 0.28013 0.28798 0.34126 0.34243 0.34311 Eigenvalues --- 0.34339 0.34512 0.34649 0.34843 0.38741 Eigenvalues --- 0.39013 0.40367 0.41296 0.41535 0.42113 Eigenvalues --- 0.47834 0.51078 0.51159 0.51303 0.51378 Eigenvalues --- 0.64209 0.76883 0.80336 0.93770 0.99821 Eigenvalues --- 1.026881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.29180 -0.13939 -0.16125 -0.08924 0.13809 DIIS coeff's: -0.01523 -0.05132 0.01444 0.01211 Cosine: 0.698 > 0.500 Length: 1.327 GDIIS step was calculated using 9 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00205670 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04246 0.00005 0.00004 0.00002 0.00006 3.04252 R2 3.03717 -0.00000 -0.00004 -0.00004 -0.00008 3.03709 R3 3.07121 -0.00002 0.00003 -0.00006 -0.00003 3.07118 R4 2.78360 0.00004 -0.00004 0.00005 0.00001 2.78362 R5 2.73522 0.00003 0.00003 0.00003 0.00005 2.73527 R6 1.83707 0.00006 0.00014 -0.00001 0.00012 1.83720 R7 1.83628 0.00005 0.00018 -0.00005 0.00013 1.83641 R8 2.68357 -0.00000 -0.00008 0.00004 -0.00003 2.68353 R9 1.83064 -0.00000 0.00000 -0.00000 -0.00000 1.83064 R10 2.65592 -0.00008 -0.00030 -0.00010 -0.00040 2.65553 R11 1.83897 -0.00000 -0.00003 0.00001 -0.00002 1.83896 R12 2.67139 -0.00001 -0.00011 0.00001 -0.00009 2.67129 R13 1.83067 -0.00001 0.00000 0.00000 0.00000 1.83067 R14 2.68741 0.00006 -0.00016 0.00016 0.00001 2.68741 R15 1.83080 0.00000 0.00000 0.00002 0.00003 1.83082 R16 2.68418 0.00005 0.00008 0.00017 0.00025 2.68442 R17 2.73354 -0.00005 -0.00000 -0.00016 -0.00016 2.73338 R18 2.87877 -0.00003 0.00022 -0.00020 0.00002 2.87879 R19 2.06751 0.00000 0.00001 -0.00000 0.00000 2.06751 R20 2.06451 -0.00000 -0.00003 -0.00000 -0.00003 2.06448 R21 2.87006 0.00001 -0.00006 0.00001 -0.00005 2.87001 R22 2.08539 -0.00000 0.00003 -0.00003 -0.00000 2.08539 R23 2.07917 0.00001 0.00002 0.00004 0.00007 2.07924 R24 2.89854 -0.00001 -0.00009 0.00004 -0.00004 2.89850 R25 2.90579 0.00001 -0.00014 -0.00002 -0.00016 2.90562 R26 2.07179 0.00001 0.00007 0.00003 0.00010 2.07189 R27 2.90177 0.00002 0.00004 0.00002 0.00007 2.90184 R28 2.07976 -0.00000 0.00006 -0.00001 0.00005 2.07981 R29 2.07508 -0.00001 0.00005 -0.00003 0.00001 2.07509 A1 1.74402 -0.00001 -0.00005 -0.00002 -0.00006 1.74395 A2 1.75952 -0.00001 0.00005 -0.00001 0.00004 1.75956 A3 2.08413 0.00002 0.00005 0.00007 0.00012 2.08425 A4 1.85597 0.00002 0.00006 0.00004 0.00010 1.85607 A5 1.98921 -0.00000 0.00002 -0.00002 -0.00000 1.98921 A6 1.99656 -0.00001 -0.00011 -0.00006 -0.00017 1.99639 A7 2.09479 0.00002 -0.00010 0.00017 0.00007 2.09486 A8 1.95861 0.00001 -0.00029 0.00020 -0.00009 1.95853 A9 1.91418 -0.00002 -0.00021 -0.00003 -0.00024 1.91394 A10 1.88253 0.00000 0.00008 -0.00005 0.00003 1.88256 A11 1.85461 0.00000 0.00014 0.00001 0.00015 1.85476 A12 1.87783 0.00002 0.00012 0.00002 0.00014 1.87797 A13 1.87954 0.00001 0.00012 -0.00006 0.00006 1.87960 A14 1.91026 -0.00000 0.00036 -0.00001 0.00033 1.91059 A15 1.87017 -0.00004 0.00001 -0.00019 -0.00017 1.87000 A16 1.91313 0.00001 -0.00005 0.00003 -0.00002 1.91311 A17 1.90586 0.00002 0.00001 0.00016 0.00016 1.90602 A18 1.90482 0.00001 0.00005 -0.00000 0.00005 1.90487 A19 1.93428 -0.00001 -0.00008 -0.00006 -0.00014 1.93414 A20 1.93441 0.00000 0.00006 0.00006 0.00012 1.93453 A21 1.89346 -0.00001 -0.00013 0.00001 -0.00012 1.89334 A22 1.94461 -0.00000 0.00006 -0.00004 0.00002 1.94464 A23 1.95401 0.00001 -0.00005 0.00008 0.00003 1.95404 A24 1.88340 0.00001 0.00010 0.00004 0.00014 1.88354 A25 1.89483 0.00000 0.00010 -0.00010 -0.00000 1.89483 A26 1.89168 -0.00001 -0.00006 -0.00001 -0.00007 1.89161 A27 1.95625 -0.00000 -0.00012 -0.00001 -0.00013 1.95612 A28 1.93324 -0.00000 0.00011 -0.00008 0.00003 1.93327 A29 1.88612 0.00001 0.00006 0.00010 0.00016 1.88628 A30 1.89706 0.00000 0.00001 -0.00005 -0.00004 1.89702 A31 1.79823 0.00000 0.00021 0.00010 0.00030 1.79853 A32 1.99003 -0.00001 -0.00026 -0.00004 -0.00030 1.98973 A33 1.94651 -0.00002 -0.00030 0.00000 -0.00029 1.94622 A34 1.85273 0.00001 -0.00002 0.00007 0.00004 1.85277 A35 1.87748 0.00001 0.00032 0.00002 0.00034 1.87782 A36 1.97835 0.00001 0.00044 -0.00002 0.00042 1.97878 A37 1.89936 0.00000 -0.00015 0.00006 -0.00010 1.89926 A38 1.90641 -0.00002 -0.00029 -0.00013 -0.00042 1.90599 A39 1.96676 -0.00001 -0.00022 0.00004 -0.00017 1.96659 A40 2.02149 0.00002 0.00022 0.00013 0.00035 2.02185 A41 1.94375 0.00000 0.00000 0.00004 0.00004 1.94380 A42 1.75579 -0.00001 0.00004 -0.00007 -0.00003 1.75576 A43 1.88275 0.00001 0.00020 -0.00009 0.00011 1.88285 A44 1.88017 -0.00002 -0.00024 -0.00008 -0.00032 1.87985 A45 1.92005 -0.00000 -0.00018 0.00001 -0.00016 1.91988 A46 1.99970 -0.00000 0.00004 0.00007 0.00011 1.99981 A47 1.93610 -0.00000 0.00012 -0.00012 -0.00000 1.93610 A48 1.78343 0.00000 -0.00026 -0.00000 -0.00028 1.78315 A49 1.93674 0.00001 0.00004 0.00008 0.00012 1.93686 A50 1.88256 0.00000 0.00022 -0.00002 0.00021 1.88277 D1 3.01267 -0.00005 -0.00089 -0.00111 -0.00200 3.01066 D2 1.11173 -0.00006 -0.00095 -0.00115 -0.00210 1.10963 D3 -1.09059 -0.00005 -0.00087 -0.00111 -0.00198 -1.09257 D4 -0.82320 0.00003 0.00021 0.00045 0.00066 -0.82253 D5 1.00004 0.00001 0.00026 0.00045 0.00070 1.00074 D6 -3.06710 0.00001 0.00017 0.00039 0.00056 -3.06654 D7 -2.63927 -0.00000 0.00018 0.00049 0.00066 -2.63861 D8 1.83194 0.00001 0.00019 0.00050 0.00069 1.83263 D9 -0.37970 0.00001 0.00020 0.00054 0.00074 -0.37896 D10 2.96239 0.00002 0.00073 0.00088 0.00161 2.96400 D11 0.89749 0.00003 0.00069 0.00097 0.00166 0.89915 D12 -1.22471 0.00001 0.00065 0.00079 0.00143 -1.22328 D13 -3.05726 -0.00000 -0.00022 -0.00024 -0.00046 -3.05772 D14 1.15508 -0.00001 -0.00030 -0.00028 -0.00058 1.15450 D15 -0.96659 -0.00000 -0.00022 -0.00031 -0.00053 -0.96712 D16 -1.28682 0.00001 -0.00098 0.00116 0.00018 -1.28664 D17 0.83526 0.00001 -0.00097 0.00103 0.00006 0.83531 D18 3.02677 0.00000 -0.00119 0.00099 -0.00020 3.02657 D19 -2.75620 -0.00000 -0.00117 -0.00010 -0.00128 -2.75748 D20 1.51857 0.00000 -0.00122 -0.00013 -0.00135 1.51722 D21 -0.63764 0.00000 -0.00107 -0.00016 -0.00123 -0.63887 D22 -2.76421 -0.00000 -0.00217 -0.00030 -0.00247 -2.76668 D23 1.52188 -0.00000 -0.00175 -0.00034 -0.00208 1.51980 D24 -0.61463 -0.00000 -0.00216 -0.00028 -0.00244 -0.61706 D25 -1.45158 -0.00002 -0.00234 -0.00057 -0.00291 -1.45449 D26 2.68890 -0.00002 -0.00240 -0.00043 -0.00283 2.68607 D27 0.57196 -0.00000 -0.00221 -0.00040 -0.00262 0.56934 D28 2.00618 0.00002 0.00328 0.00054 0.00382 2.01000 D29 -0.15641 0.00001 0.00292 0.00052 0.00345 -0.15297 D30 -2.19553 0.00002 0.00312 0.00062 0.00374 -2.19179 D31 -0.90967 0.00001 0.00006 -0.00013 -0.00007 -0.90974 D32 1.24685 0.00000 -0.00001 -0.00023 -0.00024 1.24661 D33 -3.04156 -0.00000 0.00009 -0.00017 -0.00008 -3.04163 D34 1.16062 -0.00000 0.00004 -0.00021 -0.00017 1.16045 D35 -2.96605 -0.00000 -0.00004 -0.00030 -0.00034 -2.96639 D36 -0.97127 -0.00001 0.00007 -0.00024 -0.00018 -0.97145 D37 -2.98751 0.00000 0.00009 -0.00018 -0.00008 -2.98760 D38 -0.83100 0.00000 0.00002 -0.00027 -0.00025 -0.83125 D39 1.16378 -0.00000 0.00012 -0.00021 -0.00009 1.16369 D40 1.20873 -0.00000 -0.00013 0.00024 0.00011 1.20884 D41 -2.98462 0.00001 -0.00006 0.00031 0.00025 -2.98437 D42 -0.85971 -0.00000 -0.00025 0.00018 -0.00007 -0.85978 D43 -2.96532 -0.00001 -0.00008 0.00023 0.00015 -2.96517 D44 -0.87548 0.00000 -0.00001 0.00030 0.00029 -0.87519 D45 1.24943 -0.00000 -0.00020 0.00016 -0.00003 1.24940 D46 -0.91853 -0.00001 -0.00005 0.00019 0.00014 -0.91839 D47 1.17131 0.00001 0.00002 0.00026 0.00028 1.17159 D48 -2.98697 -0.00000 -0.00016 0.00013 -0.00004 -2.98701 D49 -0.83792 -0.00000 0.00041 0.00010 0.00051 -0.83741 D50 1.32551 0.00001 0.00059 0.00024 0.00083 1.32634 D51 -2.99081 -0.00001 0.00041 0.00009 0.00050 -2.99031 D52 -2.91100 -0.00001 0.00043 0.00002 0.00044 -2.91056 D53 -0.74757 0.00001 0.00060 0.00016 0.00076 -0.74681 D54 1.21930 -0.00001 0.00042 0.00001 0.00043 1.21973 D55 1.31966 -0.00000 0.00042 0.00004 0.00046 1.32012 D56 -2.80009 0.00001 0.00060 0.00018 0.00077 -2.79932 D57 -0.83322 -0.00001 0.00042 0.00003 0.00044 -0.83278 D58 -2.45262 -0.00000 -0.00219 -0.00049 -0.00267 -2.45530 D59 -0.32156 -0.00001 -0.00238 -0.00040 -0.00278 -0.32433 D60 1.68135 -0.00000 -0.00224 -0.00039 -0.00263 1.67871 D61 1.68796 0.00000 -0.00207 -0.00052 -0.00260 1.68536 D62 -2.46416 0.00000 -0.00226 -0.00044 -0.00270 -2.46686 D63 -0.46125 0.00001 -0.00213 -0.00042 -0.00256 -0.46381 D64 -0.43300 0.00000 -0.00197 -0.00049 -0.00246 -0.43546 D65 1.69806 -0.00000 -0.00216 -0.00040 -0.00256 1.69550 D66 -2.58221 0.00000 -0.00202 -0.00039 -0.00242 -2.58463 D67 -1.44510 -0.00001 0.00063 0.00026 0.00088 -1.44422 D68 2.76244 -0.00000 0.00099 0.00021 0.00120 2.76364 D69 0.72018 -0.00001 0.00098 0.00013 0.00111 0.72129 D70 2.71283 -0.00000 0.00075 0.00018 0.00093 2.71376 D71 0.63719 0.00000 0.00111 0.00014 0.00125 0.63843 D72 -1.40508 -0.00000 0.00110 0.00006 0.00116 -1.40392 D73 0.74399 0.00000 0.00059 0.00034 0.00093 0.74492 D74 -1.33165 0.00001 0.00095 0.00030 0.00125 -1.33040 D75 2.90927 -0.00000 0.00095 0.00022 0.00116 2.91043 Item Value Threshold Converged? Maximum Force 0.000084 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.008821 0.010000 YES RMS Displacement 0.002057 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.61 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6072 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6252 -DE/DX = 0.0 ! ! R4 R(1,10) 1.473 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4474 -DE/DX = 0.0 ! ! R6 R(3,17) 0.9721 -DE/DX = 0.0001 ! ! R7 R(4,18) 0.9717 -DE/DX = 0.0001 ! ! R8 R(5,12) 1.4201 -DE/DX = 0.0 ! ! R9 R(5,19) 0.9687 -DE/DX = 0.0 ! ! R10 R(6,13) 1.4055 -DE/DX = -0.0001 ! ! R11 R(6,20) 0.9731 -DE/DX = 0.0 ! ! R12 R(7,15) 1.4136 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9687 -DE/DX = 0.0 ! ! R14 R(8,16) 1.4221 -DE/DX = 0.0001 ! ! R15 R(8,22) 0.9688 -DE/DX = 0.0 ! ! R16 R(9,13) 1.4204 -DE/DX = 0.0001 ! ! R17 R(9,14) 1.4465 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5234 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0941 -DE/DX = 0.0 ! ! R20 R(11,24) 1.0925 -DE/DX = 0.0 ! ! R21 R(12,14) 1.5188 -DE/DX = 0.0 ! ! R22 R(12,25) 1.1035 -DE/DX = 0.0 ! ! R23 R(12,26) 1.1003 -DE/DX = 0.0 ! ! R24 R(13,15) 1.5338 -DE/DX = 0.0 ! ! R25 R(14,16) 1.5377 -DE/DX = 0.0 ! ! R26 R(14,27) 1.0963 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5355 -DE/DX = 0.0 ! ! R28 R(15,28) 1.1006 -DE/DX = 0.0 ! ! R29 R(16,29) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.9247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 100.8132 -DE/DX = 0.0 ! ! A3 A(2,1,10) 119.4118 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3391 -DE/DX = 0.0 ! ! A5 A(3,1,10) 113.9735 -DE/DX = 0.0 ! ! A6 A(4,1,10) 114.3946 -DE/DX = 0.0 ! ! A7 A(1,2,11) 120.0229 -DE/DX = 0.0 ! ! A8 A(1,3,17) 112.2201 -DE/DX = 0.0 ! ! A9 A(1,4,18) 109.6746 -DE/DX = 0.0 ! ! A10 A(12,5,19) 107.8609 -DE/DX = 0.0 ! ! A11 A(13,6,20) 106.2613 -DE/DX = 0.0 ! ! A12 A(15,7,21) 107.5918 -DE/DX = 0.0 ! ! A13 A(16,8,22) 107.6899 -DE/DX = 0.0 ! ! A14 A(13,9,14) 109.4499 -DE/DX = 0.0 ! ! A15 A(2,11,13) 107.153 -DE/DX = 0.0 ! ! A16 A(2,11,23) 109.6145 -DE/DX = 0.0 ! ! A17 A(2,11,24) 109.1978 -DE/DX = 0.0 ! ! A18 A(13,11,23) 109.1382 -DE/DX = 0.0 ! ! A19 A(13,11,24) 110.8263 -DE/DX = 0.0 ! ! A20 A(23,11,24) 110.8336 -DE/DX = 0.0 ! ! A21 A(5,12,14) 108.4871 -DE/DX = 0.0 ! ! A22 A(5,12,25) 111.4181 -DE/DX = 0.0 ! ! A23 A(5,12,26) 111.9564 -DE/DX = 0.0 ! ! A24 A(14,12,25) 107.9107 -DE/DX = 0.0 ! ! A25 A(14,12,26) 108.5659 -DE/DX = 0.0 ! ! A26 A(25,12,26) 108.3852 -DE/DX = 0.0 ! ! A27 A(6,13,9) 112.0846 -DE/DX = 0.0 ! ! A28 A(6,13,11) 110.7667 -DE/DX = 0.0 ! ! A29 A(6,13,15) 108.067 -DE/DX = 0.0 ! ! A30 A(9,13,11) 108.6938 -DE/DX = 0.0 ! ! A31 A(9,13,15) 103.031 -DE/DX = 0.0 ! ! A32 A(11,13,15) 114.0202 -DE/DX = 0.0 ! ! A33 A(9,14,12) 111.5269 -DE/DX = 0.0 ! ! A34 A(9,14,16) 106.1534 -DE/DX = 0.0 ! ! A35 A(9,14,27) 107.5715 -DE/DX = 0.0 ! ! A36 A(12,14,16) 113.3512 -DE/DX = 0.0 ! ! A37 A(12,14,27) 108.8253 -DE/DX = 0.0 ! ! A38 A(16,14,27) 109.2292 -DE/DX = 0.0 ! ! A39 A(7,15,13) 112.6873 -DE/DX = 0.0 ! ! A40 A(7,15,16) 115.8231 -DE/DX = 0.0 ! ! A41 A(7,15,28) 111.3689 -DE/DX = 0.0 ! ! A42 A(13,15,16) 100.5992 -DE/DX = 0.0 ! ! A43 A(13,15,28) 107.8733 -DE/DX = 0.0 ! ! A44 A(16,15,28) 107.7257 -DE/DX = 0.0 ! ! A45 A(8,16,14) 110.0105 -DE/DX = 0.0 ! ! A46 A(8,16,15) 114.5742 -DE/DX = 0.0 ! ! A47 A(8,16,29) 110.9304 -DE/DX = 0.0 ! ! A48 A(14,16,15) 102.1831 -DE/DX = 0.0 ! ! A49 A(14,16,29) 110.967 -DE/DX = 0.0 ! ! A50 A(15,16,29) 107.8627 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 172.6131 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 63.6973 -DE/DX = -0.0001 ! ! D3 D(10,1,2,11) -62.4861 -DE/DX = 0.0 ! ! D4 D(2,1,3,17) -47.1656 -DE/DX = 0.0 ! ! D5 D(4,1,3,17) 57.2982 -DE/DX = 0.0 ! ! D6 D(10,1,3,17) -175.7317 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) -151.2191 -DE/DX = 0.0 ! ! D8 D(3,1,4,18) 104.9623 -DE/DX = 0.0 ! ! D9 D(10,1,4,18) -21.7554 -DE/DX = 0.0 ! ! D10 D(1,2,11,13) 169.7323 -DE/DX = 0.0 ! ! D11 D(1,2,11,23) 51.4224 -DE/DX = 0.0 ! ! D12 D(1,2,11,24) -70.1706 -DE/DX = 0.0 ! ! D13 D(19,5,12,14) -175.1678 -DE/DX = 0.0 ! ! D14 D(19,5,12,25) 66.1811 -DE/DX = 0.0 ! ! D15 D(19,5,12,26) -55.3818 -DE/DX = 0.0 ! ! D16 D(20,6,13,9) -73.7293 -DE/DX = 0.0 ! ! D17 D(20,6,13,11) 47.8568 -DE/DX = 0.0 ! ! D18 D(20,6,13,15) 173.4213 -DE/DX = 0.0 ! ! D19 D(21,7,15,13) -157.9186 -DE/DX = 0.0 ! ! D20 D(21,7,15,16) 87.0079 -DE/DX = 0.0 ! ! D21 D(21,7,15,28) -36.534 -DE/DX = 0.0 ! ! D22 D(22,8,16,14) -158.3777 -DE/DX = 0.0 ! ! D23 D(22,8,16,15) 87.1974 -DE/DX = 0.0 ! ! D24 D(22,8,16,29) -35.2155 -DE/DX = 0.0 ! ! D25 D(14,9,13,6) -83.1695 -DE/DX = 0.0 ! ! D26 D(14,9,13,11) 154.0627 -DE/DX = 0.0 ! ! D27 D(14,9,13,15) 32.7709 -DE/DX = 0.0 ! ! D28 D(13,9,14,12) 114.9456 -DE/DX = 0.0 ! ! D29 D(13,9,14,16) -8.9617 -DE/DX = 0.0 ! ! D30 D(13,9,14,27) -125.7946 -DE/DX = 0.0 ! ! D31 D(2,11,13,6) -52.12 -DE/DX = 0.0 ! ! D32 D(2,11,13,9) 71.4392 -DE/DX = 0.0 ! ! D33 D(2,11,13,15) -174.2684 -DE/DX = 0.0 ! ! D34 D(23,11,13,6) 66.4988 -DE/DX = 0.0 ! ! D35 D(23,11,13,9) -169.942 -DE/DX = 0.0 ! ! D36 D(23,11,13,15) -55.6496 -DE/DX = 0.0 ! ! D37 D(24,11,13,6) -171.172 -DE/DX = 0.0 ! ! D38 D(24,11,13,9) -47.6128 -DE/DX = 0.0 ! ! D39 D(24,11,13,15) 66.6797 -DE/DX = 0.0 ! ! D40 D(5,12,14,9) 69.2551 -DE/DX = 0.0 ! ! D41 D(5,12,14,16) -171.0059 -DE/DX = 0.0 ! ! D42 D(5,12,14,27) -49.2575 -DE/DX = 0.0 ! ! D43 D(25,12,14,9) -169.9002 -DE/DX = 0.0 ! ! D44 D(25,12,14,16) -50.1612 -DE/DX = 0.0 ! ! D45 D(25,12,14,27) 71.5872 -DE/DX = 0.0 ! ! D46 D(26,12,14,9) -52.6279 -DE/DX = 0.0 ! ! D47 D(26,12,14,16) 67.111 -DE/DX = 0.0 ! ! D48 D(26,12,14,27) -171.1406 -DE/DX = 0.0 ! ! D49 D(6,13,15,7) -48.0094 -DE/DX = 0.0 ! ! D50 D(6,13,15,16) 75.9461 -DE/DX = 0.0 ! ! D51 D(6,13,15,28) -171.3606 -DE/DX = 0.0 ! ! D52 D(9,13,15,7) -166.7879 -DE/DX = 0.0 ! ! D53 D(9,13,15,16) -42.8324 -DE/DX = 0.0 ! ! D54 D(9,13,15,28) 69.8609 -DE/DX = 0.0 ! ! D55 D(11,13,15,7) 75.611 -DE/DX = 0.0 ! ! D56 D(11,13,15,16) -160.4334 -DE/DX = 0.0 ! ! D57 D(11,13,15,28) -47.7402 -DE/DX = 0.0 ! ! D58 D(9,14,16,8) -140.5251 -DE/DX = 0.0 ! ! D59 D(9,14,16,15) -18.424 -DE/DX = 0.0 ! ! D60 D(9,14,16,29) 96.3342 -DE/DX = 0.0 ! ! D61 D(12,14,16,8) 96.713 -DE/DX = 0.0 ! ! D62 D(12,14,16,15) -141.1859 -DE/DX = 0.0 ! ! D63 D(12,14,16,29) -26.4277 -DE/DX = 0.0 ! ! D64 D(27,14,16,8) -24.8092 -DE/DX = 0.0 ! ! D65 D(27,14,16,15) 97.2918 -DE/DX = 0.0 ! ! D66 D(27,14,16,29) -147.95 -DE/DX = 0.0 ! ! D67 D(7,15,16,8) -82.7982 -DE/DX = 0.0 ! ! D68 D(7,15,16,14) 158.2762 -DE/DX = 0.0 ! ! D69 D(7,15,16,29) 41.2632 -DE/DX = 0.0 ! ! D70 D(13,15,16,8) 155.4337 -DE/DX = 0.0 ! ! D71 D(13,15,16,14) 36.5081 -DE/DX = 0.0 ! ! D72 D(13,15,16,29) -80.5049 -DE/DX = 0.0 ! ! D73 D(28,15,16,8) 42.6274 -DE/DX = 0.0 ! ! D74 D(28,15,16,14) -76.2982 -DE/DX = 0.0 ! ! D75 D(28,15,16,29) 166.6887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609998 0.000000 3 O 1.607201 2.463159 0.000000 4 O 1.625214 2.493030 2.587289 0.000000 5 O 6.816882 5.352767 6.846959 7.038550 0.000000 6 O 4.181232 2.720914 4.818202 5.135507 4.472132 7 O 5.579457 4.373445 6.755875 6.118826 5.953028 8 O 7.480665 5.986459 8.372088 7.652216 4.418156 9 O 4.438100 2.885293 5.025095 4.690270 2.930869 10 O 1.473019 2.662920 2.583936 2.605497 8.008388 11 C 2.649350 1.447416 3.851031 3.051365 5.272138 12 C 6.633075 5.053147 6.887852 7.031247 1.420084 13 C 3.918852 2.390877 4.801787 4.443945 4.191150 14 C 5.865035 4.292852 6.436691 6.091727 2.385601 15 C 5.184910 3.789491 6.246826 5.528416 4.717509 16 C 6.271143 4.728245 7.084899 6.628750 3.769834 17 H 2.170219 2.541111 0.972137 2.764131 6.178883 18 H 2.156142 3.310122 3.118688 0.971716 7.996355 19 H 7.418287 5.984817 7.283513 7.743623 0.968733 20 H 3.585958 2.210091 3.993331 4.702553 4.592783 21 H 6.291143 5.159268 7.556618 6.672759 6.529662 22 H 8.017959 6.543483 8.955724 8.295439 5.180416 23 H 2.842408 2.086913 4.245039 3.397795 6.224231 24 H 2.975834 2.080506 4.210713 2.757987 5.374472 25 H 7.650580 6.052962 7.963626 8.040902 2.092599 26 H 6.320733 4.756541 6.476368 6.964064 2.096567 27 H 6.369981 4.884828 6.980311 6.325257 2.542043 28 H 5.318485 4.060398 6.492623 5.337743 5.043488 29 H 6.581007 5.026833 7.291144 7.173849 4.004933 6 7 8 9 10 6 O 0.000000 7 O 2.734895 0.000000 8 O 4.258533 3.225183 0.000000 9 O 2.343923 3.589865 3.531499 0.000000 10 O 4.689653 5.719734 8.129066 5.461345 0.000000 11 C 2.411277 3.165578 4.883853 2.392756 3.328679 12 C 3.529753 4.781360 3.326100 2.451814 7.639697 13 C 1.405453 2.454317 3.646396 1.420404 4.619060 14 C 3.006868 3.682603 2.425581 1.446529 6.814811 15 C 2.380145 1.413636 2.489300 2.313592 5.683751 16 C 2.855908 2.499474 1.422113 2.386324 6.934869 17 H 4.817055 6.884842 8.127584 4.652523 3.414583 18 H 5.901426 6.662308 8.381045 5.582650 2.629493 19 H 4.998684 6.661369 5.126315 3.760836 8.604047 20 H 0.973141 3.613233 5.120484 2.609402 4.179780 21 H 3.687490 0.968749 3.172893 4.249465 6.379647 22 H 4.568717 3.179435 0.968817 4.281488 8.530681 23 H 2.716301 2.860131 5.242816 3.328717 3.001532 24 H 3.351167 3.681388 4.944491 2.569736 3.790909 25 H 4.261318 5.085585 3.065352 3.376761 8.592184 26 H 2.962390 4.672960 3.884961 2.637069 7.236278 27 H 4.004487 4.300062 2.456843 2.062031 7.392861 28 H 3.312752 2.084078 2.614985 2.611205 5.867509 29 H 2.658044 2.627357 2.084205 2.956239 7.145596 11 12 13 14 15 11 C 0.000000 12 C 4.736503 0.000000 13 C 1.523380 3.394200 0.000000 14 C 3.632684 1.518769 2.340582 0.000000 15 C 2.564303 3.678126 1.533843 2.391433 0.000000 16 C 3.756080 2.553907 2.361575 1.537678 1.535549 17 H 3.922870 6.386452 4.707230 6.031896 6.191703 18 H 3.755362 7.959131 5.226366 6.963755 6.202721 19 H 6.039775 1.949088 4.934451 3.225887 5.507115 20 H 2.456793 3.890275 1.920486 3.540694 3.216197 21 H 3.844526 5.358165 3.249354 4.178704 1.940266 22 H 5.407245 3.971480 4.160454 3.232443 2.867486 23 H 1.094077 5.536002 2.147216 4.405545 2.771140 24 H 1.092493 5.008738 2.167407 3.756379 2.881837 25 H 5.599960 1.103539 4.173735 2.134321 4.104646 26 H 4.618847 1.100252 3.262711 2.140399 3.775437 27 H 4.145911 2.140848 3.096523 1.096345 2.942755 28 H 2.698465 4.199843 2.144787 2.725851 1.100563 29 H 4.218677 2.617062 2.736316 2.186009 2.144322 16 17 18 19 20 16 C 0.000000 17 H 6.867857 0.000000 18 H 7.402469 3.464840 0.000000 19 H 4.484590 6.589720 8.711732 0.000000 20 H 3.703470 3.996723 5.489839 5.044360 0.000000 21 H 2.876119 7.688587 7.149815 7.273838 4.567386 22 H 1.948929 8.782500 8.987462 5.804858 5.495843 23 H 4.178891 4.540578 3.877422 6.973134 2.858080 24 H 4.030807 4.171668 3.437001 6.226511 3.437620 25 H 2.699159 7.483556 8.951184 2.373954 4.755380 26 H 2.842309 6.047192 7.887939 2.313720 3.225864 27 H 2.162607 6.508945 7.173101 3.463450 4.504957 28 H 2.144343 6.408131 5.952611 5.926148 4.026544 29 H 1.098085 7.120866 7.954845 4.532629 3.535691 21 22 23 24 25 21 H 0.000000 22 H 2.989301 0.000000 23 H 3.482100 5.605793 0.000000 24 H 4.162532 5.573924 1.800210 0.000000 25 H 5.534977 3.577708 6.310306 5.856218 0.000000 26 H 5.385195 4.369787 5.337464 5.114556 1.787249 27 H 4.612581 3.403490 4.958122 3.979310 2.526592 28 H 2.196254 3.128194 2.941272 2.585142 4.616197 29 H 3.131869 2.191795 4.534473 4.721148 2.628016 26 27 28 29 26 H 0.000000 27 H 3.040483 0.000000 28 H 4.518111 2.873183 0.000000 29 H 2.541416 3.028885 3.032583 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.306475 0.096549 0.000312 2 8 0 -1.713906 0.251190 -0.178300 3 8 0 -3.791680 1.500408 -0.613568 4 8 0 -3.446724 0.230249 1.613934 5 8 0 2.831048 3.059105 0.155053 6 8 0 0.542653 -0.378046 -1.562272 7 8 0 1.493356 -2.706042 -0.486981 8 8 0 4.030773 -1.150452 0.755380 9 8 0 1.063813 0.737457 0.432225 10 8 0 -3.988412 -1.075733 -0.574581 11 6 0 -0.821894 -0.734919 0.393465 12 6 0 3.087704 1.801538 -0.452641 13 6 0 0.569974 -0.455792 -0.159237 14 6 0 2.510111 0.711642 0.433459 15 6 0 1.620812 -1.499753 0.238960 16 6 0 2.913037 -0.706499 -0.003552 17 1 0 -3.280214 2.250270 -0.265485 18 1 0 -4.222489 -0.270040 1.917466 19 1 0 3.133828 3.750080 -0.452664 20 1 0 -0.200424 0.208265 -1.788280 21 1 0 1.919765 -3.405449 0.030202 22 1 0 4.466104 -1.855529 0.253424 23 1 0 -1.135910 -1.736669 0.085412 24 1 0 -0.833510 -0.641629 1.481906 25 1 0 4.170877 1.617082 -0.555157 26 1 0 2.626720 1.724218 -1.448668 27 1 0 2.843275 0.880164 1.464271 28 1 0 1.531888 -1.672341 1.322262 29 1 0 3.131386 -0.739035 -1.079217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103029 0.2425693 0.2070450 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25098 -19.19583 -19.19547 -19.19481 -19.16264 Alpha occ. eigenvalues -- -19.16223 -19.15302 -19.15096 -19.14318 -19.11682 Alpha occ. eigenvalues -- -10.29548 -10.25611 -10.24719 -10.24429 -10.23725 Alpha occ. eigenvalues -- -10.23149 -6.69634 -4.86034 -4.86026 -4.85807 Alpha occ. eigenvalues -- -1.10903 -1.07856 -1.04497 -1.04403 -1.03666 Alpha occ. eigenvalues -- -1.02963 -1.01705 -1.00146 -0.96810 -0.78240 Alpha occ. eigenvalues -- -0.77793 -0.72448 -0.65765 -0.62679 -0.60639 Alpha occ. eigenvalues -- -0.58122 -0.57835 -0.56219 -0.53874 -0.52950 Alpha occ. eigenvalues -- -0.51468 -0.50765 -0.49102 -0.47235 -0.46232 Alpha occ. eigenvalues -- -0.45456 -0.45078 -0.43804 -0.42813 -0.40072 Alpha occ. eigenvalues -- -0.39538 -0.39293 -0.38299 -0.37774 -0.37473 Alpha occ. eigenvalues -- -0.36263 -0.35261 -0.34773 -0.34119 -0.33479 Alpha occ. eigenvalues -- -0.31890 -0.31391 -0.30422 -0.29870 -0.29352 Alpha occ. eigenvalues -- -0.26923 -0.26606 -0.25463 Alpha virt. eigenvalues -- 0.02532 0.04458 0.06599 0.06897 0.07281 Alpha virt. eigenvalues -- 0.08256 0.10342 0.10847 0.11634 0.13400 Alpha virt. eigenvalues -- 0.14070 0.14277 0.15001 0.15399 0.16391 Alpha virt. eigenvalues -- 0.17117 0.17655 0.18530 0.19128 0.20293 Alpha virt. eigenvalues -- 0.21289 0.23485 0.25041 0.25992 0.27706 Alpha virt. eigenvalues -- 0.28841 0.30639 0.31684 0.32383 0.33015 Alpha virt. eigenvalues -- 0.34836 0.38336 0.40898 0.50251 0.53222 Alpha virt. eigenvalues -- 0.54277 0.54582 0.58174 0.58653 0.59297 Alpha virt. eigenvalues -- 0.59364 0.60827 0.61445 0.62379 0.65309 Alpha virt. eigenvalues -- 0.66908 0.69279 0.69701 0.70865 0.73824 Alpha virt. eigenvalues -- 0.75043 0.75872 0.77284 0.78817 0.79861 Alpha virt. eigenvalues -- 0.80116 0.80985 0.81734 0.83042 0.83450 Alpha virt. eigenvalues -- 0.84538 0.87191 0.87648 0.88419 0.89168 Alpha virt. eigenvalues -- 0.89778 0.90435 0.92184 0.92532 0.94078 Alpha virt. eigenvalues -- 0.95025 0.96834 0.96936 0.98164 0.98861 Alpha virt. eigenvalues -- 0.99215 0.99555 1.00437 1.01662 1.02131 Alpha virt. eigenvalues -- 1.03626 1.05372 1.06004 1.06606 1.08921 Alpha virt. eigenvalues -- 1.11694 1.12373 1.14434 1.15581 1.18830 Alpha virt. eigenvalues -- 1.19550 1.21880 1.22158 1.23357 1.26282 Alpha virt. eigenvalues -- 1.28328 1.29155 1.32960 1.34129 1.35466 Alpha virt. eigenvalues -- 1.37412 1.39507 1.41694 1.44847 1.47317 Alpha virt. eigenvalues -- 1.49895 1.53437 1.55519 1.56925 1.58220 Alpha virt. eigenvalues -- 1.61781 1.62627 1.63408 1.66681 1.68256 Alpha virt. eigenvalues -- 1.69921 1.71418 1.71604 1.72890 1.74013 Alpha virt. eigenvalues -- 1.74669 1.74928 1.76801 1.77540 1.79430 Alpha virt. eigenvalues -- 1.81430 1.82951 1.83462 1.85063 1.86353 Alpha virt. eigenvalues -- 1.88228 1.89416 1.89986 1.92415 1.94981 Alpha virt. eigenvalues -- 1.97098 1.97798 2.00199 2.01408 2.01780 Alpha virt. eigenvalues -- 2.03798 2.05237 2.05527 2.07327 2.08467 Alpha virt. eigenvalues -- 2.11480 2.13565 2.15879 2.16275 2.17466 Alpha virt. eigenvalues -- 2.20327 2.21057 2.25270 2.28909 2.30560 Alpha virt. eigenvalues -- 2.33972 2.34793 2.35291 2.39222 2.40414 Alpha virt. eigenvalues -- 2.41669 2.42826 2.46701 2.48003 2.50064 Alpha virt. eigenvalues -- 2.50601 2.52643 2.55421 2.58859 2.60136 Alpha virt. eigenvalues -- 2.61312 2.63700 2.66733 2.68701 2.69215 Alpha virt. eigenvalues -- 2.73398 2.79675 2.83255 2.84978 2.88879 Alpha virt. eigenvalues -- 2.89742 2.93354 2.95305 2.99349 3.04225 Alpha virt. eigenvalues -- 3.15268 3.50205 3.65891 3.73587 3.74778 Alpha virt. eigenvalues -- 3.77355 3.82387 3.88842 3.96125 4.02430 Alpha virt. eigenvalues -- 4.12116 4.26611 4.35384 4.43480 4.54178 Alpha virt. eigenvalues -- 4.69775 4.76372 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.149783 2 O -0.550434 3 O -0.615591 4 O -0.657851 5 O -0.615814 6 O -0.632820 7 O -0.616736 8 O -0.633798 9 O -0.518325 10 O -0.534533 11 C -0.055535 12 C -0.043864 13 C 0.476634 14 C 0.152307 15 C 0.084750 16 C 0.054362 17 H 0.441839 18 H 0.441926 19 H 0.393662 20 H 0.414247 21 H 0.397797 22 H 0.396903 23 H 0.190696 24 H 0.172156 25 H 0.124659 26 H 0.134195 27 H 0.160682 28 H 0.135725 29 H 0.152979 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.149783 2 O -0.550434 3 O -0.173752 4 O -0.215925 5 O -0.222152 6 O -0.218573 7 O -0.218939 8 O -0.236895 9 O -0.518325 10 O -0.534533 11 C 0.307316 12 C 0.214990 13 C 0.476634 14 C 0.312989 15 C 0.220475 16 C 0.207341 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5096.1721 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9917 Y= 0.1626 Z= 1.5581 Tot= 3.3771 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13O9P1\MILO\05-Oct-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_Fructose_1_phosphate_4329\\0,1\P, 0.9803466416,-3.095388659,-0.632132247\O,0.4811736141,-1.5652462565,-0 .5923135469\O,0.542269575,-3.4908628828,-2.1270510823\O,-0.0997723187, -3.7944075352,0.3608607726\O,-3.1409236213,2.2537134882,-1.5660049263\ O,1.0910244647,1.0835215337,-0.7167513446\O,1.7345557624,1.8559697868, 1.8266406045\O,-0.9539750106,3.6270306507,2.018873996\O,-1.1303191475, 0.7636058615,-0.0405407689\O,2.3855485767,-3.4062694078,-0.3182136377\ C,0.5243556271,-0.8214477554,0.6486178584\C,-1.952538394,2.8390512467, -1.0543819185\C,0.2405343755,0.6361835677,0.3088481988\C,-1.5715196646 ,2.1153079133,0.2253371478\C,0.3848018812,1.5940218125,1.4981363561\C, -0.4259867237,2.7960991916,0.9926245009\H,-0.3678849526,-3.2150519015, -2.3285413669\H,0.3029422852,-4.5676074415,0.79006398\H,-3.3330308237, 2.6691632913,-2.4197842581\H,1.0599897154,0.4037424485,-1.4124102638\H ,1.7592421953,2.1527864807,2.7484673814\H,-0.2770671454,4.2824138471,2 .2444294462\H,1.5229093514,-0.8992587246,1.0888921616\H,-0.2327051129, -1.2158776238,1.3303992589\H,-2.1011358941,3.904908298,-0.8101169817\H ,-1.115886458,2.7591267019,-1.7644380153\H,-2.4538025644,2.0540849994, 0.8732568379\H,-0.1580934553,1.1582857187,2.3505666775\H,0.214785468,3 .3723760227,0.3121054549\\Version=IA64L-G03RevC.02\State=1-A\HF=-1254. 8496186\RMSD=8.641e-09\RMSF=3.473e-05\Dipole=-0.8095943,0.8808108,0.57 7929\PG=C01 [X(C6H13O9P1)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 16 minutes 59.8 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 13:01:21 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9740.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12054. 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 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------- D_Fructose_1_phosphate_4329 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,0.9803466416,-3.095388659,-0.632132247 O,0,0.4811736141,-1.5652462565,-0.5923135469 O,0,0.542269575,-3.4908628828,-2.1270510823 O,0,-0.0997723187,-3.7944075352,0.3608607726 O,0,-3.1409236213,2.2537134882,-1.5660049263 O,0,1.0910244647,1.0835215337,-0.7167513446 O,0,1.7345557624,1.8559697868,1.8266406045 O,0,-0.9539750106,3.6270306507,2.018873996 O,0,-1.1303191475,0.7636058615,-0.0405407689 O,0,2.3855485767,-3.4062694078,-0.3182136377 C,0,0.5243556271,-0.8214477554,0.6486178584 C,0,-1.952538394,2.8390512467,-1.0543819185 C,0,0.2405343755,0.6361835677,0.3088481988 C,0,-1.5715196646,2.1153079133,0.2253371478 C,0,0.3848018812,1.5940218125,1.4981363561 C,0,-0.4259867237,2.7960991916,0.9926245009 H,0,-0.3678849526,-3.2150519015,-2.3285413669 H,0,0.3029422852,-4.5676074415,0.79006398 H,0,-3.3330308237,2.6691632913,-2.4197842581 H,0,1.0599897154,0.4037424485,-1.4124102638 H,0,1.7592421953,2.1527864807,2.7484673814 H,0,-0.2770671454,4.2824138471,2.2444294462 H,0,1.5229093514,-0.8992587246,1.0888921616 H,0,-0.2327051129,-1.2158776238,1.3303992589 H,0,-2.1011358941,3.904908298,-0.8101169817 H,0,-1.115886458,2.7591267019,-1.7644380153 H,0,-2.4538025644,2.0540849994,0.8732568379 H,0,-0.1580934553,1.1582857187,2.3505666775 H,0,0.214785468,3.3723760227,0.3121054549 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609998 0.000000 3 O 1.607201 2.463159 0.000000 4 O 1.625214 2.493030 2.587289 0.000000 5 O 6.816882 5.352767 6.846959 7.038550 0.000000 6 O 4.181232 2.720914 4.818202 5.135507 4.472132 7 O 5.579457 4.373445 6.755875 6.118826 5.953028 8 O 7.480665 5.986459 8.372088 7.652216 4.418156 9 O 4.438100 2.885293 5.025095 4.690270 2.930869 10 O 1.473019 2.662920 2.583936 2.605497 8.008388 11 C 2.649350 1.447416 3.851031 3.051365 5.272138 12 C 6.633075 5.053147 6.887852 7.031247 1.420084 13 C 3.918852 2.390877 4.801787 4.443945 4.191150 14 C 5.865035 4.292852 6.436691 6.091727 2.385601 15 C 5.184910 3.789491 6.246826 5.528416 4.717509 16 C 6.271143 4.728245 7.084899 6.628750 3.769834 17 H 2.170219 2.541111 0.972137 2.764131 6.178883 18 H 2.156142 3.310122 3.118688 0.971716 7.996355 19 H 7.418287 5.984817 7.283513 7.743623 0.968733 20 H 3.585958 2.210091 3.993331 4.702553 4.592783 21 H 6.291143 5.159268 7.556618 6.672759 6.529662 22 H 8.017959 6.543483 8.955724 8.295439 5.180416 23 H 2.842408 2.086913 4.245039 3.397795 6.224231 24 H 2.975834 2.080506 4.210713 2.757987 5.374472 25 H 7.650580 6.052962 7.963626 8.040902 2.092599 26 H 6.320733 4.756541 6.476368 6.964064 2.096567 27 H 6.369981 4.884828 6.980311 6.325257 2.542043 28 H 5.318485 4.060398 6.492623 5.337743 5.043488 29 H 6.581007 5.026833 7.291144 7.173849 4.004933 6 7 8 9 10 6 O 0.000000 7 O 2.734895 0.000000 8 O 4.258533 3.225183 0.000000 9 O 2.343923 3.589865 3.531499 0.000000 10 O 4.689653 5.719734 8.129066 5.461345 0.000000 11 C 2.411277 3.165578 4.883853 2.392756 3.328679 12 C 3.529753 4.781360 3.326100 2.451814 7.639697 13 C 1.405453 2.454317 3.646396 1.420404 4.619060 14 C 3.006868 3.682603 2.425581 1.446529 6.814811 15 C 2.380145 1.413636 2.489300 2.313592 5.683751 16 C 2.855908 2.499474 1.422113 2.386324 6.934869 17 H 4.817055 6.884842 8.127584 4.652523 3.414583 18 H 5.901426 6.662308 8.381045 5.582650 2.629493 19 H 4.998684 6.661369 5.126315 3.760836 8.604047 20 H 0.973141 3.613233 5.120484 2.609402 4.179780 21 H 3.687490 0.968749 3.172893 4.249465 6.379647 22 H 4.568717 3.179435 0.968817 4.281488 8.530681 23 H 2.716301 2.860131 5.242816 3.328717 3.001532 24 H 3.351167 3.681388 4.944491 2.569736 3.790909 25 H 4.261318 5.085585 3.065352 3.376761 8.592184 26 H 2.962390 4.672960 3.884961 2.637069 7.236278 27 H 4.004487 4.300062 2.456843 2.062031 7.392861 28 H 3.312752 2.084078 2.614985 2.611205 5.867509 29 H 2.658044 2.627357 2.084205 2.956239 7.145596 11 12 13 14 15 11 C 0.000000 12 C 4.736503 0.000000 13 C 1.523380 3.394200 0.000000 14 C 3.632684 1.518769 2.340582 0.000000 15 C 2.564303 3.678126 1.533843 2.391433 0.000000 16 C 3.756080 2.553907 2.361575 1.537678 1.535549 17 H 3.922870 6.386452 4.707230 6.031896 6.191703 18 H 3.755362 7.959131 5.226366 6.963755 6.202721 19 H 6.039775 1.949088 4.934451 3.225887 5.507115 20 H 2.456793 3.890275 1.920486 3.540694 3.216197 21 H 3.844526 5.358165 3.249354 4.178704 1.940266 22 H 5.407245 3.971480 4.160454 3.232443 2.867486 23 H 1.094077 5.536002 2.147216 4.405545 2.771140 24 H 1.092493 5.008738 2.167407 3.756379 2.881837 25 H 5.599960 1.103539 4.173735 2.134321 4.104646 26 H 4.618847 1.100252 3.262711 2.140399 3.775437 27 H 4.145911 2.140848 3.096523 1.096345 2.942755 28 H 2.698465 4.199843 2.144787 2.725851 1.100563 29 H 4.218677 2.617062 2.736316 2.186009 2.144322 16 17 18 19 20 16 C 0.000000 17 H 6.867857 0.000000 18 H 7.402469 3.464840 0.000000 19 H 4.484590 6.589720 8.711732 0.000000 20 H 3.703470 3.996723 5.489839 5.044360 0.000000 21 H 2.876119 7.688587 7.149815 7.273838 4.567386 22 H 1.948929 8.782500 8.987462 5.804858 5.495843 23 H 4.178891 4.540578 3.877422 6.973134 2.858080 24 H 4.030807 4.171668 3.437001 6.226511 3.437620 25 H 2.699159 7.483556 8.951184 2.373954 4.755380 26 H 2.842309 6.047192 7.887939 2.313720 3.225864 27 H 2.162607 6.508945 7.173101 3.463450 4.504957 28 H 2.144343 6.408131 5.952611 5.926148 4.026544 29 H 1.098085 7.120866 7.954845 4.532629 3.535691 21 22 23 24 25 21 H 0.000000 22 H 2.989301 0.000000 23 H 3.482100 5.605793 0.000000 24 H 4.162532 5.573924 1.800210 0.000000 25 H 5.534977 3.577708 6.310306 5.856218 0.000000 26 H 5.385195 4.369787 5.337464 5.114556 1.787249 27 H 4.612581 3.403490 4.958122 3.979310 2.526592 28 H 2.196254 3.128194 2.941272 2.585142 4.616197 29 H 3.131869 2.191795 4.534473 4.721148 2.628016 26 27 28 29 26 H 0.000000 27 H 3.040483 0.000000 28 H 4.518111 2.873183 0.000000 29 H 2.541416 3.028885 3.032583 0.000000 Framework group C1[X(C6H13O9P)] Deg. of freedom 81 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.306475 0.096549 0.000312 2 8 0 -1.713906 0.251190 -0.178300 3 8 0 -3.791680 1.500408 -0.613568 4 8 0 -3.446724 0.230249 1.613934 5 8 0 2.831048 3.059105 0.155053 6 8 0 0.542653 -0.378046 -1.562272 7 8 0 1.493356 -2.706042 -0.486981 8 8 0 4.030773 -1.150452 0.755380 9 8 0 1.063813 0.737457 0.432225 10 8 0 -3.988412 -1.075733 -0.574581 11 6 0 -0.821894 -0.734919 0.393465 12 6 0 3.087704 1.801538 -0.452641 13 6 0 0.569974 -0.455792 -0.159237 14 6 0 2.510111 0.711642 0.433459 15 6 0 1.620812 -1.499753 0.238960 16 6 0 2.913037 -0.706499 -0.003552 17 1 0 -3.280214 2.250270 -0.265485 18 1 0 -4.222489 -0.270040 1.917466 19 1 0 3.133828 3.750080 -0.452664 20 1 0 -0.200424 0.208265 -1.788280 21 1 0 1.919765 -3.405449 0.030202 22 1 0 4.466104 -1.855529 0.253424 23 1 0 -1.135910 -1.736669 0.085412 24 1 0 -0.833510 -0.641629 1.481906 25 1 0 4.170877 1.617082 -0.555157 26 1 0 2.626720 1.724218 -1.448668 27 1 0 2.843275 0.880164 1.464271 28 1 0 1.531888 -1.672341 1.322262 29 1 0 3.131386 -0.739035 -1.079217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8103029 0.2425693 0.2070450 219 basis functions, 336 primitive gaussians, 219 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.5376336523 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1247.23018902 A.U. after 12 cycles Convg = 0.2925D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 219 NOA= 68 NOB= 68 NVA= 151 NVB= 151 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 437.6616 Anisotropy = 213.5360 XX= 412.1095 YX= 76.2986 ZX= 28.6167 XY= 47.9910 YY= 512.7193 ZY= 70.4415 XZ= 41.4145 YZ= 84.4808 ZZ= 388.1559 Eigenvalues: 350.4274 382.5385 580.0189 2 O Isotropic = 280.3576 Anisotropy = 108.7413 XX= 336.1935 YX= 17.8644 ZX= -22.8077 XY= 39.5815 YY= 243.7479 ZY= 4.5248 XZ= -37.8163 YZ= 6.6581 ZZ= 261.1315 Eigenvalues: 228.3844 259.8366 352.8518 3 O Isotropic = 263.5187 Anisotropy = 79.6640 XX= 248.4172 YX= -23.2770 ZX= 2.9051 XY= -23.9842 YY= 296.4707 ZY= -23.7028 XZ= 4.1457 YZ= -32.0703 ZZ= 245.6683 Eigenvalues: 229.9420 243.9861 316.6281 4 O Isotropic = 259.2216 Anisotropy = 103.5266 XX= 221.1390 YX= 2.7825 ZX= 0.3326 XY= 1.6265 YY= 235.4699 ZY= 36.0380 XZ= -14.7525 YZ= 14.1014 ZZ= 321.0559 Eigenvalues: 219.0822 230.3432 328.2393 5 O Isotropic = 318.2249 Anisotropy = 103.1491 XX= 291.4757 YX= 43.1900 ZX= -6.1292 XY= 19.9589 YY= 337.5605 ZY= -29.9589 XZ= -13.7849 YZ= -60.4496 ZZ= 325.6384 Eigenvalues: 270.9925 296.6912 386.9909 6 O Isotropic = 277.0789 Anisotropy = 52.6482 XX= 248.9637 YX= 13.7987 ZX= 4.3475 XY= 17.7548 YY= 293.0172 ZY= 15.0571 XZ= 10.1224 YZ= 18.0104 ZZ= 289.2556 Eigenvalues: 243.8115 275.2474 312.1777 7 O Isotropic = 322.9486 Anisotropy = 53.5970 XX= 302.7302 YX= -29.4306 ZX= -0.8133 XY= -13.8954 YY= 324.2581 ZY= -9.6105 XZ= 24.6866 YZ= -19.7031 ZZ= 341.8575 Eigenvalues: 289.1749 320.9909 358.6800 8 O Isotropic = 319.9399 Anisotropy = 48.7662 XX= 291.4623 YX= -14.3633 ZX= -9.6416 XY= -35.6967 YY= 325.2698 ZY= -3.3850 XZ= 0.8627 YZ= 24.5185 ZZ= 343.0878 Eigenvalues: 278.1441 329.2250 352.4507 9 O Isotropic = 254.3486 Anisotropy = 81.7154 XX= 243.0321 YX= 30.3767 ZX= 6.8500 XY= 28.3767 YY= 289.8234 ZY= 19.9836 XZ= -7.7577 YZ= 23.4468 ZZ= 230.1904 Eigenvalues: 217.4140 236.8063 308.8256 10 O Isotropic = 218.9783 Anisotropy = 83.7298 XX= 206.7669 YX= 28.2477 ZX= 17.0746 XY= 25.4394 YY= 222.0355 ZY= 31.4372 XZ= 9.7814 YZ= 44.1324 ZZ= 228.1326 Eigenvalues: 180.4468 201.6899 274.7982 11 C Isotropic = 141.2049 Anisotropy = 45.0410 XX= 158.2977 YX= -18.2892 ZX= 2.9114 XY= -19.5239 YY= 133.9957 ZY= -9.8360 XZ= 7.3231 YZ= -13.3470 ZZ= 131.3211 Eigenvalues: 118.2734 134.1090 171.2322 12 C Isotropic = 142.6697 Anisotropy = 45.9343 XX= 126.7605 YX= -0.1351 ZX= -7.6835 XY= 4.5647 YY= 170.8528 ZY= 11.4200 XZ= -3.4897 YZ= 8.9682 ZZ= 130.3959 Eigenvalues: 121.3804 133.3362 173.2926 13 C Isotropic = 113.5360 Anisotropy = 33.1887 XX= 100.5420 YX= 13.4970 ZX= 3.3086 XY= 10.4152 YY= 127.5306 ZY= 7.2675 XZ= 6.0788 YZ= 8.6538 ZZ= 112.5354 Eigenvalues: 95.8372 109.1090 135.6618 14 C Isotropic = 133.6086 Anisotropy = 42.5728 XX= 160.4758 YX= -1.8710 ZX= 0.9387 XY= -10.8859 YY= 129.9407 ZY= -6.0057 XZ= 5.7271 YZ= 3.7682 ZZ= 110.4095 Eigenvalues: 110.1631 128.6723 161.9905 15 C Isotropic = 132.3373 Anisotropy = 27.6741 XX= 138.5255 YX= 0.8342 ZX= 0.3411 XY= 4.2338 YY= 145.8701 ZY= 18.0751 XZ= 4.8800 YZ= 6.5549 ZZ= 112.6164 Eigenvalues: 108.4571 137.7681 150.7867 16 C Isotropic = 134.6761 Anisotropy = 28.8518 XX= 150.4717 YX= 2.4856 ZX= 17.0033 XY= 0.7359 YY= 140.4807 ZY= -9.1581 XZ= 6.6958 YZ= -1.4338 ZZ= 113.0760 Eigenvalues: 108.6742 141.4435 153.9107 17 H Isotropic = 28.9806 Anisotropy = 16.0763 XX= 26.2421 YX= 3.5770 ZX= 1.9390 XY= 3.1620 YY= 38.5613 ZY= 1.4691 XZ= 2.0793 YZ= 2.0229 ZZ= 22.1383 Eigenvalues: 21.3105 25.9332 39.6981 18 H Isotropic = 29.2190 Anisotropy = 18.2034 XX= 32.4881 YX= 5.1792 ZX= -7.6306 XY= 5.1274 YY= 25.3108 ZY= -3.8665 XZ= -7.5451 YZ= -3.4726 ZZ= 29.8581 Eigenvalues: 22.5788 23.7236 41.3547 19 H Isotropic = 32.8419 Anisotropy = 21.1044 XX= 25.3253 YX= 4.5570 ZX= -4.1179 XY= 4.6184 YY= 41.8461 ZY= -7.1133 XZ= -3.9913 YZ= -6.7222 ZZ= 31.3543 Eigenvalues: 23.2052 28.4090 46.9115 20 H Isotropic = 29.4954 Anisotropy = 16.8203 XX= 34.5584 YX= -6.9298 ZX= 3.0847 XY= -7.4206 YY= 24.8445 ZY= -5.8792 XZ= 2.5749 YZ= -5.1096 ZZ= 29.0831 Eigenvalues: 19.5194 28.2577 40.7089 21 H Isotropic = 32.1410 Anisotropy = 20.5252 XX= 27.6960 YX= -5.1815 ZX= 4.6380 XY= -5.6652 YY= 41.4269 ZY= -4.8482 XZ= 4.2211 YZ= -6.4158 ZZ= 27.2999 Eigenvalues: 23.0550 27.5435 45.8244 22 H Isotropic = 32.0787 Anisotropy = 19.7102 XX= 34.4391 YX= -9.0193 ZX= -1.8722 XY= -8.8274 YY= 34.2704 ZY= 5.9057 XZ= -2.9196 YZ= 5.7634 ZZ= 27.5266 Eigenvalues: 23.1720 27.8452 45.2188 23 H Isotropic = 27.7244 Anisotropy = 6.7627 XX= 31.0435 YX= -1.7843 ZX= -0.1651 XY= -0.5292 YY= 31.0886 ZY= -0.3276 XZ= -0.2590 YZ= -1.0111 ZZ= 21.0411 Eigenvalues: 20.9883 29.9520 32.2329 24 H Isotropic = 28.0141 Anisotropy = 4.8788 XX= 30.6547 YX= -2.2706 ZX= -0.1601 XY= -2.1890 YY= 23.1418 ZY= -2.6136 XZ= -0.9406 YZ= -1.4401 ZZ= 30.2459 Eigenvalues: 21.9952 30.7805 31.2667 25 H Isotropic = 28.1400 Anisotropy = 6.3014 XX= 31.5038 YX= 1.2017 ZX= -2.8234 XY= -0.7150 YY= 29.7154 ZY= 0.0593 XZ= -2.6698 YZ= 0.3904 ZZ= 23.2009 Eigenvalues: 22.3634 29.7157 32.3410 26 H Isotropic = 28.0743 Anisotropy = 3.8302 XX= 24.5325 YX= 1.4441 ZX= -0.3083 XY= 2.9801 YY= 29.4873 ZY= 0.9396 XZ= 1.1113 YZ= -0.4976 ZZ= 30.2030 Eigenvalues: 23.6752 29.9199 30.6278 27 H Isotropic = 27.9085 Anisotropy = 6.7898 XX= 28.5758 YX= 1.1107 ZX= 3.7886 XY= 1.0576 YY= 26.0176 ZY= 0.2153 XZ= 2.8051 YZ= 1.3807 ZZ= 29.1323 Eigenvalues: 25.3733 25.9173 32.4351 28 H Isotropic = 28.6074 Anisotropy = 2.7387 XX= 26.9893 YX= 0.0915 ZX= -1.0412 XY= -1.3369 YY= 28.7143 ZY= -0.0625 XZ= -0.0473 YZ= -1.3462 ZZ= 30.1186 Eigenvalues: 26.6283 28.7606 30.4332 29 H Isotropic = 27.9755 Anisotropy = 2.2306 XX= 28.9977 YX= -1.8341 ZX= 0.0936 XY= -0.7265 YY= 25.9343 ZY= -1.3311 XZ= -0.6669 YZ= -0.3066 ZZ= 28.9946 Eigenvalues: 25.2678 29.1962 29.4626 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92595 -19.16374 -19.15318 -19.15012 -19.12088 Alpha occ. eigenvalues -- -19.12071 -19.11887 -19.11172 -19.09783 -19.07042 Alpha occ. eigenvalues -- -10.28348 -10.24679 -10.23583 -10.23249 -10.22590 Alpha occ. eigenvalues -- -10.21821 -6.71934 -4.85187 -4.85176 -4.85065 Alpha occ. eigenvalues -- -1.13403 -1.11238 -1.07011 -1.06352 -1.06151 Alpha occ. eigenvalues -- -1.05483 -1.04104 -1.02841 -0.98887 -0.80913 Alpha occ. eigenvalues -- -0.80373 -0.74726 -0.67458 -0.63458 -0.62279 Alpha occ. eigenvalues -- -0.59509 -0.58303 -0.57598 -0.54891 -0.54008 Alpha occ. eigenvalues -- -0.52500 -0.51619 -0.50283 -0.47917 -0.47097 Alpha occ. eigenvalues -- -0.46433 -0.44855 -0.44500 -0.42630 -0.40506 Alpha occ. eigenvalues -- -0.40187 -0.38690 -0.37674 -0.37306 -0.37075 Alpha occ. eigenvalues -- -0.35669 -0.34889 -0.34364 -0.33270 -0.33210 Alpha occ. eigenvalues -- -0.31468 -0.31112 -0.30021 -0.29381 -0.28942 Alpha occ. eigenvalues -- -0.26542 -0.25992 -0.25084 Alpha virt. eigenvalues -- 0.06030 0.08311 0.09903 0.11032 0.11212 Alpha virt. eigenvalues -- 0.12036 0.13401 0.14067 0.15343 0.17105 Alpha virt. eigenvalues -- 0.17620 0.18227 0.18524 0.18818 0.19610 Alpha virt. eigenvalues -- 0.20084 0.21030 0.21799 0.22954 0.24180 Alpha virt. eigenvalues -- 0.24768 0.26791 0.27781 0.29512 0.31092 Alpha virt. eigenvalues -- 0.32487 0.35100 0.35657 0.35978 0.46093 Alpha virt. eigenvalues -- 0.49246 0.53616 0.54228 0.62887 0.68082 Alpha virt. eigenvalues -- 0.69064 0.70985 0.72011 0.74263 0.76008 Alpha virt. eigenvalues -- 0.76465 0.78095 0.79621 0.81212 0.82808 Alpha virt. eigenvalues -- 0.84519 0.86452 0.87058 0.89495 0.91681 Alpha virt. eigenvalues -- 0.93562 0.96991 0.97500 0.98367 0.99765 Alpha virt. eigenvalues -- 1.02828 1.03225 1.03814 1.04302 1.05450 Alpha virt. eigenvalues -- 1.07212 1.07376 1.08999 1.09420 1.10484 Alpha virt. eigenvalues -- 1.12048 1.12556 1.17973 1.28856 1.41642 Alpha virt. eigenvalues -- 1.47940 1.48970 1.50465 1.52692 1.54861 Alpha virt. eigenvalues -- 1.56406 1.56806 1.58846 1.59324 1.60740 Alpha virt. eigenvalues -- 1.62082 1.62653 1.63849 1.64246 1.64797 Alpha virt. eigenvalues -- 1.65412 1.66831 1.67956 1.69729 1.71010 Alpha virt. eigenvalues -- 1.72024 1.72706 1.78694 1.79662 1.84097 Alpha virt. eigenvalues -- 1.87772 1.92849 1.95324 1.98827 2.00781 Alpha virt. eigenvalues -- 2.03947 2.05886 2.06512 2.08027 2.08704 Alpha virt. eigenvalues -- 2.11043 2.12168 2.12642 2.15045 2.16866 Alpha virt. eigenvalues -- 2.16946 2.18032 2.19211 2.22393 2.25214 Alpha virt. eigenvalues -- 2.25278 2.27926 2.30925 2.31489 2.36659 Alpha virt. eigenvalues -- 2.38314 2.44131 2.47781 2.48895 2.53339 Alpha virt. eigenvalues -- 2.55351 2.58881 2.60477 2.61236 2.63566 Alpha virt. eigenvalues -- 2.68696 2.70566 2.75301 2.77482 2.78376 Alpha virt. eigenvalues -- 2.80138 2.81146 2.82204 2.83295 2.85026 Alpha virt. eigenvalues -- 2.89987 2.92482 3.08234 3.13712 3.17584 Alpha virt. eigenvalues -- 3.22136 3.27847 3.37154 3.43791 3.47206 Alpha virt. eigenvalues -- 3.60613 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.193130 2 O -0.592637 3 O -0.495682 4 O -0.520549 5 O -0.479917 6 O -0.465733 7 O -0.467376 8 O -0.477115 9 O -0.511190 10 O -0.495583 11 C 0.002339 12 C 0.000539 13 C 0.341252 14 C 0.048958 15 C 0.076539 16 C 0.016720 17 H 0.296134 18 H 0.297299 19 H 0.253770 20 H 0.272082 21 H 0.255573 22 H 0.254597 23 H 0.193378 24 H 0.182008 25 H 0.126103 26 H 0.142212 27 H 0.204215 28 H 0.166076 29 H 0.182857 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.193130 2 O -0.592637 3 O -0.199548 4 O -0.223250 5 O -0.226147 6 O -0.193651 7 O -0.211803 8 O -0.222517 9 O -0.511190 10 O -0.495583 11 C 0.377725 12 C 0.268854 13 C 0.341252 14 C 0.253173 15 C 0.242615 16 C 0.199577 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5093.1878 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8404 Y= -0.1454 Z= 1.6035 Tot= 3.2650 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13O9P1\MILO\05-Oct-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_Fructose_1_phospha te_4329\\0,1\P,0,0.9803466416,-3.095388659,-0.632132247\O,0,0.48117361 41,-1.5652462565,-0.5923135469\O,0,0.542269575,-3.4908628828,-2.127051 0823\O,0,-0.0997723187,-3.7944075352,0.3608607726\O,0,-3.1409236213,2. 2537134882,-1.5660049263\O,0,1.0910244647,1.0835215337,-0.7167513446\O ,0,1.7345557624,1.8559697868,1.8266406045\O,0,-0.9539750106,3.62703065 07,2.018873996\O,0,-1.1303191475,0.7636058615,-0.0405407689\O,0,2.3855 485767,-3.4062694078,-0.3182136377\C,0,0.5243556271,-0.8214477554,0.64 86178584\C,0,-1.952538394,2.8390512467,-1.0543819185\C,0,0.2405343755, 0.6361835677,0.3088481988\C,0,-1.5715196646,2.1153079133,0.2253371478\ C,0,0.3848018812,1.5940218125,1.4981363561\C,0,-0.4259867237,2.7960991 916,0.9926245009\H,0,-0.3678849526,-3.2150519015,-2.3285413669\H,0,0.3 029422852,-4.5676074415,0.79006398\H,0,-3.3330308237,2.6691632913,-2.4 197842581\H,0,1.0599897154,0.4037424485,-1.4124102638\H,0,1.7592421953 ,2.1527864807,2.7484673814\H,0,-0.2770671454,4.2824138471,2.2444294462 \H,0,1.5229093514,-0.8992587246,1.0888921616\H,0,-0.2327051129,-1.2158 776238,1.3303992589\H,0,-2.1011358941,3.904908298,-0.8101169817\H,0,-1 .115886458,2.7591267019,-1.7644380153\H,0,-2.4538025644,2.0540849994,0 .8732568379\H,0,-0.1580934553,1.1582857187,2.3505666775\H,0,0.21478546 8,3.3723760227,0.3121054549\\Version=IA64L-G03RevC.02\State=1-A\HF=-12 47.230189\RMSD=2.925e-09\Dipole=-0.7171873,0.8323911,0.6654485\PG=C01 [X(C6H13O9P1)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 58.7 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 13:02:21 2006.