Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14676.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14677. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------------- alpha_D_galactose_1_phosphate_3734 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0247 -0.7032 0.7614 C 1.5765 -0.7168 0.8088 C 2.1528 -0.0131 -0.4589 C 1.5224 1.393 -0.6757 C -0.0313 1.372 -0.5833 C -0.8239 0.8672 -1.8188 O -0.592 -1.24 1.8289 O 2.0439 -0.0665 1.99 O 1.9469 -0.8183 -1.6201 O 1.9618 2.0004 -1.8882 O -0.4143 0.666 0.6087 O -2.216 0.8006 -1.5233 P -2.0348 -1.4047 2.0177 O -2.3208 -2.1465 3.2179 O -2.6127 -2.0937 0.8877 O -2.6705 -0.1115 2.1086 H -0.255 -1.3145 -0.1041 H 1.939 -1.7476 0.8537 H 3.2364 0.0885 -0.3556 H 1.893 2.0378 0.1275 H -0.3628 2.401 -0.4181 H -0.6795 1.5332 -2.6706 H -0.5104 -0.1304 -2.1235 H 3.0231 -0.1076 1.9383 H 2.3171 -1.7006 -1.4081 H 1.5265 2.88 -1.8994 H -2.6269 0.369 -2.3017 H -3.4804 -2.0716 0.7435 H -3.5328 -0.0219 1.957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 estimate D2E/DX2 ! ! R2 R(1,7) 1.3446 estimate D2E/DX2 ! ! R3 R(1,11) 1.4459 estimate D2E/DX2 ! ! R4 R(1,17) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.5602 estimate D2E/DX2 ! ! R6 R(2,8) 1.4271 estimate D2E/DX2 ! ! R7 R(2,18) 1.0936 estimate D2E/DX2 ! ! R8 R(3,4) 1.5561 estimate D2E/DX2 ! ! R9 R(3,9) 1.428 estimate D2E/DX2 ! ! R10 R(3,19) 1.0932 estimate D2E/DX2 ! ! R11 R(4,5) 1.5566 estimate D2E/DX2 ! ! R12 R(4,10) 1.4255 estimate D2E/DX2 ! ! R13 R(4,20) 1.0946 estimate D2E/DX2 ! ! R14 R(5,6) 1.5523 estimate D2E/DX2 ! ! R15 R(5,11) 1.4374 estimate D2E/DX2 ! ! R16 R(5,21) 1.0936 estimate D2E/DX2 ! ! R17 R(6,12) 1.4247 estimate D2E/DX2 ! ! R18 R(6,22) 1.0909 estimate D2E/DX2 ! ! R19 R(6,23) 1.0892 estimate D2E/DX2 ! ! R20 R(7,13) 1.4644 estimate D2E/DX2 ! ! R21 R(8,24) 0.9814 estimate D2E/DX2 ! ! R22 R(9,25) 0.98 estimate D2E/DX2 ! ! R23 R(10,26) 0.9815 estimate D2E/DX2 ! ! R24 R(12,27) 0.9803 estimate D2E/DX2 ! ! R25 R(13,14) 1.4396 estimate D2E/DX2 ! ! R26 R(13,15) 1.4442 estimate D2E/DX2 ! ! R27 R(13,16) 1.4439 estimate D2E/DX2 ! ! R28 R(15,28) 0.8799 estimate D2E/DX2 ! ! R29 R(16,29) 0.8801 estimate D2E/DX2 ! ! A1 A(2,1,7) 115.5103 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.3592 estimate D2E/DX2 ! ! A3 A(2,1,17) 105.9214 estimate D2E/DX2 ! ! A4 A(7,1,11) 108.8217 estimate D2E/DX2 ! ! A5 A(7,1,17) 106.6932 estimate D2E/DX2 ! ! A6 A(11,1,17) 111.5497 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9026 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.4037 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.9266 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.2434 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.6358 estimate D2E/DX2 ! ! A12 A(8,2,18) 106.6764 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.7835 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.6788 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.3446 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.7433 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.3128 estimate D2E/DX2 ! ! A18 A(9,3,19) 105.7927 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.5753 estimate D2E/DX2 ! ! A20 A(3,4,10) 112.2493 estimate D2E/DX2 ! ! A21 A(3,4,20) 107.0305 estimate D2E/DX2 ! ! A22 A(5,4,10) 111.3399 estimate D2E/DX2 ! ! A23 A(5,4,20) 107.5971 estimate D2E/DX2 ! ! A24 A(10,4,20) 105.5904 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.8271 estimate D2E/DX2 ! ! A26 A(4,5,11) 108.7731 estimate D2E/DX2 ! ! A27 A(4,5,21) 107.3874 estimate D2E/DX2 ! ! A28 A(6,5,11) 111.3633 estimate D2E/DX2 ! ! A29 A(6,5,21) 105.7501 estimate D2E/DX2 ! ! A30 A(11,5,21) 104.8395 estimate D2E/DX2 ! ! A31 A(5,6,12) 110.4292 estimate D2E/DX2 ! ! A32 A(5,6,22) 110.8163 estimate D2E/DX2 ! ! A33 A(5,6,23) 111.9349 estimate D2E/DX2 ! ! A34 A(12,6,22) 108.6537 estimate D2E/DX2 ! ! A35 A(12,6,23) 107.2449 estimate D2E/DX2 ! ! A36 A(22,6,23) 107.6166 estimate D2E/DX2 ! ! A37 A(1,7,13) 126.8078 estimate D2E/DX2 ! ! A38 A(2,8,24) 105.313 estimate D2E/DX2 ! ! A39 A(3,9,25) 106.0975 estimate D2E/DX2 ! ! A40 A(4,10,26) 104.765 estimate D2E/DX2 ! ! A41 A(1,11,5) 118.1506 estimate D2E/DX2 ! ! A42 A(6,12,27) 105.3939 estimate D2E/DX2 ! ! A43 A(7,13,14) 111.172 estimate D2E/DX2 ! ! A44 A(7,13,15) 110.3065 estimate D2E/DX2 ! ! A45 A(7,13,16) 109.9481 estimate D2E/DX2 ! ! A46 A(14,13,15) 109.0866 estimate D2E/DX2 ! ! A47 A(14,13,16) 108.7568 estimate D2E/DX2 ! ! A48 A(15,13,16) 107.481 estimate D2E/DX2 ! ! A49 A(13,15,28) 120.7223 estimate D2E/DX2 ! ! A50 A(13,16,29) 120.778 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -177.6498 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -55.8272 estimate D2E/DX2 ! ! D3 D(7,1,2,18) 61.5935 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -55.3051 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 66.5174 estimate D2E/DX2 ! ! D6 D(11,1,2,18) -176.0619 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 64.5041 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -173.6734 estimate D2E/DX2 ! ! D9 D(17,1,2,18) -56.2527 estimate D2E/DX2 ! ! D10 D(2,1,7,13) -177.3268 estimate D2E/DX2 ! ! D11 D(11,1,7,13) 60.5753 estimate D2E/DX2 ! ! D12 D(17,1,7,13) -59.912 estimate D2E/DX2 ! ! D13 D(2,1,11,5) 62.5847 estimate D2E/DX2 ! ! D14 D(7,1,11,5) -171.0791 estimate D2E/DX2 ! ! D15 D(17,1,11,5) -53.6347 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 51.5111 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -71.1504 estimate D2E/DX2 ! ! D18 D(1,2,3,19) 172.6938 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -70.4069 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 166.9315 estimate D2E/DX2 ! ! D21 D(8,2,3,19) 50.7757 estimate D2E/DX2 ! ! D22 D(18,2,3,4) 172.443 estimate D2E/DX2 ! ! D23 D(18,2,3,9) 49.7814 estimate D2E/DX2 ! ! D24 D(18,2,3,19) -66.3744 estimate D2E/DX2 ! ! D25 D(1,2,8,24) -179.3008 estimate D2E/DX2 ! ! D26 D(3,2,8,24) -57.6797 estimate D2E/DX2 ! ! D27 D(18,2,8,24) 61.2913 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -48.7403 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -175.316 estimate D2E/DX2 ! ! D30 D(2,3,4,20) 69.2794 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 74.4531 estimate D2E/DX2 ! ! D32 D(9,3,4,10) -52.1226 estimate D2E/DX2 ! ! D33 D(9,3,4,20) -167.5272 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -169.9414 estimate D2E/DX2 ! ! D35 D(19,3,4,10) 63.483 estimate D2E/DX2 ! ! D36 D(19,3,4,20) -51.9217 estimate D2E/DX2 ! ! D37 D(2,3,9,25) -53.0618 estimate D2E/DX2 ! ! D38 D(4,3,9,25) -176.9032 estimate D2E/DX2 ! ! D39 D(19,3,9,25) 65.2782 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -79.0358 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 48.878 estimate D2E/DX2 ! ! D42 D(3,4,5,21) 161.8258 estimate D2E/DX2 ! ! D43 D(10,4,5,6) 48.0256 estimate D2E/DX2 ! ! D44 D(10,4,5,11) 175.9394 estimate D2E/DX2 ! ! D45 D(10,4,5,21) -71.1128 estimate D2E/DX2 ! ! D46 D(20,4,5,6) 163.2787 estimate D2E/DX2 ! ! D47 D(20,4,5,11) -68.8075 estimate D2E/DX2 ! ! D48 D(20,4,5,21) 44.1403 estimate D2E/DX2 ! ! D49 D(3,4,10,26) -178.2327 estimate D2E/DX2 ! ! D50 D(5,4,10,26) 54.5285 estimate D2E/DX2 ! ! D51 D(20,4,10,26) -61.9579 estimate D2E/DX2 ! ! D52 D(4,5,6,12) 174.8008 estimate D2E/DX2 ! ! D53 D(4,5,6,22) -64.7507 estimate D2E/DX2 ! ! D54 D(4,5,6,23) 55.3919 estimate D2E/DX2 ! ! D55 D(11,5,6,12) 48.1296 estimate D2E/DX2 ! ! D56 D(11,5,6,22) 168.578 estimate D2E/DX2 ! ! D57 D(11,5,6,23) -71.2794 estimate D2E/DX2 ! ! D58 D(21,5,6,12) -65.2022 estimate D2E/DX2 ! ! D59 D(21,5,6,22) 55.2463 estimate D2E/DX2 ! ! D60 D(21,5,6,23) 175.3889 estimate D2E/DX2 ! ! D61 D(4,5,11,1) -58.5282 estimate D2E/DX2 ! ! D62 D(6,5,11,1) 72.9524 estimate D2E/DX2 ! ! D63 D(21,5,11,1) -173.1463 estimate D2E/DX2 ! ! D64 D(5,6,12,27) -172.8913 estimate D2E/DX2 ! ! D65 D(22,6,12,27) 65.3736 estimate D2E/DX2 ! ! D66 D(23,6,12,27) -50.6824 estimate D2E/DX2 ! ! D67 D(1,7,13,14) 173.8374 estimate D2E/DX2 ! ! D68 D(1,7,13,15) 52.6909 estimate D2E/DX2 ! ! D69 D(1,7,13,16) -65.6712 estimate D2E/DX2 ! ! D70 D(7,13,15,28) -162.8478 estimate D2E/DX2 ! ! D71 D(14,13,15,28) 74.7711 estimate D2E/DX2 ! ! D72 D(16,13,15,28) -42.9848 estimate D2E/DX2 ! ! D73 D(7,13,16,29) 159.6275 estimate D2E/DX2 ! ! D74 D(14,13,16,29) -78.4331 estimate D2E/DX2 ! ! D75 D(15,13,16,29) 39.5367 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 C 0.000000 2 C 1.552583 0.000000 3 C 2.548368 1.560250 0.000000 4 C 2.949986 2.580295 1.556125 0.000000 5 C 2.473421 2.980948 2.589261 1.556587 0.000000 6 C 3.137469 3.895543 3.388952 2.662380 1.552256 7 O 1.344630 2.452903 3.777994 4.204331 3.599394 8 O 2.447859 1.427090 2.451902 3.083514 3.605220 9 O 3.062620 2.459076 1.427980 2.441708 3.128201 10 O 4.252316 3.847784 2.476603 1.425540 2.463757 11 O 1.445942 2.432172 2.861983 2.434958 1.437355 12 O 3.535817 4.703642 4.569625 3.878788 2.446020 13 P 2.512356 3.869901 5.060246 5.266422 4.299916 14 O 3.690376 4.799662 6.171171 6.516009 5.663106 15 O 2.984178 4.410383 5.371426 5.630306 4.564925 16 O 3.070694 4.482508 5.464976 5.253214 4.051231 17 H 1.095906 2.131906 2.759896 3.288835 2.738057 18 H 2.182621 1.093605 2.185662 3.517952 3.959666 19 H 3.491346 2.181652 1.093244 2.177609 3.518108 20 H 3.377196 2.855199 2.148849 1.094642 2.156724 21 H 3.343267 3.871285 3.486802 2.153230 1.093629 22 H 4.156442 4.717866 3.912107 2.974499 2.191568 23 H 2.989495 3.646560 3.142815 2.923893 2.204305 24 H 3.275704 1.933791 2.552042 3.367031 4.228125 25 H 3.310081 2.535941 1.943098 3.276937 3.954257 26 H 4.708990 4.502646 3.292008 1.925780 2.536321 27 H 4.190844 5.340669 5.136871 4.572652 3.270481 28 H 3.762787 5.235646 6.116873 6.248647 5.051244 29 H 3.814372 5.282632 6.177596 5.872657 4.544951 6 7 8 9 10 6 C 0.000000 7 O 4.218979 0.000000 8 O 4.858295 2.889814 0.000000 9 O 3.249265 4.303422 3.688826 0.000000 10 O 3.008169 5.553280 4.395367 2.831461 0.000000 11 O 2.470022 2.270088 2.913296 3.570149 3.696077 12 O 1.424675 4.247195 5.589444 4.467655 4.361959 13 P 4.620232 1.464392 4.292708 5.425070 6.543972 14 O 6.057346 2.395791 4.988461 6.586625 7.849185 15 O 4.392252 2.387025 5.196973 5.357766 6.737457 16 O 4.448849 2.381576 4.716106 5.976885 6.472460 17 H 2.832606 1.963570 3.350776 2.718977 4.368727 18 H 4.648984 2.759463 2.031817 2.642602 4.643925 19 H 4.385586 4.603651 2.635891 2.020905 2.762034 20 H 3.541177 4.451287 2.814206 3.348779 2.017221 21 H 2.127702 4.284673 4.204724 4.140460 2.779467 22 H 1.090858 5.286189 5.630021 3.678462 2.794081 23 H 1.089188 4.106012 4.842459 2.600950 3.272224 24 H 5.464929 3.789887 0.981425 3.784906 4.495790 25 H 4.077763 4.376435 3.780477 0.980023 3.748885 26 H 3.095519 5.946651 4.906832 3.732582 0.981482 27 H 1.931891 4.877659 6.358044 4.774296 4.887598 28 H 4.717936 3.195701 6.007668 6.050864 7.288660 29 H 4.731311 3.185668 5.576976 6.592193 7.004705 11 12 13 14 15 11 O 0.000000 12 O 2.794578 0.000000 13 P 2.983136 4.175507 0.000000 14 O 4.284020 5.583490 1.439633 0.000000 15 O 3.539315 3.787778 1.444157 2.349005 0.000000 16 O 2.818625 3.772160 1.443864 2.343941 2.328745 17 H 2.110886 3.214545 2.770895 3.999430 2.673868 18 H 3.379868 5.422866 4.154944 4.888196 4.564966 19 H 3.819816 5.621323 5.970574 6.974783 6.365514 20 H 2.727090 4.597791 5.554392 6.694404 6.160238 21 H 2.016729 2.686466 4.817889 6.142802 5.193216 22 H 3.402378 2.052762 5.696337 7.135019 5.436282 23 H 2.847526 2.033734 4.593166 5.989387 4.164317 24 H 3.765901 6.344736 5.222176 5.861037 6.067174 25 H 4.138698 5.178636 5.546413 6.565731 5.452353 26 H 3.867695 4.297867 6.810667 8.139667 7.045466 27 H 3.668002 0.980318 4.706783 6.073502 4.029561 28 H 4.112614 3.871256 2.039142 2.733667 0.879878 29 H 3.466434 3.810900 2.039565 2.751861 2.506460 16 17 18 19 20 16 O 0.000000 17 H 3.489683 0.000000 18 H 5.049662 2.432816 0.000000 19 H 6.403417 3.771145 2.552825 0.000000 20 H 5.419389 3.988165 3.854703 2.416170 0.000000 21 H 4.245274 3.730303 4.911888 4.278528 2.349091 22 H 5.432299 3.857009 5.480956 4.772909 3.834285 23 H 4.751532 2.354846 4.180743 4.148722 3.942642 24 H 5.696148 4.046473 2.245268 2.312127 3.026361 25 H 6.306233 2.909500 2.293667 2.270187 4.063688 26 H 6.529008 4.898028 5.400407 3.619330 2.225297 27 H 4.436612 3.645480 5.940033 6.184195 5.395869 28 H 2.522187 3.419771 5.430195 7.140690 6.792647 29 H 0.880098 4.082024 5.842594 7.154186 6.085124 21 22 23 24 25 21 H 0.000000 22 H 2.434570 0.000000 23 H 3.055840 1.759397 0.000000 24 H 4.828045 6.135424 5.383713 0.000000 25 H 4.998508 4.585955 3.312413 3.772861 0.000000 26 H 2.448090 2.697231 3.641660 5.088566 4.674219 27 H 3.578145 2.298655 2.181909 7.080060 5.433682 28 H 5.574307 5.700500 4.561671 6.897851 6.195000 29 H 4.643323 5.654586 5.079090 6.556487 6.954370 26 27 28 29 26 H 0.000000 27 H 4.870082 0.000000 28 H 7.521457 3.994776 0.000000 29 H 6.992093 4.371497 2.382561 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 6 0 0.177088 -0.605039 0.234666 2 6 0 -0.868190 -1.751374 0.296526 3 6 0 -2.303218 -1.154764 0.434831 4 6 0 -2.586941 -0.075558 -0.649762 5 6 0 -1.444489 0.975956 -0.759694 6 6 0 -1.397151 2.108087 0.301219 7 8 0 1.453190 -0.993467 0.065209 8 8 0 -0.782703 -2.566226 -0.871932 9 8 0 -2.493189 -0.594222 1.734381 10 8 0 -3.853944 0.552069 -0.468238 11 8 0 -0.186800 0.285346 -0.844939 12 8 0 -0.229742 2.905604 0.125664 13 15 0 2.635452 -0.130168 0.027607 14 8 0 3.845658 -0.907927 -0.027502 15 8 0 2.672906 0.719520 1.194748 16 8 0 2.581962 0.728155 -1.132205 17 1 0 0.127954 -0.100635 1.206351 18 1 0 -0.657165 -2.402576 1.149388 19 1 0 -3.039439 -1.958137 0.346793 20 1 0 -2.651365 -0.595911 -1.610659 21 1 0 -1.554282 1.478109 -1.724998 22 1 0 -2.274479 2.751394 0.221074 23 1 0 -1.369171 1.713716 1.316117 24 1 0 -1.475895 -3.252053 -0.760926 25 1 0 -2.253415 -1.298829 2.371941 26 1 0 -3.930712 1.181824 -1.217119 27 1 0 -0.213269 3.515302 0.893141 28 1 0 3.182885 1.436306 1.212756 29 1 0 3.055280 1.469363 -1.166156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8005498 0.3409671 0.2810518 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1518.6553228899 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) = -1254.70470161 A.U. after 14 cycles Convg = 0.4710D-08 -V/T = 2.0058 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 -- -77.19095 -19.19490 -19.17771 -19.16862 -19.16290 Alpha occ. eigenvalues -- -19.16266 -19.16217 -19.16156 -19.15258 -19.03042 Alpha occ. eigenvalues -- -10.31489 -10.26330 -10.26189 -10.25729 -10.25569 Alpha occ. eigenvalues -- -10.23727 -6.65192 -4.81584 -4.81537 -4.81097 Alpha occ. eigenvalues -- -1.17483 -1.11570 -1.08393 -1.05273 -1.03469 Alpha occ. eigenvalues -- -1.03361 -1.02611 -1.01645 -0.91637 -0.78804 Alpha occ. eigenvalues -- -0.78233 -0.72393 -0.68894 -0.65637 -0.64531 Alpha occ. eigenvalues -- -0.63805 -0.59192 -0.57002 -0.54958 -0.53680 Alpha occ. eigenvalues -- -0.51703 -0.51244 -0.49582 -0.48496 -0.47906 Alpha occ. eigenvalues -- -0.47561 -0.45560 -0.43383 -0.42911 -0.42508 Alpha occ. eigenvalues -- -0.40954 -0.40580 -0.39681 -0.38450 -0.37097 Alpha occ. eigenvalues -- -0.36891 -0.36135 -0.35226 -0.34148 -0.32013 Alpha occ. eigenvalues -- -0.31280 -0.29787 -0.28814 -0.27864 -0.27190 Alpha occ. eigenvalues -- -0.25832 -0.24033 -0.22735 Alpha virt. eigenvalues -- 0.02979 0.03618 0.04703 0.05736 0.06471 Alpha virt. eigenvalues -- 0.10080 0.11313 0.11855 0.13372 0.13834 Alpha virt. eigenvalues -- 0.14072 0.15799 0.16509 0.17338 0.17449 Alpha virt. eigenvalues -- 0.18685 0.19987 0.20384 0.20851 0.21699 Alpha virt. eigenvalues -- 0.22918 0.24115 0.25475 0.25651 0.27375 Alpha virt. eigenvalues -- 0.28167 0.28589 0.29268 0.31585 0.38750 Alpha virt. eigenvalues -- 0.39483 0.41058 0.43621 0.50703 0.51853 Alpha virt. eigenvalues -- 0.53466 0.55177 0.56500 0.57274 0.58989 Alpha virt. eigenvalues -- 0.59938 0.61612 0.63433 0.63752 0.65812 Alpha virt. eigenvalues -- 0.67417 0.67572 0.69493 0.71830 0.72774 Alpha virt. eigenvalues -- 0.74299 0.76472 0.77645 0.78829 0.79217 Alpha virt. eigenvalues -- 0.81133 0.82858 0.83248 0.83549 0.85284 Alpha virt. eigenvalues -- 0.85719 0.86550 0.86904 0.88632 0.89412 Alpha virt. eigenvalues -- 0.91581 0.91883 0.93575 0.94725 0.96312 Alpha virt. eigenvalues -- 0.97340 0.98347 0.98476 0.99371 1.00566 Alpha virt. eigenvalues -- 1.01742 1.01944 1.04059 1.05167 1.06190 Alpha virt. eigenvalues -- 1.07988 1.08943 1.09797 1.11670 1.12917 Alpha virt. eigenvalues -- 1.14618 1.15632 1.17718 1.20571 1.22957 Alpha virt. eigenvalues -- 1.24767 1.25839 1.27631 1.29068 1.30622 Alpha virt. eigenvalues -- 1.30698 1.32155 1.33591 1.35215 1.36385 Alpha virt. eigenvalues -- 1.37494 1.39775 1.41359 1.45056 1.45682 Alpha virt. eigenvalues -- 1.46509 1.51864 1.53696 1.55955 1.57107 Alpha virt. eigenvalues -- 1.59343 1.59970 1.63110 1.66681 1.68663 Alpha virt. eigenvalues -- 1.68987 1.70354 1.72530 1.72723 1.75113 Alpha virt. eigenvalues -- 1.75753 1.76077 1.77022 1.78681 1.80443 Alpha virt. eigenvalues -- 1.82110 1.82224 1.83881 1.84460 1.86085 Alpha virt. eigenvalues -- 1.87201 1.89235 1.91271 1.91754 1.94486 Alpha virt. eigenvalues -- 1.95352 1.95726 1.97556 2.00959 2.04404 Alpha virt. eigenvalues -- 2.05384 2.09183 2.09604 2.10751 2.12205 Alpha virt. eigenvalues -- 2.14119 2.15429 2.18007 2.18441 2.21422 Alpha virt. eigenvalues -- 2.23520 2.25303 2.26508 2.28990 2.31233 Alpha virt. eigenvalues -- 2.31627 2.34042 2.36569 2.37296 2.39074 Alpha virt. eigenvalues -- 2.39644 2.44137 2.46139 2.47126 2.50523 Alpha virt. eigenvalues -- 2.52569 2.54319 2.57470 2.58530 2.64068 Alpha virt. eigenvalues -- 2.66556 2.70195 2.71755 2.75267 2.77079 Alpha virt. eigenvalues -- 2.78657 2.82748 2.86129 2.87327 2.90342 Alpha virt. eigenvalues -- 2.91324 2.93767 2.98542 3.01572 3.05658 Alpha virt. eigenvalues -- 3.11734 3.44797 3.67478 3.74623 3.77528 Alpha virt. eigenvalues -- 3.82513 3.89305 3.90225 3.98856 4.04636 Alpha virt. eigenvalues -- 4.11631 4.25705 4.31060 4.41835 4.59172 Alpha virt. eigenvalues -- 4.65654 4.72094 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.390537 2 C 0.068266 3 C 0.073268 4 C 0.130953 5 C 0.094354 6 C -0.050461 7 O -0.376867 8 O -0.606861 9 O -0.616408 10 O -0.621866 11 O -0.499154 12 O -0.621930 13 P 0.808705 14 O -0.542722 15 O -0.530660 16 O -0.504833 17 H 0.140085 18 H 0.125804 19 H 0.128074 20 H 0.149520 21 H 0.145705 22 H 0.128260 23 H 0.151859 24 H 0.395052 25 H 0.394233 26 H 0.395278 27 H 0.392428 28 H 0.432065 29 H 0.427316 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.530622 2 C 0.194070 3 C 0.201342 4 C 0.280473 5 C 0.240059 6 C 0.229658 7 O -0.376867 8 O -0.211809 9 O -0.222176 10 O -0.226587 11 O -0.499154 12 O -0.229502 13 P 0.808705 14 O -0.542722 15 O -0.098595 16 O -0.077517 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): = 3949.7098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9068 Y= 3.8144 Z= 2.1119 Tot= 6.5640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.197570440 RMS 0.030020020 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 0.00435 0.00495 0.01232 0.01322 Eigenvalues --- 0.01333 0.01354 0.01365 0.02424 0.02716 Eigenvalues --- 0.03177 0.04131 0.04249 0.04560 0.04737 Eigenvalues --- 0.04920 0.04929 0.05207 0.05474 0.05478 Eigenvalues --- 0.05503 0.05559 0.05913 0.06553 0.06601 Eigenvalues --- 0.06946 0.07330 0.07548 0.09245 0.10384 Eigenvalues --- 0.11407 0.11605 0.13302 0.13830 0.14799 Eigenvalues --- 0.14866 0.15724 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16768 0.17674 Eigenvalues --- 0.18778 0.19748 0.20651 0.21982 0.22422 Eigenvalues --- 0.22593 0.25000 0.25797 0.26304 0.26599 Eigenvalues --- 0.27275 0.27460 0.34139 0.34282 0.34397 Eigenvalues --- 0.34399 0.34440 0.34714 0.34907 0.37359 Eigenvalues --- 0.38534 0.41281 0.41410 0.41637 0.41764 Eigenvalues --- 0.51098 0.51109 0.51323 0.51380 0.56180 Eigenvalues --- 0.76930 0.77004 0.89790 0.98596 0.98732 Eigenvalues --- 1.007211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.294D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.651D-01. Angle between NR and scaled steps= 57.78 degrees. Angle between quadratic step and forces= 15.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04373386 RMS(Int)= 0.00053803 Iteration 2 RMS(Cart)= 0.00104108 RMS(Int)= 0.00016328 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00016328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93396 -0.01458 0.00000 -0.01955 -0.01952 2.91444 R2 2.54098 0.04954 0.00000 0.04824 0.04824 2.58922 R3 2.73243 -0.01998 0.00000 -0.02412 -0.02410 2.70834 R4 2.07096 0.00341 0.00000 0.00423 0.00423 2.07519 R5 2.94844 -0.00951 0.00000 -0.01279 -0.01280 2.93565 R6 2.69681 -0.00114 0.00000 -0.00130 -0.00130 2.69551 R7 2.06661 0.00644 0.00000 0.00796 0.00796 2.07458 R8 2.94065 -0.01911 0.00000 -0.02522 -0.02525 2.91540 R9 2.69849 0.00325 0.00000 0.00370 0.00370 2.70219 R10 2.06593 0.00577 0.00000 0.00713 0.00713 2.07306 R11 2.94152 -0.00760 0.00000 -0.01049 -0.01052 2.93100 R12 2.69388 0.00256 0.00000 0.00291 0.00291 2.69679 R13 2.06857 0.00248 0.00000 0.00307 0.00307 2.07165 R14 2.93334 -0.01293 0.00000 -0.01749 -0.01749 2.91585 R15 2.71621 -0.01053 0.00000 -0.01234 -0.01234 2.70387 R16 2.06666 0.00241 0.00000 0.00297 0.00297 2.06963 R17 2.69225 0.00637 0.00000 0.00721 0.00721 2.69946 R18 2.06142 0.00566 0.00000 0.00697 0.00697 2.06839 R19 2.05827 0.00554 0.00000 0.00680 0.00680 2.06507 R20 2.76730 0.14624 0.00000 0.10730 0.10730 2.87460 R21 1.85462 -0.01028 0.00000 -0.01053 -0.01053 1.84410 R22 1.85198 -0.00863 0.00000 -0.00881 -0.00881 1.84316 R23 1.85473 -0.01034 0.00000 -0.01060 -0.01060 1.84414 R24 1.85253 -0.01117 0.00000 -0.01142 -0.01142 1.84112 R25 2.72051 0.07043 0.00000 0.04783 0.04783 2.76835 R26 2.72906 0.19757 0.00000 0.13616 0.13616 2.86522 R27 2.72851 0.19151 0.00000 0.13186 0.13186 2.86037 R28 1.66273 0.11253 0.00000 0.09111 0.09111 1.75384 R29 1.66314 0.11171 0.00000 0.09050 0.09050 1.75364 A1 2.01604 -0.01436 0.00000 -0.02248 -0.02249 1.99355 A2 1.89123 0.01018 0.00000 0.01444 0.01447 1.90569 A3 1.84868 0.00031 0.00000 0.00123 0.00128 1.84996 A4 1.89930 -0.00176 0.00000 -0.00275 -0.00272 1.89658 A5 1.86215 0.00913 0.00000 0.01513 0.01515 1.87730 A6 1.94691 -0.00376 0.00000 -0.00592 -0.00597 1.94094 A7 1.91816 -0.00434 0.00000 -0.00614 -0.00609 1.91207 A8 1.92691 -0.00521 0.00000 -0.00824 -0.00823 1.91868 A9 1.91858 0.00129 0.00000 0.00036 0.00033 1.91891 A10 1.92411 0.00724 0.00000 0.01044 0.01039 1.93450 A11 1.91351 -0.00266 0.00000 -0.00429 -0.00434 1.90917 A12 1.86186 0.00394 0.00000 0.00828 0.00828 1.87014 A13 1.95099 -0.00196 0.00000 -0.00323 -0.00327 1.94772 A14 1.93171 0.00272 0.00000 0.00381 0.00380 1.93551 A15 1.90842 -0.00141 0.00000 -0.00240 -0.00242 1.90600 A16 1.91538 -0.00434 0.00000 -0.00683 -0.00681 1.90858 A17 1.90787 0.00045 0.00000 -0.00039 -0.00038 1.90749 A18 1.84643 0.00491 0.00000 0.00971 0.00971 1.85614 A19 1.96481 0.00063 0.00000 0.00120 0.00116 1.96597 A20 1.95912 -0.01017 0.00000 -0.01681 -0.01677 1.94235 A21 1.86803 0.00008 0.00000 -0.00081 -0.00078 1.86726 A22 1.94325 0.00612 0.00000 0.00903 0.00901 1.95226 A23 1.87792 -0.00263 0.00000 -0.00406 -0.00409 1.87384 A24 1.84290 0.00641 0.00000 0.01231 0.01228 1.85518 A25 2.05647 -0.01335 0.00000 -0.02037 -0.02035 2.03612 A26 1.89845 0.00335 0.00000 0.00506 0.00510 1.90355 A27 1.87426 0.00343 0.00000 0.00524 0.00529 1.87955 A28 1.94366 0.00711 0.00000 0.01060 0.01059 1.95425 A29 1.84569 0.00508 0.00000 0.00836 0.00837 1.85405 A30 1.82979 -0.00503 0.00000 -0.00800 -0.00804 1.82175 A31 1.92735 -0.01455 0.00000 -0.02114 -0.02114 1.90621 A32 1.93411 -0.00366 0.00000 -0.00754 -0.00752 1.92659 A33 1.95363 -0.00226 0.00000 -0.00473 -0.00467 1.94897 A34 1.89637 0.00945 0.00000 0.01484 0.01468 1.91105 A35 1.87178 0.01199 0.00000 0.01972 0.01964 1.89141 A36 1.87826 0.00025 0.00000 0.00084 0.00068 1.87894 A37 2.21321 0.01673 0.00000 0.02340 0.02340 2.23661 A38 1.83806 0.00643 0.00000 0.01029 0.01029 1.84835 A39 1.85175 0.00461 0.00000 0.00738 0.00738 1.85913 A40 1.82849 0.00620 0.00000 0.00992 0.00992 1.83841 A41 2.06212 -0.01167 0.00000 -0.01848 -0.01846 2.04366 A42 1.83947 0.00225 0.00000 0.00360 0.00360 1.84307 A43 1.94032 0.00176 0.00000 0.00250 0.00288 1.94320 A44 1.92521 -0.03153 0.00000 -0.04957 -0.04983 1.87538 A45 1.91896 -0.01623 0.00000 -0.02661 -0.02693 1.89203 A46 1.90392 0.01889 0.00000 0.03093 0.03039 1.93431 A47 1.89816 0.01846 0.00000 0.03153 0.03103 1.92919 A48 1.87590 0.00982 0.00000 0.01306 0.01186 1.88775 A49 2.10700 0.00693 0.00000 0.01109 0.01109 2.11809 A50 2.10797 0.00943 0.00000 0.01508 0.01508 2.12306 D1 -3.10057 -0.00171 0.00000 -0.00206 -0.00204 -3.10261 D2 -0.97437 0.00106 0.00000 0.00154 0.00158 -0.97279 D3 1.07501 0.00353 0.00000 0.00694 0.00697 1.08198 D4 -0.96526 -0.00610 0.00000 -0.01010 -0.01014 -0.97539 D5 1.16095 -0.00334 0.00000 -0.00649 -0.00652 1.15443 D6 -3.07286 -0.00087 0.00000 -0.00110 -0.00113 -3.07399 D7 1.12581 -0.00507 0.00000 -0.00888 -0.00887 1.11693 D8 -3.03117 -0.00230 0.00000 -0.00528 -0.00525 -3.03643 D9 -0.98179 0.00017 0.00000 0.00012 0.00013 -0.98166 D10 -3.09494 0.00078 0.00000 -0.00014 -0.00003 -3.09497 D11 1.05724 -0.00113 0.00000 -0.00117 -0.00124 1.05600 D12 -1.04566 -0.00091 0.00000 -0.00127 -0.00131 -1.04697 D13 1.09231 0.00222 0.00000 0.00342 0.00347 1.09578 D14 -2.98589 -0.01006 0.00000 -0.01681 -0.01678 -3.00267 D15 -0.93610 -0.00218 0.00000 -0.00346 -0.00343 -0.93953 D16 0.89904 -0.00223 0.00000 -0.00233 -0.00235 0.89669 D17 -1.24181 0.00279 0.00000 0.00600 0.00599 -1.23582 D18 3.01407 -0.00390 0.00000 -0.00656 -0.00658 3.00750 D19 -1.22883 0.00241 0.00000 0.00519 0.00519 -1.22364 D20 2.91351 0.00743 0.00000 0.01352 0.01353 2.92704 D21 0.88620 0.00074 0.00000 0.00096 0.00097 0.88717 D22 3.00970 -0.00507 0.00000 -0.00849 -0.00848 3.00122 D23 0.86885 -0.00005 0.00000 -0.00016 -0.00014 0.86871 D24 -1.15845 -0.00674 0.00000 -0.01272 -0.01270 -1.17116 D25 -3.12939 0.00119 0.00000 0.00127 0.00125 -3.12814 D26 -1.00670 -0.00291 0.00000 -0.00497 -0.00500 -1.01170 D27 1.06973 0.00018 0.00000 0.00047 0.00052 1.07025 D28 -0.85068 -0.00011 0.00000 -0.00090 -0.00090 -0.85158 D29 -3.05984 -0.00057 0.00000 -0.00032 -0.00034 -3.06018 D30 1.20915 -0.00292 0.00000 -0.00570 -0.00573 1.20343 D31 1.29945 -0.00108 0.00000 -0.00312 -0.00310 1.29635 D32 -0.90971 -0.00154 0.00000 -0.00254 -0.00254 -0.91225 D33 -2.92390 -0.00389 0.00000 -0.00792 -0.00793 -2.93183 D34 -2.96604 0.00264 0.00000 0.00450 0.00452 -2.96152 D35 1.10799 0.00218 0.00000 0.00508 0.00508 1.11306 D36 -0.90620 -0.00017 0.00000 -0.00030 -0.00031 -0.90652 D37 -0.92610 -0.00259 0.00000 -0.00474 -0.00477 -0.93087 D38 -3.08754 0.00105 0.00000 0.00150 0.00151 -3.08604 D39 1.13932 0.00001 0.00000 0.00005 0.00007 1.13939 D40 -1.37944 0.00261 0.00000 0.00509 0.00510 -1.37434 D41 0.85308 0.00452 0.00000 0.00761 0.00761 0.86069 D42 2.82439 0.00202 0.00000 0.00339 0.00340 2.82779 D43 0.83820 -0.00562 0.00000 -0.00925 -0.00926 0.82895 D44 3.07072 -0.00371 0.00000 -0.00674 -0.00675 3.06398 D45 -1.24115 -0.00621 0.00000 -0.01095 -0.01095 -1.25211 D46 2.84975 0.00382 0.00000 0.00798 0.00797 2.85772 D47 -1.20092 0.00573 0.00000 0.01049 0.01048 -1.19043 D48 0.77039 0.00323 0.00000 0.00628 0.00628 0.77667 D49 -3.11075 0.00052 0.00000 0.00105 0.00105 -3.10969 D50 0.95170 0.00287 0.00000 0.00560 0.00568 0.95738 D51 -1.08137 -0.00080 0.00000 -0.00124 -0.00132 -1.08269 D52 3.05085 0.00167 0.00000 0.00310 0.00307 3.05392 D53 -1.13011 0.00152 0.00000 0.00282 0.00285 -1.12727 D54 0.96677 -0.00219 0.00000 -0.00447 -0.00449 0.96228 D55 0.84002 0.00188 0.00000 0.00373 0.00374 0.84376 D56 2.94224 0.00173 0.00000 0.00345 0.00352 2.94576 D57 -1.24406 -0.00198 0.00000 -0.00384 -0.00382 -1.24788 D58 -1.13799 0.00162 0.00000 0.00350 0.00346 -1.13454 D59 0.96423 0.00147 0.00000 0.00323 0.00323 0.96746 D60 3.06111 -0.00224 0.00000 -0.00407 -0.00411 3.05701 D61 -1.02151 0.00219 0.00000 0.00295 0.00296 -1.01855 D62 1.27326 -0.00725 0.00000 -0.01169 -0.01165 1.26161 D63 -3.02197 -0.00075 0.00000 -0.00137 -0.00138 -3.02335 D64 -3.01752 -0.00166 0.00000 -0.00327 -0.00326 -3.02078 D65 1.14098 0.00589 0.00000 0.00973 0.00993 1.15091 D66 -0.88458 -0.00556 0.00000 -0.00924 -0.00945 -0.89402 D67 3.03403 -0.00635 0.00000 -0.01137 -0.01129 3.02275 D68 0.91963 -0.01005 0.00000 -0.01857 -0.01798 0.90165 D69 -1.14618 0.00718 0.00000 0.01213 0.01146 -1.13472 D70 -2.84223 0.00743 0.00000 0.01232 0.01205 -2.83018 D71 1.30500 0.01313 0.00000 0.02081 0.02135 1.32635 D72 -0.75023 -0.02441 0.00000 -0.04053 -0.04079 -0.79101 D73 2.78603 -0.01413 0.00000 -0.02275 -0.02265 2.76338 D74 -1.36892 -0.01031 0.00000 -0.01617 -0.01661 -1.38553 D75 0.69005 0.02739 0.00000 0.04461 0.04495 0.73500 Item Value Threshold Converged? Maximum Force 0.197570 0.002500 NO RMS Force 0.030020 0.001667 NO Maximum Displacement 0.166039 0.010000 NO RMS Displacement 0.043709 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542255 0.000000 3 C 2.528948 1.553479 0.000000 4 C 2.919517 2.560793 1.542765 0.000000 5 C 2.443188 2.960432 2.574519 1.551019 0.000000 6 C 3.105551 3.859445 3.348529 2.633295 1.543002 7 O 1.370157 2.447406 3.774512 4.197072 3.598638 8 O 2.431687 1.426404 2.454482 3.073094 3.586795 9 O 3.045483 2.458181 1.429938 2.426312 3.107107 10 O 4.220698 3.822822 2.452620 1.427079 2.467838 11 O 1.433191 2.426015 2.858288 2.429556 1.430827 12 O 3.500749 4.666258 4.531285 3.847780 2.423322 13 P 2.601184 3.927992 5.128287 5.333586 4.372711 14 O 3.788932 4.856852 6.236887 6.589309 5.752823 15 O 3.047050 4.452340 5.412683 5.673699 4.612193 16 O 3.164314 4.552512 5.539333 5.315920 4.118625 17 H 1.098144 2.125515 2.737595 3.252791 2.700411 18 H 2.176900 1.097818 2.179619 3.500102 3.939114 19 H 3.475188 2.176691 1.097018 2.168369 3.507006 20 H 3.344021 2.833030 2.137780 1.096268 2.149952 21 H 3.315164 3.854107 3.475852 2.153483 1.095203 22 H 4.123799 4.677127 3.862938 2.935812 2.180705 23 H 2.956705 3.598605 3.087135 2.885438 2.195490 24 H 3.260450 1.936419 2.567026 3.364269 4.214456 25 H 3.300120 2.544357 1.946594 3.260847 3.931401 26 H 4.688358 4.485728 3.270728 1.930131 2.552890 27 H 4.155256 5.302884 5.099893 4.542826 3.248220 28 H 3.870406 5.324417 6.200310 6.334420 5.139326 29 H 3.949044 5.397237 6.293163 5.970616 4.644278 6 7 8 9 10 6 C 0.000000 7 O 4.225791 0.000000 8 O 4.826699 2.860834 0.000000 9 O 3.193760 4.306166 3.694795 0.000000 10 O 2.981010 5.547881 4.384167 2.795994 0.000000 11 O 2.465779 2.277792 2.900009 3.563000 3.695332 12 O 1.428491 4.248331 5.551566 4.417568 4.337671 13 P 4.710610 1.521171 4.316070 5.498737 6.617686 14 O 6.168008 2.466109 5.009931 6.659611 7.929064 15 O 4.442607 2.448718 5.228436 5.388058 6.778981 16 O 4.548092 2.461513 4.745376 6.062383 6.543703 17 H 2.784713 1.997804 3.340977 2.692907 4.325538 18 H 4.607208 2.749571 2.040438 2.639127 4.615235 19 H 4.348714 4.596677 2.640239 2.032555 2.737834 20 H 3.517674 4.433709 2.797777 3.338784 2.028847 21 H 2.127187 4.282109 4.188638 4.121694 2.794574 22 H 1.094544 5.293420 5.593140 3.614839 2.749843 23 H 1.092786 4.112168 4.799800 2.525443 3.230280 24 H 5.436900 3.757481 0.975854 3.808039 4.492223 25 H 4.018018 4.381322 3.797580 0.975360 3.709267 26 H 3.081023 5.955883 4.904247 3.694634 0.975875 27 H 1.933478 4.875599 6.318860 4.725384 4.863327 28 H 4.802694 3.309425 6.090734 6.114654 7.368848 29 H 4.865314 3.313766 5.651496 6.718303 7.109089 11 12 13 14 15 11 O 0.000000 12 O 2.774132 0.000000 13 P 3.056091 4.248977 0.000000 14 O 4.376075 5.693820 1.464946 0.000000 15 O 3.595945 3.823526 1.516209 2.454479 0.000000 16 O 2.887738 3.853609 1.513642 2.448019 2.453691 17 H 2.097291 3.166065 2.872242 4.111944 2.733977 18 H 3.374315 5.380855 4.200891 4.927988 4.590344 19 H 3.817245 5.586958 6.033371 7.029701 6.407913 20 H 2.715611 4.568490 5.605751 6.751978 6.201634 21 H 2.006245 2.665648 4.880240 6.230502 5.238136 22 H 3.396123 2.069347 5.789901 7.250316 5.491511 23 H 2.845363 2.053945 4.690533 6.098932 4.219037 24 H 3.753436 6.310169 5.240718 5.867162 6.096565 25 H 4.133226 5.123444 5.615586 6.631538 5.474696 26 H 3.879867 4.286531 6.898446 8.240144 7.101941 27 H 3.645347 0.974276 4.771772 6.177068 4.047819 28 H 4.214986 3.937254 2.150530 2.885867 0.928092 29 H 3.570367 3.924158 2.150826 2.903234 2.669639 16 17 18 19 20 16 O 0.000000 17 H 3.598648 0.000000 18 H 5.121548 2.427796 0.000000 19 H 6.472373 3.755057 2.550220 0.000000 20 H 5.458869 3.953988 3.837746 2.405293 0.000000 21 H 4.287410 3.694725 4.895943 4.270503 2.348299 22 H 5.528951 3.812003 5.435399 4.723441 3.801512 23 H 4.869267 2.306543 4.122477 4.095550 3.909038 24 H 5.720602 4.040729 2.259795 2.330684 3.014062 25 H 6.394814 2.890053 2.299766 2.285580 4.054811 26 H 6.608688 4.862677 5.379311 3.594162 2.243880 27 H 4.511943 3.596879 5.895860 6.151677 5.367063 28 H 2.683142 3.515568 5.501096 7.226898 6.880453 29 H 0.927986 4.232299 5.961806 7.265923 6.159317 21 22 23 24 25 21 H 0.000000 22 H 2.430770 0.000000 23 H 3.056057 1.765714 0.000000 24 H 4.815048 6.101038 5.343946 0.000000 25 H 4.978799 4.517905 3.230165 3.809036 0.000000 26 H 2.480399 2.659352 3.613697 5.088627 4.632968 27 H 3.555788 2.319904 2.208599 7.046280 5.376727 28 H 5.658634 5.787558 4.651540 6.978266 6.249871 29 H 4.709344 5.783428 5.239713 6.627026 7.085602 26 27 28 29 26 H 0.000000 27 H 4.855052 0.000000 28 H 7.616104 4.031338 0.000000 29 H 7.100025 4.476141 2.568666 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 6 0 0.144956 -0.581649 0.236850 2 6 0 -0.873903 -1.737549 0.302967 3 6 0 -2.309787 -1.158363 0.429760 4 6 0 -2.592619 -0.098934 -0.655476 5 6 0 -1.464364 0.959711 -0.764882 6 6 0 -1.458163 2.077413 0.298866 7 8 0 1.444069 -0.985966 0.075093 8 8 0 -0.757514 -2.555462 -0.859832 9 8 0 -2.514196 -0.579899 1.721394 10 8 0 -3.871868 0.505376 -0.468694 11 8 0 -0.202105 0.290830 -0.845907 12 8 0 -0.296305 2.889250 0.121124 13 15 0 2.697082 -0.124809 0.026821 14 8 0 3.908760 -0.947744 0.000711 15 8 0 2.680299 0.771363 1.249721 16 8 0 2.625705 0.754289 -1.203303 17 1 0 0.077158 -0.062931 1.202383 18 1 0 -0.660467 -2.375737 1.170357 19 1 0 -3.037402 -1.974225 0.338140 20 1 0 -2.639305 -0.627617 -1.614704 21 1 0 -1.569904 1.459668 -1.733579 22 1 0 -2.355055 2.697782 0.205301 23 1 0 -1.441538 1.669572 1.312557 24 1 0 -1.431455 -3.254616 -0.763505 25 1 0 -2.275750 -1.265265 2.373119 26 1 0 -3.972198 1.131618 -1.210372 27 1 0 -0.285635 3.500993 0.879326 28 1 0 3.207982 1.533359 1.297348 29 1 0 3.115854 1.539470 -1.269659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7995374 0.3330728 0.2768896 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.1179784530 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) = -1254.78214249 A.U. after 12 cycles Convg = 0.7302D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.091610114 RMS 0.013765911 Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00436 0.00496 0.01231 0.01322 Eigenvalues --- 0.01333 0.01354 0.01365 0.02424 0.02736 Eigenvalues --- 0.03215 0.04204 0.04289 0.04585 0.04757 Eigenvalues --- 0.05003 0.05054 0.05208 0.05475 0.05478 Eigenvalues --- 0.05595 0.05600 0.05952 0.06554 0.06602 Eigenvalues --- 0.06897 0.07289 0.07467 0.09203 0.10339 Eigenvalues --- 0.11334 0.11424 0.13737 0.13870 0.14771 Eigenvalues --- 0.14963 0.15278 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16717 0.17671 Eigenvalues --- 0.18642 0.19746 0.20632 0.21998 0.22311 Eigenvalues --- 0.22439 0.25134 0.25755 0.26310 0.26624 Eigenvalues --- 0.27297 0.27493 0.34143 0.34281 0.34397 Eigenvalues --- 0.34401 0.34441 0.34717 0.34912 0.37267 Eigenvalues --- 0.38519 0.41283 0.41406 0.41639 0.41774 Eigenvalues --- 0.51095 0.51107 0.51326 0.51380 0.56030 Eigenvalues --- 0.76962 0.77225 0.80971 0.92437 0.98678 Eigenvalues --- 1.014341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.86596 -0.86596 Cosine: 0.987 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.05500152 RMS(Int)= 0.00138127 Iteration 2 RMS(Cart)= 0.00208089 RMS(Int)= 0.00028297 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00028297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91444 -0.00945 -0.00659 -0.00565 -0.01211 2.90233 R2 2.58922 0.02504 0.01628 0.00303 0.01931 2.60853 R3 2.70834 -0.01412 -0.00813 -0.00926 -0.01718 2.69115 R4 2.07519 0.00120 0.00143 -0.00078 0.00065 2.07584 R5 2.93565 -0.00574 -0.00432 -0.00517 -0.00954 2.92611 R6 2.69551 -0.00177 -0.00044 -0.00219 -0.00263 2.69288 R7 2.07458 0.00377 0.00269 0.00170 0.00439 2.07896 R8 2.91540 -0.01140 -0.00852 -0.00729 -0.01602 2.89939 R9 2.70219 0.00136 0.00125 -0.00023 0.00102 2.70321 R10 2.07306 0.00345 0.00241 0.00168 0.00408 2.07715 R11 2.93100 -0.00371 -0.00355 -0.00194 -0.00561 2.92539 R12 2.69679 0.00081 0.00098 -0.00064 0.00034 2.69713 R13 2.07165 0.00168 0.00104 0.00114 0.00218 2.07383 R14 2.91585 -0.00706 -0.00590 -0.00293 -0.00883 2.90702 R15 2.70387 -0.00555 -0.00416 -0.00020 -0.00428 2.69959 R16 2.06963 0.00139 0.00100 0.00059 0.00159 2.07123 R17 2.69946 0.00257 0.00243 -0.00062 0.00182 2.70127 R18 2.06839 0.00306 0.00235 0.00096 0.00331 2.07170 R19 2.06507 0.00264 0.00229 0.00020 0.00249 2.06756 R20 2.87460 0.06814 0.03620 0.00104 0.03724 2.91184 R21 1.84410 -0.00531 -0.00355 -0.00085 -0.00440 1.83970 R22 1.84316 -0.00438 -0.00297 -0.00060 -0.00357 1.83959 R23 1.84414 -0.00532 -0.00357 -0.00082 -0.00440 1.83974 R24 1.84112 -0.00547 -0.00385 -0.00049 -0.00435 1.83677 R25 2.76835 0.02219 0.01614 -0.00721 0.00893 2.77728 R26 2.86522 0.09161 0.04594 0.00098 0.04692 2.91214 R27 2.86037 0.08705 0.04449 -0.00034 0.04415 2.90452 R28 1.75384 0.04053 0.03074 -0.01034 0.02040 1.77424 R29 1.75364 0.04032 0.03053 -0.01019 0.02034 1.77398 A1 1.99355 -0.01213 -0.00759 -0.02609 -0.03361 1.95994 A2 1.90569 0.00760 0.00488 0.00910 0.01376 1.91945 A3 1.84996 0.00192 0.00043 0.01569 0.01618 1.86613 A4 1.89658 -0.00070 -0.00092 -0.00407 -0.00498 1.89160 A5 1.87730 0.00592 0.00511 0.00818 0.01346 1.89076 A6 1.94094 -0.00271 -0.00201 -0.00249 -0.00471 1.93623 A7 1.91207 -0.00317 -0.00206 -0.01375 -0.01605 1.89602 A8 1.91868 -0.00354 -0.00278 -0.00540 -0.00816 1.91052 A9 1.91891 0.00049 0.00011 -0.01012 -0.00999 1.90892 A10 1.93450 0.00460 0.00351 0.00101 0.00437 1.93887 A11 1.90917 -0.00185 -0.00146 -0.00052 -0.00224 1.90692 A12 1.87014 0.00362 0.00279 0.02951 0.03226 1.90240 A13 1.94772 -0.00191 -0.00110 -0.01982 -0.02157 1.92615 A14 1.93551 0.00158 0.00128 0.00017 0.00145 1.93696 A15 1.90600 -0.00100 -0.00082 -0.00127 -0.00222 1.90378 A16 1.90858 -0.00258 -0.00230 -0.00067 -0.00291 1.90566 A17 1.90749 0.00020 -0.00013 -0.00620 -0.00629 1.90120 A18 1.85614 0.00399 0.00327 0.03007 0.03325 1.88939 A19 1.96597 0.00071 0.00039 -0.01027 -0.01056 1.95541 A20 1.94235 -0.00750 -0.00566 -0.01476 -0.02009 1.92226 A21 1.86726 -0.00049 -0.00026 -0.00963 -0.00972 1.85754 A22 1.95226 0.00403 0.00304 0.00580 0.00874 1.96100 A23 1.87384 -0.00173 -0.00138 -0.00186 -0.00343 1.87041 A24 1.85518 0.00530 0.00414 0.03330 0.03726 1.89244 A25 2.03612 -0.00924 -0.00687 -0.01291 -0.01967 2.01645 A26 1.90355 0.00155 0.00172 -0.00445 -0.00288 1.90068 A27 1.87955 0.00256 0.00178 0.00620 0.00813 1.88768 A28 1.95425 0.00569 0.00357 0.00721 0.01072 1.96497 A29 1.85405 0.00334 0.00282 0.00841 0.01121 1.86527 A30 1.82175 -0.00342 -0.00271 -0.00297 -0.00568 1.81607 A31 1.90621 -0.00864 -0.00713 -0.00446 -0.01160 1.89461 A32 1.92659 -0.00348 -0.00254 -0.01682 -0.01943 1.90716 A33 1.94897 -0.00155 -0.00157 -0.00304 -0.00461 1.94436 A34 1.91105 0.00602 0.00495 0.00692 0.01160 1.92264 A35 1.89141 0.00810 0.00662 0.02228 0.02884 1.92025 A36 1.87894 0.00009 0.00023 -0.00389 -0.00402 1.87492 A37 2.23661 0.00192 0.00789 -0.01681 -0.00892 2.22769 A38 1.84835 0.00486 0.00347 0.00861 0.01208 1.86043 A39 1.85913 0.00336 0.00249 0.00560 0.00809 1.86722 A40 1.83841 0.00477 0.00335 0.00866 0.01201 1.85042 A41 2.04366 -0.00820 -0.00623 -0.01354 -0.01985 2.02381 A42 1.84307 0.00220 0.00121 0.00526 0.00648 1.84955 A43 1.94320 0.00318 0.00097 0.01134 0.01291 1.95611 A44 1.87538 -0.02098 -0.01681 -0.03046 -0.04809 1.82729 A45 1.89203 -0.01201 -0.00908 -0.02317 -0.03320 1.85883 A46 1.93431 0.01346 0.01025 0.02557 0.03547 1.96978 A47 1.92919 0.01308 0.01047 0.02616 0.03626 1.96546 A48 1.88775 0.00183 0.00400 -0.01262 -0.01051 1.87725 A49 2.11809 -0.00354 0.00374 -0.03063 -0.02689 2.09120 A50 2.12306 -0.00198 0.00509 -0.02874 -0.02366 2.09940 D1 -3.10261 -0.00141 -0.00069 -0.00701 -0.00770 -3.11031 D2 -0.97279 -0.00003 0.00053 -0.01818 -0.01763 -0.99042 D3 1.08198 0.00255 0.00235 0.00854 0.01083 1.09281 D4 -0.97539 -0.00502 -0.00342 -0.02350 -0.02698 -1.00237 D5 1.15443 -0.00364 -0.00220 -0.03467 -0.03691 1.11753 D6 -3.07399 -0.00105 -0.00038 -0.00794 -0.00845 -3.08244 D7 1.11693 -0.00311 -0.00299 -0.01274 -0.01561 1.10133 D8 -3.03643 -0.00173 -0.00177 -0.02391 -0.02554 -3.06196 D9 -0.98166 0.00086 0.00004 0.00282 0.00292 -0.97874 D10 -3.09497 0.00022 -0.00001 -0.01202 -0.01184 -3.10680 D11 1.05600 -0.00080 -0.00042 -0.00294 -0.00353 1.05247 D12 -1.04697 -0.00058 -0.00044 -0.00238 -0.00283 -1.04981 D13 1.09578 0.00239 0.00117 -0.00397 -0.00276 1.09302 D14 -3.00267 -0.00820 -0.00566 -0.03322 -0.03891 -3.04158 D15 -0.93953 -0.00299 -0.00116 -0.02721 -0.02830 -0.96783 D16 0.89669 -0.00153 -0.00079 0.04381 0.04285 0.93954 D17 -1.23582 0.00201 0.00202 0.05843 0.06036 -1.17546 D18 3.00750 -0.00318 -0.00222 0.02243 0.02010 3.02760 D19 -1.22364 0.00202 0.00175 0.05904 0.06074 -1.16290 D20 2.92704 0.00556 0.00457 0.07366 0.07826 3.00529 D21 0.88717 0.00037 0.00033 0.03766 0.03800 0.92517 D22 3.00122 -0.00404 -0.00286 0.02256 0.01964 3.02086 D23 0.86871 -0.00050 -0.00005 0.03718 0.03715 0.90586 D24 -1.17116 -0.00569 -0.00429 0.00118 -0.00311 -1.17426 D25 -3.12814 0.00088 0.00042 -0.00543 -0.00492 -3.13306 D26 -1.01170 -0.00244 -0.00169 -0.02561 -0.02752 -1.03922 D27 1.07025 0.00013 0.00017 -0.00768 -0.00736 1.06289 D28 -0.85158 -0.00050 -0.00030 -0.05874 -0.05891 -0.91048 D29 -3.06018 -0.00042 -0.00011 -0.04645 -0.04660 -3.10677 D30 1.20343 -0.00252 -0.00193 -0.07290 -0.07487 1.12856 D31 1.29635 -0.00160 -0.00105 -0.07241 -0.07332 1.22303 D32 -0.91225 -0.00152 -0.00086 -0.06011 -0.06101 -0.97326 D33 -2.93183 -0.00362 -0.00268 -0.08656 -0.08928 -3.02111 D34 -2.96152 0.00185 0.00152 -0.04021 -0.03859 -3.00011 D35 1.11306 0.00193 0.00171 -0.02791 -0.02628 1.08679 D36 -0.90652 -0.00017 -0.00010 -0.05436 -0.05455 -0.96107 D37 -0.93087 -0.00223 -0.00161 -0.02865 -0.03060 -0.96147 D38 -3.08604 0.00091 0.00051 -0.00324 -0.00244 -3.08848 D39 1.13939 -0.00019 0.00002 -0.01220 -0.01212 1.12727 D40 -1.37434 0.00171 0.00172 0.04691 0.04857 -1.32577 D41 0.86069 0.00336 0.00257 0.04219 0.04473 0.90542 D42 2.82779 0.00143 0.00115 0.03971 0.04081 2.86860 D43 0.82895 -0.00457 -0.00312 0.02346 0.02024 0.84919 D44 3.06398 -0.00292 -0.00228 0.01874 0.01640 3.08038 D45 -1.25211 -0.00485 -0.00370 0.01625 0.01248 -1.23963 D46 2.85772 0.00300 0.00269 0.06573 0.06840 2.92613 D47 -1.19043 0.00465 0.00354 0.06101 0.06457 -1.12587 D48 0.77667 0.00272 0.00212 0.05852 0.06065 0.83732 D49 -3.10969 0.00070 0.00036 0.01661 0.01687 -3.09282 D50 0.95738 0.00253 0.00192 0.03749 0.03986 0.99724 D51 -1.08269 -0.00071 -0.00044 0.01674 0.01594 -1.06675 D52 3.05392 0.00145 0.00104 0.08613 0.08702 3.14094 D53 -1.12727 0.00123 0.00096 0.08136 0.08226 -1.04501 D54 0.96228 -0.00199 -0.00152 0.06320 0.06165 1.02392 D55 0.84376 0.00208 0.00126 0.09708 0.09842 0.94218 D56 2.94576 0.00186 0.00119 0.09231 0.09366 3.03941 D57 -1.24788 -0.00136 -0.00129 0.07415 0.07304 -1.17484 D58 -1.13454 0.00145 0.00117 0.09230 0.09334 -1.04119 D59 0.96746 0.00123 0.00109 0.08753 0.08858 1.05604 D60 3.05701 -0.00199 -0.00139 0.06937 0.06797 3.12497 D61 -1.01855 0.00137 0.00100 -0.00112 -0.00002 -1.01857 D62 1.26161 -0.00521 -0.00393 -0.01636 -0.02025 1.24135 D63 -3.02335 -0.00054 -0.00046 -0.00479 -0.00524 -3.02859 D64 -3.02078 -0.00167 -0.00110 -0.01980 -0.02093 -3.04171 D65 1.15091 0.00425 0.00335 -0.00064 0.00299 1.15390 D66 -0.89402 -0.00381 -0.00319 -0.01248 -0.01592 -0.90994 D67 3.02275 -0.00426 -0.00381 -0.01622 -0.01999 3.00276 D68 0.90165 -0.00914 -0.00607 -0.03483 -0.03985 0.86179 D69 -1.13472 0.00607 0.00387 0.00816 0.01094 -1.12378 D70 -2.83018 0.00662 0.00406 0.01489 0.01820 -2.81198 D71 1.32635 0.00804 0.00720 0.00503 0.01279 1.33914 D72 -0.79101 -0.01757 -0.01376 -0.03487 -0.04844 -0.83945 D73 2.76338 -0.01080 -0.00764 -0.02030 -0.02747 2.73590 D74 -1.38553 -0.00646 -0.00561 -0.00489 -0.01093 -1.39645 D75 0.73500 0.01933 0.01517 0.03461 0.04974 0.78473 Item Value Threshold Converged? Maximum Force 0.091610 0.002500 NO RMS Force 0.013766 0.001667 NO Maximum Displacement 0.247016 0.010000 NO RMS Displacement 0.055703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535848 0.000000 3 C 2.505232 1.548428 0.000000 4 C 2.887284 2.530774 1.534289 0.000000 5 C 2.418605 2.941776 2.555942 1.548052 0.000000 6 C 3.076321 3.818284 3.279934 2.610731 1.538329 7 O 1.380373 2.423409 3.748937 4.164376 3.589916 8 O 2.418282 1.425013 2.452796 3.008906 3.540167 9 O 2.985632 2.455600 1.430476 2.417208 3.040796 10 O 4.195045 3.790424 2.428767 1.427261 2.472729 11 O 1.424098 2.425144 2.857593 2.422803 1.428560 12 O 3.557879 4.698856 4.510499 3.827729 2.410214 13 P 2.622495 3.925217 5.124362 5.326195 4.384311 14 O 3.823579 4.865366 6.241690 6.588858 5.774689 15 O 2.999072 4.399735 5.339411 5.604080 4.547152 16 O 3.150997 4.516614 5.499389 5.263098 4.088076 17 H 1.098488 2.132514 2.717743 3.237092 2.677807 18 H 2.165669 1.100140 2.175241 3.477406 3.919207 19 H 3.457405 2.172205 1.099179 2.157888 3.493370 20 H 3.267646 2.754650 2.123866 1.097422 2.145610 21 H 3.293730 3.841987 3.469509 2.157596 1.096047 22 H 4.068945 4.581851 3.719556 2.857081 2.163696 23 H 2.884797 3.529900 3.012844 2.880002 2.189055 24 H 3.251891 1.941865 2.588386 3.317587 4.182583 25 H 3.255871 2.562364 1.951264 3.253494 3.875583 26 H 4.681523 4.461689 3.254256 1.936969 2.586833 27 H 4.207432 5.333375 5.075784 4.528385 3.239180 28 H 3.825166 5.277187 6.128531 6.262715 5.065938 29 H 3.930857 5.363062 6.249800 5.916056 4.604642 6 7 8 9 10 6 C 0.000000 7 O 4.233727 0.000000 8 O 4.769891 2.824476 0.000000 9 O 3.051046 4.255626 3.700337 0.000000 10 O 2.972050 5.525296 4.312575 2.795119 0.000000 11 O 2.468843 2.274476 2.873622 3.511855 3.694814 12 O 1.429453 4.362391 5.559499 4.320175 4.302787 13 P 4.758489 1.540880 4.291496 5.459992 6.627593 14 O 6.217912 2.497309 5.010035 6.631067 7.941556 15 O 4.404726 2.440066 5.172028 5.266352 6.727878 16 O 4.578178 2.466222 4.673675 5.986054 6.508151 17 H 2.745877 2.016426 3.339995 2.624618 4.319243 18 H 4.557567 2.714220 2.064396 2.650268 4.589941 19 H 4.278307 4.571038 2.653941 2.058999 2.693537 20 H 3.506599 4.339672 2.668322 3.333928 2.057111 21 H 2.132249 4.273720 4.146018 4.063734 2.801784 22 H 1.096294 5.286688 5.485666 3.395438 2.665848 23 H 1.094103 4.067159 4.721944 2.380301 3.267631 24 H 5.389227 3.715912 0.973526 3.856362 4.431513 25 H 3.879222 4.342570 3.840394 0.973471 3.697976 26 H 3.122728 5.953858 4.828782 3.691007 0.973548 27 H 1.937180 4.987640 6.326447 4.624234 4.838531 28 H 4.760645 3.307085 6.035626 5.989949 7.316253 29 H 4.887636 3.321766 5.586069 6.629807 7.071962 11 12 13 14 15 11 O 0.000000 12 O 2.816870 0.000000 13 P 3.058826 4.404481 0.000000 14 O 4.395529 5.855517 1.469672 0.000000 15 O 3.527849 3.899954 1.541039 2.508868 0.000000 16 O 2.844320 3.978454 1.537007 2.501878 2.483202 17 H 2.086335 3.216130 2.902005 4.146697 2.681318 18 H 3.367639 5.414995 4.185422 4.919359 4.532368 19 H 3.824218 5.560909 6.029994 7.035172 6.338719 20 H 2.675271 4.549228 5.536979 6.688476 6.087111 21 H 2.000629 2.615794 4.884020 6.249854 5.167099 22 H 3.394567 2.079745 5.848297 7.309389 5.471035 23 H 2.814670 2.076382 4.683545 6.087172 4.130991 24 H 3.737436 6.320747 5.211491 5.853012 6.042688 25 H 4.096512 5.040506 5.584326 6.610943 5.357832 26 H 3.900057 4.276403 6.932250 8.276289 7.079261 27 H 3.680390 0.971977 4.930152 6.341710 4.138444 28 H 4.139232 3.992941 2.166833 2.939612 0.938886 29 H 3.519784 4.028373 2.167716 2.957961 2.694002 16 17 18 19 20 16 O 0.000000 17 H 3.598546 0.000000 18 H 5.085761 2.427942 0.000000 19 H 6.435093 3.738139 2.545562 0.000000 20 H 5.348276 3.902195 3.769445 2.404404 0.000000 21 H 4.242499 3.670026 4.882698 4.272872 2.370976 22 H 5.587310 3.748683 5.327242 4.564985 3.763888 23 H 4.852804 2.223374 4.039940 4.021575 3.895191 24 H 5.645806 4.050090 2.292832 2.368581 2.904905 25 H 6.334359 2.826964 2.332324 2.315676 4.049160 26 H 6.595755 4.876739 5.361114 3.552674 2.278564 27 H 4.643462 3.645416 5.928092 6.119383 5.353620 28 H 2.706494 3.465120 5.452568 7.160333 6.766772 29 H 0.938749 4.220617 5.927921 7.227309 6.055094 21 22 23 24 25 21 H 0.000000 22 H 2.454192 0.000000 23 H 3.059833 1.765587 0.000000 24 H 4.785854 5.991492 5.283041 0.000000 25 H 4.931329 4.298818 3.071834 3.896228 0.000000 26 H 2.515756 2.657111 3.694889 5.016111 4.621879 27 H 3.514827 2.336224 2.245405 7.058275 5.282583 28 H 5.572234 5.775940 4.567664 6.927277 6.131734 29 H 4.651246 5.848811 5.218848 6.559492 7.012243 26 27 28 29 26 H 0.000000 27 H 4.857655 0.000000 28 H 7.591271 4.106186 0.000000 29 H 7.086932 4.591637 2.581712 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 6 0 0.150388 -0.560150 0.255710 2 6 0 -0.835021 -1.736035 0.327062 3 6 0 -2.270396 -1.171176 0.462212 4 6 0 -2.558449 -0.170272 -0.664401 5 6 0 -1.465922 0.921900 -0.764448 6 6 0 -1.524915 2.019376 0.311899 7 8 0 1.455496 -0.979643 0.094010 8 8 0 -0.706723 -2.534942 -0.845946 9 8 0 -2.448684 -0.522285 1.724517 10 8 0 -3.865384 0.381833 -0.508915 11 8 0 -0.186126 0.291110 -0.835239 12 8 0 -0.457086 2.941111 0.080638 13 15 0 2.722773 -0.105962 0.023278 14 8 0 3.951169 -0.912734 0.033220 15 8 0 2.615907 0.836855 1.237558 16 8 0 2.590421 0.753454 -1.244111 17 1 0 0.076127 -0.022366 1.210672 18 1 0 -0.603532 -2.353237 1.207847 19 1 0 -2.990104 -1.999335 0.396110 20 1 0 -2.532284 -0.741361 -1.601154 21 1 0 -1.570352 1.421617 -1.734343 22 1 0 -2.489945 2.535802 0.249592 23 1 0 -1.443784 1.596825 1.317846 24 1 0 -1.351786 -3.259124 -0.761052 25 1 0 -2.211433 -1.168755 2.412583 26 1 0 -4.001748 0.968941 -1.273444 27 1 0 -0.472337 3.561276 0.828903 28 1 0 3.123439 1.626371 1.261685 29 1 0 3.060112 1.562844 -1.318468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8009216 0.3341728 0.2785801 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.9687675783 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) = -1254.80286892 A.U. after 12 cycles Convg = 0.6058D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.066687249 RMS 0.009591918 Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00503 0.00510 0.01228 0.01316 Eigenvalues --- 0.01331 0.01351 0.01365 0.02426 0.02793 Eigenvalues --- 0.03293 0.04285 0.04546 0.04679 0.04835 Eigenvalues --- 0.05110 0.05145 0.05279 0.05465 0.05478 Eigenvalues --- 0.05706 0.05766 0.06093 0.06438 0.06634 Eigenvalues --- 0.06959 0.07093 0.07363 0.09139 0.10075 Eigenvalues --- 0.11004 0.11258 0.13635 0.14526 0.14531 Eigenvalues --- 0.14816 0.15097 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16228 0.16462 0.17425 Eigenvalues --- 0.18221 0.19666 0.21335 0.21939 0.22150 Eigenvalues --- 0.22334 0.25103 0.25691 0.26279 0.26816 Eigenvalues --- 0.27439 0.27956 0.34143 0.34285 0.34396 Eigenvalues --- 0.34402 0.34439 0.34713 0.34954 0.37327 Eigenvalues --- 0.38660 0.41320 0.41344 0.41655 0.41812 Eigenvalues --- 0.51068 0.51104 0.51317 0.51379 0.53550 Eigenvalues --- 0.64131 0.76966 0.80911 0.92172 0.98689 Eigenvalues --- 1.021351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.857 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.67904 -1.67904 Cosine: 0.857 > 0.500 Length: 1.165 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.09290121 RMS(Int)= 0.00437690 Iteration 2 RMS(Cart)= 0.00605931 RMS(Int)= 0.00043936 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00043904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90233 -0.00410 -0.01137 0.00463 -0.00657 2.89577 R2 2.60853 0.01932 0.01813 0.01697 0.03510 2.64363 R3 2.69115 -0.00816 -0.01614 -0.00702 -0.02290 2.66826 R4 2.07584 -0.00001 0.00061 -0.00324 -0.00262 2.07322 R5 2.92611 -0.00150 -0.00897 0.00978 0.00068 2.92679 R6 2.69288 -0.00338 -0.00247 -0.00925 -0.01172 2.68117 R7 2.07896 0.00231 0.00412 0.00131 0.00543 2.08439 R8 2.89939 -0.00475 -0.01505 0.01269 -0.00263 2.89676 R9 2.70321 -0.00101 0.00095 -0.00642 -0.00547 2.69774 R10 2.07715 0.00214 0.00384 0.00133 0.00516 2.08231 R11 2.92539 -0.00032 -0.00527 0.01052 0.00509 2.93049 R12 2.69713 -0.00115 0.00032 -0.00590 -0.00558 2.69155 R13 2.07383 0.00082 0.00205 -0.00023 0.00182 2.07564 R14 2.90702 -0.00458 -0.00829 -0.00367 -0.01196 2.89506 R15 2.69959 -0.00115 -0.00402 0.00623 0.00236 2.70195 R16 2.07123 0.00075 0.00150 0.00002 0.00152 2.07275 R17 2.70127 0.00069 0.00171 -0.00271 -0.00100 2.70027 R18 2.07170 0.00195 0.00311 0.00128 0.00438 2.07608 R19 2.06756 0.00039 0.00234 -0.00463 -0.00230 2.06526 R20 2.91184 0.04910 0.03499 0.02590 0.06089 2.97273 R21 1.83970 -0.00311 -0.00413 -0.00101 -0.00514 1.83456 R22 1.83959 -0.00246 -0.00335 -0.00049 -0.00385 1.83575 R23 1.83974 -0.00307 -0.00413 -0.00086 -0.00499 1.83475 R24 1.83677 -0.00321 -0.00408 -0.00097 -0.00505 1.83172 R25 2.77728 0.01073 0.00839 -0.00088 0.00750 2.78478 R26 2.91214 0.06669 0.04408 0.03353 0.07760 2.98975 R27 2.90452 0.06209 0.04148 0.02975 0.07123 2.97575 R28 1.77424 0.02864 0.01916 0.01447 0.03363 1.80787 R29 1.77398 0.02842 0.01911 0.01428 0.03338 1.80736 A1 1.95994 -0.00847 -0.03158 -0.01925 -0.05076 1.90917 A2 1.91945 0.00374 0.01292 0.00823 0.02089 1.94034 A3 1.86613 0.00184 0.01520 0.00531 0.02035 1.88648 A4 1.89160 0.00130 -0.00467 0.01543 0.01103 1.90264 A5 1.89076 0.00309 0.01265 -0.01194 0.00100 1.89176 A6 1.93623 -0.00160 -0.00442 0.00157 -0.00352 1.93272 A7 1.89602 -0.00075 -0.01508 0.01809 0.00281 1.89883 A8 1.91052 -0.00292 -0.00767 -0.00238 -0.01002 1.90050 A9 1.90892 0.00037 -0.00938 -0.00799 -0.01735 1.89157 A10 1.93887 0.00266 0.00411 0.00142 0.00529 1.94416 A11 1.90692 -0.00127 -0.00211 0.00219 -0.00018 1.90674 A12 1.90240 0.00187 0.03031 -0.01143 0.01875 1.92114 A13 1.92615 -0.00224 -0.02026 0.01488 -0.00643 1.91972 A14 1.93696 0.00111 0.00136 0.00363 0.00510 1.94205 A15 1.90378 0.00002 -0.00209 -0.00034 -0.00265 1.90113 A16 1.90566 -0.00028 -0.00274 0.01975 0.01722 1.92288 A17 1.90120 0.00037 -0.00591 -0.01227 -0.01815 1.88304 A18 1.88939 0.00107 0.03124 -0.02686 0.00433 1.89372 A19 1.95541 0.00159 -0.00992 0.03746 0.02681 1.98222 A20 1.92226 -0.00461 -0.01887 -0.00278 -0.02161 1.90065 A21 1.85754 -0.00079 -0.00913 -0.01559 -0.02441 1.83313 A22 1.96100 0.00238 0.00821 0.00814 0.01638 1.97738 A23 1.87041 -0.00153 -0.00322 -0.01868 -0.02186 1.84855 A24 1.89244 0.00298 0.03500 -0.01208 0.02256 1.91500 A25 2.01645 -0.00300 -0.01848 0.02228 0.00346 2.01991 A26 1.90068 -0.00056 -0.00270 0.00804 0.00483 1.90550 A27 1.88768 0.00136 0.00764 -0.01359 -0.00585 1.88183 A28 1.96497 0.00353 0.01007 0.01828 0.02810 1.99307 A29 1.86527 0.00024 0.01053 -0.03032 -0.01968 1.84558 A30 1.81607 -0.00147 -0.00533 -0.01077 -0.01585 1.80022 A31 1.89461 -0.00566 -0.01090 -0.00598 -0.01690 1.87771 A32 1.90716 -0.00237 -0.01825 -0.00615 -0.02450 1.88266 A33 1.94436 -0.00021 -0.00433 0.00610 0.00182 1.94618 A34 1.92264 0.00399 0.01089 0.00702 0.01734 1.93998 A35 1.92025 0.00450 0.02709 -0.00101 0.02600 1.94625 A36 1.87492 -0.00011 -0.00378 0.00021 -0.00416 1.87077 A37 2.22769 0.00155 -0.00838 -0.00258 -0.01096 2.21673 A38 1.86043 0.00290 0.01135 0.00256 0.01392 1.87435 A39 1.86722 0.00221 0.00760 0.00351 0.01111 1.87834 A40 1.85042 0.00326 0.01128 0.00646 0.01773 1.86815 A41 2.02381 -0.00343 -0.01865 0.00688 -0.01197 2.01184 A42 1.84955 0.00180 0.00608 0.00620 0.01229 1.86183 A43 1.95611 0.00172 0.01213 0.00102 0.01400 1.97011 A44 1.82729 -0.01253 -0.04517 -0.00511 -0.05164 1.77565 A45 1.85883 -0.00634 -0.03118 0.00325 -0.02958 1.82925 A46 1.96978 0.00774 0.03332 0.00393 0.03697 2.00675 A47 1.96546 0.00696 0.03407 -0.00002 0.03366 1.99912 A48 1.87725 0.00039 -0.00987 -0.00359 -0.01618 1.86107 A49 2.09120 -0.00301 -0.02526 -0.01902 -0.04427 2.04693 A50 2.09940 -0.00215 -0.02222 -0.01928 -0.04150 2.05790 D1 -3.11031 -0.00133 -0.00723 0.00194 -0.00520 -3.11551 D2 -0.99042 -0.00033 -0.01656 0.01344 -0.00312 -0.99354 D3 1.09281 0.00043 0.01017 -0.00675 0.00339 1.09620 D4 -1.00237 -0.00274 -0.02534 0.01441 -0.01102 -1.01339 D5 1.11753 -0.00173 -0.03467 0.02592 -0.00894 1.10859 D6 -3.08244 -0.00098 -0.00794 0.00572 -0.00243 -3.08486 D7 1.10133 -0.00144 -0.01466 0.02416 0.00992 1.11124 D8 -3.06196 -0.00043 -0.02399 0.03567 0.01200 -3.04997 D9 -0.97874 0.00032 0.00274 0.01548 0.01851 -0.96024 D10 -3.10680 0.00030 -0.01112 0.01999 0.00892 -3.09788 D11 1.05247 0.00016 -0.00332 0.01142 0.00785 1.06031 D12 -1.04981 -0.00047 -0.00266 0.00752 0.00505 -1.04476 D13 1.09302 0.00184 -0.00259 0.00764 0.00522 1.09824 D14 -3.04158 -0.00544 -0.03655 -0.00094 -0.03738 -3.07896 D15 -0.96783 -0.00179 -0.02659 -0.00505 -0.03139 -0.99922 D16 0.93954 -0.00155 0.04025 -0.07245 -0.03232 0.90721 D17 -1.17546 -0.00043 0.05670 -0.10978 -0.05314 -1.22860 D18 3.02760 -0.00245 0.01888 -0.07867 -0.05993 2.96767 D19 -1.16290 0.00090 0.05706 -0.08206 -0.02501 -1.18791 D20 3.00529 0.00202 0.07351 -0.11940 -0.04583 2.95946 D21 0.92517 0.00000 0.03569 -0.08829 -0.05261 0.87255 D22 3.02086 -0.00228 0.01845 -0.07017 -0.05172 2.96914 D23 0.90586 -0.00116 0.03490 -0.10750 -0.07254 0.83332 D24 -1.17426 -0.00318 -0.00292 -0.07639 -0.07932 -1.25359 D25 -3.13306 -0.00019 -0.00462 -0.04182 -0.04641 3.10372 D26 -1.03922 -0.00134 -0.02585 -0.01997 -0.04611 -1.08533 D27 1.06289 -0.00003 -0.00692 -0.02379 -0.03045 1.03244 D28 -0.91048 0.00004 -0.05534 0.09578 0.04056 -0.86992 D29 -3.10677 -0.00075 -0.04377 0.05934 0.01574 -3.09104 D30 1.12856 -0.00143 -0.07033 0.08393 0.01340 1.14196 D31 1.22303 -0.00021 -0.06887 0.12291 0.05416 1.27719 D32 -0.97326 -0.00099 -0.05731 0.08647 0.02934 -0.94392 D33 -3.02111 -0.00167 -0.08387 0.11106 0.02700 -2.99411 D34 -3.00011 0.00114 -0.03625 0.09482 0.05858 -2.94153 D35 1.08679 0.00035 -0.02468 0.05838 0.03376 1.12054 D36 -0.96107 -0.00033 -0.05124 0.08297 0.03142 -0.92965 D37 -0.96147 -0.00182 -0.02875 -0.02141 -0.05052 -1.01200 D38 -3.08848 0.00045 -0.00229 -0.05558 -0.05751 3.13720 D39 1.12727 -0.00045 -0.01139 -0.03657 -0.04796 1.07931 D40 -1.32577 -0.00022 0.04562 -0.12240 -0.07700 -1.40278 D41 0.90542 0.00172 0.04202 -0.07244 -0.03074 0.87468 D42 2.86860 0.00042 0.03834 -0.08791 -0.04979 2.81881 D43 0.84919 -0.00326 0.01901 -0.09060 -0.07146 0.77773 D44 3.08038 -0.00132 0.01541 -0.04065 -0.02519 3.05518 D45 -1.23963 -0.00263 0.01173 -0.05611 -0.04425 -1.28387 D46 2.92613 0.00080 0.06426 -0.11268 -0.04845 2.87768 D47 -1.12587 0.00274 0.06065 -0.06272 -0.00218 -1.12804 D48 0.83732 0.00143 0.05697 -0.07819 -0.02123 0.81608 D49 -3.09282 0.00138 0.01585 0.05121 0.06696 -3.02587 D50 0.99724 0.00106 0.03744 -0.00194 0.03621 1.03345 D51 -1.06675 -0.00040 0.01497 0.02408 0.03843 -1.02832 D52 3.14094 0.00083 0.08175 0.09747 0.17907 -2.96317 D53 -1.04501 0.00087 0.07727 0.09877 0.17612 -0.86889 D54 1.02392 -0.00089 0.05791 0.09884 0.15682 1.18074 D55 0.94218 0.00105 0.09245 0.05070 0.14299 1.08517 D56 3.03941 0.00109 0.08798 0.05200 0.14003 -3.10374 D57 -1.17484 -0.00068 0.06861 0.05207 0.12073 -1.05411 D58 -1.04119 0.00085 0.08769 0.07203 0.15960 -0.88160 D59 1.05604 0.00090 0.08321 0.07333 0.15664 1.21268 D60 3.12497 -0.00087 0.06385 0.07340 0.13734 -3.02087 D61 -1.01857 0.00055 -0.00002 0.02612 0.02615 -0.99242 D62 1.24135 -0.00115 -0.01903 0.07691 0.05811 1.29947 D63 -3.02859 -0.00004 -0.00492 0.04349 0.03856 -2.99003 D64 -3.04171 -0.00134 -0.01966 -0.01923 -0.03898 -3.08069 D65 1.15390 0.00264 0.00280 -0.01224 -0.00895 1.14495 D66 -0.90994 -0.00242 -0.01495 -0.01617 -0.03152 -0.94146 D67 3.00276 -0.00345 -0.01878 -0.03004 -0.04880 2.95396 D68 0.86179 -0.00574 -0.03744 -0.03211 -0.06795 0.79385 D69 -1.12378 0.00197 0.01028 -0.02720 -0.01854 -1.14232 D70 -2.81198 0.00254 0.01710 -0.01524 0.00045 -2.81154 D71 1.33914 0.00429 0.01202 -0.01537 -0.00262 1.33652 D72 -0.83945 -0.01016 -0.04550 -0.01539 -0.06021 -0.89966 D73 2.73590 -0.00547 -0.02581 0.01107 -0.01387 2.72204 D74 -1.39645 -0.00333 -0.01026 0.01459 0.00386 -1.39259 D75 0.78473 0.01155 0.04672 0.01699 0.06331 0.84805 Item Value Threshold Converged? Maximum Force 0.066687 0.002500 NO RMS Force 0.009592 0.001667 NO Maximum Displacement 0.587328 0.010000 NO RMS Displacement 0.092676 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532373 0.000000 3 C 2.505237 1.548791 0.000000 4 C 2.862260 2.524260 1.532897 0.000000 5 C 2.400350 2.943908 2.579900 1.550747 0.000000 6 C 3.115219 3.874356 3.351543 2.610514 1.531999 7 O 1.398949 2.393421 3.740096 4.155284 3.602179 8 O 2.401879 1.418812 2.452514 3.018018 3.536771 9 O 3.022371 2.457848 1.427583 2.428393 3.116318 10 O 4.163894 3.771074 2.406821 1.424307 2.486052 11 O 1.411981 2.429990 2.880875 2.430200 1.429808 12 O 3.734531 4.847213 4.625460 3.808671 2.389889 13 P 2.661032 3.929881 5.157552 5.358290 4.432792 14 O 3.873036 4.875264 6.270581 6.631887 5.836005 15 O 2.951659 4.345203 5.292615 5.530515 4.481235 16 O 3.176733 4.515524 5.532166 5.290578 4.129774 17 H 1.097100 2.143759 2.739934 3.219370 2.664798 18 H 2.151899 1.103013 2.177554 3.471556 3.914678 19 H 3.453838 2.172576 1.101912 2.145173 3.499885 20 H 3.230165 2.732994 2.104637 1.098383 2.131981 21 H 3.267286 3.825885 3.477694 2.156162 1.096850 22 H 4.045456 4.535618 3.661377 2.760844 2.141690 23 H 2.892334 3.621112 3.169661 2.948938 2.183832 24 H 3.241488 1.943945 2.619502 3.372485 4.214541 25 H 3.345247 2.595743 1.954812 3.264297 3.964885 26 H 4.681477 4.458964 3.240804 1.944646 2.632263 27 H 4.402797 5.516077 5.227032 4.527132 3.226534 28 H 3.794059 5.241887 6.104869 6.205171 5.010133 29 H 3.956669 5.371705 6.294917 5.955851 4.653820 6 7 8 9 10 6 C 0.000000 7 O 4.307244 0.000000 8 O 4.801685 2.764506 0.000000 9 O 3.210468 4.285859 3.694575 0.000000 10 O 2.960910 5.513029 4.315428 2.770533 0.000000 11 O 2.487331 2.288620 2.866692 3.579708 3.705507 12 O 1.428921 4.606450 5.647546 4.554085 4.236265 13 P 4.860624 1.573103 4.261402 5.542026 6.663257 14 O 6.321400 2.539460 5.001843 6.686470 7.981671 15 O 4.390603 2.447504 5.104865 5.269644 6.648642 16 O 4.664550 2.494110 4.623442 6.088718 6.551659 17 H 2.803183 2.032013 3.334316 2.694849 4.292267 18 H 4.612090 2.659230 2.074593 2.626327 4.566882 19 H 4.344297 4.545145 2.633558 2.061701 2.669683 20 H 3.488627 4.309512 2.664593 3.327070 2.071457 21 H 2.112349 4.276544 4.115304 4.134494 2.833664 22 H 1.098614 5.316589 5.432107 3.407057 2.544772 23 H 1.092888 4.080373 4.788051 2.647776 3.345547 24 H 5.457085 3.638705 0.970805 3.861901 4.484198 25 H 4.068687 4.416808 3.844845 0.971435 3.659143 26 H 3.121780 5.980179 4.840795 3.689804 0.970908 27 H 1.943252 5.252805 6.442995 4.909530 4.783499 28 H 4.749606 3.324374 5.979808 6.026360 7.256354 29 H 4.969895 3.354548 5.553063 6.745986 7.130923 11 12 13 14 15 11 O 0.000000 12 O 2.898077 0.000000 13 P 3.097463 4.698636 0.000000 14 O 4.455488 6.155360 1.473643 0.000000 15 O 3.462778 4.131533 1.582106 2.577537 0.000000 16 O 2.867268 4.202377 1.574698 2.564949 2.531571 17 H 2.072266 3.447416 2.931772 4.170821 2.611367 18 H 3.360667 5.589381 4.155823 4.884505 4.457577 19 H 3.827180 5.650106 6.045659 7.046371 6.296800 20 H 2.665899 4.491648 5.547262 6.720675 6.005591 21 H 1.990160 2.500920 4.929448 6.315539 5.110730 22 H 3.398112 2.093257 5.950721 7.408511 5.466385 23 H 2.787166 2.093207 4.678705 6.080511 3.986037 24 H 3.749348 6.428628 5.161767 5.804697 5.968548 25 H 4.193964 5.345785 5.711876 6.704135 5.433577 26 H 3.945813 4.183429 7.014340 8.368030 7.045211 27 H 3.757584 0.969302 5.236301 6.656841 4.401871 28 H 4.081070 4.214854 2.192210 2.994131 0.956681 29 H 3.546037 4.241339 2.191867 3.008307 2.728361 16 17 18 19 20 16 O 0.000000 17 H 3.630882 0.000000 18 H 5.065009 2.421444 0.000000 19 H 6.437096 3.772358 2.577959 0.000000 20 H 5.342580 3.874875 3.757909 2.354497 0.000000 21 H 4.275193 3.656151 4.864930 4.251280 2.341043 22 H 5.711084 3.741349 5.273353 4.495897 3.671092 23 H 4.831998 2.234559 4.128168 4.203286 3.942548 24 H 5.586592 4.056796 2.303332 2.385106 2.949464 25 H 6.476830 2.968847 2.344369 2.307899 4.035933 26 H 6.685363 4.880732 5.353184 3.509241 2.294291 27 H 4.860517 3.908361 6.148156 6.256420 5.313014 28 H 2.740660 3.418986 5.399449 7.140533 6.697628 29 H 0.956416 4.246093 5.912758 7.245964 6.066715 21 22 23 24 25 21 H 0.000000 22 H 2.475614 0.000000 23 H 3.042013 1.763782 0.000000 24 H 4.790398 5.964716 5.403945 0.000000 25 H 5.009553 4.330672 3.369449 3.887769 0.000000 26 H 2.587983 2.574638 3.768148 5.067691 4.603353 27 H 3.411970 2.355983 2.286360 7.200973 5.655589 28 H 5.523003 5.800895 4.415321 6.867783 6.242022 29 H 4.700446 5.996523 5.174155 6.520226 7.169394 26 27 28 29 26 H 0.000000 27 H 4.763291 0.000000 28 H 7.575490 4.358055 0.000000 29 H 7.196558 4.788684 2.592674 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 6 0 0.159229 -0.545551 0.237601 2 6 0 -0.777277 -1.758417 0.246513 3 6 0 -2.235631 -1.261640 0.405159 4 6 0 -2.540062 -0.186370 -0.644074 5 6 0 -1.474182 0.938253 -0.706845 6 6 0 -1.592536 2.027369 0.364062 7 8 0 1.477755 -0.978218 0.060555 8 8 0 -0.605191 -2.480548 -0.962594 9 8 0 -2.468377 -0.749188 1.717110 10 8 0 -3.861806 0.301320 -0.434783 11 8 0 -0.174889 0.349134 -0.802396 12 8 0 -0.696921 3.082248 0.007802 13 15 0 2.773004 -0.085646 0.043282 14 8 0 4.015077 -0.877457 0.087002 15 8 0 2.534235 0.852276 1.294822 16 8 0 2.619988 0.820992 -1.235103 17 1 0 0.085405 -0.051025 1.214137 18 1 0 -0.514107 -2.394689 1.108219 19 1 0 -2.921743 -2.106507 0.232943 20 1 0 -2.485679 -0.707093 -1.609649 21 1 0 -1.585885 1.453313 -1.668777 22 1 0 -2.633670 2.377910 0.374733 23 1 0 -1.373621 1.635128 1.360369 24 1 0 -1.181284 -3.260735 -0.919138 25 1 0 -2.268831 -1.458896 2.349710 26 1 0 -4.064627 0.899027 -1.172531 27 1 0 -0.740703 3.737083 0.721118 28 1 0 3.041566 1.662156 1.338987 29 1 0 3.091906 1.652676 -1.253181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7750017 0.3307377 0.2730383 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.4244092919 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) = -1254.81806967 A.U. after 12 cycles Convg = 0.7430D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032548668 RMS 0.004357190 Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00501 0.00536 0.01221 0.01306 Eigenvalues --- 0.01328 0.01347 0.01364 0.02425 0.02900 Eigenvalues --- 0.03381 0.04229 0.04482 0.04710 0.04858 Eigenvalues --- 0.05002 0.05211 0.05355 0.05453 0.05477 Eigenvalues --- 0.05629 0.05932 0.06056 0.06442 0.06607 Eigenvalues --- 0.06908 0.07076 0.07393 0.09152 0.10342 Eigenvalues --- 0.11041 0.11101 0.13566 0.14286 0.14444 Eigenvalues --- 0.15052 0.15128 0.15978 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16531 0.16700 0.17882 Eigenvalues --- 0.18879 0.19769 0.21356 0.21817 0.22009 Eigenvalues --- 0.22336 0.24969 0.25734 0.26367 0.26821 Eigenvalues --- 0.27437 0.27860 0.34152 0.34281 0.34397 Eigenvalues --- 0.34411 0.34442 0.34725 0.34990 0.37085 Eigenvalues --- 0.38702 0.41226 0.41362 0.41615 0.41774 Eigenvalues --- 0.50963 0.51111 0.51257 0.51368 0.51877 Eigenvalues --- 0.61732 0.76967 0.80985 0.92049 0.98697 Eigenvalues --- 1.026091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.54690 -0.54690 Cosine: 0.947 > 0.500 Length: 1.056 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.12770059 RMS(Int)= 0.00464970 Iteration 2 RMS(Cart)= 0.00738429 RMS(Int)= 0.00081654 Iteration 3 RMS(Cart)= 0.00002539 RMS(Int)= 0.00081633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081633 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89577 -0.00188 -0.00306 0.00540 0.00328 2.89904 R2 2.64363 0.00875 0.01636 0.01665 0.03301 2.67664 R3 2.66826 -0.00390 -0.01067 -0.00153 -0.01107 2.65718 R4 2.07322 0.00049 -0.00122 -0.00002 -0.00124 2.07198 R5 2.92679 -0.00176 0.00032 -0.00391 -0.00397 2.92282 R6 2.68117 -0.00108 -0.00546 -0.00543 -0.01089 2.67028 R7 2.08439 0.00044 0.00253 -0.00018 0.00235 2.08674 R8 2.89676 -0.00337 -0.00123 -0.01460 -0.01695 2.87980 R9 2.69774 -0.00166 -0.00255 -0.00781 -0.01036 2.68738 R10 2.08231 0.00067 0.00241 0.00093 0.00334 2.08565 R11 2.93049 -0.00175 0.00237 -0.00831 -0.00683 2.92366 R12 2.69155 -0.00150 -0.00260 -0.00690 -0.00951 2.68204 R13 2.07564 0.00063 0.00085 0.00145 0.00229 2.07794 R14 2.89506 -0.00246 -0.00558 -0.00689 -0.01247 2.88259 R15 2.70195 -0.00045 0.00110 0.00539 0.00695 2.70890 R16 2.07275 0.00032 0.00071 0.00040 0.00111 2.07386 R17 2.70027 -0.00147 -0.00047 -0.00689 -0.00736 2.69291 R18 2.07608 0.00030 0.00204 -0.00042 0.00162 2.07770 R19 2.06526 0.00289 -0.00107 0.00790 0.00683 2.07209 R20 2.97273 0.02042 0.02839 0.02460 0.05299 3.02572 R21 1.83456 -0.00088 -0.00240 -0.00054 -0.00294 1.83162 R22 1.83575 -0.00121 -0.00179 -0.00158 -0.00338 1.83237 R23 1.83475 -0.00050 -0.00233 0.00049 -0.00183 1.83292 R24 1.83172 -0.00042 -0.00236 0.00080 -0.00156 1.83016 R25 2.78478 0.00081 0.00350 -0.00354 -0.00004 2.78474 R26 2.98975 0.03255 0.03618 0.03802 0.07420 3.06395 R27 2.97575 0.02907 0.03321 0.03289 0.06610 3.04184 R28 1.80787 0.01074 0.01568 0.01130 0.02697 1.83484 R29 1.80736 0.01057 0.01556 0.01104 0.02660 1.83397 A1 1.90917 -0.00201 -0.02367 -0.00708 -0.03036 1.87881 A2 1.94034 0.00242 0.00974 0.01620 0.02480 1.96514 A3 1.88648 -0.00057 0.00949 -0.00687 0.00255 1.88904 A4 1.90264 -0.00062 0.00514 0.00150 0.00748 1.91012 A5 1.89176 0.00154 0.00047 -0.00114 -0.00086 1.89090 A6 1.93272 -0.00079 -0.00164 -0.00314 -0.00491 1.92780 A7 1.89883 -0.00158 0.00131 -0.01583 -0.01637 1.88246 A8 1.90050 0.00022 -0.00467 -0.00015 -0.00451 1.89599 A9 1.89157 -0.00057 -0.00809 -0.00616 -0.01341 1.87816 A10 1.94416 0.00080 0.00247 0.00132 0.00407 1.94824 A11 1.90674 0.00010 -0.00008 0.00524 0.00542 1.91216 A12 1.92114 0.00097 0.00874 0.01496 0.02322 1.94437 A13 1.91972 0.00110 -0.00300 -0.03665 -0.04378 1.87593 A14 1.94205 0.00010 0.00238 -0.00709 -0.00521 1.93684 A15 1.90113 -0.00068 -0.00124 0.01841 0.01813 1.91926 A16 1.92288 -0.00286 0.00803 -0.02671 -0.01849 1.90439 A17 1.88304 -0.00044 -0.00846 0.01101 0.00413 1.88718 A18 1.89372 0.00280 0.00202 0.04336 0.04469 1.93841 A19 1.98222 -0.00172 0.01250 -0.04761 -0.03972 1.94250 A20 1.90065 -0.00099 -0.01008 0.00457 -0.00369 1.89696 A21 1.83313 0.00073 -0.01138 0.01133 0.00082 1.83395 A22 1.97738 0.00096 0.00764 0.00700 0.01612 1.99349 A23 1.84855 0.00047 -0.01019 0.01515 0.00527 1.85382 A24 1.91500 0.00067 0.01052 0.01202 0.02151 1.93651 A25 2.01991 -0.00359 0.00161 -0.01677 -0.01506 2.00485 A26 1.90550 0.00192 0.00225 -0.01943 -0.01965 1.88585 A27 1.88183 0.00059 -0.00273 0.01748 0.01560 1.89744 A28 1.99307 0.00009 0.01310 -0.01537 -0.00199 1.99108 A29 1.84558 0.00207 -0.00918 0.02089 0.01129 1.85688 A30 1.80022 -0.00071 -0.00739 0.02256 0.01595 1.81617 A31 1.87771 -0.00099 -0.00788 0.00165 -0.00622 1.87149 A32 1.88266 -0.00078 -0.01142 -0.00061 -0.01203 1.87064 A33 1.94618 -0.00032 0.00085 -0.00040 0.00047 1.94665 A34 1.93998 0.00124 0.00808 0.00887 0.01674 1.95672 A35 1.94625 0.00078 0.01212 -0.00904 0.00303 1.94928 A36 1.87077 0.00004 -0.00194 -0.00009 -0.00223 1.86853 A37 2.21673 -0.00144 -0.00511 -0.01523 -0.02034 2.19639 A38 1.87435 0.00099 0.00649 0.00259 0.00908 1.88343 A39 1.87834 0.00004 0.00518 -0.00317 0.00201 1.88035 A40 1.86815 0.00097 0.00827 0.00363 0.01190 1.88005 A41 2.01184 -0.00281 -0.00558 -0.00404 -0.01152 2.00032 A42 1.86183 0.00109 0.00573 0.00825 0.01398 1.87581 A43 1.97011 0.00004 0.00653 -0.00106 0.00577 1.97588 A44 1.77565 -0.00273 -0.02408 0.00487 -0.01972 1.75593 A45 1.82925 -0.00287 -0.01379 -0.00493 -0.01932 1.80993 A46 2.00675 0.00196 0.01723 0.00198 0.01912 2.02587 A47 1.99912 0.00230 0.01569 0.00107 0.01664 2.01576 A48 1.86107 0.00038 -0.00754 -0.00216 -0.01063 1.85044 A49 2.04693 -0.00200 -0.02064 -0.02510 -0.04574 2.00119 A50 2.05790 -0.00224 -0.01935 -0.02947 -0.04882 2.00908 D1 -3.11551 -0.00023 -0.00242 0.01120 0.00919 -3.10633 D2 -0.99354 -0.00009 -0.00145 0.00304 0.00162 -0.99192 D3 1.09620 0.00087 0.00158 0.01738 0.01913 1.11533 D4 -1.01339 -0.00078 -0.00514 0.01873 0.01387 -0.99951 D5 1.10859 -0.00064 -0.00417 0.01057 0.00631 1.11490 D6 -3.08486 0.00032 -0.00113 0.02490 0.02382 -3.06104 D7 1.11124 -0.00063 0.00462 0.02042 0.02529 1.13654 D8 -3.04997 -0.00049 0.00559 0.01226 0.01773 -3.03224 D9 -0.96024 0.00047 0.00863 0.02659 0.03524 -0.92499 D10 -3.09788 0.00076 0.00416 0.01679 0.02044 -3.07744 D11 1.06031 -0.00058 0.00366 0.00035 0.00438 1.06469 D12 -1.04476 -0.00017 0.00235 0.00394 0.00643 -1.03833 D13 1.09824 -0.00038 0.00243 -0.05928 -0.05705 1.04120 D14 -3.07896 -0.00176 -0.01743 -0.05689 -0.07426 3.12996 D15 -0.99922 -0.00074 -0.01463 -0.05926 -0.07364 -1.07286 D16 0.90721 0.00016 -0.01507 0.09269 0.07696 0.98418 D17 -1.22860 0.00296 -0.02477 0.15674 0.13173 -1.09687 D18 2.96767 -0.00013 -0.02794 0.09565 0.06697 3.03464 D19 -1.18791 0.00042 -0.01166 0.10234 0.09057 -1.09733 D20 2.95946 0.00322 -0.02137 0.16639 0.14534 3.10481 D21 0.87255 0.00013 -0.02453 0.10530 0.08058 0.95313 D22 2.96914 -0.00138 -0.02411 0.07912 0.05459 3.02373 D23 0.83332 0.00142 -0.03382 0.14317 0.10937 0.94269 D24 -1.25359 -0.00167 -0.03698 0.08208 0.04460 -1.20899 D25 3.10372 0.00005 -0.02164 -0.03230 -0.05305 3.05067 D26 -1.08533 -0.00128 -0.02150 -0.05122 -0.07371 -1.15904 D27 1.03244 0.00004 -0.01420 -0.03354 -0.04763 0.98481 D28 -0.86992 -0.00067 0.01891 -0.17746 -0.15755 -1.02747 D29 -3.09104 0.00016 0.00734 -0.15419 -0.14655 3.04560 D30 1.14196 -0.00052 0.00625 -0.17629 -0.17021 0.97174 D31 1.27719 -0.00172 0.02525 -0.22908 -0.20297 1.07422 D32 -0.94392 -0.00089 0.01368 -0.20581 -0.19197 -1.13589 D33 -2.99411 -0.00157 0.01259 -0.22792 -0.21563 3.07344 D34 -2.94153 -0.00022 0.02731 -0.18538 -0.15718 -3.09871 D35 1.12054 0.00061 0.01574 -0.16210 -0.14618 0.97436 D36 -0.92965 -0.00007 0.01465 -0.18421 -0.16984 -1.09949 D37 -1.01200 -0.00076 -0.02355 -0.06542 -0.09078 -1.10278 D38 3.13720 -0.00025 -0.02681 0.00447 -0.02068 3.11652 D39 1.07931 0.00026 -0.02236 -0.01925 -0.04146 1.03785 D40 -1.40278 0.00217 -0.03590 0.20154 0.16500 -1.23778 D41 0.87468 0.00096 -0.01433 0.14722 0.13228 1.00697 D42 2.81881 0.00135 -0.02321 0.17284 0.14894 2.96775 D43 0.77773 0.00019 -0.03331 0.17413 0.14057 0.91830 D44 3.05518 -0.00102 -0.01175 0.11980 0.10786 -3.12014 D45 -1.28387 -0.00063 -0.02063 0.14542 0.12451 -1.15936 D46 2.87768 0.00189 -0.02259 0.20312 0.18090 3.05858 D47 -1.12804 0.00068 -0.00102 0.14880 0.14818 -0.97986 D48 0.81608 0.00107 -0.00990 0.17442 0.16484 0.98092 D49 -3.02587 -0.00042 0.03122 0.02563 0.05519 -2.97068 D50 1.03345 0.00193 0.01688 0.07987 0.09863 1.13208 D51 -1.02832 0.00027 0.01792 0.04812 0.06583 -0.96249 D52 -2.96317 -0.00030 0.08348 -0.03762 0.04504 -2.91813 D53 -0.86889 0.00020 0.08210 -0.02651 0.05486 -0.81404 D54 1.18074 -0.00041 0.07311 -0.02722 0.04513 1.22588 D55 1.08517 0.00022 0.06666 0.02145 0.08882 1.17399 D56 -3.10374 0.00071 0.06528 0.03256 0.09863 -3.00511 D57 -1.05411 0.00011 0.05629 0.03185 0.08891 -0.96519 D58 -0.88160 -0.00023 0.07440 -0.01072 0.06363 -0.81796 D59 1.21268 0.00027 0.07303 0.00038 0.07345 1.28613 D60 -3.02087 -0.00033 0.06403 -0.00033 0.06373 -2.95714 D61 -0.99242 0.00036 0.01219 -0.02454 -0.01141 -1.00383 D62 1.29947 -0.00283 0.02709 -0.07863 -0.05077 1.24870 D63 -2.99003 -0.00075 0.01798 -0.04737 -0.02855 -3.01858 D64 -3.08069 -0.00039 -0.01817 -0.02336 -0.04159 -3.12227 D65 1.14495 0.00045 -0.00417 -0.02862 -0.03259 1.11236 D66 -0.94146 -0.00096 -0.01469 -0.02843 -0.04328 -0.98473 D67 2.95396 -0.00192 -0.02275 -0.04096 -0.06370 2.89026 D68 0.79385 -0.00254 -0.03168 -0.04593 -0.07706 0.71679 D69 -1.14232 -0.00104 -0.00864 -0.04376 -0.05297 -1.19529 D70 -2.81154 -0.00022 0.00021 -0.02952 -0.02984 -2.84137 D71 1.33652 0.00054 -0.00122 -0.03261 -0.03358 1.30294 D72 -0.89966 -0.00431 -0.02807 -0.03371 -0.06150 -0.96117 D73 2.72204 0.00008 -0.00647 0.03225 0.02614 2.74818 D74 -1.39259 -0.00052 0.00180 0.02796 0.02961 -1.36298 D75 0.84805 0.00410 0.02952 0.02961 0.05891 0.90696 Item Value Threshold Converged? Maximum Force 0.032549 0.002500 NO RMS Force 0.004357 0.001667 NO Maximum Displacement 0.486486 0.010000 NO RMS Displacement 0.128988 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534107 0.000000 3 C 2.490163 1.546688 0.000000 4 C 2.832042 2.476048 1.523927 0.000000 5 C 2.389739 2.925839 2.535473 1.547135 0.000000 6 C 3.069823 3.776709 3.188398 2.589492 1.525400 7 O 1.416418 2.382700 3.728766 4.112434 3.617600 8 O 2.394865 1.413051 2.449466 2.911029 3.509155 9 O 2.916657 2.447277 1.422101 2.400829 2.923697 10 O 4.169363 3.728580 2.392223 1.419277 2.491890 11 O 1.406121 2.447083 2.877721 2.413084 1.433487 12 O 3.749296 4.814391 4.501237 3.781412 2.375962 13 P 2.688109 3.944126 5.167707 5.353485 4.479357 14 O 3.902939 4.892619 6.281309 6.623653 5.887816 15 O 2.923449 4.323874 5.243979 5.488762 4.441500 16 O 3.217657 4.540174 5.556743 5.290021 4.202195 17 H 1.096444 2.146694 2.736982 3.251251 2.677534 18 H 2.144279 1.104257 2.180636 3.440373 3.890185 19 H 3.457094 2.185432 1.103677 2.141739 3.478561 20 H 3.089544 2.590589 2.098392 1.099596 2.133757 21 H 3.270024 3.843092 3.466919 2.165082 1.097438 22 H 3.968887 4.375905 3.418315 2.702413 2.127541 23 H 2.802440 3.478035 2.990487 2.948095 2.181069 24 H 3.237263 1.943873 2.657110 3.310577 4.215229 25 H 3.274103 2.625477 1.950057 3.240059 3.802852 26 H 4.692939 4.405386 3.227752 1.947578 2.693591 27 H 4.424715 5.475587 5.085977 4.505858 3.219650 28 H 3.791920 5.244182 6.088066 6.202131 5.007815 29 H 4.004214 5.408981 6.337131 5.992923 4.756001 6 7 8 9 10 6 C 0.000000 7 O 4.325432 0.000000 8 O 4.718231 2.733013 0.000000 9 O 2.836141 4.215352 3.689606 0.000000 10 O 3.015470 5.501431 4.168699 2.840001 0.000000 11 O 2.483166 2.304184 2.885702 3.431060 3.699126 12 O 1.425027 4.716826 5.643663 4.191980 4.236810 13 P 4.945701 1.601141 4.262885 5.460124 6.702845 14 O 6.392742 2.568059 5.027319 6.615643 8.007821 15 O 4.380355 2.479565 5.082361 5.107626 6.680614 16 O 4.830012 2.525002 4.615169 6.006226 6.580805 17 H 2.766504 2.045917 3.327479 2.586212 4.395437 18 H 4.489896 2.637957 2.086859 2.665444 4.555158 19 H 4.174073 4.549790 2.682903 2.090126 2.591436 20 H 3.488719 4.120285 2.440628 3.310282 2.083190 21 H 2.115662 4.306710 4.140407 3.953117 2.799537 22 H 1.099473 5.301964 5.286561 2.963361 2.564569 23 H 1.096501 4.045779 4.658383 2.261517 3.476218 24 H 5.382520 3.587489 0.969252 3.930652 4.364207 25 H 3.696541 4.387078 3.906158 0.969648 3.694708 26 H 3.309329 5.963994 4.657190 3.748234 0.969938 27 H 1.948730 5.379246 6.430656 4.525597 4.805759 28 H 4.809671 3.361051 5.970240 5.891131 7.337444 29 H 5.184953 3.388352 5.561795 6.665632 7.210394 11 12 13 14 15 11 O 0.000000 12 O 2.932801 0.000000 13 P 3.120581 4.883378 0.000000 14 O 4.496921 6.340825 1.473620 0.000000 15 O 3.394627 4.180225 1.621371 2.626922 0.000000 16 O 2.904403 4.485332 1.609675 2.608564 2.580815 17 H 2.063238 3.438772 2.946338 4.167319 2.563862 18 H 3.364149 5.530240 4.151065 4.875181 4.430431 19 H 3.862126 5.523880 6.073866 7.077497 6.257476 20 H 2.579065 4.493522 5.399939 6.568736 5.844792 21 H 2.005884 2.469065 4.977800 6.385482 5.049576 22 H 3.386658 2.102158 6.024690 7.464426 5.456242 23 H 2.747252 2.094703 4.710788 6.082924 3.950279 24 H 3.784543 6.425878 5.141210 5.792311 5.936778 25 H 4.087078 4.985587 5.661180 6.666969 5.288469 26 H 3.955071 4.301252 7.060832 8.396088 7.102636 27 H 3.795735 0.968476 5.451676 6.868494 4.496439 28 H 4.035764 4.327141 2.210266 3.010592 0.970955 29 H 3.595446 4.578745 2.204278 3.018700 2.758527 16 17 18 19 20 16 O 0.000000 17 H 3.683635 0.000000 18 H 5.078904 2.400555 0.000000 19 H 6.487905 3.763854 2.579445 0.000000 20 H 5.203837 3.803893 3.634273 2.419310 0.000000 21 H 4.340600 3.660914 4.871935 4.280928 2.417064 22 H 5.880465 3.682044 5.082661 4.220325 3.684472 23 H 4.950017 2.155605 3.950868 4.003647 3.912862 24 H 5.566637 4.054307 2.308342 2.481246 2.803313 25 H 6.433321 2.854848 2.427243 2.327390 4.024986 26 H 6.718188 5.005758 5.328168 3.436565 2.294814 27 H 5.179933 3.910164 6.077087 6.094481 5.319258 28 H 2.777350 3.412548 5.393408 7.130849 6.573247 29 H 0.970493 4.302889 5.932023 7.313352 5.975832 21 22 23 24 25 21 H 0.000000 22 H 2.501118 0.000000 23 H 3.044143 1.765923 0.000000 24 H 4.849259 5.821243 5.279954 0.000000 25 H 4.861202 3.867966 2.951947 4.016737 0.000000 26 H 2.600998 2.804528 4.006688 4.903089 4.634656 27 H 3.382057 2.365124 2.312822 7.183379 5.249582 28 H 5.485113 5.875667 4.462937 6.850890 6.117313 29 H 4.791096 6.233384 5.340131 6.519165 7.117474 26 27 28 29 26 H 0.000000 27 H 4.917639 0.000000 28 H 7.688418 4.534784 0.000000 29 H 7.293377 5.174579 2.603942 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 6 0 0.171974 -0.502700 0.271397 2 6 0 -0.744763 -1.729362 0.362927 3 6 0 -2.199124 -1.224491 0.511865 4 6 0 -2.490908 -0.312687 -0.673811 5 6 0 -1.505681 0.879220 -0.721894 6 6 0 -1.707207 1.922643 0.372410 7 8 0 1.496663 -0.969351 0.087888 8 8 0 -0.579835 -2.504527 -0.806958 9 8 0 -2.361104 -0.487299 1.717138 10 8 0 -3.858688 0.063859 -0.632132 11 8 0 -0.174208 0.352473 -0.789741 12 8 0 -0.940910 3.068047 0.009724 13 15 0 2.811136 -0.057557 0.021199 14 8 0 4.059781 -0.827646 0.160497 15 8 0 2.495506 1.007921 1.201868 16 8 0 2.645514 0.749591 -1.361601 17 1 0 0.124237 0.033316 1.226696 18 1 0 -0.455795 -2.295783 1.265727 19 1 0 -2.899803 -2.076226 0.470646 20 1 0 -2.278025 -0.923135 -1.563275 21 1 0 -1.633883 1.403725 -1.677315 22 1 0 -2.783595 2.142165 0.417550 23 1 0 -1.416345 1.535472 1.356185 24 1 0 -1.098996 -3.316300 -0.702338 25 1 0 -2.193519 -1.090833 2.457328 26 1 0 -4.067573 0.510227 -1.467538 27 1 0 -1.052254 3.726482 0.711160 28 1 0 3.034062 1.815330 1.173533 29 1 0 3.146946 1.578647 -1.417172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7882989 0.3275253 0.2739195 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1493.6391693930 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) = -1254.82260767 A.U. after 13 cycles Convg = 0.5046D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005835823 RMS 0.001595250 Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.63D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00222 0.00515 0.00892 0.01212 0.01263 Eigenvalues --- 0.01329 0.01352 0.01364 0.02424 0.03009 Eigenvalues --- 0.03427 0.04357 0.04494 0.04682 0.04969 Eigenvalues --- 0.05207 0.05341 0.05380 0.05474 0.05499 Eigenvalues --- 0.05849 0.06016 0.06236 0.06359 0.06474 Eigenvalues --- 0.06757 0.07255 0.07501 0.09096 0.09784 Eigenvalues --- 0.10731 0.10965 0.13517 0.14016 0.14507 Eigenvalues --- 0.14975 0.15088 0.15997 0.15999 0.16000 Eigenvalues --- 0.16005 0.16010 0.16091 0.16806 0.17462 Eigenvalues --- 0.18623 0.19684 0.21598 0.21946 0.22199 Eigenvalues --- 0.22266 0.24727 0.25673 0.26237 0.26907 Eigenvalues --- 0.27455 0.28773 0.34149 0.34293 0.34398 Eigenvalues --- 0.34413 0.34467 0.34724 0.35228 0.37200 Eigenvalues --- 0.38736 0.41255 0.41387 0.41616 0.41829 Eigenvalues --- 0.49160 0.51106 0.51166 0.51364 0.51453 Eigenvalues --- 0.60155 0.76967 0.81078 0.91947 0.98697 Eigenvalues --- 1.026641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.724 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74735 0.25265 Cosine: 0.724 > 0.500 Length: 1.386 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09099267 RMS(Int)= 0.00284734 Iteration 2 RMS(Cart)= 0.00420425 RMS(Int)= 0.00007810 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00007776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007776 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89904 0.00242 -0.00083 -0.00038 -0.00113 2.89791 R2 2.67664 0.00012 -0.00834 0.01586 0.00752 2.68417 R3 2.65718 0.00086 0.00280 -0.01102 -0.00812 2.64906 R4 2.07198 -0.00040 0.00031 -0.00033 -0.00002 2.07196 R5 2.92282 0.00236 0.00100 0.00326 0.00426 2.92707 R6 2.67028 0.00159 0.00275 -0.00071 0.00204 2.67232 R7 2.08674 -0.00037 -0.00059 0.00019 -0.00040 2.08634 R8 2.87980 0.00441 0.00428 0.00715 0.01133 2.89113 R9 2.68738 0.00108 0.00262 -0.00257 0.00005 2.68743 R10 2.08565 -0.00091 -0.00084 -0.00030 -0.00115 2.08450 R11 2.92366 0.00208 0.00172 0.00394 0.00559 2.92925 R12 2.68204 0.00108 0.00240 -0.00220 0.00020 2.68225 R13 2.07794 -0.00081 -0.00058 -0.00013 -0.00071 2.07722 R14 2.88259 0.00267 0.00315 0.00027 0.00342 2.88600 R15 2.70890 0.00204 -0.00176 0.00317 0.00143 2.71033 R16 2.07386 -0.00050 -0.00028 -0.00035 -0.00063 2.07323 R17 2.69291 0.00159 0.00186 -0.00115 0.00071 2.69362 R18 2.07770 0.00031 -0.00041 0.00119 0.00078 2.07848 R19 2.07209 -0.00272 -0.00172 0.00091 -0.00081 2.07127 R20 3.02572 -0.00090 -0.01339 0.02520 0.01181 3.03753 R21 1.83162 0.00068 0.00074 -0.00058 0.00017 1.83179 R22 1.83237 0.00104 0.00085 -0.00060 0.00026 1.83263 R23 1.83292 0.00012 0.00046 -0.00069 -0.00022 1.83269 R24 1.83016 0.00016 0.00039 -0.00040 -0.00001 1.83015 R25 2.78474 -0.00106 0.00001 -0.00011 -0.00010 2.78464 R26 3.06395 0.00555 -0.01875 0.04177 0.02302 3.08697 R27 3.04184 0.00495 -0.01670 0.03730 0.02060 3.06245 R28 1.83484 -0.00194 -0.00682 0.01133 0.00451 1.83935 R29 1.83397 -0.00166 -0.00672 0.01141 0.00469 1.83866 A1 1.87881 0.00082 0.00767 -0.01238 -0.00477 1.87404 A2 1.96514 -0.00123 -0.00627 0.00411 -0.00235 1.96278 A3 1.88904 0.00122 -0.00064 0.01092 0.01030 1.89934 A4 1.91012 -0.00183 -0.00189 -0.01646 -0.01844 1.89168 A5 1.89090 -0.00010 0.00022 0.00718 0.00745 1.89834 A6 1.92780 0.00117 0.00124 0.00661 0.00789 1.93569 A7 1.88246 0.00086 0.00414 -0.00137 0.00265 1.88511 A8 1.89599 -0.00098 0.00114 0.00015 0.00129 1.89728 A9 1.87816 0.00077 0.00339 -0.01017 -0.00672 1.87144 A10 1.94824 0.00011 -0.00103 0.00291 0.00194 1.95018 A11 1.91216 -0.00017 -0.00137 -0.00014 -0.00139 1.91077 A12 1.94437 -0.00053 -0.00587 0.00781 0.00194 1.94630 A13 1.87593 -0.00200 0.01106 0.00838 0.01915 1.89508 A14 1.93684 0.00040 0.00132 0.00264 0.00412 1.94096 A15 1.91926 0.00084 -0.00458 -0.00646 -0.01082 1.90844 A16 1.90439 0.00310 0.00467 0.00449 0.00924 1.91363 A17 1.88718 0.00060 -0.00104 -0.01099 -0.01192 1.87526 A18 1.93841 -0.00288 -0.01129 0.00189 -0.00943 1.92898 A19 1.94250 0.00304 0.01004 0.02002 0.02974 1.97224 A20 1.89696 0.00056 0.00093 -0.00586 -0.00470 1.89226 A21 1.83395 -0.00146 -0.00021 -0.00576 -0.00583 1.82812 A22 1.99349 -0.00187 -0.00407 -0.00949 -0.01339 1.98011 A23 1.85382 -0.00129 -0.00133 -0.00943 -0.01062 1.84320 A24 1.93651 0.00105 -0.00543 0.01117 0.00560 1.94212 A25 2.00485 0.00584 0.00381 0.01196 0.01577 2.02062 A26 1.88585 -0.00266 0.00496 0.00719 0.01186 1.89771 A27 1.89744 -0.00104 -0.00394 -0.00828 -0.01211 1.88533 A28 1.99108 -0.00074 0.00050 0.00078 0.00114 1.99222 A29 1.85688 -0.00295 -0.00285 -0.00857 -0.01143 1.84545 A30 1.81617 0.00109 -0.00403 -0.00598 -0.00993 1.80624 A31 1.87149 -0.00063 0.00157 -0.00438 -0.00282 1.86867 A32 1.87064 0.00044 0.00304 -0.00387 -0.00084 1.86979 A33 1.94665 0.00071 -0.00012 0.00390 0.00378 1.95043 A34 1.95672 -0.00065 -0.00423 0.00003 -0.00421 1.95252 A35 1.94928 0.00019 -0.00077 0.00322 0.00246 1.95174 A36 1.86853 -0.00003 0.00056 0.00094 0.00152 1.87006 A37 2.19639 -0.00283 0.00514 -0.02074 -0.01560 2.18079 A38 1.88343 0.00040 -0.00229 0.00663 0.00434 1.88777 A39 1.88035 0.00131 -0.00051 0.00570 0.00519 1.88554 A40 1.88005 -0.00022 -0.00301 0.00410 0.00109 1.88114 A41 2.00032 0.00210 0.00291 -0.00573 -0.00305 1.99727 A42 1.87581 -0.00062 -0.00353 0.00399 0.00046 1.87627 A43 1.97588 0.00004 -0.00146 0.00178 0.00030 1.97618 A44 1.75593 0.00081 0.00498 -0.00644 -0.00141 1.75452 A45 1.80993 -0.00102 0.00488 -0.01665 -0.01172 1.79821 A46 2.02587 -0.00087 -0.00483 0.00704 0.00220 2.02807 A47 2.01576 0.00014 -0.00420 0.00999 0.00577 2.02154 A48 1.85044 0.00100 0.00269 -0.00019 0.00255 1.85299 A49 2.00119 -0.00044 0.01156 -0.02441 -0.01285 1.98834 A50 2.00908 -0.00115 0.01233 -0.02985 -0.01751 1.99157 D1 -3.10633 0.00123 -0.00232 0.00695 0.00462 -3.10171 D2 -0.99192 0.00130 -0.00041 0.00974 0.00928 -0.98263 D3 1.11533 0.00056 -0.00483 0.01328 0.00844 1.12377 D4 -0.99951 -0.00126 -0.00351 -0.01936 -0.02280 -1.02231 D5 1.11490 -0.00119 -0.00159 -0.01658 -0.01814 1.09676 D6 -3.06104 -0.00193 -0.00602 -0.01303 -0.01898 -3.08002 D7 1.13654 0.00027 -0.00639 -0.00065 -0.00703 1.12951 D8 -3.03224 0.00034 -0.00448 0.00214 -0.00236 -3.03460 D9 -0.92499 -0.00040 -0.00890 0.00568 -0.00321 -0.92820 D10 -3.07744 -0.00115 -0.00517 -0.00065 -0.00576 -3.08319 D11 1.06469 0.00094 -0.00111 0.01199 0.01083 1.07552 D12 -1.03833 0.00067 -0.00162 0.00937 0.00775 -1.03058 D13 1.04120 0.00217 0.01441 0.02496 0.03932 1.08052 D14 3.12996 0.00117 0.01876 0.00082 0.01962 -3.13361 D15 -1.07286 0.00062 0.01861 0.00343 0.02201 -1.05085 D16 0.98418 -0.00102 -0.01944 -0.02411 -0.04362 0.94055 D17 -1.09687 -0.00379 -0.03328 -0.03624 -0.06955 -1.16642 D18 3.03464 -0.00099 -0.01692 -0.03595 -0.05293 2.98172 D19 -1.09733 -0.00043 -0.02288 -0.02514 -0.04806 -1.14539 D20 3.10481 -0.00320 -0.03672 -0.03727 -0.07398 3.03082 D21 0.95313 -0.00040 -0.02036 -0.03699 -0.05736 0.89577 D22 3.02373 0.00029 -0.01379 -0.03707 -0.05089 2.97284 D23 0.94269 -0.00248 -0.02763 -0.04920 -0.07682 0.86587 D24 -1.20899 0.00032 -0.01127 -0.04891 -0.06019 -1.26918 D25 3.05067 -0.00053 0.01340 -0.05079 -0.03733 3.01335 D26 -1.15904 -0.00002 0.01862 -0.05063 -0.03205 -1.19109 D27 0.98481 -0.00054 0.01203 -0.04305 -0.03104 0.95377 D28 -1.02747 0.00096 0.03981 0.04787 0.08772 -0.93976 D29 3.04560 0.00080 0.03703 0.05017 0.08721 3.13280 D30 0.97174 0.00008 0.04301 0.04312 0.08608 1.05782 D31 1.07422 0.00203 0.05128 0.05851 0.10980 1.18402 D32 -1.13589 0.00186 0.04850 0.06081 0.10929 -1.02661 D33 3.07344 0.00115 0.05448 0.05375 0.10816 -3.10158 D34 -3.09871 0.00073 0.03971 0.05684 0.09664 -3.00207 D35 0.97436 0.00056 0.03693 0.05914 0.09613 1.07050 D36 -1.09949 -0.00015 0.04291 0.05209 0.09500 -1.00448 D37 -1.10278 -0.00040 0.02294 -0.04167 -0.01883 -1.12161 D38 3.11652 -0.00011 0.00522 -0.05633 -0.05096 3.06556 D39 1.03785 -0.00105 0.01047 -0.04676 -0.03633 1.00152 D40 -1.23778 -0.00268 -0.04169 -0.05852 -0.10033 -1.33811 D41 1.00697 -0.00136 -0.03342 -0.04190 -0.07538 0.93159 D42 2.96775 -0.00193 -0.03763 -0.04934 -0.08706 2.88069 D43 0.91830 -0.00094 -0.03552 -0.05765 -0.09327 0.82503 D44 -3.12014 0.00038 -0.02725 -0.04103 -0.06832 3.09473 D45 -1.15936 -0.00019 -0.03146 -0.04847 -0.08000 -1.23936 D46 3.05858 -0.00173 -0.04571 -0.05630 -0.10198 2.95660 D47 -0.97986 -0.00041 -0.03744 -0.03969 -0.07702 -1.05688 D48 0.98092 -0.00098 -0.04165 -0.04713 -0.08871 0.89222 D49 -2.97068 0.00136 -0.01394 0.04889 0.03483 -2.93585 D50 1.13208 -0.00172 -0.02492 0.03405 0.00919 1.14127 D51 -0.96249 0.00051 -0.01663 0.04472 0.02815 -0.93434 D52 -2.91813 0.00095 -0.01138 0.15076 0.13932 -2.77880 D53 -0.81404 0.00008 -0.01386 0.14631 0.13240 -0.68163 D54 1.22588 0.00070 -0.01140 0.14726 0.13581 1.36168 D55 1.17399 0.00022 -0.02244 0.12939 0.10702 1.28101 D56 -3.00511 -0.00065 -0.02492 0.12494 0.10010 -2.90501 D57 -0.96519 -0.00004 -0.02246 0.12589 0.10350 -0.86169 D58 -0.81796 0.00112 -0.01608 0.14156 0.12546 -0.69250 D59 1.28613 0.00024 -0.01856 0.13712 0.11854 1.40467 D60 -2.95714 0.00086 -0.01610 0.13807 0.12194 -2.83520 D61 -1.00383 -0.00007 0.00288 0.01015 0.01308 -0.99075 D62 1.24870 0.00497 0.01283 0.03291 0.04574 1.29443 D63 -3.01858 0.00173 0.00721 0.01933 0.02658 -2.99200 D64 -3.12227 -0.00036 0.01051 -0.02915 -0.01863 -3.14091 D65 1.11236 -0.00014 0.00823 -0.02176 -0.01355 1.09881 D66 -0.98473 0.00021 0.01093 -0.02524 -0.01429 -0.99902 D67 2.89026 -0.00106 0.01609 -0.04604 -0.02996 2.86030 D68 0.71679 -0.00055 0.01947 -0.05129 -0.03185 0.68494 D69 -1.19529 -0.00159 0.01338 -0.04424 -0.03082 -1.22610 D70 -2.84137 -0.00105 0.00754 -0.03251 -0.02493 -2.86630 D71 1.30294 -0.00119 0.00848 -0.03395 -0.02548 1.27745 D72 -0.96117 -0.00157 0.01554 -0.05287 -0.03736 -0.99852 D73 2.74818 0.00190 -0.00660 0.03671 0.03007 2.77824 D74 -1.36298 0.00127 -0.00748 0.03277 0.02528 -1.33770 D75 0.90696 0.00106 -0.01488 0.04989 0.03505 0.94201 Item Value Threshold Converged? Maximum Force 0.005836 0.002500 NO RMS Force 0.001595 0.001667 YES Maximum Displacement 0.428825 0.010000 NO RMS Displacement 0.090875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533507 0.000000 3 C 2.493909 1.548940 0.000000 4 C 2.835460 2.500007 1.529922 0.000000 5 C 2.384439 2.938040 2.568420 1.550093 0.000000 6 C 3.092548 3.845901 3.299774 2.606492 1.527208 7 O 1.420399 2.381190 3.732933 4.127765 3.607039 8 O 2.396331 1.414131 2.453854 2.968254 3.521724 9 O 2.966845 2.452641 1.422125 2.413688 3.036344 10 O 4.147794 3.746176 2.393230 1.419384 2.483681 11 O 1.401822 2.441154 2.889653 2.426459 1.434246 12 O 3.867987 4.930522 4.620396 3.771450 2.375272 13 P 2.686461 3.944971 5.170388 5.353166 4.446529 14 O 3.902761 4.899871 6.288251 6.639093 5.862964 15 O 2.904205 4.315817 5.227507 5.436401 4.369363 16 O 3.220290 4.530918 5.554069 5.285533 4.165417 17 H 1.096432 2.153800 2.745867 3.231892 2.668329 18 H 2.138530 1.104044 2.181430 3.456061 3.899592 19 H 3.451352 2.178985 1.103069 2.137580 3.492826 20 H 3.147198 2.656777 2.098785 1.099218 2.127895 21 H 3.257736 3.831791 3.478152 2.158400 1.097106 22 H 3.941224 4.380692 3.454055 2.674163 2.128777 23 H 2.809657 3.601630 3.200795 3.032049 2.185034 24 H 3.238426 1.947793 2.679512 3.397285 4.251982 25 H 3.356419 2.643824 1.953665 3.252506 3.918808 26 H 4.689305 4.432430 3.227945 1.948323 2.687307 27 H 4.546876 5.611448 5.229902 4.502823 3.219972 28 H 3.784538 5.243746 6.083522 6.158511 4.946900 29 H 4.013220 5.407262 6.344670 5.990982 4.725689 6 7 8 9 10 6 C 0.000000 7 O 4.328833 0.000000 8 O 4.770669 2.725934 0.000000 9 O 3.068765 4.257415 3.693001 0.000000 10 O 2.979871 5.498264 4.249351 2.788179 0.000000 11 O 2.486251 2.288817 2.872553 3.519621 3.702348 12 O 1.425401 4.823404 5.710434 4.465459 4.147200 13 P 4.895314 1.607391 4.261505 5.512538 6.674025 14 O 6.345213 2.573580 5.041990 6.650734 7.997301 15 O 4.282443 2.492307 5.075080 5.149717 6.573231 16 O 4.764442 2.526770 4.589732 6.079831 6.561165 17 H 2.794133 2.054697 3.333872 2.649472 4.329171 18 H 4.565073 2.633091 2.088981 2.639188 4.557324 19 H 4.288830 4.540345 2.654088 2.083050 2.625481 20 H 3.489131 4.200106 2.551517 3.317059 2.086904 21 H 2.108278 4.283529 4.117448 4.060049 2.814945 22 H 1.099884 5.270812 5.301548 3.079212 2.481159 23 H 1.096070 4.011969 4.757426 2.622298 3.515682 24 H 5.468227 3.568812 0.969339 3.925244 4.492600 25 H 3.949283 4.460578 3.899120 0.969784 3.642722 26 H 3.244103 5.981682 4.748650 3.716767 0.969819 27 H 1.949369 5.490175 6.514990 4.832630 4.711084 28 H 4.708608 3.374403 5.966717 5.954442 7.235089 29 H 5.113616 3.392254 5.541718 6.758156 7.187888 11 12 13 14 15 11 O 0.000000 12 O 2.993774 0.000000 13 P 3.096209 4.954357 0.000000 14 O 4.478644 6.409488 1.473566 0.000000 15 O 3.349858 4.252521 1.633552 2.639204 0.000000 16 O 2.880020 4.501378 1.620577 2.622646 2.601752 17 H 2.065003 3.607430 2.943470 4.157336 2.539966 18 H 3.355319 5.675562 4.151763 4.877981 4.431853 19 H 3.847509 5.623524 6.066084 7.078079 6.245845 20 H 2.621349 4.453438 5.467158 6.663637 5.857065 21 H 1.998707 2.405910 4.939735 6.354211 4.984526 22 H 3.381645 2.099896 5.960025 7.398871 5.333782 23 H 2.713840 2.096400 4.576941 5.954441 3.739812 24 H 3.782414 6.513210 5.129146 5.789733 5.925665 25 H 4.188826 5.309224 5.756416 6.740251 5.399866 26 H 3.975348 4.153329 7.053691 8.411337 7.009893 27 H 3.849448 0.968471 5.516215 6.930825 4.564472 28 H 4.006056 4.393988 2.214823 3.005931 0.973344 29 H 3.582550 4.589762 2.204784 3.013156 2.779640 16 17 18 19 20 16 O 0.000000 17 H 3.695423 0.000000 18 H 5.072538 2.404205 0.000000 19 H 6.457439 3.779932 2.594770 0.000000 20 H 5.247638 3.835302 3.696403 2.370257 0.000000 21 H 4.292676 3.656683 4.862097 4.260687 2.366015 22 H 5.830302 3.637648 5.081528 4.274300 3.642509 23 H 4.799948 2.153628 4.085408 4.243218 3.988209 24 H 5.535028 4.062061 2.303884 2.476469 2.931573 25 H 6.538968 2.977759 2.419663 2.310556 4.029244 26 H 6.719426 4.955841 5.340511 3.445378 2.290917 27 H 5.182869 4.087316 6.250332 6.232728 5.286341 28 H 2.803998 3.403849 5.399848 7.128524 6.589373 29 H 0.972976 4.322029 5.932488 7.294326 6.016937 21 22 23 24 25 21 H 0.000000 22 H 2.543597 0.000000 23 H 3.029601 1.766900 0.000000 24 H 4.850463 5.869357 5.428152 0.000000 25 H 4.966013 3.997474 3.345582 3.982110 0.000000 26 H 2.621534 2.708683 4.008474 5.038433 4.596482 27 H 3.328649 2.357805 2.320230 7.293807 5.624830 28 H 5.433244 5.761656 4.232537 6.843656 6.249101 29 H 4.754433 6.187308 5.166741 6.493496 7.246339 26 27 28 29 26 H 0.000000 27 H 4.755182 0.000000 28 H 7.599164 4.589486 0.000000 29 H 7.289913 5.165439 2.632216 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 6 0 0.172496 -0.537764 0.258012 2 6 0 -0.735878 -1.773238 0.268307 3 6 0 -2.198461 -1.290901 0.433891 4 6 0 -2.497457 -0.258361 -0.654742 5 6 0 -1.475536 0.906865 -0.681448 6 6 0 -1.642396 1.961597 0.410368 7 8 0 1.502777 -0.991087 0.052142 8 8 0 -0.551827 -2.481581 -0.941710 9 8 0 -2.406409 -0.709017 1.714754 10 8 0 -3.841765 0.172547 -0.507078 11 8 0 -0.153413 0.358012 -0.769837 12 8 0 -0.983233 3.141208 -0.043274 13 15 0 2.805663 -0.049733 0.045104 14 8 0 4.065755 -0.800412 0.186681 15 8 0 2.437917 0.977917 1.260502 16 8 0 2.638034 0.795897 -1.327149 17 1 0 0.114363 -0.047742 1.237126 18 1 0 -0.448208 -2.383280 1.142382 19 1 0 -2.883458 -2.141667 0.279821 20 1 0 -2.353707 -0.799539 -1.600651 21 1 0 -1.594877 1.441267 -1.632139 22 1 0 -2.722358 2.121411 0.544114 23 1 0 -1.245187 1.617048 1.372075 24 1 0 -1.037890 -3.317911 -0.879157 25 1 0 -2.278380 -1.400194 2.382858 26 1 0 -4.080271 0.676069 -1.300885 27 1 0 -1.084698 3.814657 0.645282 28 1 0 2.982911 1.784264 1.274119 29 1 0 3.147522 1.624551 -1.348085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7671014 0.3293122 0.2721449 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1488.7602081107 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) = -1254.82415847 A.U. after 12 cycles Convg = 0.5166D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004354487 RMS 0.000881830 Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.60D-01 RLast= 5.92D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00509 0.00931 0.01203 0.01246 Eigenvalues --- 0.01331 0.01350 0.01364 0.02422 0.03035 Eigenvalues --- 0.03460 0.04162 0.04322 0.04623 0.04865 Eigenvalues --- 0.05185 0.05311 0.05394 0.05476 0.05621 Eigenvalues --- 0.05742 0.06017 0.06186 0.06424 0.06534 Eigenvalues --- 0.06884 0.07253 0.07369 0.09221 0.10127 Eigenvalues --- 0.10941 0.10998 0.13545 0.14086 0.14837 Eigenvalues --- 0.15098 0.15227 0.15989 0.16000 0.16002 Eigenvalues --- 0.16007 0.16017 0.16387 0.16924 0.17895 Eigenvalues --- 0.18924 0.19747 0.21552 0.21952 0.22220 Eigenvalues --- 0.22750 0.24757 0.25699 0.26311 0.26940 Eigenvalues --- 0.27434 0.29081 0.34147 0.34287 0.34396 Eigenvalues --- 0.34411 0.34447 0.34729 0.35319 0.37155 Eigenvalues --- 0.38606 0.41231 0.41373 0.41613 0.41792 Eigenvalues --- 0.49659 0.51108 0.51165 0.51370 0.51439 Eigenvalues --- 0.60684 0.76967 0.80775 0.91525 0.98697 Eigenvalues --- 1.025921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83287 0.16713 Cosine: 0.901 > 0.500 Length: 1.110 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02355215 RMS(Int)= 0.00043178 Iteration 2 RMS(Cart)= 0.00054519 RMS(Int)= 0.00004288 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89791 -0.00008 0.00019 0.00025 0.00040 2.89831 R2 2.68417 -0.00013 -0.00126 0.00060 -0.00066 2.68351 R3 2.64906 0.00136 0.00136 0.00258 0.00388 2.65294 R4 2.07196 -0.00041 0.00000 -0.00105 -0.00104 2.07091 R5 2.92707 0.00001 -0.00071 0.00096 0.00026 2.92734 R6 2.67232 0.00011 -0.00034 0.00145 0.00111 2.67343 R7 2.08634 -0.00041 0.00007 -0.00098 -0.00092 2.08542 R8 2.89113 -0.00044 -0.00189 0.00126 -0.00058 2.89055 R9 2.68743 0.00030 -0.00001 0.00162 0.00161 2.68904 R10 2.08450 -0.00032 0.00019 -0.00121 -0.00101 2.08348 R11 2.92925 -0.00105 -0.00093 -0.00151 -0.00241 2.92684 R12 2.68225 0.00037 -0.00003 0.00168 0.00165 2.68389 R13 2.07722 -0.00017 0.00012 -0.00086 -0.00074 2.07648 R14 2.88600 0.00086 -0.00057 0.00444 0.00387 2.88987 R15 2.71033 0.00108 -0.00024 0.00309 0.00283 2.71316 R16 2.07323 -0.00031 0.00010 -0.00099 -0.00089 2.07234 R17 2.69362 0.00070 -0.00012 0.00267 0.00255 2.69617 R18 2.07848 -0.00042 -0.00013 -0.00057 -0.00070 2.07778 R19 2.07127 0.00037 0.00014 -0.00068 -0.00054 2.07073 R20 3.03753 -0.00435 -0.00197 -0.00293 -0.00491 3.03262 R21 1.83179 0.00025 -0.00003 0.00046 0.00043 1.83222 R22 1.83263 0.00022 -0.00004 0.00063 0.00058 1.83321 R23 1.83269 0.00035 0.00004 0.00034 0.00038 1.83307 R24 1.83015 0.00038 0.00000 0.00041 0.00041 1.83056 R25 2.78464 -0.00119 0.00002 -0.00047 -0.00045 2.78419 R26 3.08697 -0.00162 -0.00385 0.00168 -0.00217 3.08479 R27 3.06245 -0.00171 -0.00344 0.00145 -0.00199 3.06045 R28 1.83935 -0.00369 -0.00075 -0.00341 -0.00416 1.83519 R29 1.83866 -0.00324 -0.00078 -0.00284 -0.00362 1.83504 A1 1.87404 0.00122 0.00080 0.00728 0.00807 1.88210 A2 1.96278 -0.00045 0.00039 -0.00310 -0.00266 1.96012 A3 1.89934 -0.00095 -0.00172 -0.00549 -0.00723 1.89211 A4 1.89168 0.00084 0.00308 0.00352 0.00658 1.89826 A5 1.89834 -0.00060 -0.00124 -0.00193 -0.00315 1.89520 A6 1.93569 -0.00002 -0.00132 0.00002 -0.00134 1.93435 A7 1.88511 -0.00001 -0.00044 0.00004 -0.00030 1.88481 A8 1.89728 0.00099 -0.00022 0.00334 0.00311 1.90039 A9 1.87144 -0.00030 0.00112 0.00320 0.00427 1.87571 A10 1.95018 -0.00079 -0.00032 -0.00268 -0.00303 1.94715 A11 1.91077 0.00032 0.00023 0.00005 0.00024 1.91101 A12 1.94630 -0.00017 -0.00032 -0.00355 -0.00386 1.94244 A13 1.89508 0.00126 -0.00320 0.00521 0.00221 1.89729 A14 1.94096 -0.00017 -0.00069 0.00005 -0.00063 1.94032 A15 1.90844 -0.00039 0.00181 -0.00070 0.00103 1.90947 A16 1.91363 -0.00101 -0.00154 -0.00151 -0.00306 1.91057 A17 1.87526 -0.00022 0.00199 0.00190 0.00380 1.87906 A18 1.92898 0.00055 0.00158 -0.00472 -0.00311 1.92588 A19 1.97224 -0.00123 -0.00497 -0.00195 -0.00669 1.96555 A20 1.89226 0.00091 0.00079 0.00259 0.00324 1.89551 A21 1.82812 0.00039 0.00097 0.00344 0.00437 1.83249 A22 1.98011 -0.00019 0.00224 -0.00474 -0.00259 1.97752 A23 1.84320 0.00072 0.00177 0.00212 0.00388 1.84708 A24 1.94212 -0.00060 -0.00094 -0.00089 -0.00178 1.94034 A25 2.02062 -0.00153 -0.00264 -0.00009 -0.00274 2.01788 A26 1.89771 0.00075 -0.00198 0.00287 0.00103 1.89874 A27 1.88533 0.00018 0.00202 -0.00226 -0.00029 1.88504 A28 1.99222 0.00034 -0.00019 0.00320 0.00302 1.99524 A29 1.84545 0.00067 0.00191 -0.00158 0.00035 1.84580 A30 1.80624 -0.00030 0.00166 -0.00309 -0.00146 1.80478 A31 1.86867 0.00082 0.00047 0.00098 0.00144 1.87011 A32 1.86979 0.00096 0.00014 0.00823 0.00837 1.87817 A33 1.95043 -0.00095 -0.00063 -0.00557 -0.00620 1.94422 A34 1.95252 -0.00058 0.00070 -0.00251 -0.00182 1.95069 A35 1.95174 -0.00033 -0.00041 -0.00237 -0.00280 1.94895 A36 1.87006 0.00010 -0.00025 0.00155 0.00131 1.87136 A37 2.18079 -0.00014 0.00261 -0.00277 -0.00016 2.18063 A38 1.88777 -0.00076 -0.00073 -0.00258 -0.00330 1.88447 A39 1.88554 0.00010 -0.00087 0.00306 0.00220 1.88773 A40 1.88114 -0.00042 -0.00018 -0.00191 -0.00210 1.87905 A41 1.99727 0.00015 0.00051 0.00389 0.00451 2.00178 A42 1.87627 -0.00034 -0.00008 -0.00259 -0.00267 1.87360 A43 1.97618 0.00036 -0.00005 0.00243 0.00239 1.97857 A44 1.75452 0.00098 0.00024 0.00294 0.00317 1.75769 A45 1.79821 0.00111 0.00196 0.00250 0.00445 1.80266 A46 2.02807 -0.00115 -0.00037 -0.00526 -0.00563 2.02244 A47 2.02154 -0.00097 -0.00096 -0.00284 -0.00381 2.01773 A48 1.85299 0.00016 -0.00043 0.00177 0.00133 1.85432 A49 1.98834 -0.00025 0.00215 -0.00154 0.00061 1.98895 A50 1.99157 -0.00036 0.00293 -0.00295 -0.00002 1.99154 D1 -3.10171 -0.00034 -0.00077 -0.00536 -0.00614 -3.10785 D2 -0.98263 -0.00072 -0.00155 -0.00661 -0.00816 -0.99079 D3 1.12377 -0.00055 -0.00141 -0.00713 -0.00855 1.11522 D4 -1.02231 0.00122 0.00381 0.00187 0.00566 -1.01666 D5 1.09676 0.00084 0.00303 0.00062 0.00364 1.10040 D6 -3.08002 0.00102 0.00317 0.00010 0.00325 -3.07677 D7 1.12951 0.00020 0.00117 -0.00415 -0.00297 1.12654 D8 -3.03460 -0.00018 0.00039 -0.00540 -0.00498 -3.03958 D9 -0.92820 -0.00000 0.00054 -0.00593 -0.00537 -0.93357 D10 -3.08319 0.00072 0.00096 0.01118 0.01218 -3.07101 D11 1.07552 0.00007 -0.00181 0.00863 0.00677 1.08229 D12 -1.03058 -0.00005 -0.00129 0.00765 0.00636 -1.02422 D13 1.08052 -0.00128 -0.00657 -0.00215 -0.00869 1.07183 D14 -3.13361 0.00051 -0.00328 0.00730 0.00402 -3.12959 D15 -1.05085 0.00028 -0.00368 0.00715 0.00347 -1.04737 D16 0.94055 0.00054 0.00729 0.00070 0.00803 0.94859 D17 -1.16642 0.00109 0.01162 -0.00086 0.01078 -1.15564 D18 2.98172 0.00078 0.00885 0.00553 0.01441 2.99613 D19 -1.14539 -0.00019 0.00803 -0.00183 0.00621 -1.13918 D20 3.03082 0.00035 0.01236 -0.00339 0.00896 3.03978 D21 0.89577 0.00004 0.00959 0.00299 0.01259 0.90836 D22 2.97284 0.00035 0.00850 0.00455 0.01308 2.98592 D23 0.86587 0.00089 0.01284 0.00299 0.01583 0.88170 D24 -1.26918 0.00058 0.01006 0.00938 0.01946 -1.24972 D25 3.01335 -0.00025 0.00624 -0.02113 -0.01495 2.99840 D26 -1.19109 -0.00010 0.00536 -0.02056 -0.01517 -1.20625 D27 0.95377 -0.00039 0.00519 -0.02504 -0.01984 0.93393 D28 -0.93976 -0.00049 -0.01466 0.00496 -0.00973 -0.94949 D29 3.13280 -0.00005 -0.01458 0.01059 -0.00399 3.12882 D30 1.05782 0.00001 -0.01439 0.00856 -0.00582 1.05201 D31 1.18402 -0.00053 -0.01835 0.00737 -0.01101 1.17300 D32 -1.02661 -0.00009 -0.01827 0.01299 -0.00527 -1.03187 D33 -3.10158 -0.00004 -0.01808 0.01097 -0.00710 -3.10868 D34 -3.00207 -0.00058 -0.01615 0.00195 -0.01425 -3.01631 D35 1.07050 -0.00014 -0.01607 0.00758 -0.00850 1.06200 D36 -1.00448 -0.00009 -0.01588 0.00555 -0.01033 -1.01482 D37 -1.12161 0.00020 0.00315 -0.01515 -0.01191 -1.13352 D38 3.06556 -0.00059 0.00852 -0.02070 -0.01226 3.05330 D39 1.00152 -0.00003 0.00607 -0.01924 -0.01317 0.98835 D40 -1.33811 0.00027 0.01677 -0.01568 0.00112 -1.33699 D41 0.93159 0.00015 0.01260 -0.00867 0.00394 0.93553 D42 2.88069 0.00025 0.01455 -0.01198 0.00260 2.88329 D43 0.82503 0.00036 0.01559 -0.01757 -0.00194 0.82309 D44 3.09473 0.00023 0.01142 -0.01055 0.00089 3.09561 D45 -1.23936 0.00033 0.01337 -0.01386 -0.00046 -1.23982 D46 2.95660 -0.00001 0.01704 -0.02008 -0.00305 2.95355 D47 -1.05688 -0.00013 0.01287 -0.01306 -0.00022 -1.05711 D48 0.89222 -0.00003 0.01483 -0.01637 -0.00157 0.89065 D49 -2.93585 -0.00048 -0.00582 0.00441 -0.00133 -2.93718 D50 1.14127 0.00056 -0.00154 0.00842 0.00681 1.14808 D51 -0.93434 0.00019 -0.00470 0.00957 0.00486 -0.92948 D52 -2.77880 -0.00040 -0.02329 -0.03437 -0.05762 -2.83643 D53 -0.68163 -0.00013 -0.02213 -0.03240 -0.05448 -0.73612 D54 1.36168 0.00005 -0.02270 -0.02861 -0.05128 1.31040 D55 1.28101 -0.00039 -0.01789 -0.04149 -0.05942 1.22159 D56 -2.90501 -0.00012 -0.01673 -0.03951 -0.05628 -2.96129 D57 -0.86169 0.00006 -0.01730 -0.03572 -0.05307 -0.91477 D58 -0.69250 -0.00061 -0.02097 -0.03840 -0.05937 -0.75187 D59 1.40467 -0.00033 -0.01981 -0.03643 -0.05623 1.34844 D60 -2.83520 -0.00015 -0.02038 -0.03264 -0.05302 -2.88822 D61 -0.99075 -0.00013 -0.00219 0.00295 0.00072 -0.99003 D62 1.29443 -0.00129 -0.00764 0.00805 0.00038 1.29481 D63 -2.99200 -0.00051 -0.00444 0.00581 0.00132 -2.99068 D64 -3.14091 0.00067 0.00311 0.00011 0.00322 -3.13768 D65 1.09881 -0.00067 0.00226 -0.00906 -0.00679 1.09203 D66 -0.99902 -0.00017 0.00239 -0.00764 -0.00525 -1.00428 D67 2.86030 -0.00131 0.00501 -0.02559 -0.02059 2.83972 D68 0.68494 -0.00075 0.00532 -0.02243 -0.01710 0.66783 D69 -1.22610 -0.00153 0.00515 -0.02593 -0.02078 -1.24688 D70 -2.86630 -0.00167 0.00417 -0.02662 -0.02246 -2.88876 D71 1.27745 -0.00219 0.00426 -0.02888 -0.02462 1.25284 D72 -0.99852 -0.00008 0.00624 -0.02236 -0.01612 -1.01465 D73 2.77824 0.00181 -0.00503 0.03028 0.02526 2.80350 D74 -1.33770 0.00250 -0.00423 0.03348 0.02926 -1.30844 D75 0.94201 0.00030 -0.00586 0.02560 0.01974 0.96175 Item Value Threshold Converged? Maximum Force 0.004354 0.002500 NO RMS Force 0.000882 0.001667 YES Maximum Displacement 0.114782 0.010000 NO RMS Displacement 0.023596 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533718 0.000000 3 C 2.493921 1.549081 0.000000 4 C 2.842632 2.501857 1.529616 0.000000 5 C 2.390883 2.937693 2.561400 1.548818 0.000000 6 C 3.103754 3.847126 3.289843 2.604892 1.529254 7 O 1.420051 2.388110 3.737336 4.137621 3.615367 8 O 2.399635 1.414717 2.451929 2.964265 3.521394 9 O 2.960124 2.452916 1.422978 2.411518 3.019160 10 O 4.156232 3.749991 2.396460 1.420256 2.481207 11 O 1.403876 2.440834 2.884622 2.427489 1.435745 12 O 3.831620 4.902491 4.602083 3.781960 2.379272 13 P 2.683706 3.947674 5.168725 5.361546 4.455405 14 O 3.899375 4.904487 6.287705 6.650654 5.873912 15 O 2.898598 4.312487 5.213782 5.430158 4.362117 16 O 3.233719 4.548166 5.573703 5.317824 4.200618 17 H 1.095881 2.148227 2.737993 3.235271 2.672686 18 H 2.141586 1.103558 2.181371 3.457931 3.901468 19 H 3.452383 2.179468 1.102533 2.139779 3.489790 20 H 3.154392 2.659791 2.101623 1.098825 2.129493 21 H 3.261538 3.830875 3.472706 2.156725 1.096637 22 H 3.979536 4.420448 3.491128 2.699640 2.136587 23 H 2.830731 3.588992 3.155048 3.001748 2.182200 24 H 3.238995 1.946264 2.681738 3.399781 4.255587 25 H 3.356280 2.651205 1.956114 3.251698 3.906694 26 H 4.696334 4.434003 3.229740 1.947823 2.686106 27 H 4.515873 5.584326 5.209050 4.509755 3.222774 28 H 3.785956 5.244492 6.076716 6.164352 4.955169 29 H 4.033434 5.428578 6.371548 6.033785 4.774609 6 7 8 9 10 6 C 0.000000 7 O 4.339918 0.000000 8 O 4.772725 2.743007 0.000000 9 O 3.042802 4.252513 3.692851 0.000000 10 O 2.973194 5.508543 4.245995 2.791931 0.000000 11 O 2.491656 2.295615 2.876741 3.504053 3.702987 12 O 1.426750 4.777740 5.692792 4.424549 4.173773 13 P 4.904530 1.604795 4.280272 5.495058 6.681339 14 O 6.351147 2.573194 5.070672 6.630379 8.006819 15 O 4.276180 2.492715 5.084307 5.119327 6.564443 16 O 4.801494 2.528371 4.617279 6.084249 6.594216 17 H 2.805194 2.051718 3.332713 2.632918 4.334341 18 H 4.569939 2.640685 2.086424 2.645488 4.561444 19 H 4.277186 4.548144 2.657122 2.081185 2.628191 20 H 3.490249 4.212877 2.548182 3.317929 2.086121 21 H 2.109982 4.290239 4.116499 4.044453 2.811716 22 H 1.099516 5.303575 5.330814 3.115523 2.498691 23 H 1.095783 4.042694 4.750093 2.547386 3.469577 24 H 5.470723 3.579558 0.969569 3.928967 4.496212 25 H 3.926344 4.463696 3.907434 0.970092 3.642797 26 H 3.241693 5.990369 4.742057 3.719051 0.970019 27 H 1.948909 5.449437 6.497940 4.787868 4.731655 28 H 4.718316 3.374795 5.980516 5.928560 7.238790 29 H 5.168956 3.394824 5.570035 6.770732 7.233556 11 12 13 14 15 11 O 0.000000 12 O 2.967750 0.000000 13 P 3.105526 4.898074 0.000000 14 O 4.491610 6.349165 1.473329 0.000000 15 O 3.345174 4.168761 1.632403 2.633398 0.000000 16 O 2.910863 4.484489 1.619521 2.618410 2.601289 17 H 2.065429 3.562251 2.935455 4.142561 2.531084 18 H 3.357605 5.643512 4.153916 4.877688 4.435023 19 H 3.848259 5.612688 6.068622 7.082959 6.233203 20 H 2.625579 4.468769 5.481814 6.685625 5.856138 21 H 1.998518 2.433708 4.950287 6.369951 4.976966 22 H 3.394984 2.099525 5.979415 7.417527 5.338291 23 H 2.734222 2.095419 4.619032 5.988062 3.777204 24 H 3.788329 6.500583 5.141729 5.810804 5.929054 25 H 4.180795 5.263938 5.745207 6.724756 5.376517 26 H 3.975316 4.197331 7.061979 8.423345 7.001777 27 H 3.829678 0.968690 5.464251 6.870276 4.484928 28 H 4.014930 4.328009 2.212542 2.989476 0.971143 29 H 3.622190 4.593949 2.202382 2.996326 2.786962 16 17 18 19 20 16 O 0.000000 17 H 3.707481 0.000000 18 H 5.085946 2.403305 0.000000 19 H 6.483319 3.769262 2.587618 0.000000 20 H 5.284079 3.838520 3.697330 2.380948 0.000000 21 H 4.330214 3.659685 4.862778 4.261624 2.367230 22 H 5.863699 3.681292 5.130528 4.307136 3.659669 23 H 4.871227 2.179014 4.076823 4.188533 3.967706 24 H 5.560095 4.056007 2.291639 2.484564 2.937870 25 H 6.547879 2.965162 2.433637 2.305714 4.033127 26 H 6.753849 4.961533 5.342495 3.449352 2.286748 27 H 5.171132 4.047221 6.219050 6.216069 5.298043 28 H 2.810280 3.402214 5.402561 7.121947 6.600614 29 H 0.971061 4.344279 5.949258 7.325921 6.061512 21 22 23 24 25 21 H 0.000000 22 H 2.527588 0.000000 23 H 3.032881 1.767224 0.000000 24 H 4.855923 5.904567 5.411329 0.000000 25 H 4.954762 4.033632 3.277922 3.991223 0.000000 26 H 2.619090 2.711531 3.973560 5.040159 4.596154 27 H 3.350401 2.352929 2.318713 7.279515 5.573421 28 H 5.443560 5.773975 4.288221 6.850904 6.226364 29 H 4.807470 6.232911 5.260589 6.519077 7.261170 26 27 28 29 26 H 0.000000 27 H 4.793052 0.000000 28 H 7.605839 4.525455 0.000000 29 H 7.338521 5.175444 2.648780 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 6 0 0.171922 -0.540640 0.249999 2 6 0 -0.745772 -1.769220 0.276833 3 6 0 -2.203587 -1.273890 0.447344 4 6 0 -2.508183 -0.256999 -0.653963 5 6 0 -1.483658 0.903900 -0.692701 6 6 0 -1.649419 1.968480 0.392569 7 8 0 1.501953 -0.995518 0.048393 8 8 0 -0.579575 -2.491292 -0.928329 9 8 0 -2.394418 -0.666280 1.719845 10 8 0 -3.850442 0.182922 -0.505852 11 8 0 -0.161577 0.351138 -0.781688 12 8 0 -0.923072 3.120226 -0.033479 13 15 0 2.803779 -0.057110 0.045530 14 8 0 4.062311 -0.803333 0.218579 15 8 0 2.425971 0.989363 1.240058 16 8 0 2.664444 0.768377 -1.340834 17 1 0 0.116228 -0.045662 1.226139 18 1 0 -0.458987 -2.377922 1.151520 19 1 0 -2.896004 -2.122373 0.320012 20 1 0 -2.372636 -0.807923 -1.594987 21 1 0 -1.603887 1.430398 -1.647142 22 1 0 -2.724242 2.177910 0.491721 23 1 0 -1.298489 1.605802 1.365221 24 1 0 -1.062208 -3.328037 -0.844730 25 1 0 -2.275267 -1.346874 2.400781 26 1 0 -4.088683 0.675745 -1.306667 27 1 0 -1.023199 3.795454 0.653836 28 1 0 2.984764 1.783384 1.260095 29 1 0 3.193348 1.582134 -1.372779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7703116 0.3288936 0.2723557 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1488.8630562332 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) = -1254.82471650 A.U. after 11 cycles Convg = 0.5849D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003258433 RMS 0.000552890 Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.94D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00520 0.00839 0.00955 0.01223 Eigenvalues --- 0.01328 0.01350 0.01364 0.02091 0.02548 Eigenvalues --- 0.03043 0.03445 0.04381 0.04628 0.04864 Eigenvalues --- 0.05176 0.05224 0.05402 0.05471 0.05620 Eigenvalues --- 0.05870 0.05987 0.06215 0.06409 0.06689 Eigenvalues --- 0.06941 0.07273 0.07358 0.09294 0.10068 Eigenvalues --- 0.10916 0.11171 0.13757 0.14054 0.14740 Eigenvalues --- 0.15053 0.15452 0.15955 0.16000 0.16001 Eigenvalues --- 0.16011 0.16137 0.16330 0.16769 0.18353 Eigenvalues --- 0.18757 0.19763 0.21643 0.22199 0.22286 Eigenvalues --- 0.22402 0.24811 0.25837 0.26294 0.26925 Eigenvalues --- 0.27969 0.29015 0.34166 0.34285 0.34390 Eigenvalues --- 0.34426 0.34456 0.34702 0.35244 0.36975 Eigenvalues --- 0.39928 0.41146 0.41373 0.41618 0.42097 Eigenvalues --- 0.48357 0.51106 0.51182 0.51362 0.51573 Eigenvalues --- 0.59875 0.76960 0.80940 0.90605 0.98699 Eigenvalues --- 1.025751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.19818 -0.85274 -0.08358 -0.44008 0.16700 DIIS coeff's: -0.00554 0.01676 Cosine: 0.728 > 0.560 Length: 1.552 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05179687 RMS(Int)= 0.00159631 Iteration 2 RMS(Cart)= 0.00209690 RMS(Int)= 0.00014064 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00014055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89831 -0.00042 0.00258 -0.00328 -0.00060 2.89770 R2 2.68351 -0.00085 0.00317 -0.00115 0.00203 2.68553 R3 2.65294 0.00006 0.00362 0.00058 0.00434 2.65728 R4 2.07091 -0.00004 -0.00119 -0.00114 -0.00233 2.06858 R5 2.92734 -0.00034 0.00095 -0.00025 0.00065 2.92799 R6 2.67343 0.00046 0.00132 0.00276 0.00408 2.67751 R7 2.08542 -0.00024 -0.00177 -0.00096 -0.00273 2.08269 R8 2.89055 -0.00042 -0.00015 -0.00133 -0.00163 2.88893 R9 2.68904 0.00023 0.00013 0.00321 0.00334 2.69238 R10 2.08348 -0.00011 -0.00182 -0.00067 -0.00249 2.08099 R11 2.92684 -0.00026 -0.00341 -0.00024 -0.00375 2.92310 R12 2.68389 0.00010 0.00050 0.00225 0.00274 2.68664 R13 2.07648 -0.00006 -0.00094 -0.00110 -0.00204 2.07444 R14 2.88987 -0.00063 0.00507 -0.00346 0.00161 2.89149 R15 2.71316 -0.00056 0.00554 -0.00251 0.00309 2.71625 R16 2.07234 0.00010 -0.00133 0.00038 -0.00095 2.07139 R17 2.69617 -0.00007 0.00141 0.00271 0.00412 2.70029 R18 2.07778 -0.00040 -0.00107 -0.00173 -0.00280 2.07498 R19 2.07073 0.00037 0.00112 -0.00138 -0.00026 2.07047 R20 3.03262 -0.00326 -0.00099 -0.00483 -0.00582 3.02680 R21 1.83222 0.00001 0.00095 -0.00052 0.00044 1.83266 R22 1.83321 -0.00011 0.00078 -0.00036 0.00041 1.83362 R23 1.83307 0.00011 0.00101 -0.00049 0.00052 1.83359 R24 1.83056 0.00013 0.00122 -0.00051 0.00071 1.83127 R25 2.78419 -0.00043 -0.00282 0.00161 -0.00121 2.78297 R26 3.08479 -0.00132 0.00814 0.00193 0.01007 3.09487 R27 3.06045 -0.00123 0.00664 0.00231 0.00894 3.06940 R28 1.83519 -0.00172 -0.00411 -0.00226 -0.00637 1.82882 R29 1.83504 -0.00148 -0.00344 -0.00130 -0.00475 1.83029 A1 1.88210 0.00040 0.00987 -0.00078 0.00914 1.89125 A2 1.96012 0.00024 -0.00163 0.00029 -0.00149 1.95863 A3 1.89211 -0.00027 -0.00826 0.00227 -0.00593 1.88619 A4 1.89826 -0.00042 0.00161 -0.00640 -0.00482 1.89344 A5 1.89520 0.00004 -0.00201 0.00151 -0.00053 1.89466 A6 1.93435 0.00003 0.00061 0.00308 0.00386 1.93821 A7 1.88481 -0.00024 -0.00395 0.00249 -0.00178 1.88303 A8 1.90039 0.00046 0.00500 0.00157 0.00662 1.90701 A9 1.87571 -0.00011 0.00249 0.00419 0.00680 1.88251 A10 1.94715 -0.00023 -0.00306 -0.00362 -0.00656 1.94058 A11 1.91101 0.00017 0.00136 -0.00017 0.00129 1.91230 A12 1.94244 -0.00005 -0.00172 -0.00395 -0.00575 1.93669 A13 1.89729 0.00041 -0.00076 0.00200 0.00070 1.89799 A14 1.94032 -0.00006 -0.00169 0.00217 0.00040 1.94072 A15 1.90947 -0.00013 0.00278 -0.00163 0.00137 1.91083 A16 1.91057 -0.00051 -0.00824 0.00136 -0.00685 1.90372 A17 1.87906 -0.00003 0.00483 0.00352 0.00860 1.88765 A18 1.92588 0.00033 0.00342 -0.00724 -0.00390 1.92197 A19 1.96555 -0.00060 -0.01282 0.00000 -0.01346 1.95209 A20 1.89551 0.00010 0.00565 0.00026 0.00604 1.90154 A21 1.83249 0.00030 0.00791 -0.00013 0.00789 1.84038 A22 1.97752 0.00028 -0.00667 0.00321 -0.00328 1.97424 A23 1.84708 0.00027 0.00636 0.00236 0.00888 1.85596 A24 1.94034 -0.00037 0.00079 -0.00616 -0.00547 1.93487 A25 2.01788 -0.00073 -0.00184 -0.00290 -0.00462 2.01326 A26 1.89874 0.00059 -0.00073 -0.00046 -0.00153 1.89721 A27 1.88504 0.00013 0.00042 0.00578 0.00631 1.89135 A28 1.99524 -0.00036 -0.00182 -0.00392 -0.00566 1.98958 A29 1.84580 0.00060 0.00267 0.00572 0.00831 1.85410 A30 1.80478 -0.00015 0.00202 -0.00336 -0.00126 1.80352 A31 1.87011 0.00021 0.00262 -0.00198 0.00061 1.87072 A32 1.87817 -0.00021 0.01130 -0.00568 0.00563 1.88380 A33 1.94422 -0.00013 -0.00620 -0.00235 -0.00858 1.93564 A34 1.95069 0.00001 -0.00272 -0.00031 -0.00292 1.94777 A35 1.94895 -0.00000 -0.00699 0.00841 0.00142 1.95037 A36 1.87136 0.00010 0.00228 0.00134 0.00376 1.87512 A37 2.18063 -0.00079 -0.00924 -0.00513 -0.01437 2.16625 A38 1.88447 -0.00015 -0.00287 -0.00099 -0.00386 1.88061 A39 1.88773 -0.00028 0.00276 0.00080 0.00356 1.89129 A40 1.87905 -0.00026 -0.00248 -0.00231 -0.00478 1.87426 A41 2.00178 -0.00036 0.00400 -0.00098 0.00273 2.00451 A42 1.87360 -0.00023 -0.00170 -0.00481 -0.00651 1.86709 A43 1.97857 0.00058 0.00179 0.01067 0.01230 1.99086 A44 1.75769 0.00053 0.00873 -0.00231 0.00669 1.76439 A45 1.80266 -0.00034 0.00232 -0.00633 -0.00369 1.79896 A46 2.02244 -0.00054 -0.00847 -0.00282 -0.01126 2.01118 A47 2.01773 -0.00036 -0.00514 -0.00137 -0.00643 2.01129 A48 1.85432 0.00025 0.00250 0.00147 0.00453 1.85885 A49 1.98895 -0.00045 -0.00769 -0.00568 -0.01337 1.97558 A50 1.99154 -0.00064 -0.01145 -0.00758 -0.01903 1.97251 D1 -3.10785 0.00021 -0.00231 0.01294 0.01063 -3.09722 D2 -0.99079 0.00006 -0.00542 0.01098 0.00551 -0.98528 D3 1.11522 0.00020 -0.00316 0.00958 0.00641 1.12163 D4 -1.01666 0.00009 0.00497 0.00467 0.00976 -1.00690 D5 1.10040 -0.00006 0.00186 0.00271 0.00464 1.10504 D6 -3.07677 0.00008 0.00412 0.00131 0.00554 -3.07123 D7 1.12654 0.00009 -0.00080 0.01037 0.00951 1.13606 D8 -3.03958 -0.00006 -0.00391 0.00840 0.00439 -3.03519 D9 -0.93357 0.00008 -0.00165 0.00700 0.00530 -0.92827 D10 -3.07101 0.00026 0.01650 0.01411 0.03058 -3.04044 D11 1.08229 -0.00002 0.01167 0.01801 0.02975 1.11205 D12 -1.02422 0.00017 0.01113 0.01717 0.02826 -0.99596 D13 1.07183 -0.00029 -0.01272 0.00162 -0.01121 1.06062 D14 -3.12959 0.00008 -0.00047 -0.00340 -0.00394 -3.13352 D15 -1.04737 -0.00012 -0.00155 -0.00370 -0.00530 -1.05267 D16 0.94859 0.00022 0.02003 -0.00681 0.01314 0.96172 D17 -1.15564 0.00063 0.03208 -0.01114 0.02093 -1.13471 D18 2.99613 0.00034 0.02709 -0.00236 0.02465 3.02078 D19 -1.13918 -0.00005 0.01825 -0.00817 0.01005 -1.12913 D20 3.03978 0.00036 0.03030 -0.01250 0.01784 3.05762 D21 0.90836 0.00007 0.02531 -0.00372 0.02156 0.92992 D22 2.98592 0.00004 0.02153 -0.00052 0.02093 3.00686 D23 0.88170 0.00045 0.03358 -0.00485 0.02872 0.91042 D24 -1.24972 0.00016 0.02859 0.00393 0.03245 -1.21727 D25 2.99840 -0.00014 -0.03639 -0.04701 -0.08322 2.91518 D26 -1.20625 -0.00029 -0.03993 -0.04513 -0.08521 -1.29146 D27 0.93393 -0.00027 -0.04147 -0.05077 -0.09227 0.84166 D28 -0.94949 -0.00005 -0.02917 0.00504 -0.02401 -0.97350 D29 3.12882 -0.00006 -0.01530 0.00066 -0.01464 3.11418 D30 1.05201 0.00015 -0.02326 0.00777 -0.01552 1.03649 D31 1.17300 -0.00018 -0.03720 0.00978 -0.02728 1.14572 D32 -1.03187 -0.00020 -0.02333 0.00541 -0.01791 -1.04978 D33 -3.10868 0.00002 -0.03128 0.01252 -0.01879 -3.12748 D34 -3.01631 -0.00010 -0.03493 0.00392 -0.03086 -3.04717 D35 1.06200 -0.00011 -0.02106 -0.00046 -0.02148 1.04051 D36 -1.01482 0.00010 -0.02902 0.00666 -0.02236 -1.03718 D37 -1.13352 -0.00011 -0.03512 -0.03560 -0.07095 -1.20447 D38 3.05330 -0.00025 -0.02746 -0.04036 -0.06762 2.98568 D39 0.98835 -0.00009 -0.03050 -0.04114 -0.07162 0.91674 D40 -1.33699 0.00065 0.02298 0.00977 0.03262 -1.30437 D41 0.93553 0.00007 0.01817 0.00142 0.01949 0.95502 D42 2.88329 0.00025 0.02040 0.00015 0.02040 2.90369 D43 0.82309 0.00053 0.01493 0.01265 0.02756 0.85065 D44 3.09561 -0.00004 0.01013 0.00430 0.01443 3.11004 D45 -1.23982 0.00013 0.01235 0.00303 0.01534 -1.22448 D46 2.95355 0.00043 0.01622 0.00854 0.02483 2.97839 D47 -1.05711 -0.00014 0.01141 0.00019 0.01170 -1.04541 D48 0.89065 0.00004 0.01364 -0.00108 0.01261 0.90326 D49 -2.93718 -0.00013 0.01275 0.01713 0.02961 -2.90757 D50 1.14808 0.00037 0.03017 0.01459 0.04492 1.19300 D51 -0.92948 0.00008 0.02577 0.01373 0.03962 -0.88986 D52 -2.83643 -0.00015 -0.04206 -0.02188 -0.06402 -2.90045 D53 -0.73612 -0.00013 -0.03754 -0.02641 -0.06407 -0.80018 D54 1.31040 -0.00021 -0.03127 -0.02954 -0.06094 1.24946 D55 1.22159 0.00002 -0.03762 -0.01478 -0.05223 1.16935 D56 -2.96129 0.00003 -0.03309 -0.01931 -0.05228 -3.01356 D57 -0.91477 -0.00004 -0.02682 -0.02243 -0.04915 -0.96392 D58 -0.75187 0.00001 -0.04068 -0.01227 -0.05293 -0.80480 D59 1.34844 0.00002 -0.03616 -0.01680 -0.05298 1.29546 D60 -2.88822 -0.00005 -0.02989 -0.01993 -0.04985 -2.93808 D61 -0.99003 0.00007 -0.00232 -0.00463 -0.00687 -0.99690 D62 1.29481 -0.00071 -0.00698 -0.01234 -0.01928 1.27553 D63 -2.99068 -0.00025 -0.00350 -0.00937 -0.01279 -3.00347 D64 -3.13768 -0.00007 -0.00623 -0.00977 -0.01598 3.12952 D65 1.09203 0.00004 -0.01995 -0.00150 -0.02156 1.07047 D66 -1.00428 -0.00009 -0.01661 -0.00882 -0.02533 -1.02961 D67 2.83972 -0.00081 -0.04258 -0.04759 -0.09015 2.74957 D68 0.66783 -0.00081 -0.03882 -0.04828 -0.08747 0.58036 D69 -1.24688 -0.00114 -0.04642 -0.04730 -0.09337 -1.34025 D70 -2.88876 -0.00097 -0.04382 -0.05394 -0.09750 -2.98626 D71 1.25284 -0.00176 -0.04712 -0.06399 -0.11124 1.14160 D72 -1.01465 -0.00107 -0.03637 -0.06120 -0.09771 -1.11235 D73 2.80350 0.00163 0.05066 0.06881 0.11928 2.92278 D74 -1.30844 0.00189 0.05125 0.07680 0.12816 -1.18028 D75 0.96175 0.00110 0.03859 0.07318 0.11186 1.07361 Item Value Threshold Converged? Maximum Force 0.003258 0.002500 NO RMS Force 0.000553 0.001667 YES Maximum Displacement 0.312018 0.010000 NO RMS Displacement 0.051873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533398 0.000000 3 C 2.492326 1.549425 0.000000 4 C 2.849032 2.502064 1.528755 0.000000 5 C 2.396285 2.935426 2.547496 1.546836 0.000000 6 C 3.093450 3.822667 3.251146 2.600136 1.530108 7 O 1.421123 2.396610 3.742179 4.140321 3.617889 8 O 2.406745 1.416875 2.448495 2.953466 3.523172 9 O 2.947127 2.454971 1.424747 2.406372 2.980735 10 O 4.168024 3.754648 2.402082 1.421708 2.478037 11 O 1.406174 2.441216 2.876515 2.425823 1.437380 12 O 3.774028 4.852130 4.557346 3.789445 2.382232 13 P 2.671798 3.945943 5.157241 5.356282 4.449427 14 O 3.887513 4.912687 6.281683 6.658972 5.876180 15 O 2.858277 4.286819 5.158609 5.364353 4.279047 16 O 3.269341 4.577253 5.610637 5.367117 4.267170 17 H 1.094646 2.142635 2.735314 3.250067 2.683559 18 H 2.145357 1.102111 2.181547 3.458450 3.900525 19 H 3.452001 2.179800 1.101213 2.144493 3.483939 20 H 3.156280 2.658808 2.106190 1.097747 2.133801 21 H 3.265755 3.835149 3.467255 2.159333 1.096134 22 H 3.995667 4.433445 3.497306 2.722944 2.140461 23 H 2.820203 3.534167 3.068008 2.961679 2.176696 24 H 3.236617 1.945741 2.714561 3.440516 4.290375 25 H 3.387933 2.688658 1.960216 3.246136 3.888495 26 H 4.708604 4.430263 3.229321 1.946067 2.699428 27 H 4.466207 5.532251 5.156168 4.509936 3.223056 28 H 3.776674 5.236894 6.053193 6.149822 4.936933 29 H 4.098618 5.479823 6.447252 6.133997 4.902863 6 7 8 9 10 6 C 0.000000 7 O 4.332777 0.000000 8 O 4.759400 2.758517 0.000000 9 O 2.962908 4.251000 3.694090 0.000000 10 O 2.975768 5.516435 4.233398 2.801964 0.000000 11 O 2.489178 2.294376 2.886856 3.475055 3.702129 12 O 1.428931 4.712879 5.667992 4.327705 4.203984 13 P 4.883695 1.601715 4.303917 5.460925 6.677883 14 O 6.314444 2.580359 5.131206 6.584421 8.012328 15 O 4.173944 2.501394 5.078993 5.041531 6.497746 16 O 4.880264 2.525989 4.647396 6.107995 6.649474 17 H 2.797486 2.051328 3.334296 2.616671 4.359138 18 H 4.544148 2.658738 2.083166 2.659550 4.568161 19 H 4.238614 4.556467 2.661212 2.078947 2.631596 20 H 3.492888 4.208398 2.534192 3.318288 2.082727 21 H 2.116698 4.289123 4.128778 4.009204 2.805848 22 H 1.098033 5.316400 5.343222 3.092325 2.529551 23 H 1.095645 4.049765 4.709102 2.409997 3.433344 24 H 5.479916 3.563865 0.969800 3.957418 4.540809 25 H 3.859503 4.517309 3.939588 0.970311 3.627900 26 H 3.285916 5.993032 4.712475 3.730488 0.970294 27 H 1.946681 5.396305 6.470969 4.679451 4.751386 28 H 4.687989 3.382240 5.993179 5.876948 7.226289 29 H 5.329139 3.396860 5.609123 6.840201 7.349178 11 12 13 14 15 11 O 0.000000 12 O 2.936389 0.000000 13 P 3.101283 4.808408 0.000000 14 O 4.502722 6.240953 1.472687 0.000000 15 O 3.274687 3.967961 1.637734 2.628170 0.000000 16 O 2.966912 4.519082 1.624254 2.616651 2.613766 17 H 2.069154 3.490318 2.907993 4.088110 2.481039 18 H 3.360740 5.582336 4.157175 4.878078 4.438753 19 H 3.849796 5.578072 6.063821 7.088889 6.183299 20 H 2.625077 4.489163 5.478624 6.710938 5.793662 21 H 1.998576 2.465947 4.943249 6.382397 4.880174 22 H 3.398946 2.098252 5.966310 7.391505 5.244633 23 H 2.741665 2.098204 4.627778 5.963920 3.735221 24 H 3.811533 6.497837 5.132876 5.825897 5.903043 25 H 4.188867 5.176296 5.766342 6.731370 5.365788 26 H 3.978947 4.284188 7.062198 8.436083 6.939791 27 H 3.807736 0.969068 5.387122 6.760115 4.302264 28 H 4.002228 4.205547 2.206153 2.929924 0.967770 29 H 3.721968 4.722052 2.192372 2.930303 2.831462 16 17 18 19 20 16 O 0.000000 17 H 3.748673 0.000000 18 H 5.112316 2.400710 0.000000 19 H 6.524324 3.759857 2.575771 0.000000 20 H 5.321607 3.846655 3.693611 2.402515 0.000000 21 H 4.392505 3.666012 4.866524 4.270577 2.383199 22 H 5.934266 3.706282 5.146356 4.310816 3.682871 23 H 4.982958 2.177525 4.020361 4.089760 3.935563 24 H 5.570628 4.044913 2.254896 2.534899 2.988205 25 H 6.615649 2.990427 2.490865 2.281990 4.036940 26 H 6.812382 4.994247 5.340883 3.444520 2.265936 27 H 5.224150 3.982683 6.155094 6.166536 5.311068 28 H 2.853464 3.383294 5.405237 7.098869 6.587522 29 H 0.968549 4.426593 5.991495 7.400299 6.140123 21 22 23 24 25 21 H 0.000000 22 H 2.515974 0.000000 23 H 3.037546 1.768363 0.000000 24 H 4.909964 5.953359 5.372565 0.000000 25 H 4.936335 4.005919 3.160532 4.030925 0.000000 26 H 2.629308 2.777757 3.980421 5.068813 4.584071 27 H 3.372817 2.339076 2.325537 7.269143 5.467763 28 H 5.415911 5.741497 4.316154 6.838428 6.226299 29 H 4.933580 6.380423 5.456762 6.536556 7.367270 26 27 28 29 26 H 0.000000 27 H 4.873108 0.000000 28 H 7.607176 4.416678 0.000000 29 H 7.463743 5.327986 2.732746 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 6 0 0.171340 -0.544108 0.248972 2 6 0 -0.763133 -1.758388 0.308935 3 6 0 -2.212575 -1.235892 0.472750 4 6 0 -2.512817 -0.256137 -0.661722 5 6 0 -1.483325 0.897178 -0.713817 6 6 0 -1.637301 1.962421 0.373740 7 8 0 1.497530 -1.009771 0.039286 8 8 0 -0.623007 -2.515266 -0.880618 9 8 0 -2.381953 -0.569447 1.720574 10 8 0 -3.854128 0.198237 -0.536495 11 8 0 -0.163680 0.333596 -0.797318 12 8 0 -0.839927 3.082226 -0.016226 13 15 0 2.792693 -0.067465 0.049419 14 8 0 4.050874 -0.778943 0.331527 15 8 0 2.358978 1.052236 1.163122 16 8 0 2.722661 0.668835 -1.396665 17 1 0 0.129755 -0.035501 1.217393 18 1 0 -0.484294 -2.356212 1.191830 19 1 0 -2.917663 -2.078136 0.394342 20 1 0 -2.379657 -0.830991 -1.587389 21 1 0 -1.596693 1.418352 -1.671437 22 1 0 -2.700941 2.226991 0.439693 23 1 0 -1.335435 1.569792 1.351062 24 1 0 -1.055301 -3.371720 -0.738778 25 1 0 -2.329297 -1.229890 2.429479 26 1 0 -4.089597 0.639523 -1.367934 27 1 0 -0.948338 3.759039 0.668802 28 1 0 2.972352 1.799242 1.211416 29 1 0 3.332790 1.417427 -1.470412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7773264 0.3294967 0.2740143 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1490.6984704031 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) = -1254.82582195 A.U. after 12 cycles Convg = 0.4428D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005295526 RMS 0.000843948 Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 4.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00256 0.00370 0.00540 0.00973 0.01228 Eigenvalues --- 0.01327 0.01351 0.01364 0.01744 0.02493 Eigenvalues --- 0.03169 0.03456 0.04411 0.04647 0.04885 Eigenvalues --- 0.05171 0.05285 0.05406 0.05472 0.05744 Eigenvalues --- 0.05939 0.05983 0.06244 0.06405 0.06780 Eigenvalues --- 0.06952 0.07311 0.07351 0.09309 0.10017 Eigenvalues --- 0.10985 0.11186 0.13813 0.14228 0.14754 Eigenvalues --- 0.14981 0.15512 0.15996 0.16000 0.16007 Eigenvalues --- 0.16020 0.16152 0.16424 0.16744 0.18491 Eigenvalues --- 0.19647 0.20026 0.21708 0.22213 0.22399 Eigenvalues --- 0.23793 0.25273 0.26229 0.26531 0.26938 Eigenvalues --- 0.28781 0.29421 0.34179 0.34297 0.34396 Eigenvalues --- 0.34427 0.34516 0.34740 0.35485 0.36975 Eigenvalues --- 0.40096 0.41197 0.41373 0.41618 0.42550 Eigenvalues --- 0.48890 0.51106 0.51217 0.51363 0.51880 Eigenvalues --- 0.59835 0.76966 0.84506 0.92644 0.98738 Eigenvalues --- 1.042951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33382 0.61094 -0.57766 -0.14683 -0.26115 DIIS coeff's: -0.01659 0.00962 0.04785 Cosine: 0.648 > 0.490 Length: 1.380 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06025498 RMS(Int)= 0.00343364 Iteration 2 RMS(Cart)= 0.00408028 RMS(Int)= 0.00014224 Iteration 3 RMS(Cart)= 0.00003259 RMS(Int)= 0.00013967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013967 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89770 -0.00033 0.00238 -0.00477 -0.00232 2.89538 R2 2.68553 -0.00099 0.00523 -0.00076 0.00448 2.69001 R3 2.65728 -0.00071 0.00277 0.00070 0.00358 2.66086 R4 2.06858 0.00034 -0.00218 -0.00025 -0.00243 2.06615 R5 2.92799 -0.00038 0.00229 -0.00327 -0.00104 2.92695 R6 2.67751 0.00038 0.00145 0.00338 0.00483 2.68233 R7 2.08269 0.00015 -0.00227 -0.00082 -0.00309 2.07960 R8 2.88893 0.00002 0.00157 -0.00305 -0.00159 2.88734 R9 2.69238 0.00017 0.00036 0.00342 0.00378 2.69616 R10 2.08099 0.00024 -0.00226 -0.00034 -0.00260 2.07839 R11 2.92310 0.00109 -0.00236 0.00067 -0.00175 2.92134 R12 2.68664 -0.00004 0.00052 0.00248 0.00300 2.68964 R13 2.07444 0.00027 -0.00149 -0.00011 -0.00159 2.07285 R14 2.89149 -0.00084 0.00453 -0.00231 0.00223 2.89371 R15 2.71625 -0.00098 0.00651 -0.00115 0.00542 2.72167 R16 2.07139 0.00030 -0.00144 0.00035 -0.00108 2.07031 R17 2.70029 -0.00113 0.00201 0.00072 0.00273 2.70302 R18 2.07498 0.00040 -0.00165 -0.00025 -0.00190 2.07308 R19 2.07047 -0.00045 0.00023 -0.00095 -0.00072 2.06975 R20 3.02680 -0.00178 -0.00034 -0.00560 -0.00594 3.02087 R21 1.83266 -0.00052 0.00094 -0.00134 -0.00040 1.83225 R22 1.83362 -0.00051 0.00082 -0.00119 -0.00036 1.83326 R23 1.83359 -0.00034 0.00101 -0.00082 0.00019 1.83378 R24 1.83127 -0.00022 0.00128 -0.00051 0.00077 1.83204 R25 2.78297 0.00169 -0.00398 0.00361 -0.00037 2.78260 R26 3.09487 -0.00530 0.01372 -0.00129 0.01243 3.10730 R27 3.06940 -0.00402 0.01146 0.00015 0.01161 3.08101 R28 1.82882 0.00170 -0.00537 0.00039 -0.00497 1.82385 R29 1.83029 0.00153 -0.00429 0.00120 -0.00309 1.82720 A1 1.89125 -0.00105 0.00732 -0.00032 0.00704 1.89829 A2 1.95863 0.00007 -0.00075 -0.00235 -0.00326 1.95537 A3 1.88619 0.00092 -0.00628 0.00185 -0.00442 1.88177 A4 1.89344 -0.00026 -0.00055 -0.00132 -0.00183 1.89161 A5 1.89466 0.00032 -0.00215 0.00219 0.00000 1.89466 A6 1.93821 -0.00002 0.00254 0.00009 0.00272 1.94093 A7 1.88303 0.00039 -0.00241 -0.00086 -0.00356 1.87947 A8 1.90701 -0.00100 0.00590 -0.00119 0.00473 1.91174 A9 1.88251 0.00020 0.00215 0.00369 0.00595 1.88846 A10 1.94058 0.00041 -0.00441 -0.00362 -0.00791 1.93268 A11 1.91230 -0.00039 0.00168 -0.00024 0.00161 1.91390 A12 1.93669 0.00038 -0.00276 0.00235 -0.00052 1.93617 A13 1.89799 -0.00113 0.00136 -0.00309 -0.00223 1.89576 A14 1.94072 -0.00006 -0.00058 -0.00041 -0.00102 1.93970 A15 1.91083 0.00034 0.00180 -0.00158 0.00043 1.91127 A16 1.90372 0.00097 -0.00607 0.00147 -0.00454 1.89918 A17 1.88765 0.00015 0.00412 0.00213 0.00646 1.89411 A18 1.92197 -0.00027 -0.00041 0.00151 0.00104 1.92301 A19 1.95209 0.00127 -0.00919 0.00298 -0.00671 1.94538 A20 1.90154 -0.00090 0.00538 -0.00137 0.00403 1.90557 A21 1.84038 -0.00048 0.00640 -0.00269 0.00381 1.84418 A22 1.97424 0.00025 -0.00651 0.00261 -0.00368 1.97056 A23 1.85596 -0.00061 0.00518 0.00060 0.00595 1.86191 A24 1.93487 0.00045 -0.00036 -0.00252 -0.00299 1.93188 A25 2.01326 0.00131 0.00030 -0.00225 -0.00189 2.01137 A26 1.89721 -0.00096 0.00021 -0.00011 -0.00022 1.89699 A27 1.89135 -0.00011 0.00034 0.00147 0.00190 1.89325 A28 1.98958 -0.00006 -0.00133 -0.00025 -0.00152 1.98806 A29 1.85410 -0.00071 0.00116 0.00136 0.00245 1.85656 A30 1.80352 0.00046 -0.00058 0.00023 -0.00025 1.80327 A31 1.87072 -0.00029 0.00153 -0.00047 0.00102 1.87174 A32 1.88380 -0.00099 0.00931 -0.00363 0.00570 1.88950 A33 1.93564 0.00117 -0.00682 0.00190 -0.00496 1.93069 A34 1.94777 0.00044 -0.00263 -0.00025 -0.00278 1.94499 A35 1.95037 -0.00022 -0.00426 0.00179 -0.00247 1.94789 A36 1.87512 -0.00011 0.00293 0.00050 0.00361 1.87873 A37 2.16625 0.00118 -0.01531 0.00333 -0.01198 2.15427 A38 1.88061 0.00052 -0.00257 -0.00045 -0.00302 1.87758 A39 1.89129 -0.00077 0.00434 -0.00324 0.00110 1.89239 A40 1.87426 0.00023 -0.00244 -0.00158 -0.00403 1.87024 A41 2.00451 0.00018 0.00403 0.00098 0.00470 2.00921 A42 1.86709 0.00050 -0.00249 -0.00111 -0.00360 1.86350 A43 1.99086 0.00074 0.00629 0.01219 0.01829 2.00916 A44 1.76439 -0.00029 0.00763 -0.00074 0.00717 1.77156 A45 1.79896 -0.00122 -0.00118 -0.00721 -0.00806 1.79091 A46 2.01118 0.00029 -0.00906 -0.00389 -0.01292 1.99826 A47 2.01129 0.00007 -0.00491 -0.00359 -0.00837 2.00292 A48 1.85885 0.00022 0.00206 0.00307 0.00582 1.86467 A49 1.97558 -0.00039 -0.01586 -0.00506 -0.02092 1.95465 A50 1.97251 -0.00033 -0.02122 -0.00638 -0.02760 1.94491 D1 -3.09722 0.00015 0.00222 -0.00612 -0.00387 -3.10110 D2 -0.98528 0.00030 -0.00104 -0.01172 -0.01282 -0.99811 D3 1.12163 0.00029 0.00028 -0.00737 -0.00706 1.11457 D4 -1.00690 -0.00082 0.00577 -0.00942 -0.00352 -1.01042 D5 1.10504 -0.00068 0.00252 -0.01502 -0.01247 1.09257 D6 -3.07123 -0.00068 0.00384 -0.01066 -0.00670 -3.07793 D7 1.13606 -0.00016 0.00428 -0.00954 -0.00526 1.13080 D8 -3.03519 -0.00002 0.00103 -0.01514 -0.01421 -3.04940 D9 -0.92827 -0.00002 0.00235 -0.01079 -0.00845 -0.93672 D10 -3.04044 -0.00028 0.02442 0.02409 0.04842 -2.99202 D11 1.11205 0.00042 0.02121 0.02793 0.04923 1.16128 D12 -0.99596 0.00041 0.01972 0.02730 0.04703 -0.94894 D13 1.06062 0.00094 -0.01030 0.00168 -0.00871 1.05191 D14 -3.13352 -0.00049 -0.00210 -0.00104 -0.00317 -3.13669 D15 -1.05267 -0.00027 -0.00355 0.00088 -0.00269 -1.05536 D16 0.96172 -0.00044 0.01188 0.00801 0.01986 0.98158 D17 -1.13471 -0.00087 0.01907 0.00844 0.02753 -1.10718 D18 3.02078 -0.00072 0.01878 0.00787 0.02660 3.04738 D19 -1.12913 0.00029 0.00881 0.01217 0.02096 -1.10817 D20 3.05762 -0.00014 0.01600 0.01260 0.02863 3.08625 D21 0.92992 0.00001 0.01571 0.01203 0.02770 0.95762 D22 3.00686 -0.00019 0.01408 0.01180 0.02583 3.03268 D23 0.91042 -0.00062 0.02127 0.01222 0.03349 0.94392 D24 -1.21727 -0.00047 0.02097 0.01166 0.03256 -1.18471 D25 2.91518 -0.00022 -0.06517 -0.05314 -0.11815 2.79703 D26 -1.29146 -0.00012 -0.06707 -0.05719 -0.12440 -1.41586 D27 0.84166 -0.00007 -0.06979 -0.05837 -0.12818 0.71348 D28 -0.97350 0.00046 -0.01794 -0.00036 -0.01819 -0.99169 D29 3.11418 -0.00010 -0.00687 -0.00485 -0.01165 3.10253 D30 1.03649 0.00008 -0.01254 0.00028 -0.01229 1.02420 D31 1.14572 0.00028 -0.02177 -0.00187 -0.02354 1.12218 D32 -1.04978 -0.00028 -0.01069 -0.00635 -0.01700 -1.06678 D33 -3.12748 -0.00009 -0.01636 -0.00123 -0.01764 3.13807 D34 -3.04717 0.00060 -0.02330 0.00205 -0.02113 -3.06830 D35 1.04051 0.00004 -0.01222 -0.00243 -0.01459 1.02592 D36 -1.03718 0.00023 -0.01790 0.00269 -0.01523 -1.05241 D37 -1.20447 -0.00044 -0.05780 -0.04201 -0.09999 -1.30447 D38 2.98568 0.00038 -0.05500 -0.03887 -0.09369 2.89199 D39 0.91674 -0.00024 -0.05616 -0.04325 -0.09942 0.81731 D40 -1.30437 -0.00033 0.01157 -0.00425 0.00718 -1.29719 D41 0.95502 -0.00018 0.01002 -0.00656 0.00333 0.95835 D42 2.90369 -0.00017 0.00964 -0.00561 0.00387 2.90756 D43 0.85065 -0.00034 0.00630 -0.00176 0.00456 0.85521 D44 3.11004 -0.00020 0.00474 -0.00407 0.00071 3.11075 D45 -1.22448 -0.00019 0.00436 -0.00312 0.00125 -1.22322 D46 2.97839 -0.00005 0.00549 -0.00290 0.00264 2.98103 D47 -1.04541 0.00010 0.00393 -0.00521 -0.00120 -1.04661 D48 0.90326 0.00010 0.00355 -0.00427 -0.00066 0.90260 D49 -2.90757 0.00065 0.02981 0.01788 0.04745 -2.86012 D50 1.19300 -0.00050 0.04249 0.01315 0.05577 1.24877 D51 -0.88986 -0.00020 0.04022 0.01240 0.05273 -0.83713 D52 -2.90045 0.00023 -0.02722 0.01622 -0.01106 -2.91151 D53 -0.80018 0.00005 -0.02424 0.01366 -0.01065 -0.81084 D54 1.24946 -0.00002 -0.01873 0.01317 -0.00568 1.24378 D55 1.16935 0.00046 -0.02640 0.01866 -0.00763 1.16172 D56 -3.01356 0.00029 -0.02343 0.01610 -0.00723 -3.02080 D57 -0.96392 0.00022 -0.01792 0.01561 -0.00226 -0.96618 D58 -0.80480 0.00038 -0.02574 0.01767 -0.00805 -0.81285 D59 1.29546 0.00020 -0.02277 0.01512 -0.00765 1.28782 D60 -2.93808 0.00013 -0.01726 0.01462 -0.00267 -2.94075 D61 -0.99690 0.00020 -0.00054 0.00730 0.00684 -0.99006 D62 1.27553 0.00111 -0.00113 0.00392 0.00283 1.27837 D63 -3.00347 0.00051 -0.00076 0.00557 0.00489 -2.99858 D64 3.12952 -0.00068 -0.01534 -0.00595 -0.02130 3.10822 D65 1.07047 0.00044 -0.02604 -0.00112 -0.02727 1.04320 D66 -1.02961 0.00043 -0.02554 -0.00283 -0.02825 -1.05786 D67 2.74957 -0.00000 -0.07089 -0.05467 -0.12546 2.62411 D68 0.58036 -0.00056 -0.06810 -0.05602 -0.12463 0.45573 D69 -1.34025 -0.00035 -0.07420 -0.05694 -0.13072 -1.47097 D70 -2.98626 -0.00047 -0.07113 -0.07503 -0.14594 -3.13220 D71 1.14160 -0.00134 -0.07879 -0.08742 -0.16633 0.97528 D72 -1.11235 -0.00183 -0.06791 -0.08222 -0.15024 -1.26260 D73 2.92278 0.00147 0.08371 0.09953 0.18302 3.10580 D74 -1.18028 0.00155 0.08749 0.10742 0.19507 -0.98520 D75 1.07361 0.00217 0.07424 0.10204 0.17634 1.24995 Item Value Threshold Converged? Maximum Force 0.005296 0.002500 NO RMS Force 0.000844 0.001667 YES Maximum Displacement 0.473416 0.010000 NO RMS Displacement 0.061052 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532170 0.000000 3 C 2.487660 1.548875 0.000000 4 C 2.852911 2.498937 1.527914 0.000000 5 C 2.403896 2.934450 2.540240 1.545907 0.000000 6 C 3.102245 3.822647 3.237672 2.598791 1.531286 7 O 1.423494 2.403545 3.744799 4.145684 3.625074 8 O 2.411790 1.419430 2.443459 2.930998 3.509493 9 O 2.925633 2.455267 1.426748 2.403381 2.954598 10 O 4.174676 3.755695 2.406097 1.423294 2.475536 11 O 1.408068 2.439052 2.870466 2.427150 1.440246 12 O 3.775897 4.848565 4.543933 3.791694 2.385231 13 P 2.662539 3.941515 5.143500 5.362244 4.459884 14 O 3.871549 4.909963 6.258942 6.670382 5.887727 15 O 2.813876 4.256481 5.089973 5.284945 4.186761 16 O 3.326714 4.622104 5.680287 5.469951 4.390723 17 H 1.093360 2.137324 2.723117 3.254343 2.694662 18 H 2.147539 1.100477 2.181032 3.456459 3.904580 19 H 3.448324 2.178613 1.099835 2.147549 3.481125 20 H 3.159534 2.652208 2.107778 1.096903 2.136921 21 H 3.270826 3.832285 3.462547 2.159515 1.095561 22 H 4.009006 4.440978 3.495229 2.730588 2.145002 23 H 2.824660 3.528887 3.044329 2.953362 2.173877 24 H 3.224996 1.945799 2.765816 3.491197 4.322905 25 H 3.426647 2.736250 1.962583 3.236404 3.883399 26 H 4.721227 4.421548 3.225524 1.944807 2.719093 27 H 4.478145 5.534829 5.141784 4.507885 3.224426 28 H 3.765203 5.220755 6.018457 6.139637 4.936449 29 H 4.194473 5.549180 6.569015 6.311821 5.122155 6 7 8 9 10 6 C 0.000000 7 O 4.342571 0.000000 8 O 4.750116 2.779704 0.000000 9 O 2.922468 4.237378 3.693866 0.000000 10 O 2.972026 5.524346 4.211778 2.812088 0.000000 11 O 2.491319 2.296323 2.883150 3.446390 3.703580 12 O 1.430376 4.713582 5.659560 4.282255 4.205813 13 P 4.880757 1.598574 4.335105 5.408820 6.682104 14 O 6.283148 2.592662 5.205882 6.496279 8.014495 15 O 4.069979 2.511482 5.070306 4.939530 6.410481 16 O 5.008625 2.520271 4.690751 6.154419 6.761846 17 H 2.812702 2.052406 3.335868 2.583514 4.367703 18 H 4.553486 2.667330 2.083765 2.673784 4.571875 19 H 4.221869 4.562456 2.665150 2.080366 2.634453 20 H 3.494964 4.213108 2.503687 3.318088 2.081362 21 H 2.119173 4.292306 4.110357 3.986207 2.803306 22 H 1.097027 5.329628 5.336784 3.071062 2.534321 23 H 1.095266 4.058409 4.698840 2.355311 3.425377 24 H 5.508311 3.530671 0.969587 4.002597 4.604146 25 H 3.836639 4.574232 3.980799 0.970118 3.598516 26 H 3.323043 6.002526 4.667049 3.744535 0.970394 27 H 1.945790 5.410848 6.467858 4.633419 4.743565 28 H 4.674869 3.385510 6.004817 5.797039 7.212210 29 H 5.577676 3.389967 5.657498 6.950457 7.552279 11 12 13 14 15 11 O 0.000000 12 O 2.935166 0.000000 13 P 3.114223 4.801177 0.000000 14 O 4.528114 6.206490 1.472490 0.000000 15 O 3.196007 3.843961 1.644313 2.622885 0.000000 16 O 3.072917 4.650857 1.630400 2.614821 2.629653 17 H 2.071691 3.497041 2.876963 4.014836 2.429640 18 H 3.361545 5.586791 4.144421 4.847754 4.440037 19 H 3.851330 5.564982 6.055538 7.076671 6.120635 20 H 2.631212 4.497065 5.497965 6.756964 5.726019 21 H 2.000397 2.474479 4.962662 6.417838 4.782731 22 H 3.404044 2.096799 5.963895 7.359952 5.140568 23 H 2.739223 2.097459 4.611644 5.900718 3.644008 24 H 3.821997 6.517906 5.105326 5.820482 5.862341 25 H 4.205690 5.155271 5.781930 6.706107 5.350871 26 H 3.992450 4.332279 7.084368 8.463547 6.869059 27 H 3.812731 0.969475 5.389161 6.720221 4.200659 28 H 4.006448 4.193424 2.196340 2.845283 0.965139 29 H 3.895151 5.000565 2.178380 2.833714 2.906092 16 17 18 19 20 16 O 0.000000 17 H 3.808210 0.000000 18 H 5.135893 2.402740 0.000000 19 H 6.595043 3.741912 2.562623 0.000000 20 H 5.420990 3.849193 3.682948 2.415717 0.000000 21 H 4.526410 3.675771 4.867148 4.273972 2.388676 22 H 6.064426 3.725088 5.163024 4.303111 3.691464 23 H 5.092453 2.190102 4.027377 4.057996 3.929461 24 H 5.567863 4.029290 2.215190 2.612443 3.040627 25 H 6.711639 3.020441 2.564763 2.253135 4.034057 26 H 6.944656 5.018076 5.333914 3.431242 2.244152 27 H 5.363685 4.002033 6.169137 6.147393 5.314234 28 H 2.920508 3.354188 5.388811 7.062548 6.590489 29 H 0.966913 4.540687 6.026522 7.514242 6.300398 21 22 23 24 25 21 H 0.000000 22 H 2.519501 0.000000 23 H 3.036733 1.769585 0.000000 24 H 4.945052 6.000292 5.385669 0.000000 25 H 4.927933 3.976427 3.134959 4.096668 0.000000 26 H 2.650905 2.828978 4.008283 5.106131 4.558595 27 H 3.375376 2.325215 2.331815 7.292013 5.442694 28 H 5.426886 5.723478 4.290821 6.806107 6.208816 29 H 5.176160 6.634028 5.673544 6.530979 7.514643 26 27 28 29 26 H 0.000000 27 H 4.913181 0.000000 28 H 7.626570 4.416563 0.000000 29 H 7.698274 5.619984 2.872691 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 6 0 0.175857 -0.549760 0.233595 2 6 0 -0.762081 -1.758738 0.312272 3 6 0 -2.203771 -1.224408 0.499442 4 6 0 -2.522508 -0.268125 -0.648796 5 6 0 -1.496965 0.886132 -0.724839 6 6 0 -1.642161 1.960961 0.356132 7 8 0 1.502530 -1.013439 0.007157 8 8 0 -0.658761 -2.518146 -0.882470 9 8 0 -2.335641 -0.521311 1.733895 10 8 0 -3.863556 0.190155 -0.517133 11 8 0 -0.174312 0.323193 -0.814255 12 8 0 -0.840816 3.076052 -0.044361 13 15 0 2.788404 -0.065368 0.063084 14 8 0 4.035387 -0.727486 0.481245 15 8 0 2.275187 1.123834 1.076085 16 8 0 2.824522 0.574316 -1.436151 17 1 0 0.145806 -0.039563 1.200152 18 1 0 -0.473960 -2.360960 1.187124 19 1 0 -2.914029 -2.063357 0.462878 20 1 0 -2.402512 -0.856858 -1.566506 21 1 0 -1.619521 1.396656 -1.686401 22 1 0 -2.702075 2.234396 0.428819 23 1 0 -1.332207 1.571252 1.331664 24 1 0 -0.995890 -3.407525 -0.694194 25 1 0 -2.358358 -1.169684 2.455162 26 1 0 -4.119824 0.574454 -1.370542 27 1 0 -0.961739 3.763441 0.628511 28 1 0 2.950867 1.799476 1.211940 29 1 0 3.550841 1.205067 -1.533796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7786378 0.3288045 0.2742281 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1490.3926987918 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) = -1254.82689401 A.U. after 12 cycles Convg = 0.5121D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010069594 RMS 0.001551601 Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 5.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00264 0.00543 0.00993 0.01225 Eigenvalues --- 0.01329 0.01356 0.01367 0.01652 0.02491 Eigenvalues --- 0.03168 0.03432 0.04414 0.04662 0.04918 Eigenvalues --- 0.05196 0.05330 0.05436 0.05473 0.05775 Eigenvalues --- 0.05927 0.05969 0.06260 0.06411 0.06802 Eigenvalues --- 0.06942 0.07328 0.07406 0.09312 0.09957 Eigenvalues --- 0.10980 0.11199 0.13805 0.14342 0.14770 Eigenvalues --- 0.14922 0.15503 0.16000 0.16005 0.16015 Eigenvalues --- 0.16061 0.16153 0.16424 0.16698 0.18461 Eigenvalues --- 0.19664 0.20127 0.21703 0.22226 0.22415 Eigenvalues --- 0.23684 0.25694 0.26207 0.26727 0.26971 Eigenvalues --- 0.28737 0.30100 0.34185 0.34296 0.34400 Eigenvalues --- 0.34427 0.34521 0.34759 0.35533 0.36991 Eigenvalues --- 0.40157 0.41232 0.41385 0.41618 0.42496 Eigenvalues --- 0.49720 0.51105 0.51226 0.51378 0.52126 Eigenvalues --- 0.59891 0.76976 0.85185 0.96530 0.98791 Eigenvalues --- 1.079601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.02804 -1.07232 0.00534 0.33964 -0.13489 DIIS coeff's: -0.18703 -0.20710 0.20676 0.02155 Cosine: 0.632 > 0.410 Length: 1.556 GDIIS step was calculated using 9 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.09153063 RMS(Int)= 0.02493366 Iteration 2 RMS(Cart)= 0.02556404 RMS(Int)= 0.00162376 Iteration 3 RMS(Cart)= 0.00157512 RMS(Int)= 0.00019951 Iteration 4 RMS(Cart)= 0.00000343 RMS(Int)= 0.00019950 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019950 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89538 -0.00005 0.00103 -0.00343 -0.00246 2.89292 R2 2.69001 -0.00193 0.00544 -0.00038 0.00506 2.69507 R3 2.66086 -0.00168 0.00357 -0.00148 0.00200 2.66286 R4 2.06615 0.00074 -0.00246 0.00009 -0.00237 2.06378 R5 2.92695 -0.00012 0.00175 -0.00082 0.00091 2.92786 R6 2.68233 0.00029 0.00396 0.00401 0.00797 2.69030 R7 2.07960 0.00049 -0.00361 -0.00071 -0.00432 2.07528 R8 2.88734 0.00044 0.00296 -0.00340 -0.00035 2.88699 R9 2.69616 -0.00013 0.00159 0.00352 0.00511 2.70128 R10 2.07839 0.00050 -0.00314 -0.00044 -0.00358 2.07480 R11 2.92134 0.00213 0.00036 -0.00091 -0.00049 2.92086 R12 2.68964 -0.00030 0.00121 0.00303 0.00425 2.69389 R13 2.07285 0.00043 -0.00175 -0.00003 -0.00178 2.07107 R14 2.89371 -0.00149 0.00328 -0.00126 0.00202 2.89573 R15 2.72167 -0.00210 0.00725 -0.00223 0.00502 2.72669 R16 2.07031 0.00051 -0.00134 -0.00013 -0.00147 2.06884 R17 2.70302 -0.00179 0.00087 0.00110 0.00197 2.70499 R18 2.07308 0.00085 -0.00206 0.00064 -0.00141 2.07167 R19 2.06975 -0.00056 -0.00043 0.00080 0.00037 2.07012 R20 3.02087 -0.00006 -0.00485 -0.00516 -0.01001 3.01086 R21 1.83225 -0.00081 0.00041 -0.00183 -0.00143 1.83083 R22 1.83326 -0.00063 0.00017 -0.00113 -0.00096 1.83230 R23 1.83378 -0.00062 0.00101 -0.00107 -0.00007 1.83371 R24 1.83204 -0.00064 0.00163 -0.00103 0.00060 1.83265 R25 2.78260 0.00363 -0.00320 0.00490 0.00170 2.78430 R26 3.10730 -0.01007 0.01463 -0.00393 0.01070 3.11800 R27 3.08101 -0.00772 0.01283 -0.00162 0.01121 3.09222 R28 1.82385 0.00469 -0.00552 0.00108 -0.00444 1.81941 R29 1.82720 0.00391 -0.00385 0.00148 -0.00237 1.82483 A1 1.89829 -0.00202 0.00831 -0.00297 0.00529 1.90358 A2 1.95537 0.00044 -0.00328 0.00055 -0.00267 1.95270 A3 1.88177 0.00172 -0.00415 0.00334 -0.00078 1.88099 A4 1.89161 -0.00091 -0.00471 -0.00535 -0.01006 1.88155 A5 1.89466 0.00076 -0.00105 0.00584 0.00462 1.89928 A6 1.94093 -0.00002 0.00493 -0.00121 0.00401 1.94493 A7 1.87947 0.00034 -0.00156 0.00086 -0.00075 1.87872 A8 1.91174 -0.00172 0.00567 0.00078 0.00647 1.91821 A9 1.88846 0.00055 0.00363 0.00105 0.00472 1.89318 A10 1.93268 0.00110 -0.00697 -0.00235 -0.00918 1.92350 A11 1.91390 -0.00056 0.00239 -0.00057 0.00206 1.91597 A12 1.93617 0.00028 -0.00325 0.00033 -0.00295 1.93322 A13 1.89576 -0.00205 0.00109 0.00033 0.00158 1.89733 A14 1.93970 -0.00016 -0.00107 -0.00279 -0.00391 1.93579 A15 1.91127 0.00083 0.00064 -0.00079 0.00006 1.91133 A16 1.89918 0.00196 -0.00366 0.00211 -0.00159 1.89759 A17 1.89411 0.00029 0.00451 -0.00095 0.00364 1.89775 A18 1.92301 -0.00087 -0.00175 0.00212 0.00039 1.92341 A19 1.94538 0.00215 -0.00167 0.00043 -0.00108 1.94430 A20 1.90557 -0.00157 0.00638 -0.00325 0.00296 1.90854 A21 1.84418 -0.00068 0.00405 -0.00105 0.00295 1.84714 A22 1.97056 0.00048 -0.00665 0.00076 -0.00576 1.96479 A23 1.86191 -0.00123 0.00411 -0.00010 0.00413 1.86605 A24 1.93188 0.00082 -0.00605 0.00327 -0.00272 1.92916 A25 2.01137 0.00259 0.00490 -0.00272 0.00213 2.01349 A26 1.89699 -0.00139 0.00050 -0.00037 0.00006 1.89705 A27 1.89325 -0.00036 -0.00108 0.00057 -0.00051 1.89274 A28 1.98806 -0.00048 -0.00419 0.00027 -0.00390 1.98416 A29 1.85656 -0.00125 -0.00156 0.00309 0.00152 1.85807 A30 1.80327 0.00070 0.00118 -0.00044 0.00074 1.80400 A31 1.87174 -0.00101 0.00228 -0.00296 -0.00070 1.87104 A32 1.88950 -0.00155 0.00730 0.00018 0.00751 1.89702 A33 1.93069 0.00186 -0.00192 -0.00269 -0.00467 1.92602 A34 1.94499 0.00093 -0.00401 0.00194 -0.00186 1.94312 A35 1.94789 -0.00003 -0.00788 0.00212 -0.00574 1.94215 A36 1.87873 -0.00021 0.00409 0.00131 0.00565 1.88438 A37 2.15427 0.00361 -0.01608 0.01474 -0.00134 2.15293 A38 1.87758 0.00129 -0.00293 0.00342 0.00049 1.87807 A39 1.89239 -0.00069 0.00049 0.00156 0.00204 1.89444 A40 1.87024 0.00076 -0.00436 0.00207 -0.00229 1.86795 A41 2.00921 0.00004 0.00616 -0.00562 0.00048 2.00969 A42 1.86350 0.00094 -0.00239 0.00146 -0.00093 1.86257 A43 2.00916 0.00057 0.01423 0.01586 0.02975 2.03891 A44 1.77156 -0.00033 0.01468 0.00101 0.01626 1.78781 A45 1.79091 -0.00170 -0.00558 -0.00945 -0.01433 1.77658 A46 1.99826 0.00076 -0.01634 -0.00546 -0.02197 1.97629 A47 2.00292 0.00038 -0.01194 -0.00395 -0.01572 1.98720 A48 1.86467 0.00001 0.00646 0.00179 0.00950 1.87417 A49 1.95465 -0.00046 -0.02286 -0.01419 -0.03705 1.91761 A50 1.94491 0.00031 -0.03126 -0.00958 -0.04083 1.90407 D1 -3.10110 0.00046 0.00054 0.00666 0.00721 -3.09389 D2 -0.99811 0.00099 -0.00536 0.00478 -0.00060 -0.99871 D3 1.11457 0.00064 -0.00375 0.00629 0.00261 1.11718 D4 -1.01042 -0.00174 -0.00198 -0.00163 -0.00350 -1.01391 D5 1.09257 -0.00120 -0.00789 -0.00350 -0.01131 1.08126 D6 -3.07793 -0.00156 -0.00628 -0.00199 -0.00809 -3.08603 D7 1.13080 -0.00031 -0.00008 -0.00050 -0.00072 1.13008 D8 -3.04940 0.00023 -0.00599 -0.00237 -0.00853 -3.05793 D9 -0.93672 -0.00012 -0.00438 -0.00086 -0.00532 -0.94204 D10 -2.99202 -0.00064 0.04663 0.04346 0.08988 -2.90213 D11 1.16128 0.00060 0.04802 0.04784 0.09607 1.25735 D12 -0.94894 0.00072 0.04546 0.04902 0.09448 -0.85446 D13 1.05191 0.00201 -0.00475 0.00704 0.00219 1.05411 D14 -3.13669 -0.00083 0.00034 0.00016 0.00054 -3.13615 D15 -1.05536 -0.00049 -0.00094 0.00323 0.00224 -1.05312 D16 0.98158 -0.00097 0.00905 -0.00511 0.00400 0.98558 D17 -1.10718 -0.00199 0.01351 -0.00622 0.00733 -1.09985 D18 3.04738 -0.00135 0.01584 -0.00652 0.00936 3.05674 D19 -1.10817 0.00027 0.00714 -0.00522 0.00193 -1.10624 D20 3.08625 -0.00074 0.01159 -0.00633 0.00526 3.09151 D21 0.95762 -0.00010 0.01393 -0.00663 0.00729 0.96491 D22 3.03268 -0.00042 0.01401 -0.00367 0.01034 3.04303 D23 0.94392 -0.00144 0.01846 -0.00478 0.01367 0.95759 D24 -1.18471 -0.00080 0.02079 -0.00508 0.01570 -1.16901 D25 2.79703 -0.00017 -0.12089 -0.09250 -0.21332 2.58372 D26 -1.41586 -0.00016 -0.12347 -0.09238 -0.21584 -1.63170 D27 0.71348 0.00007 -0.12689 -0.09450 -0.22147 0.49201 D28 -0.99169 0.00100 -0.00394 0.00419 0.00023 -0.99147 D29 3.10253 0.00001 0.00095 0.00527 0.00624 3.10877 D30 1.02420 0.00023 0.00257 0.00368 0.00627 1.03047 D31 1.12218 0.00075 -0.00675 0.00225 -0.00452 1.11766 D32 -1.06678 -0.00024 -0.00186 0.00334 0.00149 -1.06529 D33 3.13807 -0.00002 -0.00024 0.00175 0.00152 3.13959 D34 -3.06830 0.00101 -0.00835 0.00549 -0.00284 -3.07114 D35 1.02592 0.00002 -0.00347 0.00657 0.00318 1.02910 D36 -1.05241 0.00024 -0.00185 0.00498 0.00320 -1.04921 D37 -1.30447 -0.00058 -0.09997 -0.05743 -0.15729 -1.46175 D38 2.89199 0.00080 -0.09828 -0.05747 -0.15584 2.73615 D39 0.81731 -0.00023 -0.10068 -0.05885 -0.15955 0.65777 D40 -1.29719 -0.00050 -0.00580 0.00612 0.00033 -1.29687 D41 0.95835 -0.00026 -0.00720 0.00393 -0.00325 0.95510 D42 2.90756 -0.00031 -0.00612 0.00351 -0.00261 2.90495 D43 0.85521 -0.00057 -0.00367 0.00274 -0.00089 0.85432 D44 3.11075 -0.00034 -0.00507 0.00054 -0.00446 3.10629 D45 -1.22322 -0.00038 -0.00399 0.00013 -0.00383 -1.22706 D46 2.98103 -0.00009 -0.01225 0.00721 -0.00501 2.97602 D47 -1.04661 0.00015 -0.01365 0.00502 -0.00858 -1.05519 D48 0.90260 0.00010 -0.01257 0.00460 -0.00795 0.89465 D49 -2.86012 0.00092 0.05533 0.01926 0.07455 -2.78557 D50 1.24877 -0.00103 0.05744 0.02060 0.07784 1.32660 D51 -0.83713 -0.00036 0.06014 0.01793 0.07832 -0.75881 D52 -2.91151 0.00051 0.01731 0.01383 0.03120 -2.88031 D53 -0.81084 0.00019 0.01819 0.01456 0.03275 -0.77808 D54 1.24378 0.00007 0.02672 0.01472 0.04143 1.28521 D55 1.16172 0.00060 0.01620 0.01657 0.03278 1.19450 D56 -3.02080 0.00028 0.01709 0.01730 0.03433 -2.98647 D57 -0.96618 0.00016 0.02561 0.01746 0.04301 -0.92317 D58 -0.81285 0.00075 0.01779 0.01509 0.03295 -0.77990 D59 1.28782 0.00043 0.01868 0.01582 0.03451 1.32232 D60 -2.94075 0.00031 0.02721 0.01598 0.04318 -2.89757 D61 -0.99006 0.00018 0.00781 -0.00741 0.00041 -0.98966 D62 1.27837 0.00212 0.01139 -0.01122 0.00019 1.27855 D63 -2.99858 0.00083 0.00824 -0.00769 0.00061 -2.99797 D64 3.10822 -0.00101 -0.02517 0.00029 -0.02488 3.08334 D65 1.04320 0.00097 -0.03310 0.00079 -0.03251 1.01068 D66 -1.05786 0.00061 -0.03103 -0.00367 -0.03450 -1.09236 D67 2.62411 0.00094 -0.12338 -0.07868 -0.20168 2.42243 D68 0.45573 -0.00009 -0.12078 -0.08158 -0.20348 0.25226 D69 -1.47097 0.00052 -0.13405 -0.08096 -0.21427 -1.68524 D70 -3.13220 -0.00031 -0.14467 -0.12459 -0.26894 2.88204 D71 0.97528 -0.00121 -0.16252 -0.14180 -0.30437 0.67091 D72 -1.26260 -0.00228 -0.14110 -0.13396 -0.27532 -1.53792 D73 3.10580 0.00162 0.18099 0.15953 0.33997 -2.83741 D74 -0.98520 0.00133 0.18699 0.17020 0.35749 -0.62772 D75 1.24995 0.00263 0.16300 0.16146 0.32470 1.57465 Item Value Threshold Converged? Maximum Force 0.010070 0.002500 NO RMS Force 0.001552 0.001667 YES Maximum Displacement 0.835258 0.010000 NO RMS Displacement 0.108654 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530869 0.000000 3 C 2.486325 1.549359 0.000000 4 C 2.856030 2.500596 1.527731 0.000000 5 C 2.407403 2.934875 2.538938 1.545651 0.000000 6 C 3.102540 3.823725 3.238796 2.601225 1.532356 7 O 1.426171 2.409142 3.749084 4.148995 3.624970 8 O 2.419577 1.423647 2.439500 2.924611 3.506087 9 O 2.917530 2.454572 1.429454 2.404026 2.950140 10 O 4.177401 3.760769 2.410273 1.425543 2.472425 11 O 1.409125 2.436621 2.868402 2.429105 1.442901 12 O 3.802756 4.867349 4.552812 3.789887 2.386316 13 P 2.659159 3.931739 5.134915 5.383901 4.491013 14 O 3.841864 4.876163 6.205449 6.671947 5.898845 15 O 2.786637 4.244339 5.050761 5.218250 4.098925 16 O 3.431374 4.700327 5.812917 5.664854 4.619753 17 H 1.092106 2.134689 2.719953 3.256421 2.699717 18 H 2.148230 1.098193 2.181275 3.456995 3.907013 19 H 3.445654 2.177678 1.097939 2.148684 3.480237 20 H 3.170418 2.659524 2.109205 1.095963 2.139156 21 H 3.273623 3.831027 3.460326 2.158335 1.094782 22 H 3.998957 4.427392 3.478259 2.728377 2.150960 23 H 2.803725 3.529036 3.063498 2.971597 2.171592 24 H 3.191893 1.949297 2.863784 3.606631 4.385733 25 H 3.513969 2.810356 1.965970 3.216826 3.898457 26 H 4.736429 4.416874 3.218039 1.945201 2.749792 27 H 4.511018 5.559245 5.153147 4.504671 3.225065 28 H 3.742510 5.177690 5.975538 6.143862 4.969409 29 H 4.333889 5.623433 6.751335 6.606281 5.500022 6 7 8 9 10 6 C 0.000000 7 O 4.340433 0.000000 8 O 4.749382 2.795124 0.000000 9 O 2.918083 4.236587 3.693354 0.000000 10 O 2.968958 5.528432 4.209543 2.815097 0.000000 11 O 2.491261 2.290983 2.882867 3.439437 3.704937 12 O 1.431418 4.739001 5.672713 4.288938 4.187144 13 P 4.885304 1.593276 4.364850 5.370661 6.698852 14 O 6.227416 2.613009 5.267366 6.370634 7.997961 15 O 3.966680 2.528444 5.069188 4.891697 6.331677 16 O 5.229614 2.506308 4.765855 6.277895 6.972921 17 H 2.815623 2.057090 3.341458 2.571691 4.367799 18 H 4.559469 2.677495 2.083604 2.678300 4.576281 19 H 4.221974 4.566584 2.660604 2.081544 2.642595 20 H 3.497996 4.223912 2.501046 3.320149 2.080687 21 H 2.120691 4.288960 4.103424 3.982047 2.799994 22 H 1.096279 5.320803 5.326361 3.039330 2.526220 23 H 1.095463 4.030618 4.697558 2.377732 3.452272 24 H 5.564591 3.435840 0.968831 4.075112 4.751821 25 H 3.848918 4.687251 4.033872 0.969609 3.530180 26 H 3.373553 6.013926 4.639630 3.755396 0.970359 27 H 1.946298 5.445966 6.485662 4.644054 4.718628 28 H 4.682899 3.368635 6.001800 5.715844 7.209061 29 H 5.994532 3.342067 5.694026 7.150112 7.892390 11 12 13 14 15 11 O 0.000000 12 O 2.952214 0.000000 13 P 3.152706 4.854550 0.000000 14 O 4.566941 6.212611 1.473390 0.000000 15 O 3.122536 3.763903 1.649974 2.609842 0.000000 16 O 3.274609 4.920055 1.636332 2.607449 2.648233 17 H 2.074412 3.534027 2.842426 3.904087 2.407985 18 H 3.360618 5.615516 4.112386 4.765096 4.461877 19 H 3.849877 5.569726 6.045455 7.026118 6.086778 20 H 2.639928 4.495387 5.543573 6.814487 5.671954 21 H 2.002655 2.462707 5.013340 6.472509 4.683923 22 H 3.406403 2.095832 5.963060 7.290902 5.032415 23 H 2.716287 2.094523 4.553357 5.755446 3.516956 24 H 3.826326 6.566043 5.006725 5.716697 5.791099 25 H 4.261197 5.195984 5.850334 6.683323 5.437618 26 H 4.015364 4.365804 7.134841 8.494453 6.814688 27 H 3.832092 0.969795 5.441025 6.706340 4.139438 28 H 4.045633 4.288428 2.174693 2.697803 0.962790 29 H 4.197058 5.529573 2.154979 2.674180 3.049919 16 17 18 19 20 16 O 0.000000 17 H 3.906213 0.000000 18 H 5.164739 2.405406 0.000000 19 H 6.714937 3.735018 2.556516 0.000000 20 H 5.616825 3.857137 3.685739 2.418678 0.000000 21 H 4.785958 3.680583 4.866898 4.273285 2.388177 22 H 6.297354 3.709964 5.148492 4.285464 3.693700 23 H 5.232350 2.169102 4.035118 4.079226 3.942895 24 H 5.517489 3.998759 2.161257 2.751793 3.173301 25 H 6.906493 3.117645 2.670044 2.211154 4.021840 26 H 7.196980 5.040371 5.326529 3.408817 2.217495 27 H 5.625704 4.047753 6.206909 6.153031 5.310446 28 H 3.040886 3.294667 5.318011 7.011515 6.618554 29 H 0.965660 4.703152 6.019122 7.663158 6.570174 21 22 23 24 25 21 H 0.000000 22 H 2.541169 0.000000 23 H 3.032191 1.772788 0.000000 24 H 5.012756 6.073613 5.425205 0.000000 25 H 4.932150 3.920374 3.195802 4.203862 0.000000 26 H 2.686254 2.894039 4.075336 5.224621 4.494040 27 H 3.362127 2.312213 2.339856 7.344867 5.484607 28 H 5.494510 5.720010 4.211740 6.698636 6.220259 29 H 5.616774 7.070648 5.977188 6.409915 7.761859 26 27 28 29 26 H 0.000000 27 H 4.942269 0.000000 28 H 7.683249 4.511612 0.000000 29 H 8.100723 6.155229 3.151241 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 6 0 0.178549 -0.540793 0.204334 2 6 0 -0.745423 -1.757295 0.304131 3 6 0 -2.188330 -1.234790 0.517484 4 6 0 -2.541548 -0.288941 -0.629062 5 6 0 -1.528786 0.874037 -0.733137 6 6 0 -1.658254 1.955652 0.344573 7 8 0 1.508206 -0.985805 -0.056322 8 8 0 -0.671441 -2.521777 -0.894562 9 8 0 -2.295150 -0.520505 1.751066 10 8 0 -3.883036 0.166233 -0.469695 11 8 0 -0.200291 0.321871 -0.843485 12 8 0 -0.908667 3.090315 -0.102212 13 15 0 2.789216 -0.049230 0.086398 14 8 0 3.986792 -0.649744 0.699646 15 8 0 2.197316 1.235213 0.936266 16 8 0 3.013981 0.447274 -1.456504 17 1 0 0.161057 -0.028881 1.168873 18 1 0 -0.436359 -2.358918 1.169323 19 1 0 -2.889599 -2.079522 0.506509 20 1 0 -2.442839 -0.880806 -1.546170 21 1 0 -1.675000 1.375651 -1.695193 22 1 0 -2.719132 2.202386 0.469024 23 1 0 -1.282886 1.584094 1.304304 24 1 0 -0.807779 -3.451374 -0.658140 25 1 0 -2.438695 -1.159576 2.465996 26 1 0 -4.181956 0.479160 -1.338211 27 1 0 -1.038952 3.788375 0.558272 28 1 0 2.925119 1.760349 1.284833 29 1 0 3.909837 0.795699 -1.548911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7762356 0.3255870 0.2722357 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1487.3272172428 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) = -1254.82884945 A.U. after 14 cycles Convg = 0.5229D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014967584 RMS 0.002181940 Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00262 0.00545 0.00988 0.01228 Eigenvalues --- 0.01332 0.01358 0.01371 0.01618 0.02509 Eigenvalues --- 0.03141 0.03409 0.04398 0.04673 0.04930 Eigenvalues --- 0.05202 0.05322 0.05424 0.05503 0.05759 Eigenvalues --- 0.05892 0.05970 0.06255 0.06413 0.06774 Eigenvalues --- 0.06932 0.07337 0.07431 0.09303 0.09950 Eigenvalues --- 0.10961 0.11216 0.13826 0.14535 0.14613 Eigenvalues --- 0.14887 0.15485 0.16000 0.16012 0.16013 Eigenvalues --- 0.16088 0.16167 0.16325 0.16645 0.18490 Eigenvalues --- 0.19603 0.19939 0.21793 0.22278 0.22597 Eigenvalues --- 0.23459 0.25863 0.26195 0.26426 0.26941 Eigenvalues --- 0.28479 0.29168 0.34179 0.34302 0.34405 Eigenvalues --- 0.34428 0.34513 0.34731 0.35399 0.36991 Eigenvalues --- 0.40122 0.41207 0.41390 0.41620 0.42263 Eigenvalues --- 0.49223 0.51105 0.51209 0.51376 0.51834 Eigenvalues --- 0.59836 0.76994 0.84018 0.97375 0.98757 Eigenvalues --- 1.069581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.35472 -3.82486 0.17704 1.53606 -0.60610 DIIS coeff's: 0.54163 -0.02028 -0.40771 0.20222 0.04728 Cosine: 0.720 > 0.000 Length: 1.743 GDIIS step was calculated using 10 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.10680127 RMS(Int)= 0.02624010 Iteration 2 RMS(Cart)= 0.02623102 RMS(Int)= 0.00173870 Iteration 3 RMS(Cart)= 0.00167140 RMS(Int)= 0.00013628 Iteration 4 RMS(Cart)= 0.00000432 RMS(Int)= 0.00013624 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89292 0.00003 0.00153 0.00091 0.00237 2.89529 R2 2.69507 -0.00300 0.00264 -0.00400 -0.00136 2.69371 R3 2.66286 -0.00241 -0.00156 -0.00117 -0.00282 2.66004 R4 2.06378 0.00123 -0.00015 0.00202 0.00187 2.06565 R5 2.92786 -0.00089 0.00238 -0.00669 -0.00424 2.92362 R6 2.69030 -0.00046 0.00180 0.00193 0.00374 2.69404 R7 2.07528 0.00091 -0.00150 0.00016 -0.00134 2.07395 R8 2.88699 0.00020 0.00071 -0.00070 0.00010 2.88709 R9 2.70128 -0.00059 -0.00039 0.00163 0.00124 2.70252 R10 2.07480 0.00074 -0.00074 -0.00103 -0.00176 2.07304 R11 2.92086 0.00226 0.00327 -0.00169 0.00165 2.92251 R12 2.69389 -0.00106 -0.00027 -0.00041 -0.00068 2.69321 R13 2.07107 0.00082 0.00056 0.00079 0.00135 2.07242 R14 2.89573 -0.00213 -0.00126 -0.00147 -0.00273 2.89300 R15 2.72669 -0.00274 0.00209 -0.00076 0.00125 2.72794 R16 2.06884 0.00074 -0.00047 0.00047 0.00001 2.06884 R17 2.70499 -0.00239 -0.00420 0.00040 -0.00380 2.70119 R18 2.07167 0.00098 0.00157 -0.00081 0.00075 2.07242 R19 2.07012 -0.00048 0.00149 -0.00002 0.00146 2.07159 R20 3.01086 0.00360 -0.00513 0.00176 -0.00337 3.00749 R21 1.83083 -0.00112 -0.00192 -0.00095 -0.00288 1.82795 R22 1.83230 -0.00092 -0.00135 -0.00083 -0.00218 1.83012 R23 1.83371 -0.00088 -0.00029 -0.00071 -0.00100 1.83271 R24 1.83265 -0.00099 0.00001 -0.00081 -0.00080 1.83184 R25 2.78430 0.00549 0.00174 0.00418 0.00592 2.79023 R26 3.11800 -0.01497 -0.00484 -0.00492 -0.00976 3.10824 R27 3.09222 -0.01177 -0.00279 -0.00331 -0.00610 3.08612 R28 1.81941 0.00781 0.00202 0.00352 0.00555 1.82495 R29 1.82483 0.00599 0.00203 0.00193 0.00396 1.82879 A1 1.90358 -0.00281 -0.00637 -0.00453 -0.01099 1.89259 A2 1.95270 0.00059 0.00270 -0.00042 0.00232 1.95503 A3 1.88099 0.00212 0.00407 0.00860 0.01256 1.89355 A4 1.88155 -0.00075 -0.00128 -0.01446 -0.01596 1.86559 A5 1.89928 0.00094 0.00255 0.00511 0.00765 1.90694 A6 1.94493 -0.00016 -0.00173 0.00569 0.00397 1.94890 A7 1.87872 0.00037 0.00416 -0.00336 0.00098 1.87970 A8 1.91821 -0.00182 0.00002 0.00435 0.00443 1.92264 A9 1.89318 0.00052 -0.00357 0.00108 -0.00254 1.89064 A10 1.92350 0.00102 -0.00188 -0.00724 -0.00909 1.91441 A11 1.91597 -0.00069 0.00197 -0.00310 -0.00103 1.91493 A12 1.93322 0.00059 -0.00110 0.00808 0.00718 1.94040 A13 1.89733 -0.00233 -0.00230 -0.00148 -0.00334 1.89400 A14 1.93579 -0.00017 -0.00668 -0.00137 -0.00801 1.92778 A15 1.91133 0.00075 0.00343 -0.00532 -0.00182 1.90951 A16 1.89759 0.00214 0.00519 0.00262 0.00776 1.90535 A17 1.89775 0.00034 -0.00466 0.00215 -0.00262 1.89513 A18 1.92341 -0.00072 0.00446 0.00348 0.00797 1.93137 A19 1.94430 0.00225 0.00763 -0.00236 0.00576 1.95006 A20 1.90854 -0.00192 -0.00161 -0.00133 -0.00304 1.90549 A21 1.84714 -0.00066 -0.00439 0.00450 -0.00003 1.84711 A22 1.96479 0.00069 0.00202 -0.00276 -0.00081 1.96398 A23 1.86605 -0.00134 -0.00455 0.00012 -0.00438 1.86167 A24 1.92916 0.00094 0.00009 0.00240 0.00262 1.93178 A25 2.01349 0.00224 0.00704 -0.00110 0.00598 2.01947 A26 1.89705 -0.00151 -0.00247 0.00250 0.00013 1.89718 A27 1.89274 -0.00013 -0.00524 0.00183 -0.00351 1.88923 A28 1.98416 0.00003 0.00102 0.00400 0.00499 1.98915 A29 1.85807 -0.00139 -0.00688 -0.00214 -0.00896 1.84911 A30 1.80400 0.00059 0.00579 -0.00587 -0.00010 1.80391 A31 1.87104 -0.00156 -0.00156 -0.00310 -0.00467 1.86637 A32 1.89702 -0.00200 0.00225 -0.00689 -0.00465 1.89236 A33 1.92602 0.00229 0.00397 0.00391 0.00785 1.93387 A34 1.94312 0.00135 0.00426 -0.00242 0.00195 1.94507 A35 1.94215 0.00037 -0.01065 0.01219 0.00161 1.94376 A36 1.88438 -0.00046 0.00179 -0.00397 -0.00206 1.88232 A37 2.15293 0.00580 0.02185 0.00816 0.03001 2.18294 A38 1.87807 0.00171 0.00541 0.00355 0.00896 1.88703 A39 1.89444 -0.00068 -0.00192 0.00257 0.00066 1.89509 A40 1.86795 0.00100 0.00461 -0.00114 0.00347 1.87141 A41 2.00969 -0.00003 -0.00332 0.00515 0.00198 2.01167 A42 1.86257 0.00122 0.00848 -0.00149 0.00699 1.86955 A43 2.03891 -0.00031 0.01754 0.00048 0.01774 2.05665 A44 1.78781 -0.00093 0.01463 0.00102 0.01590 1.80371 A45 1.77658 -0.00040 -0.00657 0.00637 0.00017 1.77676 A46 1.97629 0.00177 -0.01358 -0.00076 -0.01433 1.96196 A47 1.98720 0.00038 -0.01373 -0.00419 -0.01792 1.96928 A48 1.87417 -0.00088 0.00315 -0.00209 0.00170 1.87587 A49 1.91761 -0.00086 -0.02753 -0.01451 -0.04204 1.87557 A50 1.90407 0.00126 -0.02203 -0.00157 -0.02360 1.88047 D1 -3.09389 0.00049 0.00545 0.01766 0.02302 -3.07086 D2 -0.99871 0.00089 0.00576 0.00938 0.01516 -0.98355 D3 1.11718 0.00082 0.00255 0.02261 0.02510 1.14228 D4 -1.01391 -0.00192 0.00121 -0.00354 -0.00236 -1.01627 D5 1.08126 -0.00151 0.00152 -0.01181 -0.01022 1.07104 D6 -3.08603 -0.00158 -0.00169 0.00142 -0.00029 -3.08631 D7 1.13008 -0.00029 0.00379 0.00922 0.01293 1.14301 D8 -3.05793 0.00012 0.00409 0.00094 0.00507 -3.05286 D9 -0.94204 0.00005 0.00088 0.01417 0.01500 -0.92703 D10 -2.90213 -0.00060 0.07238 0.03107 0.10363 -2.79850 D11 1.25735 0.00080 0.07368 0.04299 0.11650 1.37385 D12 -0.85446 0.00088 0.07508 0.04171 0.11678 -0.73768 D13 1.05411 0.00205 0.00460 -0.01012 -0.00553 1.04857 D14 -3.13615 -0.00156 -0.00241 -0.02534 -0.02782 3.11921 D15 -1.05312 -0.00097 -0.00124 -0.02484 -0.02621 -1.07933 D16 0.98558 -0.00098 -0.01328 0.01386 0.00066 0.98625 D17 -1.09985 -0.00203 -0.01437 0.01240 -0.00195 -1.10180 D18 3.05674 -0.00151 -0.01807 0.01250 -0.00549 3.05124 D19 -1.10624 0.00042 -0.01491 0.01481 -0.00005 -1.10629 D20 3.09151 -0.00063 -0.01600 0.01335 -0.00266 3.08885 D21 0.96491 -0.00011 -0.01970 0.01345 -0.00621 0.95871 D22 3.04303 -0.00052 -0.01394 0.01151 -0.00238 3.04064 D23 0.95759 -0.00158 -0.01503 0.01005 -0.00500 0.95259 D24 -1.16901 -0.00105 -0.01872 0.01016 -0.00854 -1.17755 D25 2.58372 -0.00019 -0.14396 -0.08114 -0.22518 2.35854 D26 -1.63170 -0.00023 -0.14005 -0.08702 -0.22683 -1.85853 D27 0.49201 -0.00003 -0.13892 -0.09042 -0.22950 0.26251 D28 -0.99147 0.00085 0.01088 -0.00962 0.00116 -0.99031 D29 3.10877 -0.00023 0.00387 -0.00344 0.00035 3.10913 D30 1.03047 0.00002 0.00693 -0.00809 -0.00114 1.02932 D31 1.11766 0.00052 0.00474 -0.01060 -0.00594 1.11172 D32 -1.06529 -0.00056 -0.00227 -0.00442 -0.00675 -1.07203 D33 3.13959 -0.00031 0.00079 -0.00908 -0.00824 3.13135 D34 -3.07114 0.00110 0.01038 -0.00360 0.00675 -3.06439 D35 1.02910 0.00002 0.00336 0.00258 0.00595 1.03504 D36 -1.04921 0.00027 0.00643 -0.00208 0.00445 -1.04476 D37 -1.46175 -0.00054 -0.09144 -0.03989 -0.13111 -1.59286 D38 2.73615 0.00109 -0.08796 -0.03889 -0.12702 2.60913 D39 0.65777 -0.00020 -0.08819 -0.04517 -0.13341 0.52436 D40 -1.29687 -0.00063 -0.00657 -0.01232 -0.01885 -1.31571 D41 0.95510 -0.00009 -0.00138 -0.00550 -0.00686 0.94824 D42 2.90495 -0.00021 0.00151 -0.01020 -0.00865 2.89630 D43 0.85432 -0.00094 -0.00119 -0.01790 -0.01910 0.83522 D44 3.10629 -0.00040 0.00400 -0.01108 -0.00711 3.09917 D45 -1.22706 -0.00052 0.00690 -0.01578 -0.00890 -1.23595 D46 2.97602 -0.00024 -0.00274 -0.01653 -0.01927 2.95675 D47 -1.05519 0.00030 0.00245 -0.00971 -0.00729 -1.06248 D48 0.89465 0.00018 0.00534 -0.01441 -0.00908 0.88557 D49 -2.78557 0.00079 0.04489 -0.00278 0.04223 -2.74335 D50 1.32660 -0.00119 0.03471 0.00323 0.03761 1.36421 D51 -0.75881 -0.00060 0.03843 0.00327 0.04190 -0.71691 D52 -2.88031 0.00065 0.07774 0.00449 0.08233 -2.79797 D53 -0.77808 0.00025 0.08338 -0.00403 0.07943 -0.69866 D54 1.28521 -0.00018 0.08930 -0.01073 0.07867 1.36388 D55 1.19450 0.00077 0.07390 -0.00175 0.07208 1.26658 D56 -2.98647 0.00037 0.07954 -0.01026 0.06918 -2.91729 D57 -0.92317 -0.00006 0.08547 -0.01697 0.06842 -0.85475 D58 -0.77990 0.00088 0.07051 0.00458 0.07509 -0.70481 D59 1.32232 0.00047 0.07615 -0.00394 0.07219 1.39451 D60 -2.89757 0.00004 0.08207 -0.01064 0.07143 -2.82614 D61 -0.98966 0.00020 -0.00179 0.01324 0.01126 -0.97840 D62 1.27855 0.00197 0.00662 0.01712 0.02362 1.30217 D63 -2.99797 0.00069 0.00243 0.01296 0.01524 -2.98273 D64 3.08334 -0.00121 -0.00462 0.00161 -0.00301 3.08033 D65 1.01068 0.00141 -0.00874 0.01326 0.00439 1.01508 D66 -1.09236 0.00083 -0.00719 0.01164 0.00458 -1.08778 D67 2.42243 0.00134 -0.11529 -0.05851 -0.17390 2.24852 D68 0.25226 -0.00002 -0.12007 -0.05862 -0.17909 0.07317 D69 -1.68524 0.00134 -0.12773 -0.05871 -0.18594 -1.87118 D70 2.88204 -0.00088 -0.19012 -0.09635 -0.28606 2.59599 D71 0.67091 -0.00090 -0.21314 -0.09721 -0.31060 0.36031 D72 -1.53792 -0.00197 -0.18917 -0.08964 -0.27897 -1.81689 D73 -2.83741 0.00103 0.24310 0.09356 0.33652 -2.50090 D74 -0.62772 0.00058 0.25183 0.09620 0.34808 -0.27964 D75 1.57465 0.00248 0.22780 0.09060 0.31848 1.89314 Item Value Threshold Converged? Maximum Force 0.014968 0.002500 NO RMS Force 0.002182 0.001667 NO Maximum Displacement 0.763175 0.010000 NO RMS Displacement 0.120162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.486402 1.547114 0.000000 4 C 2.852385 2.495815 1.527781 0.000000 5 C 2.408228 2.936220 2.544680 1.546524 0.000000 6 C 3.121016 3.844602 3.261345 2.605649 1.530909 7 O 1.425451 2.400153 3.741106 4.131337 3.614990 8 O 2.425961 1.425624 2.431472 2.910572 3.500022 9 O 2.910551 2.446451 1.430111 2.411251 2.961969 10 O 4.172737 3.754752 2.407431 1.425183 2.472205 11 O 1.407635 2.438373 2.872507 2.430470 1.443562 12 O 3.879839 4.922920 4.584148 3.775474 2.379443 13 P 2.678048 3.918252 5.143551 5.425554 4.566041 14 O 3.819207 4.802362 6.137843 6.660947 5.936851 15 O 2.825521 4.284474 5.115481 5.279234 4.164570 16 O 3.542988 4.774112 5.946780 5.864239 4.865673 17 H 1.093094 2.145844 2.738220 3.270846 2.715849 18 H 2.146916 1.097486 2.178015 3.452063 3.907794 19 H 3.444004 2.173673 1.097006 2.146099 3.482255 20 H 3.166331 2.654153 2.109740 1.096676 2.137111 21 H 3.272607 3.826918 3.461900 2.156488 1.094785 22 H 3.983273 4.399881 3.445280 2.701500 2.146542 23 H 2.818745 3.582659 3.141812 3.019735 2.176570 24 H 3.141765 1.955966 2.962955 3.702053 4.423972 25 H 3.580510 2.863226 1.966154 3.197954 3.913746 26 H 4.741525 4.408365 3.210495 1.946861 2.769184 27 H 4.587377 5.620843 5.192943 4.497442 3.221805 28 H 3.705990 5.100513 5.938543 6.184923 5.073920 29 H 4.421933 5.613537 6.850103 6.823603 5.827279 6 7 8 9 10 6 C 0.000000 7 O 4.358835 0.000000 8 O 4.758383 2.781393 0.000000 9 O 2.955684 4.232179 3.684542 0.000000 10 O 2.966099 5.512599 4.193314 2.824150 0.000000 11 O 2.494627 2.275808 2.885858 3.440453 3.705336 12 O 1.429406 4.829628 5.703812 4.345655 4.141398 13 P 4.979849 1.591494 4.361274 5.370787 6.745066 14 O 6.272985 2.628229 5.235547 6.271825 7.981932 15 O 4.071475 2.539025 5.093957 4.969033 6.403533 16 O 5.484587 2.502588 4.831595 6.407040 7.191662 17 H 2.855356 2.062687 3.353653 2.582541 4.382228 18 H 4.584079 2.676361 2.089804 2.664719 4.569891 19 H 4.241842 4.553430 2.645276 2.087022 2.639247 20 H 3.497376 4.196734 2.482719 3.326001 2.082763 21 H 2.112622 4.271447 4.087627 3.994888 2.800931 22 H 1.096679 5.311191 5.295029 3.014336 2.493599 23 H 1.096236 4.039752 4.738829 2.477869 3.504446 24 H 5.615906 3.289330 0.967309 4.145832 4.876437 25 H 3.888894 4.772312 4.066554 0.968455 3.469903 26 H 3.390584 6.002881 4.612908 3.767968 0.969828 27 H 1.948986 5.540699 6.522233 4.712958 4.680580 28 H 4.821798 3.314258 5.951144 5.658575 7.265863 29 H 6.388759 3.264509 5.636135 7.278459 8.156552 11 12 13 14 15 11 O 0.000000 12 O 2.991489 0.000000 13 P 3.221923 5.067553 0.000000 14 O 4.615709 6.408010 1.476524 0.000000 15 O 3.156617 3.970439 1.644808 2.595648 0.000000 16 O 3.492911 5.281866 1.633104 2.591991 2.643115 17 H 2.076615 3.643539 2.839868 3.833136 2.460504 18 H 3.359565 5.686942 4.063478 4.633358 4.496397 19 H 3.850885 5.588614 6.039734 6.939365 6.146383 20 H 2.641113 4.470260 5.580795 6.816322 5.714855 21 H 2.003144 2.416359 5.105389 6.547438 4.742035 22 H 3.401441 2.095740 6.038068 7.303584 5.130909 23 H 2.701664 2.094488 4.584835 5.724867 3.568193 24 H 3.805502 6.614084 4.833374 5.479520 5.707194 25 H 4.303771 5.270386 5.925027 6.656671 5.600302 26 H 4.031660 4.326565 7.207057 8.515785 6.901900 27 H 3.865518 0.969370 5.648612 6.895859 4.352622 28 H 4.118601 4.629626 2.142736 2.568298 0.965724 29 H 4.457155 6.113492 2.137017 2.558313 3.177020 16 17 18 19 20 16 O 0.000000 17 H 3.997559 0.000000 18 H 5.177340 2.410251 0.000000 19 H 6.826481 3.752500 2.554554 0.000000 20 H 5.803826 3.868625 3.680657 2.414561 0.000000 21 H 5.066710 3.695115 4.862947 4.269037 2.378853 22 H 6.557814 3.710805 5.117922 4.249608 3.672021 23 H 5.393773 2.199612 4.094662 4.163920 3.981005 24 H 5.394350 3.965943 2.140559 2.896926 3.273434 25 H 7.081252 3.212666 2.743073 2.187178 4.007477 26 H 7.453011 5.067320 5.316098 3.387390 2.210559 27 H 5.968392 4.159013 6.287600 6.183007 5.291978 28 H 3.139337 3.215800 5.174415 6.955788 6.659794 29 H 0.967753 4.807781 5.914518 7.710684 6.747122 21 22 23 24 25 21 H 0.000000 22 H 2.559586 0.000000 23 H 3.023600 1.772406 0.000000 24 H 5.042757 6.112128 5.499328 0.000000 25 H 4.937872 3.863684 3.321812 4.322733 0.000000 26 H 2.710212 2.902922 4.135100 5.334511 4.433749 27 H 3.325069 2.319156 2.343425 7.402877 5.571477 28 H 5.652401 5.846052 4.224805 6.497730 6.213103 29 H 6.013481 7.472109 6.250377 6.111477 7.912287 26 27 28 29 26 H 0.000000 27 H 4.910359 0.000000 28 H 7.793441 4.858667 0.000000 29 H 8.419576 6.743389 3.420566 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 6 0 0.184662 -0.495392 0.182023 2 6 0 -0.687115 -1.751664 0.277821 3 6 0 -2.145162 -1.294952 0.520872 4 6 0 -2.552178 -0.349720 -0.608283 5 6 0 -1.592401 0.857977 -0.717979 6 6 0 -1.760604 1.939269 0.352627 7 8 0 1.515883 -0.893621 -0.136058 8 8 0 -0.612752 -2.495044 -0.936370 9 8 0 -2.251778 -0.607315 1.770274 10 8 0 -3.908548 0.045940 -0.421573 11 8 0 -0.241598 0.365449 -0.846905 12 8 0 -1.156300 3.129340 -0.158986 13 15 0 2.816322 -0.006365 0.097377 14 8 0 3.947893 -0.618727 0.821726 15 8 0 2.232849 1.329239 0.859685 16 8 0 3.201940 0.429009 -1.428656 17 1 0 0.180399 0.004529 1.154091 18 1 0 -0.339203 -2.348928 1.130294 19 1 0 -2.808673 -2.168344 0.501922 20 1 0 -2.440662 -0.925280 -1.535101 21 1 0 -1.773479 1.353672 -1.677172 22 1 0 -2.832392 2.081055 0.536671 23 1 0 -1.295892 1.628964 1.295753 24 1 0 -0.499496 -3.428869 -0.710909 25 1 0 -2.473220 -1.251185 2.458970 26 1 0 -4.248949 0.321726 -1.286811 27 1 0 -1.310425 3.830384 0.492521 28 1 0 2.926057 1.652434 1.449288 29 1 0 4.167179 0.438059 -1.497775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7711447 0.3179854 0.2665591 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1480.7361559297 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) = -1254.83123069 A.U. after 14 cycles Convg = 0.5463D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013393128 RMS 0.001778412 Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00259 0.00540 0.00955 0.01214 Eigenvalues --- 0.01288 0.01339 0.01362 0.01693 0.02491 Eigenvalues --- 0.03086 0.03405 0.04373 0.04664 0.04937 Eigenvalues --- 0.05104 0.05290 0.05413 0.05482 0.05697 Eigenvalues --- 0.05893 0.05954 0.06210 0.06428 0.06682 Eigenvalues --- 0.06904 0.07376 0.07428 0.09228 0.09863 Eigenvalues --- 0.10908 0.11144 0.13566 0.14439 0.14723 Eigenvalues --- 0.14792 0.15547 0.15606 0.16000 0.16009 Eigenvalues --- 0.16035 0.16145 0.16294 0.16778 0.18334 Eigenvalues --- 0.18604 0.19671 0.21515 0.22269 0.22313 Eigenvalues --- 0.23831 0.24712 0.26053 0.26311 0.26985 Eigenvalues --- 0.28170 0.29031 0.34136 0.34281 0.34382 Eigenvalues --- 0.34423 0.34457 0.34698 0.35364 0.36996 Eigenvalues --- 0.39811 0.41203 0.41404 0.41626 0.42065 Eigenvalues --- 0.46492 0.51106 0.51170 0.51364 0.51498 Eigenvalues --- 0.59751 0.75313 0.77218 0.88006 0.98704 Eigenvalues --- 1.022021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.52895 -0.20771 -1.67648 1.21996 0.16613 DIIS coeff's: -0.29340 0.29860 0.13540 -0.23980 0.00605 DIIS coeff's: 0.06230 Cosine: 0.715 > 0.000 Length: 1.257 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05895568 RMS(Int)= 0.00254124 Iteration 2 RMS(Cart)= 0.00273375 RMS(Int)= 0.00014603 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00014595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89529 0.00006 0.00503 0.00108 0.00606 2.90135 R2 2.69371 -0.00241 -0.00455 -0.00301 -0.00756 2.68615 R3 2.66004 -0.00196 -0.00568 -0.00228 -0.00802 2.65202 R4 2.06565 0.00083 0.00301 0.00174 0.00474 2.07039 R5 2.92362 -0.00065 -0.00031 -0.00367 -0.00397 2.91966 R6 2.69404 -0.00147 -0.00520 -0.00175 -0.00695 2.68709 R7 2.07395 0.00065 0.00276 -0.00015 0.00261 2.07656 R8 2.88709 -0.00042 0.00093 -0.00052 0.00046 2.88755 R9 2.70252 -0.00059 -0.00485 0.00053 -0.00432 2.69820 R10 2.07304 0.00062 0.00233 -0.00045 0.00188 2.07492 R11 2.92251 0.00133 0.00373 0.00059 0.00436 2.92687 R12 2.69321 -0.00081 -0.00494 -0.00046 -0.00539 2.68781 R13 2.07242 0.00036 0.00280 -0.00023 0.00256 2.07498 R14 2.89300 -0.00146 -0.00562 -0.00019 -0.00580 2.88719 R15 2.72794 -0.00240 -0.00406 -0.00219 -0.00627 2.72167 R16 2.06884 0.00064 0.00127 0.00095 0.00222 2.07106 R17 2.70119 -0.00156 -0.00676 -0.00103 -0.00778 2.69340 R18 2.07242 0.00076 0.00283 0.00062 0.00345 2.07587 R19 2.07159 -0.00010 0.00135 0.00022 0.00157 2.07315 R20 3.00749 0.00415 0.00370 0.00357 0.00727 3.01476 R21 1.82795 -0.00058 -0.00155 -0.00029 -0.00184 1.82610 R22 1.83012 -0.00058 -0.00106 -0.00073 -0.00180 1.82832 R23 1.83271 -0.00054 -0.00077 -0.00030 -0.00107 1.83164 R24 1.83184 -0.00059 -0.00127 -0.00002 -0.00129 1.83055 R25 2.79023 0.00440 0.00206 0.00461 0.00666 2.79689 R26 3.10824 -0.01339 -0.02176 -0.00713 -0.02889 3.07935 R27 3.08612 -0.01095 -0.01868 -0.00541 -0.02410 3.06202 R28 1.82495 0.00577 0.00746 0.00540 0.01286 1.83781 R29 1.82879 0.00401 0.00447 0.00339 0.00787 1.83665 A1 1.89259 -0.00176 -0.01949 0.00376 -0.01569 1.87690 A2 1.95503 0.00057 0.00816 0.00002 0.00819 1.96321 A3 1.89355 0.00132 0.01266 0.00366 0.01622 1.90977 A4 1.86559 0.00012 -0.00083 0.00114 0.00022 1.86581 A5 1.90694 0.00035 0.00182 -0.00106 0.00094 1.90788 A6 1.94890 -0.00068 -0.00302 -0.00732 -0.01070 1.93820 A7 1.87970 0.00015 0.00600 0.00150 0.00770 1.88740 A8 1.92264 -0.00104 -0.00393 0.00134 -0.00248 1.92016 A9 1.89064 0.00026 -0.00972 -0.00049 -0.01025 1.88039 A10 1.91441 0.00074 0.00335 -0.00439 -0.00113 1.91328 A11 1.91493 -0.00041 -0.00127 -0.00096 -0.00219 1.91275 A12 1.94040 0.00029 0.00503 0.00300 0.00824 1.94864 A13 1.89400 -0.00106 -0.00430 0.00232 -0.00169 1.89231 A14 1.92778 -0.00020 -0.00491 -0.00129 -0.00605 1.92173 A15 1.90951 0.00051 0.00166 -0.00186 -0.00028 1.90923 A16 1.90535 0.00089 0.01107 -0.00150 0.00962 1.91497 A17 1.89513 0.00017 -0.00940 0.00140 -0.00818 1.88696 A18 1.93137 -0.00033 0.00532 0.00101 0.00639 1.93776 A19 1.95006 0.00077 0.00940 -0.00026 0.00963 1.95969 A20 1.90549 -0.00129 -0.00702 -0.00152 -0.00867 1.89683 A21 1.84711 -0.00014 -0.00707 0.00192 -0.00522 1.84189 A22 1.96398 0.00090 0.00882 -0.00235 0.00639 1.97037 A23 1.86167 -0.00070 -0.01042 0.00185 -0.00851 1.85316 A24 1.93178 0.00044 0.00511 0.00073 0.00594 1.93772 A25 2.01947 0.00056 0.00546 -0.00409 0.00131 2.02079 A26 1.89718 -0.00020 -0.00249 0.00355 0.00119 1.89837 A27 1.88923 -0.00002 -0.00361 0.00276 -0.00096 1.88827 A28 1.98915 -0.00032 0.00736 -0.00676 0.00049 1.98964 A29 1.84911 -0.00024 -0.00994 0.00353 -0.00632 1.84279 A30 1.80391 0.00020 0.00201 0.00225 0.00427 1.80818 A31 1.86637 -0.00047 -0.00438 0.00308 -0.00132 1.86506 A32 1.89236 -0.00130 -0.01089 -0.00227 -0.01315 1.87922 A33 1.93387 0.00095 0.01028 0.00092 0.01121 1.94508 A34 1.94507 0.00079 0.00752 -0.00120 0.00632 1.95139 A35 1.94376 0.00018 0.00281 0.00105 0.00388 1.94765 A36 1.88232 -0.00016 -0.00559 -0.00163 -0.00712 1.87520 A37 2.18294 0.00133 0.03425 -0.00986 0.02440 2.20734 A38 1.88703 0.00075 0.00952 -0.00123 0.00829 1.89531 A39 1.89509 -0.00047 -0.00130 -0.00157 -0.00287 1.89222 A40 1.87141 0.00074 0.00888 -0.00092 0.00796 1.87937 A41 2.01167 -0.00027 -0.00455 0.00031 -0.00412 2.00756 A42 1.86955 0.00072 0.01089 -0.00058 0.01031 1.87986 A43 2.05665 -0.00171 -0.00597 -0.01044 -0.01664 2.04001 A44 1.80371 -0.00136 0.00030 -0.00316 -0.00270 1.80101 A45 1.77676 0.00069 0.00830 0.00690 0.01535 1.79211 A46 1.96196 0.00286 0.00635 0.00970 0.01660 1.97856 A47 1.96928 0.00155 -0.00198 0.00714 0.00531 1.97459 A48 1.87587 -0.00262 -0.00836 -0.01190 -0.01985 1.85602 A49 1.87557 0.00045 -0.00867 0.00191 -0.00676 1.86881 A50 1.88047 0.00122 0.01078 0.00116 0.01194 1.89241 D1 -3.07086 -0.00019 0.01700 -0.00285 0.01408 -3.05678 D2 -0.98355 0.00019 0.02240 -0.00648 0.01594 -0.96761 D3 1.14228 0.00007 0.02043 -0.00227 0.01805 1.16033 D4 -1.01627 -0.00082 0.00832 0.00095 0.00919 -1.00708 D5 1.07104 -0.00044 0.01373 -0.00268 0.01105 1.08209 D6 -3.08631 -0.00056 0.01176 0.00152 0.01316 -3.07315 D7 1.14301 -0.00036 0.01844 -0.00575 0.01284 1.15584 D8 -3.05286 0.00002 0.02384 -0.00938 0.01469 -3.03817 D9 -0.92703 -0.00010 0.02187 -0.00518 0.01681 -0.91023 D10 -2.79850 -0.00009 0.01890 0.02987 0.04899 -2.74951 D11 1.37385 0.00014 0.02093 0.02711 0.04778 1.42163 D12 -0.73768 0.00069 0.02410 0.03582 0.05995 -0.67773 D13 1.04857 0.00082 -0.00069 -0.00221 -0.00275 1.04582 D14 3.11921 -0.00092 -0.02013 0.00310 -0.01712 3.10209 D15 -1.07933 -0.00081 -0.02034 -0.00166 -0.02192 -1.10125 D16 0.98625 -0.00066 -0.02090 -0.00234 -0.02314 0.96310 D17 -1.10180 -0.00098 -0.02908 -0.00117 -0.03024 -1.13204 D18 3.05124 -0.00077 -0.03377 -0.00037 -0.03410 3.01714 D19 -1.10629 0.00009 -0.02186 -0.00234 -0.02411 -1.13039 D20 3.08885 -0.00023 -0.03004 -0.00117 -0.03120 3.05765 D21 0.95871 -0.00003 -0.03472 -0.00037 -0.03506 0.92364 D22 3.04064 -0.00049 -0.02972 -0.00260 -0.03222 3.00843 D23 0.95259 -0.00081 -0.03790 -0.00142 -0.03931 0.91328 D24 -1.17755 -0.00060 -0.04258 -0.00062 -0.04317 -1.22072 D25 2.35854 -0.00063 -0.01653 -0.11864 -0.13533 2.22321 D26 -1.85853 -0.00063 -0.00963 -0.11866 -0.12808 -1.98661 D27 0.26251 -0.00046 -0.00527 -0.12085 -0.12616 0.13635 D28 -0.99031 0.00073 0.01062 0.00608 0.01661 -0.97370 D29 3.10913 -0.00002 -0.00243 0.01040 0.00796 3.11708 D30 1.02932 0.00021 -0.00098 0.00926 0.00829 1.03761 D31 1.11172 0.00038 0.00900 0.00502 0.01394 1.12566 D32 -1.07203 -0.00037 -0.00405 0.00934 0.00529 -1.06674 D33 3.13135 -0.00014 -0.00259 0.00820 0.00563 3.13698 D34 -3.06439 0.00062 0.01639 0.00620 0.02249 -3.04190 D35 1.03504 -0.00013 0.00334 0.01052 0.01384 1.04888 D36 -1.04476 0.00010 0.00480 0.00938 0.01417 -1.03059 D37 -1.59286 -0.00029 0.02026 -0.03435 -0.01397 -1.60683 D38 2.60913 0.00057 0.02134 -0.03548 -0.01416 2.59497 D39 0.52436 -0.00000 0.02285 -0.03689 -0.01414 0.51022 D40 -1.31571 0.00014 -0.00852 0.00376 -0.00477 -1.32048 D41 0.94824 -0.00002 0.00406 -0.00587 -0.00190 0.94634 D42 2.89630 0.00010 0.00335 -0.00016 0.00318 2.89948 D43 0.83522 -0.00031 -0.00386 -0.00020 -0.00402 0.83121 D44 3.09917 -0.00047 0.00872 -0.00983 -0.00114 3.09803 D45 -1.23595 -0.00034 0.00801 -0.00411 0.00393 -1.23202 D46 2.95675 0.00031 0.00098 0.00052 0.00149 2.95824 D47 -1.06248 0.00015 0.01356 -0.00911 0.00436 -1.05812 D48 0.88557 0.00027 0.01284 -0.00340 0.00944 0.89501 D49 -2.74335 -0.00000 -0.01897 -0.02233 -0.04115 -2.78449 D50 1.36421 -0.00067 -0.03227 -0.01919 -0.05167 1.31254 D51 -0.71691 -0.00068 -0.02879 -0.02048 -0.04922 -0.76613 D52 -2.79797 0.00028 0.06505 0.01504 0.08020 -2.71777 D53 -0.69866 0.00024 0.06557 0.01410 0.07982 -0.61884 D54 1.36388 -0.00020 0.05821 0.01126 0.06958 1.43346 D55 1.26658 0.00036 0.05690 0.02005 0.07680 1.34338 D56 -2.91729 0.00031 0.05742 0.01911 0.07642 -2.84087 D57 -0.85475 -0.00012 0.05006 0.01627 0.06618 -0.78857 D58 -0.70481 0.00042 0.05666 0.01858 0.07524 -0.62956 D59 1.39451 0.00037 0.05719 0.01764 0.07486 1.46937 D60 -2.82614 -0.00006 0.04982 0.01480 0.06462 -2.76152 D61 -0.97840 0.00010 -0.00178 0.00285 0.00092 -0.97748 D62 1.30217 0.00042 0.00957 -0.00526 0.00418 1.30635 D63 -2.98273 0.00011 0.00244 -0.00285 -0.00056 -2.98329 D64 3.08033 -0.00039 0.01988 0.02179 0.04166 3.12199 D65 1.01508 0.00103 0.03157 0.02334 0.05487 1.06995 D66 -1.08778 0.00058 0.03136 0.02552 0.05693 -1.03085 D67 2.24852 0.00035 0.02409 -0.05778 -0.03427 2.21425 D68 0.07317 -0.00118 0.01789 -0.06108 -0.04290 0.03028 D69 -1.87118 0.00184 0.02350 -0.04959 -0.02580 -1.89698 D70 2.59599 -0.00076 -0.02387 -0.07420 -0.09752 2.49847 D71 0.36031 0.00055 -0.01954 -0.06498 -0.08511 0.27520 D72 -1.81689 -0.00145 -0.01655 -0.07198 -0.08849 -1.90537 D73 -2.50090 -0.00018 0.01778 0.06612 0.08397 -2.41693 D74 -0.27964 -0.00091 0.01502 0.06217 0.07720 -0.20244 D75 1.89314 0.00188 0.01684 0.07068 0.08743 1.98057 Item Value Threshold Converged? Maximum Force 0.013393 0.002500 NO RMS Force 0.001778 0.001667 NO Maximum Displacement 0.237481 0.010000 NO RMS Displacement 0.058946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535328 0.000000 3 C 2.494266 1.545015 0.000000 4 C 2.845074 2.492784 1.528027 0.000000 5 C 2.398707 2.935751 2.555082 1.548833 0.000000 6 C 3.112530 3.841978 3.275301 2.606089 1.527837 7 O 1.421450 2.386012 3.732956 4.114015 3.603464 8 O 2.423584 1.421946 2.425816 2.918410 3.509093 9 O 2.929839 2.437722 1.427824 2.417821 2.991053 10 O 4.163056 3.744729 2.397932 1.422329 2.477081 11 O 1.403390 2.444323 2.884540 2.430766 1.440244 12 O 3.930854 4.957381 4.605189 3.756503 2.372527 13 P 2.694727 3.909318 5.158432 5.448883 4.609038 14 O 3.811704 4.744318 6.104009 6.647608 5.960381 15 O 2.847150 4.296255 5.167879 5.335323 4.234020 16 O 3.575060 4.796814 5.992994 5.927466 4.942978 17 H 1.095604 2.162467 2.769058 3.275816 2.707516 18 H 2.143075 1.098867 2.175588 3.448334 3.899891 19 H 3.449760 2.172359 1.098003 2.140977 3.486368 20 H 3.153600 2.651211 2.106926 1.098032 2.133602 21 H 3.267811 3.831333 3.470481 2.158654 1.095958 22 H 3.935332 4.339893 3.390623 2.662434 2.135398 23 H 2.808840 3.605525 3.208848 3.061265 2.182534 24 H 3.100314 1.957544 3.015156 3.761982 4.443425 25 H 3.609055 2.858676 1.961524 3.197801 3.939609 26 H 4.729794 4.412158 3.212464 1.949323 2.755806 27 H 4.615708 5.643349 5.216523 4.491032 3.219673 28 H 3.691471 5.057896 5.938008 6.213587 5.135675 29 H 4.446338 5.604873 6.875307 6.875912 5.913871 6 7 8 9 10 6 C 0.000000 7 O 4.354023 0.000000 8 O 4.762234 2.751744 0.000000 9 O 2.998223 4.240561 3.672572 0.000000 10 O 2.972254 5.494045 4.194836 2.819687 0.000000 11 O 2.489669 2.269368 2.896024 3.469140 3.705221 12 O 1.425287 4.902247 5.735232 4.403436 4.099226 13 P 5.034082 1.595342 4.334757 5.407257 6.772335 14 O 6.318403 2.621269 5.153214 6.261506 7.971334 15 O 4.163872 2.527221 5.087735 5.054223 6.472304 16 O 5.558662 2.511082 4.849668 6.467156 7.260975 17 H 2.844412 2.061797 3.360602 2.629718 4.385483 18 H 4.568661 2.661444 2.093400 2.636987 4.557462 19 H 4.258278 4.537653 2.625275 2.090280 2.628310 20 H 3.493513 4.168492 2.492646 3.328262 2.085482 21 H 2.105970 4.265561 4.105353 4.021354 2.805116 22 H 1.098502 5.272236 5.254596 2.969272 2.466043 23 H 1.097066 4.020694 4.760089 2.587913 3.560983 24 H 5.628736 3.173487 0.966333 4.170513 4.949023 25 H 3.934414 4.789264 4.046861 0.967505 3.455609 26 H 3.361262 5.985501 4.640748 3.762802 0.969263 27 H 1.951847 5.586278 6.544195 4.772696 4.664155 28 H 4.906830 3.283635 5.904095 5.679774 7.307783 29 H 6.494382 3.257300 5.603045 7.332193 8.221317 11 12 13 14 15 11 O 0.000000 12 O 3.027880 0.000000 13 P 3.263881 5.230859 0.000000 14 O 4.641408 6.585041 1.480050 0.000000 15 O 3.204575 4.177467 1.629521 2.599749 0.000000 16 O 3.564622 5.452525 1.620352 2.588558 2.601300 17 H 2.067465 3.696600 2.848276 3.827809 2.476081 18 H 3.358215 5.717851 4.027840 4.539547 4.476011 19 H 3.853784 5.599141 6.041289 6.885630 6.192168 20 H 2.633399 4.444550 5.589108 6.786232 5.750842 21 H 2.004444 2.375994 5.161052 6.590282 4.817313 22 H 3.383110 2.097940 6.067640 7.311730 5.209325 23 H 2.683932 2.094234 4.593946 5.728928 3.603206 24 H 3.787470 6.641344 4.693154 5.261377 5.611971 25 H 4.333502 5.334485 5.963159 6.643231 5.691495 26 H 4.023295 4.229016 7.233742 8.510732 6.957172 27 H 3.883012 0.968686 5.776068 7.043919 4.522856 28 H 4.162522 4.867981 2.128801 2.557175 0.972529 29 H 4.530358 6.340868 2.136764 2.557237 3.183956 16 17 18 19 20 16 O 0.000000 17 H 4.005815 0.000000 18 H 5.171684 2.414266 0.000000 19 H 6.857235 3.789796 2.568742 0.000000 20 H 5.857512 3.868602 3.683764 2.398577 0.000000 21 H 5.165459 3.686911 4.861740 4.267014 2.376739 22 H 6.629045 3.658627 5.037987 4.200536 3.643993 23 H 5.405110 2.182832 4.102406 4.243777 4.009743 24 H 5.293859 3.941818 2.142110 2.972583 3.341259 25 H 7.137241 3.278706 2.726052 2.185638 4.000720 26 H 7.526689 5.058679 5.319330 3.393523 2.234695 27 H 6.097741 4.185951 6.301749 6.204086 5.278970 28 H 3.138939 3.178298 5.079406 6.945940 6.675858 29 H 0.971916 4.825742 5.873039 7.709924 6.778067 21 22 23 24 25 21 H 0.000000 22 H 2.575530 0.000000 23 H 3.017040 1.769938 0.000000 24 H 5.070232 6.095446 5.524155 0.000000 25 H 4.959279 3.819014 3.441239 4.347486 0.000000 26 H 2.692981 2.858983 4.152639 5.436480 4.421528 27 H 3.302421 2.348672 2.331125 7.421251 5.641402 28 H 5.740543 5.912146 4.232059 6.346498 6.231649 29 H 6.126351 7.572201 6.291810 5.939794 7.956177 26 27 28 29 26 H 0.000000 27 H 4.840492 0.000000 28 H 7.832783 5.064325 0.000000 29 H 8.490909 6.938820 3.479370 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 6 0 0.187476 -0.455699 0.165002 2 6 0 -0.647699 -1.741110 0.251224 3 6 0 -2.120269 -1.342487 0.495576 4 6 0 -2.549115 -0.377963 -0.609254 5 6 0 -1.622014 0.859342 -0.701141 6 6 0 -1.815352 1.916702 0.384629 7 8 0 1.516552 -0.830247 -0.172329 8 8 0 -0.545914 -2.470215 -0.965319 9 8 0 -2.252283 -0.707407 1.767554 10 8 0 -3.914198 -0.032828 -0.408133 11 8 0 -0.261461 0.409286 -0.844830 12 8 0 -1.344387 3.150534 -0.151369 13 15 0 2.839000 0.020191 0.097863 14 8 0 3.936904 -0.660972 0.819786 15 8 0 2.279943 1.341686 0.870163 16 8 0 3.259959 0.505437 -1.389709 17 1 0 0.188272 0.044320 1.139849 18 1 0 -0.277213 -2.324399 1.105637 19 1 0 -2.754968 -2.236326 0.433768 20 1 0 -2.416723 -0.929936 -1.549186 21 1 0 -1.826012 1.370056 -1.649129 22 1 0 -2.886900 1.957873 0.622950 23 1 0 -1.283731 1.647578 1.305773 24 1 0 -0.283156 -3.377169 -0.759912 25 1 0 -2.468803 -1.382937 2.425464 26 1 0 -4.262494 0.294143 -1.251489 27 1 0 -1.477955 3.834274 0.521693 28 1 0 2.941208 1.580951 1.541947 29 1 0 4.224402 0.423797 -1.478057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7692928 0.3139992 0.2631420 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1478.0427480622 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) = -1254.83262849 A.U. after 12 cycles Convg = 0.6516D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004231600 RMS 0.000687604 Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 4.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00266 0.00539 0.00906 0.01043 Eigenvalues --- 0.01224 0.01343 0.01363 0.01658 0.02461 Eigenvalues --- 0.03113 0.03453 0.04377 0.04660 0.04933 Eigenvalues --- 0.05046 0.05254 0.05442 0.05477 0.05661 Eigenvalues --- 0.05898 0.05990 0.06181 0.06436 0.06744 Eigenvalues --- 0.06904 0.07372 0.07397 0.09356 0.09999 Eigenvalues --- 0.10922 0.11196 0.13718 0.14334 0.14513 Eigenvalues --- 0.14723 0.15473 0.15827 0.16000 0.16023 Eigenvalues --- 0.16136 0.16160 0.16457 0.16518 0.18370 Eigenvalues --- 0.18822 0.19693 0.21592 0.22275 0.22872 Eigenvalues --- 0.23922 0.25763 0.26056 0.26377 0.26963 Eigenvalues --- 0.28490 0.29072 0.34159 0.34281 0.34405 Eigenvalues --- 0.34423 0.34487 0.34695 0.35375 0.36987 Eigenvalues --- 0.39723 0.41192 0.41387 0.41640 0.42100 Eigenvalues --- 0.45646 0.51108 0.51178 0.51364 0.51525 Eigenvalues --- 0.59636 0.72693 0.77098 0.86375 0.98732 Eigenvalues --- 1.025791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.06945 0.25571 0.07640 -1.04446 0.65266 DIIS coeff's: 0.26158 -0.46375 0.13909 0.09616 0.03535 DIIS coeff's: -0.11241 0.03422 Cosine: 0.781 > 0.000 Length: 1.071 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.06538167 RMS(Int)= 0.00893072 Iteration 2 RMS(Cart)= 0.00901115 RMS(Int)= 0.00022725 Iteration 3 RMS(Cart)= 0.00020785 RMS(Int)= 0.00007775 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007775 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90135 -0.00041 0.00128 0.00056 0.00187 2.90322 R2 2.68615 -0.00054 -0.00382 -0.00149 -0.00531 2.68084 R3 2.65202 0.00051 -0.00122 0.00008 -0.00110 2.65092 R4 2.07039 -0.00035 0.00111 -0.00011 0.00100 2.07139 R5 2.91966 -0.00006 -0.00143 -0.00201 -0.00345 2.91621 R6 2.68709 0.00022 0.00069 -0.00086 -0.00017 2.68692 R7 2.07656 -0.00029 -0.00002 -0.00100 -0.00103 2.07553 R8 2.88755 -0.00031 -0.00100 0.00039 -0.00065 2.88690 R9 2.69820 0.00048 0.00046 0.00033 0.00079 2.69898 R10 2.07492 -0.00016 -0.00017 -0.00088 -0.00105 2.07388 R11 2.92687 -0.00026 0.00051 0.00153 0.00202 2.92889 R12 2.68781 -0.00009 -0.00019 -0.00191 -0.00210 2.68571 R13 2.07498 -0.00004 0.00086 -0.00000 0.00086 2.07584 R14 2.88719 0.00083 -0.00144 0.00179 0.00035 2.88754 R15 2.72167 -0.00047 -0.00116 -0.00106 -0.00220 2.71946 R16 2.07106 -0.00005 0.00016 0.00045 0.00061 2.07167 R17 2.69340 0.00029 -0.00190 -0.00122 -0.00312 2.69028 R18 2.07587 0.00005 0.00090 0.00042 0.00132 2.07719 R19 2.07315 -0.00014 0.00070 -0.00078 -0.00008 2.07307 R20 3.01476 0.00138 -0.00543 0.00554 0.00012 3.01487 R21 1.82610 -0.00008 -0.00133 -0.00051 -0.00185 1.82426 R22 1.82832 0.00013 -0.00084 -0.00031 -0.00114 1.82718 R23 1.83164 0.00021 -0.00050 0.00029 -0.00021 1.83143 R24 1.83055 0.00003 -0.00056 0.00003 -0.00053 1.83002 R25 2.79689 0.00021 0.00258 0.00227 0.00485 2.80174 R26 3.07935 -0.00423 -0.01542 -0.00621 -0.02162 3.05773 R27 3.06202 -0.00421 -0.01257 -0.00551 -0.01808 3.04394 R28 1.83781 -0.00058 0.00053 0.00405 0.00458 1.84240 R29 1.83665 -0.00046 -0.00056 0.00288 0.00232 1.83898 A1 1.87690 0.00034 -0.00629 0.00065 -0.00561 1.87129 A2 1.96321 0.00001 0.00221 -0.00143 0.00067 1.96388 A3 1.90977 -0.00037 0.00570 0.00193 0.00760 1.91737 A4 1.86581 -0.00013 -0.00297 -0.00242 -0.00543 1.86037 A5 1.90788 -0.00001 0.00274 0.00022 0.00312 1.91100 A6 1.93820 0.00018 -0.00149 0.00097 -0.00079 1.93741 A7 1.88740 -0.00012 0.00218 -0.00075 0.00149 1.88888 A8 1.92016 0.00041 0.00094 0.00282 0.00379 1.92395 A9 1.88039 -0.00019 -0.00178 -0.00096 -0.00277 1.87762 A10 1.91328 -0.00018 -0.00290 -0.00370 -0.00669 1.90659 A11 1.91275 0.00012 -0.00067 0.00066 -0.00008 1.91266 A12 1.94864 -0.00003 0.00238 0.00191 0.00430 1.95294 A13 1.89231 0.00017 -0.00173 -0.00208 -0.00389 1.88841 A14 1.92173 0.00030 -0.00442 0.00142 -0.00290 1.91882 A15 1.90923 -0.00017 0.00034 -0.00034 -0.00010 1.90913 A16 1.91497 -0.00048 0.00453 -0.00153 0.00303 1.91799 A17 1.88696 0.00003 -0.00218 0.00186 -0.00042 1.88653 A18 1.93776 0.00014 0.00353 0.00061 0.00413 1.94190 A19 1.95969 -0.00029 0.00115 0.00037 0.00154 1.96123 A20 1.89683 0.00006 -0.00288 0.00050 -0.00239 1.89444 A21 1.84189 0.00001 -0.00107 -0.00112 -0.00217 1.83972 A22 1.97037 0.00018 0.00229 0.00153 0.00378 1.97416 A23 1.85316 0.00020 -0.00235 0.00125 -0.00110 1.85206 A24 1.93772 -0.00016 0.00280 -0.00279 -0.00001 1.93770 A25 2.02079 -0.00075 0.00039 -0.00085 -0.00047 2.02032 A26 1.89837 0.00030 -0.00087 0.00167 0.00084 1.89921 A27 1.88827 0.00007 -0.00095 0.00052 -0.00046 1.88781 A28 1.98964 0.00029 0.00340 -0.00105 0.00231 1.99195 A29 1.84279 0.00042 -0.00280 0.00058 -0.00219 1.84060 A30 1.80818 -0.00029 0.00053 -0.00086 -0.00031 1.80787 A31 1.86506 0.00036 -0.00218 0.00175 -0.00044 1.86462 A32 1.87922 0.00051 -0.00226 0.00139 -0.00087 1.87835 A33 1.94508 -0.00062 0.00200 -0.00085 0.00117 1.94625 A34 1.95139 -0.00032 0.00265 -0.00102 0.00155 1.95293 A35 1.94765 -0.00001 0.00140 -0.00078 0.00061 1.94825 A36 1.87520 0.00009 -0.00151 -0.00044 -0.00199 1.87321 A37 2.20734 -0.00253 0.02055 -0.01249 0.00806 2.21540 A38 1.89531 -0.00003 0.00456 0.00087 0.00544 1.90075 A39 1.89222 0.00006 0.00051 -0.00068 -0.00017 1.89205 A40 1.87937 -0.00024 0.00325 -0.00149 0.00176 1.88113 A41 2.00756 -0.00018 -0.00145 0.00123 -0.00019 2.00737 A42 1.87986 -0.00038 0.00422 -0.00146 0.00276 1.88262 A43 2.04001 -0.00037 0.00671 -0.00708 -0.00031 2.03970 A44 1.80101 0.00040 0.00488 0.00224 0.00690 1.80791 A45 1.79211 -0.00189 0.00206 -0.00672 -0.00483 1.78728 A46 1.97856 0.00056 -0.00379 0.00813 0.00432 1.98288 A47 1.97459 0.00150 -0.00627 0.00861 0.00222 1.97681 A48 1.85602 -0.00050 -0.00219 -0.00712 -0.00968 1.84634 A49 1.86881 0.00238 -0.01500 0.01061 -0.00439 1.86442 A50 1.89241 0.00022 -0.00386 -0.00156 -0.00542 1.88699 D1 -3.05678 -0.00001 0.01015 -0.00224 0.00789 -3.04889 D2 -0.96761 -0.00007 0.00844 -0.00554 0.00288 -0.96473 D3 1.16033 0.00002 0.01085 -0.00209 0.00869 1.16902 D4 -1.00708 0.00005 0.00377 -0.00561 -0.00188 -1.00896 D5 1.08209 -0.00001 0.00206 -0.00891 -0.00689 1.07520 D6 -3.07315 0.00008 0.00447 -0.00546 -0.00108 -3.07423 D7 1.15584 0.00001 0.00699 -0.00394 0.00321 1.15905 D8 -3.03817 -0.00005 0.00528 -0.00724 -0.00180 -3.03998 D9 -0.91023 0.00004 0.00769 -0.00379 0.00401 -0.90622 D10 -2.74951 0.00025 0.04514 0.03010 0.07541 -2.67410 D11 1.42163 0.00012 0.04804 0.03277 0.08060 1.50223 D12 -0.67773 -0.00001 0.05005 0.03290 0.08299 -0.59474 D13 1.04582 -0.00016 -0.00261 -0.00146 -0.00400 1.04182 D14 3.10209 0.00017 -0.01082 -0.00299 -0.01384 3.08825 D15 -1.10125 0.00018 -0.01028 -0.00366 -0.01382 -1.11508 D16 0.96310 0.00026 -0.00391 0.00658 0.00270 0.96581 D17 -1.13204 0.00056 -0.00576 0.00889 0.00312 -1.12892 D18 3.01714 0.00030 -0.00750 0.00743 -0.00008 3.01706 D19 -1.13039 -0.00005 -0.00469 0.00577 0.00113 -1.12926 D20 3.05765 0.00025 -0.00654 0.00808 0.00155 3.05919 D21 0.92364 -0.00001 -0.00828 0.00663 -0.00165 0.92199 D22 3.00843 0.00002 -0.00522 0.00537 0.00019 3.00862 D23 0.91328 0.00032 -0.00707 0.00768 0.00061 0.91389 D24 -1.22072 0.00006 -0.00881 0.00623 -0.00259 -1.22332 D25 2.22321 -0.00094 -0.08959 -0.15469 -0.24432 1.97889 D26 -1.98661 -0.00096 -0.08816 -0.15616 -0.24431 -2.23092 D27 0.13635 -0.00095 -0.08958 -0.15660 -0.24616 -0.10981 D28 -0.97370 -0.00013 -0.00087 -0.00127 -0.00213 -0.97584 D29 3.11708 -0.00019 -0.00248 -0.00388 -0.00633 3.11075 D30 1.03761 -0.00003 -0.00368 -0.00026 -0.00394 1.03367 D31 1.12566 0.00005 -0.00451 -0.00172 -0.00624 1.11941 D32 -1.06674 -0.00001 -0.00612 -0.00434 -0.01045 -1.07719 D33 3.13698 0.00015 -0.00732 -0.00071 -0.00805 3.12892 D34 -3.04190 -0.00004 0.00116 -0.00075 0.00037 -3.04154 D35 1.04888 -0.00010 -0.00045 -0.00336 -0.00383 1.04505 D36 -1.03059 0.00006 -0.00165 0.00027 -0.00144 -1.03203 D37 -1.60683 0.00008 -0.04233 -0.02876 -0.07114 -1.67797 D38 2.59497 -0.00002 -0.04042 -0.02613 -0.06644 2.52853 D39 0.51022 0.00016 -0.04259 -0.02784 -0.07049 0.43973 D40 -1.32048 0.00009 0.00051 -0.00382 -0.00335 -1.32383 D41 0.94634 0.00014 0.00483 -0.00449 0.00025 0.94660 D42 2.89948 -0.00001 0.00453 -0.00441 0.00008 2.89955 D43 0.83121 0.00008 -0.00074 -0.00170 -0.00242 0.82879 D44 3.09803 0.00013 0.00357 -0.00237 0.00118 3.09922 D45 -1.23202 -0.00003 0.00327 -0.00229 0.00101 -1.23101 D46 2.95824 0.00012 0.00252 -0.00340 -0.00090 2.95734 D47 -1.05812 0.00017 0.00683 -0.00407 0.00271 -1.05542 D48 0.89501 0.00001 0.00653 -0.00399 0.00253 0.89754 D49 -2.78449 -0.00046 0.00474 -0.03309 -0.02831 -2.81280 D50 1.31254 -0.00025 0.00378 -0.03504 -0.03120 1.28134 D51 -0.76613 -0.00051 0.00347 -0.03571 -0.03234 -0.79847 D52 -2.71777 -0.00013 0.02088 -0.00140 0.01948 -2.69830 D53 -0.61884 -0.00004 0.02144 -0.00089 0.02060 -0.59824 D54 1.43346 0.00002 0.01935 -0.00106 0.01831 1.45177 D55 1.34338 -0.00015 0.01858 -0.00203 0.01650 1.35988 D56 -2.84087 -0.00006 0.01914 -0.00152 0.01762 -2.82325 D57 -0.78857 0.00000 0.01705 -0.00169 0.01533 -0.77324 D58 -0.62956 -0.00019 0.01791 -0.00083 0.01705 -0.61251 D59 1.46937 -0.00011 0.01847 -0.00033 0.01817 1.48754 D60 -2.76152 -0.00004 0.01638 -0.00050 0.01589 -2.74563 D61 -0.97748 0.00003 -0.00127 0.00586 0.00456 -0.97292 D62 1.30635 -0.00049 0.00135 0.00529 0.00660 1.31295 D63 -2.98329 -0.00003 -0.00005 0.00498 0.00488 -2.97841 D64 3.12199 0.00071 0.00894 0.03420 0.04312 -3.11807 D65 1.06995 0.00005 0.01152 0.03201 0.04358 1.11353 D66 -1.03085 0.00017 0.01086 0.03382 0.04464 -0.98621 D67 2.21425 0.00054 -0.05983 -0.03629 -0.09629 2.11796 D68 0.03028 -0.00026 -0.06347 -0.04400 -0.10715 -0.07688 D69 -1.89698 0.00077 -0.06238 -0.03482 -0.09734 -1.99432 D70 2.49847 0.00048 -0.11359 -0.06503 -0.17860 2.31987 D71 0.27520 0.00031 -0.12311 -0.06284 -0.18600 0.08920 D72 -1.90537 -0.00160 -0.11065 -0.07395 -0.18458 -2.08995 D73 -2.41693 0.00037 0.13298 0.06832 0.20155 -2.21538 D74 -0.20244 -0.00052 0.13931 0.05998 0.19910 -0.00333 D75 1.98057 0.00082 0.12828 0.07080 0.19901 2.17958 Item Value Threshold Converged? Maximum Force 0.004232 0.002500 NO RMS Force 0.000688 0.001667 YES Maximum Displacement 0.419350 0.010000 NO RMS Displacement 0.068563 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536316 0.000000 3 C 2.494926 1.543189 0.000000 4 C 2.842619 2.487521 1.527683 0.000000 5 C 2.397082 2.933517 2.557009 1.549900 0.000000 6 C 3.117003 3.845091 3.279160 2.606769 1.528021 7 O 1.418640 2.379708 3.726678 4.102547 3.595699 8 O 2.427536 1.421855 2.418506 2.904737 3.501899 9 O 2.925804 2.434063 1.428241 2.420439 2.992830 10 O 4.161262 3.738052 2.394708 1.421218 2.480173 11 O 1.402806 2.445228 2.887636 2.431451 1.439079 12 O 3.947846 4.967155 4.609039 3.751520 2.370993 13 P 2.697741 3.891191 5.151240 5.465429 4.646867 14 O 3.783738 4.676813 6.038217 6.619660 5.967579 15 O 2.863609 4.307679 5.195171 5.371257 4.279108 16 O 3.610070 4.812372 6.037472 6.012272 5.052948 17 H 1.096132 2.169289 2.778496 3.282032 2.711716 18 H 2.141463 1.098324 2.173519 3.443660 3.897258 19 H 3.449819 2.170268 1.097450 2.139956 3.487309 20 H 3.147608 2.641735 2.105285 1.098487 2.134013 21 H 3.266133 3.828199 3.471912 2.159477 1.096281 22 H 3.930040 4.329351 3.379435 2.655523 2.135420 23 H 2.814885 3.617996 3.225297 3.071083 2.183498 24 H 3.015228 1.960362 3.101703 3.816742 4.428636 25 H 3.640353 2.887513 1.961340 3.184139 3.938794 26 H 4.723679 4.409243 3.214464 1.949451 2.746062 27 H 4.614683 5.643427 5.219860 4.493316 3.219256 28 H 3.607058 4.943129 5.827115 6.150297 5.113358 29 H 4.429752 5.525585 6.842383 6.903868 6.005925 6 7 8 9 10 6 C 0.000000 7 O 4.358039 0.000000 8 O 4.759927 2.747555 0.000000 9 O 3.003330 4.234533 3.666247 0.000000 10 O 2.975529 5.483766 4.176484 2.825563 0.000000 11 O 2.490723 2.262062 2.897591 3.467986 3.706323 12 O 1.423637 4.923624 5.738225 4.409670 4.090458 13 P 5.078556 1.595403 4.330898 5.389824 6.791561 14 O 6.329899 2.623228 5.114517 6.177087 7.940246 15 O 4.228537 2.525127 5.096798 5.082611 6.517937 16 O 5.669912 2.498786 4.875848 6.499451 7.355127 17 H 2.855548 2.061986 3.367685 2.634346 4.394451 18 H 4.572459 2.656605 2.095878 2.632360 4.551876 19 H 4.260834 4.529264 2.615275 2.093105 2.622479 20 H 3.493926 4.149215 2.471972 3.329401 2.084857 21 H 2.104678 4.255831 4.095790 4.023981 2.808217 22 H 1.099200 5.267118 5.239293 2.958947 2.463889 23 H 1.097022 4.026833 4.767810 2.605994 3.575338 24 H 5.621047 2.999567 0.965355 4.238542 5.034362 25 H 3.933962 4.827030 4.063898 0.966901 3.420887 26 H 3.342416 5.971061 4.630873 3.765577 0.969153 27 H 1.952046 5.586823 6.540031 4.777367 4.673827 28 H 4.892588 3.228384 5.821790 5.543722 7.247651 29 H 6.626044 3.178847 5.504958 7.312490 8.268651 11 12 13 14 15 11 O 0.000000 12 O 3.037478 0.000000 13 P 3.303826 5.317278 0.000000 14 O 4.660973 6.656600 1.482617 0.000000 15 O 3.234638 4.272992 1.618079 2.595767 0.000000 16 O 3.663887 5.609683 1.610783 2.584415 2.575079 17 H 2.066817 3.720066 2.834670 3.775475 2.492948 18 H 3.356873 5.730372 3.982975 4.431415 4.475170 19 H 3.856142 5.599204 6.026107 6.806163 6.214556 20 H 2.632454 4.439162 5.603318 6.762644 5.776015 21 H 2.003454 2.366709 5.213013 6.621995 4.863976 22 H 3.381404 2.098110 6.100542 7.302210 5.269700 23 H 2.681664 2.093179 4.617942 5.716022 3.654821 24 H 3.712191 6.608959 4.487308 5.011203 5.463946 25 H 4.350361 5.338214 5.980255 6.591183 5.756176 26 H 4.016688 4.191961 7.255944 8.491157 6.992520 27 H 3.878394 0.968404 5.829282 7.081234 4.587259 28 H 4.143802 4.942006 2.117046 2.532060 0.974954 29 H 4.600225 6.560528 2.125201 2.536901 3.235185 16 17 18 19 20 16 O 0.000000 17 H 4.021510 0.000000 18 H 5.147870 2.418057 0.000000 19 H 6.892112 3.798765 2.567390 0.000000 20 H 5.940332 3.870553 3.674691 2.396474 0.000000 21 H 5.301415 3.690229 4.858306 4.267110 2.377537 22 H 6.737157 3.660243 5.026763 4.188089 3.640195 23 H 5.479260 2.194818 4.116245 4.260623 4.017058 24 H 5.087623 3.878568 2.149424 3.121315 3.391506 25 H 7.191660 3.323351 2.769784 2.175546 3.989870 26 H 7.630613 5.058877 5.317752 3.400493 2.244939 27 H 6.217921 4.187917 6.302122 6.207218 5.280479 28 H 3.190209 3.053933 4.926480 6.825025 6.620688 29 H 0.973145 4.820423 5.744916 7.647550 6.784842 21 22 23 24 25 21 H 0.000000 22 H 2.581707 0.000000 23 H 3.014545 1.769171 0.000000 24 H 5.046826 6.111312 5.517262 0.000000 25 H 4.953767 3.785614 3.467159 4.470444 0.000000 26 H 2.681685 2.838145 4.145770 5.524670 4.388180 27 H 3.302285 2.366285 2.316886 7.383796 5.642735 28 H 5.755046 5.879685 4.172917 6.099319 6.119411 29 H 6.256162 7.692815 6.387959 5.575699 7.948923 26 27 28 29 26 H 0.000000 27 H 4.824955 0.000000 28 H 7.782708 5.104510 0.000000 29 H 8.554280 7.138749 3.640516 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 6 0 0.192771 -0.423365 0.144744 2 6 0 -0.611349 -1.729001 0.239454 3 6 0 -2.088129 -1.368144 0.504663 4 6 0 -2.551604 -0.415593 -0.596087 5 6 0 -1.657055 0.845840 -0.699806 6 6 0 -1.869579 1.901509 0.384281 7 8 0 1.518212 -0.772154 -0.221443 8 8 0 -0.517876 -2.453691 -0.980284 9 8 0 -2.213751 -0.735885 1.779159 10 8 0 -3.923154 -0.110774 -0.382087 11 8 0 -0.287800 0.432152 -0.857758 12 8 0 -1.460223 3.148072 -0.168213 13 15 0 2.849206 0.045130 0.103843 14 8 0 3.896935 -0.661743 0.878923 15 8 0 2.304409 1.387387 0.824759 16 8 0 3.340779 0.502708 -1.360261 17 1 0 0.202679 0.079306 1.118771 18 1 0 -0.214296 -2.302328 1.087960 19 1 0 -2.700809 -2.276954 0.449133 20 1 0 -2.412362 -0.966278 -1.536317 21 1 0 -1.884755 1.349352 -1.646621 22 1 0 -2.937256 1.899835 0.645631 23 1 0 -1.309609 1.660045 1.296194 24 1 0 -0.028873 -3.270824 -0.821924 25 1 0 -2.466031 -1.406045 2.428880 26 1 0 -4.283608 0.231375 -1.214112 27 1 0 -1.568719 3.825799 0.514957 28 1 0 2.848096 1.519383 1.623205 29 1 0 4.266863 0.224321 -1.469249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7705936 0.3114337 0.2616314 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1477.2926461295 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) = -1254.83346803 A.U. after 12 cycles Convg = 0.7230D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003971551 RMS 0.000829917 Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 6.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00259 0.00543 0.00720 0.00981 Eigenvalues --- 0.01219 0.01347 0.01366 0.01861 0.02457 Eigenvalues --- 0.03132 0.03468 0.04377 0.04660 0.04940 Eigenvalues --- 0.05146 0.05296 0.05438 0.05504 0.05665 Eigenvalues --- 0.05895 0.05993 0.06160 0.06437 0.06768 Eigenvalues --- 0.06950 0.07380 0.07419 0.09374 0.09997 Eigenvalues --- 0.10937 0.11288 0.13659 0.14056 0.14416 Eigenvalues --- 0.14724 0.15394 0.15822 0.16000 0.16027 Eigenvalues --- 0.16116 0.16185 0.16256 0.16474 0.18377 Eigenvalues --- 0.18814 0.19668 0.21815 0.22274 0.22784 Eigenvalues --- 0.24313 0.25785 0.26166 0.26718 0.26986 Eigenvalues --- 0.28334 0.29024 0.34171 0.34283 0.34417 Eigenvalues --- 0.34423 0.34482 0.34702 0.35382 0.37212 Eigenvalues --- 0.39774 0.41309 0.41435 0.41678 0.42414 Eigenvalues --- 0.50851 0.51127 0.51351 0.51392 0.54967 Eigenvalues --- 0.61067 0.75475 0.77098 0.86897 0.98767 Eigenvalues --- 1.041391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08354 -0.00027 0.20582 -0.53291 0.02434 DIIS coeff's: 0.21948 Cosine: 0.899 > 0.620 Length: 0.865 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05338957 RMS(Int)= 0.02491486 Iteration 2 RMS(Cart)= 0.02410562 RMS(Int)= 0.00207627 Iteration 3 RMS(Cart)= 0.00207616 RMS(Int)= 0.00006705 Iteration 4 RMS(Cart)= 0.00000950 RMS(Int)= 0.00006680 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90322 0.00006 0.00245 0.00101 0.00349 2.90670 R2 2.68084 0.00162 -0.00368 -0.00277 -0.00645 2.67439 R3 2.65092 0.00105 -0.00285 0.00132 -0.00151 2.64941 R4 2.07139 -0.00040 0.00213 -0.00039 0.00174 2.07313 R5 2.91621 -0.00031 -0.00184 -0.00440 -0.00626 2.90994 R6 2.68692 -0.00068 -0.00252 -0.00235 -0.00486 2.68206 R7 2.07553 0.00001 0.00148 -0.00077 0.00070 2.07623 R8 2.88690 -0.00006 0.00044 -0.00063 -0.00020 2.88670 R9 2.69898 0.00021 -0.00201 0.00154 -0.00047 2.69851 R10 2.07388 -0.00026 0.00100 -0.00144 -0.00044 2.07344 R11 2.92889 -0.00066 0.00151 0.00122 0.00271 2.93159 R12 2.68571 0.00035 -0.00252 -0.00101 -0.00352 2.68219 R13 2.07584 -0.00011 0.00146 0.00029 0.00175 2.07759 R14 2.88754 0.00089 -0.00223 0.00287 0.00065 2.88819 R15 2.71946 0.00006 -0.00276 -0.00349 -0.00623 2.71324 R16 2.07167 -0.00015 0.00083 0.00058 0.00141 2.07308 R17 2.69028 0.00116 -0.00309 -0.00028 -0.00337 2.68691 R18 2.07719 -0.00025 0.00138 0.00075 0.00213 2.07932 R19 2.07307 0.00005 0.00061 -0.00094 -0.00032 2.07275 R20 3.01487 0.00397 0.00339 0.00473 0.00812 3.02299 R21 1.82426 0.00082 -0.00070 -0.00000 -0.00071 1.82355 R22 1.82718 0.00042 -0.00056 -0.00027 -0.00083 1.82635 R23 1.83143 0.00040 -0.00042 0.00053 0.00011 1.83155 R24 1.83002 0.00026 -0.00070 -0.00001 -0.00071 1.82931 R25 2.80174 -0.00208 0.00234 0.00243 0.00477 2.80651 R26 3.05773 0.00166 -0.01237 -0.02038 -0.03275 3.02497 R27 3.04394 0.00147 -0.01056 -0.01712 -0.02768 3.01626 R28 1.84240 -0.00278 0.00523 0.00049 0.00572 1.84812 R29 1.83898 -0.00166 0.00325 -0.00007 0.00318 1.84216 A1 1.87129 0.00092 -0.00779 -0.00020 -0.00800 1.86329 A2 1.96388 -0.00029 0.00277 -0.00189 0.00082 1.96470 A3 1.91737 -0.00082 0.00678 0.00136 0.00814 1.92551 A4 1.86037 0.00005 -0.00220 -0.00195 -0.00418 1.85619 A5 1.91100 -0.00011 0.00142 0.00335 0.00491 1.91591 A6 1.93741 0.00030 -0.00138 -0.00059 -0.00218 1.93523 A7 1.88888 -0.00004 0.00201 0.00303 0.00509 1.89397 A8 1.92395 0.00125 -0.00122 0.00976 0.00861 1.93255 A9 1.87762 -0.00022 -0.00428 0.00080 -0.00350 1.87412 A10 1.90659 -0.00105 0.00069 -0.01275 -0.01213 1.89446 A11 1.91266 0.00034 -0.00134 0.00031 -0.00101 1.91166 A12 1.95294 -0.00024 0.00395 -0.00075 0.00323 1.95616 A13 1.88841 0.00077 -0.00133 -0.00094 -0.00232 1.88609 A14 1.91882 -0.00017 -0.00188 -0.00294 -0.00477 1.91405 A15 1.90913 -0.00021 -0.00067 0.00027 -0.00041 1.90871 A16 1.91799 -0.00052 0.00468 0.00021 0.00495 1.92294 A17 1.88653 -0.00004 -0.00378 0.00281 -0.00103 1.88550 A18 1.94190 0.00019 0.00286 0.00063 0.00348 1.94538 A19 1.96123 -0.00080 0.00433 -0.00185 0.00253 1.96376 A20 1.89444 0.00047 -0.00341 -0.00228 -0.00574 1.88869 A21 1.83972 0.00025 -0.00218 -0.00094 -0.00312 1.83660 A22 1.97416 -0.00005 0.00283 0.00342 0.00627 1.98042 A23 1.85206 0.00039 -0.00438 0.00255 -0.00181 1.85025 A24 1.93770 -0.00025 0.00257 -0.00114 0.00141 1.93911 A25 2.02032 -0.00084 0.00169 -0.00471 -0.00305 2.01727 A26 1.89921 0.00066 0.00024 0.00201 0.00224 1.90145 A27 1.88781 -0.00006 -0.00143 0.00078 -0.00066 1.88715 A28 1.99195 -0.00011 0.00296 -0.00198 0.00094 1.99288 A29 1.84060 0.00062 -0.00421 0.00462 0.00043 1.84103 A30 1.80787 -0.00022 0.00018 0.00006 0.00026 1.80813 A31 1.86462 0.00049 -0.00155 0.00199 0.00042 1.86504 A32 1.87835 0.00071 -0.00560 0.00333 -0.00225 1.87610 A33 1.94625 -0.00092 0.00553 -0.00491 0.00063 1.94688 A34 1.95293 -0.00050 0.00228 -0.00055 0.00169 1.95462 A35 1.94825 0.00003 0.00278 -0.00019 0.00257 1.95082 A36 1.87321 0.00018 -0.00353 0.00034 -0.00315 1.87006 A37 2.21540 -0.00273 0.01434 -0.01027 0.00407 2.21947 A38 1.90075 -0.00107 0.00428 -0.00228 0.00200 1.90274 A39 1.89205 0.00013 -0.00080 -0.00092 -0.00172 1.89033 A40 1.88113 -0.00039 0.00325 -0.00101 0.00224 1.88337 A41 2.00737 -0.00003 -0.00093 -0.00065 -0.00159 2.00577 A42 1.88262 -0.00052 0.00412 -0.00138 0.00274 1.88537 A43 2.03970 -0.00192 -0.00755 -0.01200 -0.01959 2.02011 A44 1.80791 0.00154 -0.00059 0.00967 0.00913 1.81704 A45 1.78728 0.00014 0.00619 -0.00812 -0.00190 1.78538 A46 1.98288 0.00049 0.00579 0.01216 0.01827 2.00115 A47 1.97681 0.00169 0.00112 0.01616 0.01740 1.99421 A48 1.84634 -0.00208 -0.00556 -0.02139 -0.02685 1.81949 A49 1.86442 0.00296 0.00054 0.02148 0.02202 1.88645 A50 1.88699 0.00145 0.00973 0.00584 0.01557 1.90256 D1 -3.04889 0.00017 0.00758 0.00436 0.01191 -3.03698 D2 -0.96473 -0.00040 0.00891 -0.00359 0.00531 -0.95942 D3 1.16902 -0.00008 0.01040 0.00193 0.01228 1.18131 D4 -1.00896 0.00064 0.00155 0.00081 0.00235 -1.00661 D5 1.07520 0.00006 0.00288 -0.00714 -0.00425 1.07095 D6 -3.07423 0.00038 0.00437 -0.00162 0.00272 -3.07151 D7 1.15905 0.00022 0.00641 -0.00029 0.00623 1.16527 D8 -3.03998 -0.00036 0.00774 -0.00824 -0.00037 -3.04035 D9 -0.90622 -0.00004 0.00922 -0.00272 0.00660 -0.89962 D10 -2.67410 0.00032 0.00780 0.06886 0.07679 -2.59731 D11 1.50223 0.00015 0.01016 0.07223 0.08223 1.58446 D12 -0.59474 -0.00018 0.01233 0.07222 0.08458 -0.51016 D13 1.04182 -0.00072 -0.00079 -0.00270 -0.00343 1.03839 D14 3.08825 0.00026 -0.01006 -0.00519 -0.01525 3.07300 D15 -1.11508 0.00033 -0.01051 -0.00265 -0.01306 -1.12814 D16 0.96581 0.00033 -0.00684 0.00129 -0.00550 0.96030 D17 -1.12892 0.00059 -0.01065 0.00333 -0.00730 -1.13623 D18 3.01706 0.00061 -0.01255 0.00428 -0.00828 3.00878 D19 -1.12926 -0.00054 -0.00700 -0.00488 -0.01181 -1.14108 D20 3.05919 -0.00028 -0.01080 -0.00284 -0.01361 3.04558 D21 0.92199 -0.00026 -0.01271 -0.00189 -0.01459 0.90740 D22 3.00862 0.00023 -0.01155 0.00414 -0.00736 3.00125 D23 0.91389 0.00049 -0.01535 0.00618 -0.00916 0.90473 D24 -1.22332 0.00051 -0.01726 0.00712 -0.01014 -1.23345 D25 1.97889 -0.00150 -0.01883 -0.35320 -0.37204 1.60685 D26 -2.23092 -0.00145 -0.01672 -0.35144 -0.36814 -2.59906 D27 -0.10981 -0.00191 -0.01528 -0.36029 -0.37558 -0.48539 D28 -0.97584 -0.00014 0.00548 0.00000 0.00550 -0.97034 D29 3.11075 0.00014 0.00127 -0.00141 -0.00009 3.11065 D30 1.03367 0.00007 0.00120 0.00157 0.00277 1.03644 D31 1.11941 -0.00019 0.00519 -0.00402 0.00118 1.12060 D32 -1.07719 0.00010 0.00098 -0.00542 -0.00441 -1.08159 D33 3.12892 0.00003 0.00091 -0.00244 -0.00154 3.12738 D34 -3.04154 -0.00029 0.00918 -0.00136 0.00782 -3.03372 D35 1.04505 -0.00001 0.00498 -0.00276 0.00223 1.04728 D36 -1.03203 -0.00008 0.00491 0.00022 0.00509 -1.02694 D37 -1.67797 0.00028 0.01529 -0.05606 -0.04080 -1.71877 D38 2.52853 -0.00025 0.01511 -0.05323 -0.03804 2.49050 D39 0.43973 0.00002 0.01509 -0.05729 -0.04225 0.39748 D40 -1.32383 0.00027 -0.00778 0.00674 -0.00108 -1.32491 D41 0.94660 0.00001 -0.00206 0.00180 -0.00032 0.94628 D42 2.89955 0.00004 -0.00244 0.00324 0.00076 2.90031 D43 0.82879 0.00023 -0.00684 0.00490 -0.00191 0.82688 D44 3.09922 -0.00003 -0.00112 -0.00004 -0.00114 3.09807 D45 -1.23101 0.00000 -0.00150 0.00140 -0.00007 -1.23108 D46 2.95734 0.00015 -0.00488 0.00731 0.00242 2.95976 D47 -1.05542 -0.00011 0.00084 0.00237 0.00319 -1.05223 D48 0.89754 -0.00008 0.00046 0.00381 0.00426 0.90180 D49 -2.81280 -0.00074 -0.02217 -0.06593 -0.08810 -2.90090 D50 1.28134 -0.00002 -0.02725 -0.06424 -0.09147 1.18987 D51 -0.79847 -0.00031 -0.02536 -0.06903 -0.09442 -0.89289 D52 -2.69830 -0.00015 0.02693 -0.02614 0.00079 -2.69750 D53 -0.59824 -0.00009 0.02568 -0.02392 0.00180 -0.59645 D54 1.45177 0.00004 0.02121 -0.02424 -0.00304 1.44873 D55 1.35988 -0.00022 0.02229 -0.02277 -0.00050 1.35938 D56 -2.82325 -0.00016 0.02105 -0.02055 0.00051 -2.82274 D57 -0.77324 -0.00003 0.01658 -0.02087 -0.00433 -0.77757 D58 -0.61251 -0.00028 0.02313 -0.02466 -0.00153 -0.61404 D59 1.48754 -0.00022 0.02188 -0.02244 -0.00052 1.48702 D60 -2.74563 -0.00009 0.01741 -0.02276 -0.00536 -2.75099 D61 -0.97292 -0.00009 0.00211 -0.00103 0.00106 -0.97186 D62 1.31295 -0.00075 0.00706 -0.00742 -0.00037 1.31257 D63 -2.97841 -0.00019 0.00354 -0.00280 0.00072 -2.97769 D64 -3.11807 0.00076 0.01694 0.06540 0.08233 -3.03574 D65 1.11353 -0.00012 0.02339 0.06046 0.08387 1.19740 D66 -0.98621 -0.00002 0.02441 0.06054 0.08495 -0.90126 D67 2.11796 0.00002 0.01554 -0.07593 -0.06069 2.05728 D68 -0.07688 -0.00059 0.01267 -0.09153 -0.07860 -0.15548 D69 -1.99432 0.00111 0.01690 -0.06885 -0.05192 -2.04623 D70 2.31987 0.00015 -0.00813 -0.14024 -0.14815 2.17173 D71 0.08920 0.00112 -0.00170 -0.14003 -0.14202 -0.05282 D72 -2.08995 0.00017 -0.00333 -0.15284 -0.15611 -2.24606 D73 -2.21538 0.00036 -0.00195 0.16347 0.16158 -2.05380 D74 -0.00333 -0.00092 -0.00629 0.15251 0.14622 0.14289 D75 2.17958 -0.00070 -0.00190 0.16289 0.16093 2.34050 Item Value Threshold Converged? Maximum Force 0.003972 0.002500 NO RMS Force 0.000830 0.001667 YES Maximum Displacement 0.612161 0.010000 NO RMS Displacement 0.069008 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538162 0.000000 3 C 2.498319 1.539876 0.000000 4 C 2.840445 2.482652 1.527576 0.000000 5 C 2.392403 2.929437 2.560277 1.551332 0.000000 6 C 3.113176 3.839837 3.280772 2.605775 1.528363 7 O 1.415225 2.371530 3.719497 4.089779 3.585233 8 O 2.434250 1.419283 2.403281 2.892658 3.497840 9 O 2.928981 2.427032 1.427990 2.424336 3.002067 10 O 4.157730 3.728659 2.388194 1.419354 2.484972 11 O 1.402009 2.446811 2.892603 2.431956 1.435783 12 O 3.943820 4.962507 4.609876 3.750110 2.370236 13 P 2.701354 3.871473 5.144739 5.481355 4.683122 14 O 3.752394 4.593339 5.964888 6.581943 5.970684 15 O 2.883735 4.314757 5.227378 5.422857 4.347452 16 O 3.622657 4.817888 6.060849 6.065755 5.119058 17 H 1.097051 2.177528 2.793701 3.288600 2.711695 18 H 2.140709 1.098696 2.170143 3.439169 3.891814 19 H 3.451693 2.166881 1.097217 2.138924 3.488986 20 H 3.143497 2.636019 2.103459 1.099415 2.134531 21 H 3.263061 3.825751 3.474751 2.160786 1.097027 22 H 3.925273 4.320656 3.376462 2.650482 2.134853 23 H 2.813445 3.612770 3.225530 3.068646 2.184117 24 H 2.861194 1.959134 3.192004 3.841974 4.345028 25 H 3.662963 2.898023 1.959651 3.176681 3.944387 26 H 4.706618 4.411691 3.220683 1.949358 2.711640 27 H 4.573890 5.615071 5.215369 4.500652 3.217162 28 H 3.531568 4.834564 5.725252 6.091126 5.093038 29 H 4.397250 5.451041 6.794205 6.889859 6.033066 6 7 8 9 10 6 C 0.000000 7 O 4.355581 0.000000 8 O 4.754822 2.743850 0.000000 9 O 3.012675 4.232797 3.651167 0.000000 10 O 2.978902 5.470688 4.157068 2.825951 0.000000 11 O 2.489036 2.255154 2.905122 3.475606 3.707099 12 O 1.421853 4.923705 5.737155 4.417273 4.094022 13 P 5.118924 1.599698 4.327344 5.380314 6.808689 14 O 6.347039 2.613139 5.045354 6.103620 7.900450 15 O 4.311181 2.523853 5.110028 5.118814 6.578288 16 O 5.727835 2.488794 4.909051 6.511292 7.413110 17 H 2.854468 2.063214 3.376573 2.650937 4.400846 18 H 4.564195 2.651341 2.096145 2.619368 4.541969 19 H 4.263121 4.517541 2.590910 2.095131 2.615313 20 H 3.493632 4.129736 2.457746 3.331123 2.084935 21 H 2.105834 4.245585 4.094243 4.033239 2.814016 22 H 1.100326 5.262285 5.227068 2.965255 2.463420 23 H 1.096850 4.031155 4.763522 2.611895 3.574243 24 H 5.546229 2.728134 0.964981 4.308569 5.103248 25 H 3.939823 4.848885 4.056603 0.966460 3.396314 26 H 3.280981 5.949091 4.642971 3.755186 0.969213 27 H 1.952043 5.542696 6.519360 4.777516 4.706539 28 H 4.875911 3.188423 5.747040 5.424636 7.188185 29 H 6.681442 3.116475 5.424981 7.280137 8.265109 11 12 13 14 15 11 O 0.000000 12 O 3.035542 0.000000 13 P 3.345141 5.379080 0.000000 14 O 4.675537 6.714764 1.485142 0.000000 15 O 3.290678 4.371558 1.600748 2.598392 0.000000 16 O 3.727094 5.688049 1.596136 2.588678 2.523453 17 H 2.065323 3.713806 2.823425 3.738496 2.504139 18 H 3.356344 5.722204 3.936368 4.309464 4.456497 19 H 3.858077 5.599803 6.009160 6.712239 6.238801 20 H 2.631376 4.439113 5.617059 6.721104 5.819303 21 H 2.001397 2.367818 5.264512 6.647433 4.941975 22 H 3.378843 2.098594 6.134644 7.304859 5.350171 23 H 2.683139 2.093268 4.649545 5.725354 3.731295 24 H 3.546092 6.486041 4.185687 4.663716 5.218248 25 H 4.366059 5.343816 5.984986 6.527049 5.805869 26 H 3.993927 4.123817 7.263693 8.451873 7.023720 27 H 3.849496 0.968027 5.828399 7.080456 4.617969 28 H 4.132450 4.983130 2.119155 2.559335 0.977983 29 H 4.618628 6.661987 2.124036 2.565580 3.251492 16 17 18 19 20 16 O 0.000000 17 H 4.007460 0.000000 18 H 5.122076 2.422129 0.000000 19 H 6.908418 3.814513 2.567359 0.000000 20 H 5.999045 3.874442 3.670481 2.390991 0.000000 21 H 5.391999 3.689783 4.854854 4.267291 2.378853 22 H 6.794349 3.661802 5.015768 4.186695 3.636788 23 H 5.516881 2.195664 4.106629 4.262143 4.015388 24 H 4.776257 3.762843 2.198712 3.302412 3.411794 25 H 7.212947 3.364218 2.784331 2.169473 3.981670 26 H 7.684960 5.038072 5.320556 3.427796 2.276362 27 H 6.229487 4.137389 6.263739 6.209475 5.288149 28 H 3.214477 2.938869 4.778243 6.713058 6.569972 29 H 0.974828 4.795783 5.643217 7.575870 6.755151 21 22 23 24 25 21 H 0.000000 22 H 2.581526 0.000000 23 H 3.016557 1.767887 0.000000 24 H 4.946771 6.084207 5.442802 0.000000 25 H 4.955954 3.779735 3.478144 4.606212 0.000000 26 H 2.644791 2.765046 4.089113 5.606395 4.363043 27 H 3.314295 2.398862 2.291391 7.242893 5.642402 28 H 5.769361 5.849695 4.130105 5.788695 6.007721 29 H 6.307154 7.740331 6.434989 5.134257 7.921976 26 27 28 29 26 H 0.000000 27 H 4.790025 0.000000 28 H 7.707021 5.076121 0.000000 29 H 8.549958 7.190760 3.765080 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 6 0 0.195267 -0.387687 0.122110 2 6 0 -0.581319 -1.711431 0.224859 3 6 0 -2.061256 -1.389842 0.503399 4 6 0 -2.554067 -0.443033 -0.589386 5 6 0 -1.687114 0.838657 -0.700274 6 6 0 -1.914736 1.885680 0.389599 7 8 0 1.514056 -0.717732 -0.271246 8 8 0 -0.498476 -2.438116 -0.991459 9 8 0 -2.185757 -0.770945 1.784266 10 8 0 -3.929153 -0.177189 -0.359100 11 8 0 -0.313358 0.458688 -0.873169 12 8 0 -1.540836 3.142109 -0.161083 13 15 0 2.859265 0.059825 0.109348 14 8 0 3.852490 -0.715960 0.895038 15 8 0 2.347631 1.400901 0.817965 16 8 0 3.386213 0.545521 -1.316862 17 1 0 0.214025 0.119546 1.094675 18 1 0 -0.161966 -2.273104 1.070908 19 1 0 -2.651417 -2.312949 0.444505 20 1 0 -2.409061 -0.989727 -1.532155 21 1 0 -1.937023 1.339140 -1.643953 22 1 0 -2.980877 1.855195 0.660029 23 1 0 -1.344170 1.653174 1.297054 24 1 0 0.253685 -3.040995 -0.946990 25 1 0 -2.451052 -1.445920 2.423072 26 1 0 -4.290844 0.235339 -1.158083 27 1 0 -1.586467 3.803712 0.544094 28 1 0 2.761119 1.453563 1.702671 29 1 0 4.251956 0.133378 -1.492692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7730766 0.3099252 0.2607753 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1477.8179648726 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) = -1254.83499933 A.U. after 12 cycles Convg = 0.6008D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011360099 RMS 0.001772341 Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 8.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00252 0.00495 0.00560 0.00978 Eigenvalues --- 0.01214 0.01359 0.01378 0.01753 0.02478 Eigenvalues --- 0.03106 0.03469 0.04377 0.04660 0.04942 Eigenvalues --- 0.05169 0.05321 0.05428 0.05512 0.05624 Eigenvalues --- 0.05906 0.06008 0.06138 0.06447 0.06762 Eigenvalues --- 0.06953 0.07369 0.07425 0.09417 0.10018 Eigenvalues --- 0.10943 0.11311 0.13806 0.14303 0.14546 Eigenvalues --- 0.14703 0.15373 0.15818 0.16001 0.16018 Eigenvalues --- 0.16153 0.16182 0.16359 0.16717 0.18451 Eigenvalues --- 0.19196 0.19821 0.21918 0.22332 0.22725 Eigenvalues --- 0.24242 0.25339 0.26081 0.26417 0.27000 Eigenvalues --- 0.28179 0.29011 0.34174 0.34286 0.34423 Eigenvalues --- 0.34436 0.34478 0.34704 0.35360 0.37324 Eigenvalues --- 0.39870 0.41305 0.41445 0.41692 0.42372 Eigenvalues --- 0.50965 0.51133 0.51361 0.51441 0.57625 Eigenvalues --- 0.65270 0.77049 0.84754 0.97014 0.99067 Eigenvalues --- 1.328751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80402 -2.04240 1.23838 Cosine: 0.962 > 0.840 Length: 1.070 GDIIS step was calculated using 3 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04878695 RMS(Int)= 0.04370669 Iteration 2 RMS(Cart)= 0.02730453 RMS(Int)= 0.01579935 Iteration 3 RMS(Cart)= 0.01519456 RMS(Int)= 0.00086943 Iteration 4 RMS(Cart)= 0.00087231 RMS(Int)= 0.00002807 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002805 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002805 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90670 0.00006 0.00031 0.00245 0.00274 2.90944 R2 2.67439 0.00440 0.00086 -0.00243 -0.00158 2.67281 R3 2.64941 0.00186 0.00010 0.00031 0.00039 2.64980 R4 2.07313 -0.00066 0.00010 0.00050 0.00060 2.07373 R5 2.90994 -0.00004 -0.00047 -0.00593 -0.00643 2.90351 R6 2.68206 -0.00165 -0.00229 -0.00669 -0.00898 2.67308 R7 2.07623 0.00053 0.00114 0.00156 0.00269 2.07893 R8 2.88670 0.00046 0.00040 -0.00025 0.00016 2.88686 R9 2.69851 0.00010 -0.00084 0.00059 -0.00025 2.69826 R10 2.07344 -0.00043 0.00058 -0.00127 -0.00068 2.07276 R11 2.93159 -0.00114 -0.00020 0.00150 0.00132 2.93291 R12 2.68219 0.00101 -0.00014 -0.00241 -0.00255 2.67964 R13 2.07759 -0.00040 0.00021 0.00093 0.00114 2.07874 R14 2.88819 0.00098 0.00006 0.00171 0.00176 2.88995 R15 2.71324 0.00155 -0.00141 -0.00451 -0.00589 2.70734 R16 2.07308 -0.00040 0.00023 0.00102 0.00125 2.07433 R17 2.68691 0.00203 0.00071 -0.00195 -0.00123 2.68568 R18 2.07932 -0.00071 0.00005 0.00147 0.00152 2.08084 R19 2.07275 0.00018 -0.00010 -0.00068 -0.00078 2.07197 R20 3.02299 0.00502 0.00395 0.01206 0.01601 3.03900 R21 1.82355 0.00233 0.00107 0.00134 0.00241 1.82596 R22 1.82635 0.00070 0.00046 -0.00079 -0.00033 1.82601 R23 1.83155 0.00064 0.00021 0.00042 0.00063 1.83218 R24 1.82931 0.00050 0.00005 -0.00068 -0.00063 1.82867 R25 2.80651 -0.00549 -0.00134 0.00364 0.00229 2.80880 R26 3.02497 0.01136 0.00028 -0.02757 -0.02729 2.99768 R27 3.01626 0.01063 0.00009 -0.02223 -0.02215 2.99411 R28 1.84812 -0.00608 -0.00066 0.00369 0.00303 1.85115 R29 1.84216 -0.00363 -0.00020 0.00244 0.00224 1.84440 A1 1.86329 0.00140 0.00032 -0.00842 -0.00807 1.85522 A2 1.96470 -0.00039 -0.00010 0.00367 0.00354 1.96824 A3 1.92551 -0.00134 -0.00178 0.00540 0.00364 1.92915 A4 1.85619 0.00027 0.00208 -0.00584 -0.00370 1.85250 A5 1.91591 -0.00026 0.00005 0.00453 0.00457 1.92047 A6 1.93523 0.00043 -0.00048 0.00001 -0.00045 1.93478 A7 1.89397 -0.00010 0.00139 0.00619 0.00754 1.90151 A8 1.93255 0.00184 0.00138 0.01227 0.01373 1.94628 A9 1.87412 -0.00024 0.00038 -0.00267 -0.00227 1.87185 A10 1.89446 -0.00159 -0.00091 -0.01585 -0.01681 1.87765 A11 1.91166 0.00067 -0.00044 0.00035 -0.00011 1.91155 A12 1.95616 -0.00053 -0.00169 0.00018 -0.00160 1.95457 A13 1.88609 0.00153 0.00183 -0.00014 0.00164 1.88773 A14 1.91405 -0.00042 -0.00015 -0.00552 -0.00568 1.90837 A15 1.90871 -0.00037 -0.00013 0.00011 0.00001 1.90873 A16 1.92294 -0.00084 0.00014 0.00249 0.00267 1.92562 A17 1.88550 -0.00013 -0.00019 0.00084 0.00067 1.88618 A18 1.94538 0.00028 -0.00144 0.00225 0.00080 1.94618 A19 1.96376 -0.00129 0.00007 -0.00085 -0.00079 1.96297 A20 1.88869 0.00118 -0.00102 -0.00379 -0.00480 1.88389 A21 1.83660 0.00039 0.00012 -0.00177 -0.00165 1.83496 A22 1.98042 -0.00052 0.00022 0.00554 0.00577 1.98620 A23 1.85025 0.00068 -0.00006 0.00019 0.00011 1.85035 A24 1.93911 -0.00043 0.00071 0.00027 0.00097 1.94009 A25 2.01727 -0.00075 -0.00116 -0.00309 -0.00425 2.01302 A26 1.90145 0.00073 0.00047 0.00178 0.00224 1.90370 A27 1.88715 -0.00009 0.00003 -0.00061 -0.00057 1.88657 A28 1.99288 -0.00026 -0.00131 0.00163 0.00034 1.99322 A29 1.84103 0.00056 0.00189 0.00072 0.00261 1.84363 A30 1.80813 -0.00013 0.00036 -0.00033 0.00003 1.80816 A31 1.86504 0.00064 0.00054 0.00090 0.00145 1.86649 A32 1.87610 0.00099 -0.00046 0.00046 -0.00000 1.87610 A33 1.94688 -0.00108 -0.00058 -0.00158 -0.00216 1.94471 A34 1.95462 -0.00071 -0.00035 0.00061 0.00027 1.95488 A35 1.95082 -0.00004 0.00081 0.00208 0.00290 1.95372 A36 1.87006 0.00019 -0.00004 -0.00253 -0.00257 1.86749 A37 2.21947 -0.00267 -0.00416 -0.00269 -0.00685 2.21262 A38 1.90274 -0.00288 -0.00317 -0.00714 -0.01031 1.89243 A39 1.89033 0.00030 -0.00072 -0.00061 -0.00134 1.88899 A40 1.88337 -0.00054 -0.00023 0.00156 0.00132 1.88469 A41 2.00577 0.00017 -0.00065 0.00065 -0.00004 2.00573 A42 1.88537 -0.00057 -0.00075 0.00216 0.00141 1.88678 A43 2.02011 -0.00153 -0.00951 -0.01534 -0.02479 1.99531 A44 1.81704 0.00147 -0.00075 0.00848 0.00771 1.82475 A45 1.78538 0.00148 0.00275 -0.00701 -0.00427 1.78111 A46 2.00115 -0.00042 0.00578 0.01796 0.02388 2.02503 A47 1.99421 0.00049 0.00695 0.01790 0.02493 2.01914 A48 1.81949 -0.00124 -0.00594 -0.02615 -0.03205 1.78744 A49 1.88645 0.00213 0.01432 0.02078 0.03510 1.92155 A50 1.90256 0.00165 0.01190 0.01085 0.02275 1.92531 D1 -3.03698 0.00035 -0.00012 0.02341 0.02329 -3.01370 D2 -0.95942 -0.00057 0.00044 0.01513 0.01559 -0.94383 D3 1.18131 -0.00025 -0.00055 0.02115 0.02062 1.20193 D4 -1.00661 0.00132 0.00261 0.01317 0.01579 -0.99083 D5 1.07095 0.00040 0.00317 0.00489 0.00809 1.07904 D6 -3.07151 0.00072 0.00218 0.01091 0.01312 -3.05838 D7 1.16527 0.00058 0.00064 0.01998 0.02059 1.18587 D8 -3.04035 -0.00034 0.00120 0.01170 0.01290 -3.02745 D9 -0.89962 -0.00002 0.00021 0.01772 0.01793 -0.88169 D10 -2.59731 0.00043 -0.01959 0.09582 0.07620 -2.52111 D11 1.58446 0.00002 -0.02086 0.09894 0.07812 1.66258 D12 -0.51016 -0.00051 -0.02152 0.09986 0.07833 -0.43183 D13 1.03839 -0.00122 0.00135 -0.01248 -0.01112 1.02727 D14 3.07300 0.00043 0.00302 -0.02425 -0.02123 3.05177 D15 -1.12814 0.00051 0.00410 -0.02231 -0.01821 -1.14635 D16 0.96030 0.00036 -0.00481 -0.00749 -0.01232 0.94798 D17 -1.13623 0.00070 -0.00602 -0.00719 -0.01322 -1.14945 D18 3.00878 0.00086 -0.00406 -0.00650 -0.01058 2.99820 D19 -1.14108 -0.00086 -0.00675 -0.01663 -0.02335 -1.16442 D20 3.04558 -0.00052 -0.00796 -0.01634 -0.02425 3.02133 D21 0.90740 -0.00036 -0.00600 -0.01564 -0.02161 0.88579 D22 3.00125 0.00039 -0.00381 -0.00698 -0.01080 2.99045 D23 0.90473 0.00073 -0.00502 -0.00668 -0.01171 0.89302 D24 -1.23345 0.00089 -0.00306 -0.00599 -0.00906 -1.24252 D25 1.60685 -0.00211 0.00213 -0.50970 -0.50751 1.09934 D26 -2.59906 -0.00213 0.00406 -0.50466 -0.50071 -3.09977 D27 -0.48539 -0.00270 0.00177 -0.51483 -0.51302 -0.99841 D28 -0.97034 -0.00033 0.00437 0.00017 0.00456 -0.96578 D29 3.11065 0.00036 0.00481 -0.00355 0.00126 3.11191 D30 1.03644 0.00007 0.00440 -0.00107 0.00334 1.03978 D31 1.12060 -0.00041 0.00538 -0.00517 0.00022 1.12082 D32 -1.08159 0.00029 0.00581 -0.00889 -0.00308 -1.08467 D33 3.12738 -0.00000 0.00540 -0.00641 -0.00100 3.12638 D34 -3.03372 -0.00066 0.00361 -0.00035 0.00328 -3.03044 D35 1.04728 0.00004 0.00405 -0.00407 -0.00002 1.04726 D36 -1.02694 -0.00025 0.00364 -0.00159 0.00206 -1.02487 D37 -1.71877 0.00053 0.03423 -0.06116 -0.02696 -1.74573 D38 2.49050 -0.00058 0.03200 -0.05911 -0.02710 2.46339 D39 0.39748 -0.00003 0.03301 -0.06328 -0.03026 0.36722 D40 -1.32491 0.00022 0.00203 0.00391 0.00595 -1.31897 D41 0.94628 -0.00012 -0.00035 0.00519 0.00485 0.95112 D42 2.90031 0.00004 0.00032 0.00537 0.00569 2.90600 D43 0.82688 0.00039 0.00091 0.00249 0.00339 0.83027 D44 3.09807 0.00005 -0.00147 0.00376 0.00229 3.10036 D45 -1.23108 0.00021 -0.00081 0.00394 0.00313 -1.22795 D46 2.95976 0.00001 0.00189 0.00635 0.00825 2.96801 D47 -1.05223 -0.00033 -0.00049 0.00762 0.00714 -1.04508 D48 0.90180 -0.00017 0.00018 0.00780 0.00799 0.90979 D49 -2.90090 -0.00079 -0.02215 -0.08842 -0.11057 -3.01147 D50 1.18987 0.00035 -0.02161 -0.08837 -0.10997 1.07990 D51 -0.89289 0.00013 -0.02220 -0.09260 -0.11480 -1.00769 D52 -2.69750 -0.00019 -0.01454 -0.00503 -0.01957 -2.71707 D53 -0.59645 -0.00015 -0.01489 -0.00358 -0.01847 -0.61491 D54 1.44873 0.00009 -0.01555 -0.00724 -0.02278 1.42595 D55 1.35938 -0.00029 -0.01290 -0.00627 -0.01917 1.34021 D56 -2.82274 -0.00025 -0.01325 -0.00482 -0.01807 -2.84081 D57 -0.77757 -0.00001 -0.01391 -0.00848 -0.02238 -0.79995 D58 -0.61404 -0.00035 -0.01383 -0.00711 -0.02095 -0.63499 D59 1.48702 -0.00031 -0.01419 -0.00566 -0.01985 1.46717 D60 -2.75099 -0.00007 -0.01485 -0.00932 -0.02417 -2.77516 D61 -0.97186 -0.00014 -0.00297 0.00149 -0.00146 -0.97332 D62 1.31257 -0.00075 -0.00524 0.00017 -0.00506 1.30751 D63 -2.97769 -0.00028 -0.00338 0.00159 -0.00178 -2.97946 D64 -3.03574 0.00071 0.00792 0.08806 0.09598 -2.93976 D65 1.19740 -0.00050 0.00833 0.08662 0.09495 1.29235 D66 -0.90126 -0.00022 0.00806 0.08798 0.09604 -0.80523 D67 2.05728 -0.00028 0.04361 -0.08918 -0.04563 2.01165 D68 -0.15548 0.00013 0.04302 -0.10887 -0.06579 -0.22127 D69 -2.04623 0.00051 0.04878 -0.08099 -0.03221 -2.07844 D70 2.17173 -0.00011 0.06317 -0.19805 -0.13488 2.03685 D71 -0.05282 0.00100 0.07190 -0.19684 -0.12499 -0.17781 D72 -2.24606 0.00158 0.06380 -0.21164 -0.14780 -2.39386 D73 -2.05380 0.00015 -0.07408 0.22357 0.14957 -1.90423 D74 0.14289 -0.00041 -0.07985 0.21008 0.13023 0.27312 D75 2.34050 -0.00155 -0.07246 0.22499 0.15244 2.49294 Item Value Threshold Converged? Maximum Force 0.011360 0.002500 NO RMS Force 0.001772 0.001667 NO Maximum Displacement 0.740719 0.010000 NO RMS Displacement 0.077681 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539611 0.000000 3 C 2.503486 1.536473 0.000000 4 C 2.841525 2.481438 1.527661 0.000000 5 C 2.389901 2.926590 2.560256 1.552029 0.000000 6 C 3.108767 3.827994 3.273682 2.603656 1.529297 7 O 1.414391 2.364956 3.714771 4.078986 3.578514 8 O 2.443074 1.414530 2.382146 2.886315 3.504883 9 O 2.937264 2.419243 1.427855 2.426554 3.004566 10 O 4.158847 3.722685 2.383048 1.418005 2.489139 11 O 1.402215 2.451087 2.896063 2.431986 1.432665 12 O 3.925176 4.945810 4.602647 3.753821 2.371758 13 P 2.703720 3.851229 5.138625 5.495619 4.717150 14 O 3.719502 4.507272 5.893066 6.540982 5.969497 15 O 2.896364 4.310826 5.250200 5.468388 4.410829 16 O 3.626469 4.821334 6.075082 6.102632 5.165745 17 H 1.097370 2.181688 2.814131 3.303776 2.717661 18 H 2.141296 1.100120 2.168133 3.438537 3.886555 19 H 3.454625 2.163632 1.096855 2.139235 3.489083 20 H 3.140541 2.636290 2.102693 1.100019 2.135651 21 H 3.261754 3.827432 3.475718 2.161450 1.097688 22 H 3.930553 4.318727 3.379759 2.652713 2.136252 23 H 2.810386 3.588220 3.201060 3.053654 2.183084 24 H 2.630323 1.949021 3.230942 3.754992 4.126642 25 H 3.683926 2.901819 1.958511 3.170742 3.944091 26 H 4.687675 4.416714 3.226075 1.949298 2.669304 27 H 4.508596 5.563466 5.195412 4.508384 3.212623 28 H 3.449177 4.719950 5.616708 6.018249 5.051998 29 H 4.355679 5.382671 6.739497 6.850909 6.024762 6 7 8 9 10 6 C 0.000000 7 O 4.357574 0.000000 8 O 4.752970 2.739837 0.000000 9 O 3.006080 4.240273 3.630144 0.000000 10 O 2.982504 5.461175 4.141176 2.824687 0.000000 11 O 2.487519 2.251525 2.926150 3.481401 3.707806 12 O 1.421201 4.911991 5.740583 4.406682 4.110007 13 P 5.158195 1.608172 4.323556 5.377813 6.825599 14 O 6.363019 2.600869 4.964066 6.043824 7.859954 15 O 4.388311 2.526735 5.119157 5.148051 6.633804 16 O 5.767819 2.482029 4.947958 6.517990 7.453372 17 H 2.856763 2.065964 3.382964 2.677907 4.418996 18 H 4.545275 2.652954 2.092002 2.605490 4.535237 19 H 4.257392 4.506503 2.557388 2.095291 2.609996 20 H 3.493910 4.108006 2.454646 3.332243 2.084906 21 H 2.109114 4.237978 4.110711 4.035417 2.817599 22 H 1.101132 5.269780 5.226401 2.972743 2.470061 23 H 1.096439 4.044240 4.748574 2.584103 3.560228 24 H 5.348619 2.397196 0.966254 4.345326 5.064842 25 H 3.930031 4.872211 4.036057 0.966284 3.376902 26 H 3.206801 5.925817 4.667226 3.733817 0.969548 27 H 1.952174 5.476733 6.491409 4.752424 4.750504 28 H 4.836129 3.157655 5.667181 5.304938 7.115382 29 H 6.700679 3.058840 5.357025 7.246472 8.233304 11 12 13 14 15 11 O 0.000000 12 O 3.024681 0.000000 13 P 3.383425 5.415968 0.000000 14 O 4.684054 6.745584 1.486355 0.000000 15 O 3.342638 4.440008 1.586305 2.606663 0.000000 16 O 3.772947 5.724588 1.584417 2.600249 2.471281 17 H 2.065434 3.690311 2.808816 3.702730 2.501819 18 H 3.359176 5.694990 3.894154 4.192848 4.425447 19 H 3.859779 5.596105 5.991701 6.617692 6.252465 20 H 2.629471 4.447213 5.625381 6.669675 5.855259 21 H 1.999254 2.380302 5.311186 6.663951 5.015133 22 H 3.379770 2.098835 6.174736 7.316481 5.430072 23 H 2.688262 2.094381 4.691495 5.745046 3.816204 24 H 3.246799 6.218544 3.858272 4.356933 4.910838 25 H 4.377122 5.330810 5.989861 6.469963 5.840628 26 H 3.965407 4.059986 7.263869 8.404624 7.041442 27 H 3.804713 0.967693 5.791753 7.042975 4.606913 28 H 4.102951 4.964501 2.131623 2.615818 0.979585 29 H 4.606274 6.694251 2.129934 2.619726 3.259539 16 17 18 19 20 16 O 0.000000 17 H 3.981209 0.000000 18 H 5.103564 2.419207 0.000000 19 H 6.917360 3.833513 2.568436 0.000000 20 H 6.039069 3.883468 3.673566 2.389462 0.000000 21 H 5.458191 3.693647 4.854578 4.268356 2.382535 22 H 6.836087 3.680515 5.009127 4.191438 3.639647 23 H 5.553050 2.200657 4.071964 4.237035 4.003811 24 H 4.408475 3.589337 2.326563 3.453440 3.309758 25 H 7.225970 3.405982 2.789049 2.163817 3.975911 26 H 7.713336 5.018262 5.324416 3.460631 2.315941 27 H 6.188891 4.058560 6.192814 6.199558 5.298128 28 H 3.232872 2.815006 4.630350 6.595301 6.503124 29 H 0.976014 4.759884 5.567088 7.502483 6.698040 21 22 23 24 25 21 H 0.000000 22 H 2.576686 0.000000 23 H 3.021095 1.766525 0.000000 24 H 4.695242 5.948103 5.264730 0.000000 25 H 4.953059 3.777927 3.452256 4.733985 0.000000 26 H 2.601116 2.677613 4.009136 5.559821 4.335595 27 H 3.333449 2.434796 2.264410 6.951465 5.616230 28 H 5.756204 5.805531 4.083686 5.462125 5.891760 29 H 6.311005 7.755802 6.466685 4.676900 7.894748 26 27 28 29 26 H 0.000000 27 H 4.758847 0.000000 28 H 7.603626 4.976884 0.000000 29 H 8.508191 7.164555 3.878207 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 6 0 0.198858 -0.354321 0.102509 2 6 0 -0.556557 -1.690501 0.222401 3 6 0 -2.040071 -1.401836 0.499187 4 6 0 -2.554318 -0.464358 -0.591883 5 6 0 -1.711344 0.833938 -0.704211 6 6 0 -1.954150 1.869060 0.395024 7 8 0 1.510027 -0.676113 -0.319140 8 8 0 -0.483070 -2.437351 -0.976645 9 8 0 -2.171244 -0.788998 1.782150 10 8 0 -3.933005 -0.232738 -0.354583 11 8 0 -0.334284 0.483649 -0.887326 12 8 0 -1.585160 3.133708 -0.138196 13 15 0 2.869931 0.064387 0.115069 14 8 0 3.807204 -0.785035 0.895615 15 8 0 2.388108 1.400242 0.821963 16 8 0 3.417127 0.592808 -1.274797 17 1 0 0.230953 0.158040 1.072394 18 1 0 -0.122839 -2.235156 1.074166 19 1 0 -2.609720 -2.337313 0.440247 20 1 0 -2.399784 -1.009138 -1.534950 21 1 0 -1.977948 1.333184 -1.644739 22 1 0 -3.022605 1.828045 0.658110 23 1 0 -1.390689 1.627561 1.304072 24 1 0 0.442807 -2.658436 -1.142537 25 1 0 -2.444953 -1.466627 2.414294 26 1 0 -4.287371 0.263184 -1.108579 27 1 0 -1.555681 3.770145 0.590164 28 1 0 2.660784 1.400408 1.762832 29 1 0 4.207948 0.087025 -1.541982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7766919 0.3091197 0.2603982 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1478.9901193451 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) = -1254.83701765 A.U. after 14 cycles Convg = 0.4374D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019268283 RMS 0.002640810 Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.16D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00215 0.00334 0.00564 0.00975 Eigenvalues --- 0.01210 0.01360 0.01370 0.01536 0.02480 Eigenvalues --- 0.03061 0.03452 0.04378 0.04656 0.04931 Eigenvalues --- 0.05161 0.05272 0.05407 0.05474 0.05603 Eigenvalues --- 0.05894 0.06012 0.06122 0.06474 0.06774 Eigenvalues --- 0.06921 0.07334 0.07411 0.09436 0.10024 Eigenvalues --- 0.10977 0.11465 0.13739 0.14171 0.14561 Eigenvalues --- 0.14684 0.15347 0.15690 0.15943 0.16002 Eigenvalues --- 0.16147 0.16236 0.16514 0.17007 0.18381 Eigenvalues --- 0.19055 0.19818 0.21923 0.22052 0.22651 Eigenvalues --- 0.23965 0.24510 0.26071 0.26410 0.27072 Eigenvalues --- 0.28133 0.29013 0.34160 0.34286 0.34423 Eigenvalues --- 0.34438 0.34472 0.34701 0.35349 0.37374 Eigenvalues --- 0.39909 0.41303 0.41445 0.41691 0.42261 Eigenvalues --- 0.50951 0.51136 0.51361 0.51447 0.55917 Eigenvalues --- 0.63644 0.76974 0.83028 0.88873 0.98877 Eigenvalues --- 1.047961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.32193 -0.32193 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.11929927 RMS(Int)= 0.01663900 Iteration 2 RMS(Cart)= 0.01679572 RMS(Int)= 0.00057119 Iteration 3 RMS(Cart)= 0.00056463 RMS(Int)= 0.00007480 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00007480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90944 -0.00055 0.00080 -0.00823 -0.00751 2.90193 R2 2.67281 0.00608 -0.00046 0.01447 0.01401 2.68682 R3 2.64980 0.00181 0.00011 0.00774 0.00789 2.65769 R4 2.07373 -0.00088 0.00018 -0.00514 -0.00497 2.06876 R5 2.90351 0.00095 -0.00187 0.00590 0.00403 2.90755 R6 2.67308 -0.00161 -0.00261 -0.01088 -0.01349 2.65959 R7 2.07893 0.00103 0.00078 0.00709 0.00788 2.08680 R8 2.88686 0.00100 0.00005 0.00122 0.00124 2.88810 R9 2.69826 0.00041 -0.00007 0.00167 0.00160 2.69985 R10 2.07276 -0.00027 -0.00020 0.00132 0.00112 2.07388 R11 2.93291 -0.00158 0.00038 -0.00634 -0.00588 2.92703 R12 2.67964 0.00153 -0.00074 0.00417 0.00343 2.68307 R13 2.07874 -0.00084 0.00033 -0.00308 -0.00275 2.07598 R14 2.88995 0.00067 0.00051 0.00545 0.00596 2.89591 R15 2.70734 0.00314 -0.00171 0.00058 -0.00113 2.70621 R16 2.07433 -0.00058 0.00036 -0.00082 -0.00046 2.07387 R17 2.68568 0.00233 -0.00036 0.00923 0.00887 2.69455 R18 2.08084 -0.00110 0.00044 -0.00274 -0.00230 2.07854 R19 2.07197 0.00027 -0.00023 -0.00236 -0.00258 2.06939 R20 3.03900 0.00530 0.00465 0.02394 0.02859 3.06760 R21 1.82596 0.00392 0.00070 0.01257 0.01327 1.83922 R22 1.82601 0.00077 -0.00010 0.00314 0.00304 1.82906 R23 1.83218 0.00061 0.00018 0.00206 0.00224 1.83442 R24 1.82867 0.00062 -0.00018 0.00080 0.00062 1.82929 R25 2.80880 -0.00839 0.00067 -0.01318 -0.01251 2.79629 R26 2.99768 0.01927 -0.00793 0.02319 0.01526 3.01294 R27 2.99411 0.01806 -0.00643 0.02052 0.01409 3.00820 R28 1.85115 -0.00828 0.00088 -0.01423 -0.01335 1.83780 R29 1.84440 -0.00514 0.00065 -0.00729 -0.00664 1.83776 A1 1.85522 0.00162 -0.00234 0.00881 0.00657 1.86179 A2 1.96824 0.00001 0.00103 0.00582 0.00658 1.97482 A3 1.92915 -0.00169 0.00106 -0.02414 -0.02307 1.90608 A4 1.85250 0.00000 -0.00107 0.00374 0.00263 1.85512 A5 1.92047 -0.00015 0.00133 -0.00137 -0.00010 1.92037 A6 1.93478 0.00034 -0.00013 0.00827 0.00826 1.94304 A7 1.90151 -0.00042 0.00219 0.00449 0.00643 1.90794 A8 1.94628 0.00055 0.00399 0.00031 0.00423 1.95051 A9 1.87185 0.00011 -0.00066 0.00294 0.00240 1.87425 A10 1.87765 0.00004 -0.00489 0.01117 0.00634 1.88399 A11 1.91155 0.00049 -0.00003 -0.00047 -0.00051 1.91104 A12 1.95457 -0.00076 -0.00046 -0.01809 -0.01860 1.93597 A13 1.88773 0.00176 0.00048 0.01597 0.01631 1.90404 A14 1.90837 -0.00045 -0.00165 0.00555 0.00402 1.91239 A15 1.90873 -0.00033 0.00000 0.00054 0.00046 1.90919 A16 1.92562 -0.00076 0.00078 -0.01160 -0.01092 1.91469 A17 1.88618 -0.00034 0.00020 0.00429 0.00446 1.89064 A18 1.94618 0.00019 0.00023 -0.01381 -0.01362 1.93256 A19 1.96297 -0.00128 -0.00023 -0.01111 -0.01148 1.95149 A20 1.88389 0.00166 -0.00139 0.00556 0.00421 1.88810 A21 1.83496 0.00037 -0.00048 0.00337 0.00293 1.83788 A22 1.98620 -0.00102 0.00168 -0.00320 -0.00151 1.98468 A23 1.85035 0.00073 0.00003 0.00818 0.00827 1.85863 A24 1.94009 -0.00042 0.00028 -0.00246 -0.00222 1.93786 A25 2.01302 -0.00026 -0.00124 -0.00439 -0.00559 2.00742 A26 1.90370 0.00054 0.00065 -0.00161 -0.00107 1.90263 A27 1.88657 -0.00004 -0.00017 0.00180 0.00164 1.88821 A28 1.99322 -0.00048 0.00010 -0.00382 -0.00374 1.98948 A29 1.84363 0.00024 0.00076 0.01136 0.01211 1.85574 A30 1.80816 0.00003 0.00001 -0.00219 -0.00214 1.80602 A31 1.86649 0.00068 0.00042 0.00594 0.00635 1.87283 A32 1.87610 0.00093 -0.00000 0.01002 0.01003 1.88613 A33 1.94471 -0.00081 -0.00063 -0.01115 -0.01176 1.93295 A34 1.95488 -0.00075 0.00008 -0.00691 -0.00688 1.94800 A35 1.95372 -0.00018 0.00084 -0.00084 0.00001 1.95373 A36 1.86749 0.00013 -0.00075 0.00300 0.00228 1.86977 A37 2.21262 -0.00107 -0.00199 -0.04452 -0.04651 2.16611 A38 1.89243 -0.00432 -0.00300 -0.04368 -0.04668 1.84576 A39 1.88899 0.00058 -0.00039 0.00123 0.00084 1.88983 A40 1.88469 -0.00048 0.00038 -0.00549 -0.00511 1.87959 A41 2.00573 0.00011 -0.00001 0.00405 0.00392 2.00965 A42 1.88678 -0.00039 0.00041 -0.00888 -0.00847 1.87830 A43 1.99531 -0.00038 -0.00720 -0.02416 -0.03119 1.96413 A44 1.82475 0.00100 0.00224 -0.01149 -0.00939 1.81536 A45 1.78111 0.00282 -0.00124 -0.00818 -0.00950 1.77161 A46 2.02503 -0.00163 0.00694 0.01994 0.02667 2.05170 A47 2.01914 -0.00141 0.00724 0.02907 0.03617 2.05531 A48 1.78744 0.00031 -0.00931 -0.00968 -0.01923 1.76821 A49 1.92155 0.00022 0.01020 0.07044 0.08064 2.00219 A50 1.92531 0.00124 0.00661 0.04127 0.04788 1.97319 D1 -3.01370 0.00029 0.00677 0.02519 0.03190 -2.98180 D2 -0.94383 0.00040 0.00453 0.04201 0.04653 -0.89730 D3 1.20193 -0.00013 0.00599 0.02167 0.02765 1.22958 D4 -0.99083 0.00128 0.00459 0.03814 0.04269 -0.94814 D5 1.07904 0.00139 0.00235 0.05496 0.05731 1.13636 D6 -3.05838 0.00086 0.00381 0.03463 0.03844 -3.01995 D7 1.18587 0.00043 0.00598 0.03478 0.04068 1.22655 D8 -3.02745 0.00054 0.00375 0.05161 0.05531 -2.97214 D9 -0.88169 0.00002 0.00521 0.03127 0.03643 -0.84526 D10 -2.52111 0.00048 0.02214 -0.09557 -0.07350 -2.59460 D11 1.66258 -0.00034 0.02270 -0.10867 -0.08588 1.57670 D12 -0.43183 -0.00067 0.02276 -0.12001 -0.09728 -0.52911 D13 1.02727 -0.00108 -0.00323 -0.01230 -0.01572 1.01155 D14 3.05177 0.00088 -0.00617 0.00366 -0.00263 3.04914 D15 -1.14635 0.00088 -0.00529 0.00879 0.00343 -1.14292 D16 0.94798 0.00021 -0.00358 -0.02302 -0.02671 0.92127 D17 -1.14945 0.00035 -0.00384 -0.02175 -0.02567 -1.17512 D18 2.99820 0.00061 -0.00307 -0.00855 -0.01169 2.98651 D19 -1.16442 -0.00023 -0.00678 -0.03258 -0.03942 -1.20385 D20 3.02133 -0.00009 -0.00705 -0.03132 -0.03839 2.98294 D21 0.88579 0.00017 -0.00628 -0.01811 -0.02440 0.86139 D22 2.99045 0.00038 -0.00314 -0.01717 -0.02040 2.97005 D23 0.89302 0.00052 -0.00340 -0.01591 -0.01936 0.87365 D24 -1.24252 0.00078 -0.00263 -0.00270 -0.00538 -1.24790 D25 1.09934 -0.00158 -0.14747 -0.10669 -0.25405 0.84529 D26 -3.09977 -0.00174 -0.14549 -0.09396 -0.23955 2.94387 D27 -0.99841 -0.00157 -0.14907 -0.09817 -0.24725 -1.24566 D28 -0.96578 -0.00041 0.00132 0.00208 0.00344 -0.96235 D29 3.11191 0.00056 0.00037 0.00989 0.01031 3.12222 D30 1.03978 0.00005 0.00097 0.00831 0.00930 1.04908 D31 1.12082 -0.00033 0.00006 0.01180 0.01182 1.13263 D32 -1.08467 0.00063 -0.00089 0.01961 0.01869 -1.06598 D33 3.12638 0.00012 -0.00029 0.01803 0.01768 -3.13912 D34 -3.03044 -0.00079 0.00095 -0.00965 -0.00874 -3.03918 D35 1.04726 0.00018 -0.00000 -0.00183 -0.00186 1.04539 D36 -1.02487 -0.00033 0.00060 -0.00342 -0.00287 -1.02775 D37 -1.74573 0.00060 -0.00783 0.16031 0.15242 -1.59332 D38 2.46339 -0.00081 -0.00787 0.14432 0.13659 2.59999 D39 0.36722 -0.00000 -0.00879 0.15577 0.14690 0.51412 D40 -1.31897 0.00013 0.00173 0.02467 0.02635 -1.29261 D41 0.95112 -0.00028 0.00141 0.01415 0.01551 0.96663 D42 2.90600 0.00001 0.00165 0.01171 0.01331 2.91931 D43 0.83027 0.00055 0.00099 0.02078 0.02176 0.85203 D44 3.10036 0.00014 0.00066 0.01026 0.01091 3.11127 D45 -1.22795 0.00043 0.00091 0.00781 0.00871 -1.21924 D46 2.96801 -0.00009 0.00240 0.02146 0.02387 2.99188 D47 -1.04508 -0.00050 0.00208 0.01094 0.01302 -1.03206 D48 0.90979 -0.00021 0.00232 0.00850 0.01083 0.92062 D49 -3.01147 -0.00048 -0.03213 -0.08609 -0.11828 -3.12975 D50 1.07990 0.00063 -0.03195 -0.07359 -0.10548 0.97442 D51 -1.00769 0.00069 -0.03336 -0.08017 -0.11353 -1.12122 D52 -2.71707 -0.00020 -0.00569 -0.12196 -0.12768 -2.84475 D53 -0.61491 -0.00021 -0.00537 -0.12148 -0.12683 -0.74175 D54 1.42595 0.00007 -0.00662 -0.11801 -0.12465 1.30130 D55 1.34021 -0.00029 -0.00557 -0.11195 -0.11752 1.22269 D56 -2.84081 -0.00029 -0.00525 -0.11147 -0.11668 -2.95749 D57 -0.79995 -0.00002 -0.00650 -0.10800 -0.11449 -0.91444 D58 -0.63499 -0.00023 -0.00609 -0.11433 -0.12045 -0.75544 D59 1.46717 -0.00024 -0.00577 -0.11385 -0.11960 1.34757 D60 -2.77516 0.00004 -0.00702 -0.11038 -0.11742 -2.89257 D61 -0.97332 0.00001 -0.00042 -0.01532 -0.01578 -0.98910 D62 1.30751 -0.00028 -0.00147 -0.02604 -0.02753 1.27999 D63 -2.97946 -0.00019 -0.00052 -0.01560 -0.01614 -2.99560 D64 -2.93976 0.00036 0.02789 0.03357 0.06144 -2.87832 D65 1.29235 -0.00077 0.02759 0.02160 0.04921 1.34156 D66 -0.80523 -0.00029 0.02791 0.02318 0.05109 -0.75414 D67 2.01165 -0.00041 -0.01326 0.20415 0.19092 2.20256 D68 -0.22127 0.00118 -0.01912 0.20377 0.18462 -0.03665 D69 -2.07844 -0.00039 -0.00936 0.22034 0.21099 -1.86746 D70 2.03685 -0.00052 -0.03919 0.27653 0.23717 2.27402 D71 -0.17781 0.00030 -0.03632 0.30366 0.26749 0.08968 D72 -2.39386 0.00292 -0.04295 0.26099 0.21807 -2.17579 D73 -1.90423 -0.00014 0.04346 -0.30737 -0.26368 -2.16791 D74 0.27312 0.00061 0.03784 -0.32652 -0.28889 -0.01577 D75 2.49294 -0.00215 0.04429 -0.28979 -0.24552 2.24743 Item Value Threshold Converged? Maximum Force 0.019268 0.002500 NO RMS Force 0.002641 0.001667 NO Maximum Displacement 0.564116 0.010000 NO RMS Displacement 0.125759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535635 0.000000 3 C 2.507714 1.538607 0.000000 4 C 2.852889 2.498289 1.528319 0.000000 5 C 2.395886 2.930674 2.548347 1.548918 0.000000 6 C 3.097671 3.799365 3.240968 2.599059 1.532450 7 O 1.421803 2.373300 3.726010 4.091847 3.590572 8 O 2.437436 1.407393 2.383775 2.933007 3.550795 9 O 2.963951 2.425131 1.428701 2.418537 2.986771 10 O 4.173557 3.738877 2.388666 1.419818 2.486751 11 O 1.406389 2.456450 2.887440 2.428002 1.432065 12 O 3.821957 4.867637 4.561437 3.781319 2.383604 13 P 2.691685 3.877596 5.152712 5.476345 4.663392 14 O 3.752435 4.592958 5.996746 6.586279 5.967582 15 O 2.831333 4.235357 5.161731 5.394522 4.336936 16 O 3.519954 4.792816 5.975476 5.925042 4.920502 17 H 1.094742 2.159382 2.819020 3.321174 2.728761 18 H 2.142680 1.104288 2.172737 3.453421 3.884285 19 H 3.456683 2.166285 1.097448 2.143561 3.482943 20 H 3.148806 2.662848 2.104479 1.098564 2.138237 21 H 3.266710 3.841727 3.469083 2.159775 1.097446 22 H 3.979577 4.373561 3.441634 2.700558 2.145625 23 H 2.807737 3.502013 3.079530 2.980987 2.176394 24 H 2.481956 1.916202 3.211357 3.704676 4.014956 25 H 3.637428 2.838746 1.960983 3.198855 3.935037 26 H 4.673819 4.436055 3.233058 1.948317 2.618837 27 H 4.368718 5.438513 5.119213 4.517739 3.213727 28 H 3.571844 4.851310 5.754512 6.132365 5.128279 29 H 4.376852 5.544002 6.813115 6.809836 5.860835 6 7 8 9 10 6 C 0.000000 7 O 4.359264 0.000000 8 O 4.766348 2.723997 0.000000 9 O 2.953023 4.280638 3.629177 0.000000 10 O 2.983738 5.477687 4.186594 2.809097 0.000000 11 O 2.486697 2.263023 2.961580 3.483802 3.705566 12 O 1.425895 4.804443 5.730714 4.330981 4.183696 13 P 5.088152 1.623302 4.334372 5.421798 6.806946 14 O 6.368224 2.581855 4.972256 6.215113 7.922538 15 O 4.276434 2.535842 5.071934 5.060041 6.551534 16 O 5.494780 2.489993 4.957027 6.427602 7.255246 17 H 2.848194 2.070313 3.359399 2.711476 4.443035 18 H 4.496243 2.678440 2.076107 2.605399 4.546765 19 H 4.229384 4.513801 2.553052 2.086965 2.619319 20 H 3.496438 4.115104 2.525054 3.327487 2.083809 21 H 2.120923 4.247737 4.181285 4.015187 2.811961 22 H 1.099916 5.318699 5.306606 3.025839 2.517511 23 H 1.095072 4.078543 4.697198 2.429910 3.474370 24 H 5.216554 2.224299 0.973274 4.325505 5.037212 25 H 3.889999 4.825616 3.975241 0.967895 3.446261 26 H 3.136543 5.919906 4.752316 3.689119 0.970734 27 H 1.950853 5.329981 6.435528 4.635604 4.816876 28 H 4.876826 3.285149 5.781111 5.466703 7.227964 29 H 6.467254 3.194621 5.579916 7.304253 8.162515 11 12 13 14 15 11 O 0.000000 12 O 2.965733 0.000000 13 P 3.329351 5.172932 0.000000 14 O 4.655792 6.552051 1.479734 0.000000 15 O 3.298888 4.175693 1.594379 2.629517 0.000000 16 O 3.555358 5.265851 1.591873 2.630209 2.464082 17 H 2.072762 3.559822 2.793878 3.769047 2.394028 18 H 3.367095 5.578024 3.962846 4.350729 4.343338 19 H 3.854047 5.575661 6.016386 6.731737 6.166855 20 H 2.625957 4.488288 5.604636 6.686664 5.800004 21 H 1.996936 2.450653 5.236221 6.620792 4.952449 22 H 3.395029 2.097219 6.148298 7.391063 5.340401 23 H 2.718185 2.097428 4.706803 5.841376 3.784549 24 H 3.096157 6.014627 3.741897 4.264925 4.735650 25 H 4.345284 5.257551 5.954958 6.562197 5.662802 26 H 3.928342 4.085763 7.193846 8.408150 6.910728 27 H 3.732308 0.968021 5.505601 6.806140 4.283314 28 H 4.187303 4.775257 2.187356 2.721200 0.972520 29 H 4.478116 6.211237 2.166186 2.694102 3.196903 16 17 18 19 20 16 O 0.000000 17 H 3.860499 0.000000 18 H 5.152190 2.384908 0.000000 19 H 6.849090 3.833596 2.575049 0.000000 20 H 5.881491 3.894865 3.704109 2.397319 0.000000 21 H 5.170224 3.700918 4.863461 4.270564 2.391976 22 H 6.575898 3.744092 5.054709 4.257439 3.676731 23 H 5.404789 2.213223 3.958083 4.106539 3.948067 24 H 4.308341 3.447402 2.364834 3.489434 3.279931 25 H 7.091517 3.351223 2.686066 2.180081 3.998163 26 H 7.447948 4.997628 5.337763 3.502355 2.351746 27 H 5.707044 3.880646 6.014509 6.142435 5.321451 28 H 3.183822 2.940145 4.770583 6.737864 6.614637 29 H 0.972500 4.732046 5.824372 7.634397 6.692289 21 22 23 24 25 21 H 0.000000 22 H 2.544891 0.000000 23 H 3.035864 1.765935 0.000000 24 H 4.591199 5.898248 5.107065 0.000000 25 H 4.954193 3.881652 3.281774 4.681349 0.000000 26 H 2.548537 2.603553 3.874954 5.543339 4.385845 27 H 3.399240 2.445327 2.246225 6.706304 5.492780 28 H 5.803110 5.888826 4.233532 5.444277 5.966077 29 H 6.077084 7.547668 6.361254 4.823777 7.923285 26 27 28 29 26 H 0.000000 27 H 4.782087 0.000000 28 H 7.641004 4.707298 0.000000 29 H 8.354321 6.631566 3.747500 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 6 0 0.194509 -0.403986 0.118432 2 6 0 -0.619842 -1.696991 0.270566 3 6 0 -2.101732 -1.342919 0.484920 4 6 0 -2.558027 -0.404312 -0.631580 5 6 0 -1.660296 0.854209 -0.728273 6 6 0 -1.872182 1.888292 0.382664 7 8 0 1.501071 -0.790230 -0.288062 8 8 0 -0.529333 -2.508425 -0.875793 9 8 0 -2.261887 -0.699651 1.750519 10 8 0 -3.932510 -0.111129 -0.429776 11 8 0 -0.297758 0.444055 -0.889749 12 8 0 -1.291547 3.112651 -0.061165 13 15 0 2.852429 0.020664 0.101029 14 8 0 3.868812 -0.844402 0.739966 15 8 0 2.324336 1.275103 0.931418 16 8 0 3.225769 0.701047 -1.288848 17 1 0 0.238779 0.109567 1.084228 18 1 0 -0.235101 -2.226561 1.159938 19 1 0 -2.705807 -2.257793 0.435015 20 1 0 -2.407553 -0.967022 -1.563008 21 1 0 -1.887247 1.365103 -1.672661 22 1 0 -2.954231 1.990798 0.551417 23 1 0 -1.430306 1.543214 1.323328 24 1 0 0.419089 -2.561456 -1.087799 25 1 0 -2.453870 -1.377990 2.413708 26 1 0 -4.217456 0.476209 -1.148222 27 1 0 -1.204900 3.692123 0.709399 28 1 0 2.776753 1.420747 1.779888 29 1 0 4.125219 0.485200 -1.589111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7809612 0.3157439 0.2647085 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1483.4431806587 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) = -1254.83790043 A.U. after 13 cycles Convg = 0.5696D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011997792 RMS 0.002257362 Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.87D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00250 0.00423 0.00552 0.00975 Eigenvalues --- 0.01214 0.01350 0.01364 0.01493 0.02487 Eigenvalues --- 0.03079 0.03397 0.04386 0.04647 0.04914 Eigenvalues --- 0.05157 0.05246 0.05407 0.05496 0.05625 Eigenvalues --- 0.05944 0.05988 0.06181 0.06496 0.06825 Eigenvalues --- 0.06971 0.07239 0.07382 0.09458 0.09996 Eigenvalues --- 0.11032 0.11576 0.13756 0.14064 0.14667 Eigenvalues --- 0.15170 0.15603 0.15866 0.16002 0.16134 Eigenvalues --- 0.16252 0.16414 0.16715 0.17742 0.18384 Eigenvalues --- 0.19084 0.19896 0.21971 0.22488 0.22815 Eigenvalues --- 0.24375 0.26052 0.26411 0.27043 0.27287 Eigenvalues --- 0.28569 0.29008 0.34135 0.34286 0.34423 Eigenvalues --- 0.34446 0.34474 0.34697 0.35356 0.37385 Eigenvalues --- 0.39895 0.41372 0.41448 0.41739 0.43073 Eigenvalues --- 0.50883 0.51138 0.51359 0.51438 0.53104 Eigenvalues --- 0.61650 0.75606 0.77406 0.85774 0.98801 Eigenvalues --- 1.021221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66620 0.11804 0.21576 Cosine: 0.977 > 0.840 Length: 1.089 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06141630 RMS(Int)= 0.00277890 Iteration 2 RMS(Cart)= 0.00317471 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00002660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90193 0.00112 0.00192 0.00069 0.00265 2.90458 R2 2.68682 0.00212 -0.00434 0.00910 0.00477 2.69159 R3 2.65769 -0.00053 -0.00272 0.00093 -0.00178 2.65591 R4 2.06876 -0.00028 0.00153 -0.00261 -0.00109 2.06768 R5 2.90755 -0.00002 0.00004 -0.00093 -0.00089 2.90666 R6 2.65959 0.00595 0.00644 0.00742 0.01386 2.67344 R7 2.08680 -0.00046 -0.00321 -0.00029 -0.00350 2.08331 R8 2.88810 0.00049 -0.00045 -0.00067 -0.00112 2.88698 R9 2.69985 0.00030 -0.00048 0.00244 0.00196 2.70181 R10 2.07388 -0.00024 -0.00023 -0.00126 -0.00149 2.07239 R11 2.92703 -0.00010 0.00168 -0.00302 -0.00139 2.92564 R12 2.68307 0.00027 -0.00059 0.00189 0.00130 2.68437 R13 2.07598 0.00026 0.00067 -0.00056 0.00012 2.07610 R14 2.89591 -0.00151 -0.00237 -0.00090 -0.00327 2.89264 R15 2.70621 0.00191 0.00165 0.00403 0.00568 2.71189 R16 2.07387 -0.00009 -0.00012 -0.00054 -0.00065 2.07322 R17 2.69455 -0.00050 -0.00269 0.00238 -0.00032 2.69423 R18 2.07854 -0.00044 0.00044 -0.00153 -0.00109 2.07745 R19 2.06939 0.00014 0.00103 0.00017 0.00120 2.07059 R20 3.06760 -0.00139 -0.01300 0.01022 -0.00278 3.06482 R21 1.83922 -0.00072 -0.00495 0.00173 -0.00321 1.83601 R22 1.82906 -0.00013 -0.00094 0.00016 -0.00079 1.82827 R23 1.83442 -0.00037 -0.00088 -0.00008 -0.00096 1.83346 R24 1.82929 0.00005 -0.00007 0.00020 0.00013 1.82943 R25 2.79629 -0.00334 0.00368 -0.00355 0.00013 2.79642 R26 3.01294 0.01129 0.00080 0.01528 0.01608 3.02902 R27 3.00820 0.01200 0.00007 0.01584 0.01592 3.02412 R28 1.83780 -0.00344 0.00380 -0.00510 -0.00129 1.83650 R29 1.83776 -0.00250 0.00173 -0.00236 -0.00062 1.83713 A1 1.86179 -0.00117 -0.00045 -0.00369 -0.00422 1.85757 A2 1.97482 -0.00046 -0.00296 0.00011 -0.00275 1.97207 A3 1.90608 0.00135 0.00692 0.00246 0.00937 1.91545 A4 1.85512 0.00018 -0.00008 -0.00589 -0.00600 1.84912 A5 1.92037 0.00017 -0.00095 0.00351 0.00260 1.92297 A6 1.94304 -0.00016 -0.00266 0.00312 0.00040 1.94344 A7 1.90794 -0.00010 -0.00377 -0.00103 -0.00470 1.90324 A8 1.95051 -0.00002 -0.00437 0.00724 0.00286 1.95337 A9 1.87425 0.00016 -0.00031 0.00105 0.00063 1.87487 A10 1.88399 0.00021 0.00151 -0.00082 0.00071 1.88469 A11 1.91104 -0.00064 0.00019 -0.00717 -0.00696 1.90408 A12 1.93597 0.00036 0.00655 0.00042 0.00700 1.94296 A13 1.90404 -0.00032 -0.00580 0.00153 -0.00423 1.89981 A14 1.91239 0.00018 -0.00012 -0.00040 -0.00054 1.91185 A15 1.90919 -0.00029 -0.00016 -0.00225 -0.00237 1.90682 A16 1.91469 0.00031 0.00307 -0.00162 0.00148 1.91617 A17 1.89064 0.00004 -0.00163 0.00218 0.00054 1.89117 A18 1.93256 0.00006 0.00437 0.00059 0.00496 1.93752 A19 1.95149 0.00082 0.00400 -0.00355 0.00049 1.95198 A20 1.88810 0.00045 -0.00037 0.00343 0.00305 1.89115 A21 1.83788 -0.00026 -0.00062 0.00400 0.00336 1.84125 A22 1.98468 -0.00092 -0.00074 -0.00428 -0.00501 1.97967 A23 1.85863 -0.00011 -0.00279 0.00244 -0.00037 1.85826 A24 1.93786 0.00005 0.00053 -0.00153 -0.00100 1.93687 A25 2.00742 0.00169 0.00278 0.00127 0.00405 2.01148 A26 1.90263 -0.00105 -0.00013 -0.00084 -0.00093 1.90170 A27 1.88821 0.00002 -0.00042 0.00212 0.00169 1.88990 A28 1.98948 -0.00028 0.00117 -0.00318 -0.00200 1.98749 A29 1.85574 -0.00102 -0.00461 0.00093 -0.00368 1.85207 A30 1.80602 0.00055 0.00071 -0.00006 0.00063 1.80665 A31 1.87283 -0.00100 -0.00243 -0.00148 -0.00391 1.86892 A32 1.88613 -0.00032 -0.00335 0.00310 -0.00025 1.88587 A33 1.93295 0.00097 0.00439 -0.00261 0.00178 1.93473 A34 1.94800 0.00038 0.00224 -0.00213 0.00013 1.94813 A35 1.95373 0.00019 -0.00063 0.00123 0.00060 1.95433 A36 1.86977 -0.00021 -0.00021 0.00191 0.00169 1.87145 A37 2.16611 0.00830 0.01700 0.00520 0.02221 2.18832 A38 1.84576 0.00400 0.01781 0.00573 0.02353 1.86929 A39 1.88983 -0.00039 0.00001 0.00054 0.00055 1.89038 A40 1.87959 0.00002 0.00142 -0.00137 0.00005 1.87964 A41 2.00965 0.00048 -0.00130 0.00380 0.00256 2.01221 A42 1.87830 0.00034 0.00252 -0.00125 0.00127 1.87957 A43 1.96413 0.00493 0.01576 0.01024 0.02601 1.99013 A44 1.81536 -0.00211 0.00147 0.00149 0.00293 1.81828 A45 1.77161 0.00230 0.00409 0.00557 0.00963 1.78124 A46 2.05170 -0.00489 -0.01406 -0.01359 -0.02764 2.02407 A47 2.05531 -0.00704 -0.01745 -0.01269 -0.03016 2.02515 A48 1.76821 0.00811 0.01333 0.01244 0.02575 1.79396 A49 2.00219 -0.00815 -0.03449 -0.02007 -0.05456 1.94762 A50 1.97319 -0.00344 -0.02089 -0.01361 -0.03450 1.93870 D1 -2.98180 0.00005 -0.01567 0.01533 -0.00033 -2.98212 D2 -0.89730 0.00023 -0.01889 0.01817 -0.00074 -0.89804 D3 1.22958 0.00078 -0.01368 0.02385 0.01016 1.23975 D4 -0.94814 -0.00071 -0.01766 0.00590 -0.01173 -0.95986 D5 1.13636 -0.00053 -0.02088 0.00875 -0.01214 1.12422 D6 -3.01995 0.00002 -0.01566 0.01443 -0.00123 -3.02118 D7 1.22655 -0.00022 -0.01802 0.01193 -0.00604 1.22051 D8 -2.97214 -0.00004 -0.02124 0.01477 -0.00645 -2.97859 D9 -0.84526 0.00051 -0.01603 0.02045 0.00446 -0.84080 D10 -2.59460 -0.00122 0.00809 0.00696 0.01511 -2.57950 D11 1.57670 -0.00017 0.01181 0.01184 0.02358 1.60028 D12 -0.52911 -0.00018 0.01557 0.00966 0.02524 -0.50386 D13 1.01155 0.00074 0.00765 -0.00834 -0.00063 1.01091 D14 3.04914 -0.00081 0.00546 -0.01645 -0.01094 3.03820 D15 -1.14292 -0.00058 0.00278 -0.01409 -0.01127 -1.15419 D16 0.92127 0.00022 0.01157 0.00447 0.01610 0.93737 D17 -1.17512 -0.00007 0.01142 0.00575 0.01720 -1.15793 D18 2.98651 -0.00009 0.00618 0.00670 0.01291 2.99942 D19 -1.20385 0.00018 0.01820 -0.00322 0.01500 -1.18885 D20 2.98294 -0.00012 0.01805 -0.00194 0.01609 2.99904 D21 0.86139 -0.00013 0.01281 -0.00099 0.01181 0.87320 D22 2.97005 -0.00001 0.00914 0.00099 0.01019 2.98024 D23 0.87365 -0.00031 0.00899 0.00227 0.01129 0.88494 D24 -1.24790 -0.00032 0.00375 0.00322 0.00700 -1.24090 D25 0.84529 -0.00055 0.19430 -0.23193 -0.03766 0.80763 D26 2.94387 -0.00055 0.18800 -0.22934 -0.04127 2.90260 D27 -1.24566 -0.00099 0.19322 -0.23839 -0.04520 -1.29086 D28 -0.96235 -0.00045 -0.00213 -0.00888 -0.01102 -0.97337 D29 3.12222 -0.00018 -0.00371 -0.00343 -0.00716 3.11507 D30 1.04908 -0.00033 -0.00383 -0.00545 -0.00929 1.03980 D31 1.13263 -0.00024 -0.00399 -0.00940 -0.01338 1.11925 D32 -1.06598 0.00004 -0.00557 -0.00396 -0.00952 -1.07550 D33 -3.13912 -0.00011 -0.00569 -0.00597 -0.01165 3.13242 D34 -3.03918 0.00005 0.00221 -0.00831 -0.00608 -3.04526 D35 1.04539 0.00033 0.00063 -0.00287 -0.00222 1.04317 D36 -1.02775 0.00018 0.00051 -0.00488 -0.00435 -1.03210 D37 -1.59332 0.00012 -0.04506 -0.02049 -0.06553 -1.65885 D38 2.59999 0.00020 -0.03975 -0.02114 -0.06092 2.53907 D39 0.51412 -0.00008 -0.04251 -0.02318 -0.06567 0.44845 D40 -1.29261 -0.00039 -0.01008 0.00721 -0.00287 -1.29548 D41 0.96663 -0.00031 -0.00622 0.00313 -0.00308 0.96355 D42 2.91931 -0.00018 -0.00567 0.00371 -0.00195 2.91736 D43 0.85203 0.00015 -0.00799 0.00574 -0.00224 0.84978 D44 3.11127 0.00023 -0.00414 0.00167 -0.00246 3.10881 D45 -1.21924 0.00037 -0.00358 0.00225 -0.00133 -1.22057 D46 2.99188 -0.00044 -0.00975 0.00284 -0.00691 2.98497 D47 -1.03206 -0.00036 -0.00589 -0.00124 -0.00713 -1.03919 D48 0.92062 -0.00022 -0.00534 -0.00066 -0.00600 0.91462 D49 -3.12975 0.00096 0.06334 0.00945 0.07281 -3.05694 D50 0.97442 0.00020 0.05894 0.01447 0.07339 1.04781 D51 -1.12122 0.00094 0.06267 0.01541 0.07808 -1.04314 D52 -2.84475 0.00013 0.04684 0.00343 0.05028 -2.79447 D53 -0.74175 -0.00016 0.04632 0.00178 0.04810 -0.69365 D54 1.30130 -0.00005 0.04652 0.00446 0.05099 1.35229 D55 1.22269 0.00036 0.04337 0.00639 0.04976 1.27245 D56 -2.95749 0.00007 0.04285 0.00475 0.04758 -2.90991 D57 -0.91444 0.00017 0.04305 0.00742 0.05047 -0.86397 D58 -0.75544 0.00046 0.04473 0.00752 0.05225 -0.70319 D59 1.34757 0.00017 0.04421 0.00588 0.05007 1.39764 D60 -2.89257 0.00028 0.04441 0.00855 0.05296 -2.83961 D61 -0.98910 -0.00008 0.00558 0.00266 0.00824 -0.98086 D62 1.27999 0.00109 0.01028 0.00105 0.01133 1.29132 D63 -2.99560 0.00007 0.00577 0.00063 0.00639 -2.98921 D64 -2.87832 -0.00075 -0.04122 0.00719 -0.03402 -2.91234 D65 1.34156 0.00004 -0.03691 0.00554 -0.03138 1.31018 D66 -0.75414 -0.00010 -0.03777 0.00373 -0.03405 -0.78819 D67 2.20256 0.00017 -0.05388 -0.03305 -0.08696 2.11560 D68 -0.03665 0.00469 -0.04743 -0.02360 -0.07101 -0.10766 D69 -1.86746 -0.00410 -0.06348 -0.03903 -0.10250 -1.96996 D70 2.27402 -0.00125 -0.05007 -0.05930 -0.10938 2.16464 D71 0.08968 -0.00271 -0.06232 -0.06481 -0.12714 -0.03746 D72 -2.17579 0.00316 -0.04090 -0.04907 -0.08996 -2.26575 D73 -2.16791 -0.00095 0.05574 0.06642 0.12221 -2.04570 D74 -0.01577 0.00293 0.06833 0.07624 0.14455 0.12879 D75 2.24743 -0.00157 0.04906 0.05993 0.10896 2.35639 Item Value Threshold Converged? Maximum Force 0.011998 0.002500 NO RMS Force 0.002257 0.001667 NO Maximum Displacement 0.317060 0.010000 NO RMS Displacement 0.060849 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537038 0.000000 3 C 2.504289 1.538136 0.000000 4 C 2.851749 2.493655 1.527725 0.000000 5 C 2.399586 2.931563 2.547668 1.548184 0.000000 6 C 3.105145 3.809580 3.245024 2.600328 1.530718 7 O 1.424327 2.372701 3.723618 4.087891 3.591863 8 O 2.446928 1.414725 2.389790 2.923109 3.545831 9 O 2.948827 2.425106 1.429737 2.420134 2.980618 10 O 4.173084 3.737810 2.391346 1.420505 2.482623 11 O 1.405446 2.454643 2.885701 2.428988 1.435070 12 O 3.867225 4.900431 4.571925 3.770757 2.378623 13 P 2.708157 3.879518 5.160724 5.493343 4.696460 14 O 3.754853 4.583956 5.981664 6.588106 5.984358 15 O 2.869876 4.283469 5.215051 5.438300 4.377468 16 O 3.597699 4.829785 6.043708 6.021002 5.054882 17 H 1.094167 2.167057 2.819333 3.325334 2.737391 18 H 2.143026 1.102438 2.165806 3.445642 3.884706 19 H 3.453603 2.163544 1.096661 2.142861 3.481960 20 H 3.148934 2.655764 2.106595 1.098625 2.137361 21 H 3.268781 3.838938 3.468668 2.160141 1.097100 22 H 3.965570 4.353467 3.412008 2.685590 2.143502 23 H 2.804081 3.528554 3.115441 3.008290 2.176625 24 H 2.497446 1.937481 3.220981 3.682387 3.994750 25 H 3.654960 2.869357 1.961964 3.186267 3.927703 26 H 4.688028 4.430660 3.233014 1.948589 2.644610 27 H 4.432009 5.492198 5.144078 4.514562 3.213550 28 H 3.528873 4.808416 5.718641 6.108269 5.119487 29 H 4.393930 5.491978 6.802780 6.848337 5.965697 6 7 8 9 10 6 C 0.000000 7 O 4.367508 0.000000 8 O 4.770700 2.728669 0.000000 9 O 2.952817 4.270164 3.637783 0.000000 10 O 2.980475 5.475230 4.178628 2.819667 0.000000 11 O 2.486097 2.259192 2.960297 3.470549 3.705305 12 O 1.425726 4.856438 5.748162 4.342593 4.151175 13 P 5.135707 1.621831 4.332652 5.424835 6.828069 14 O 6.383159 2.602783 4.986467 6.177617 7.922314 15 O 4.338670 2.544254 5.105664 5.116067 6.602620 16 O 5.655913 2.505119 4.961367 6.502858 7.363026 17 H 2.864311 2.073897 3.373268 2.697872 4.448531 18 H 4.509193 2.681717 2.085929 2.602487 4.542755 19 H 4.231171 4.511439 2.559733 2.090745 2.621513 20 H 3.495913 4.109252 2.507343 3.330677 2.083757 21 H 2.116370 4.244849 4.168163 4.011362 2.808872 22 H 1.099340 5.309792 5.286614 2.986837 2.499659 23 H 1.095708 4.070148 4.719867 2.467483 3.509955 24 H 5.214316 2.237907 0.971573 4.343754 5.017489 25 H 3.884734 4.855181 4.010252 0.967478 3.420783 26 H 3.185758 5.924803 4.718792 3.717321 0.970225 27 H 1.951611 5.404580 6.473230 4.663103 4.786192 28 H 4.895462 3.230848 5.738196 5.429589 7.213640 29 H 6.616744 3.145228 5.483751 7.311985 8.218199 11 12 13 14 15 11 O 0.000000 12 O 2.988398 0.000000 13 P 3.352600 5.285489 0.000000 14 O 4.673840 6.638713 1.479802 0.000000 15 O 3.315181 4.288618 1.602888 2.614662 0.000000 16 O 3.671489 5.500891 1.600297 2.613316 2.503118 17 H 2.071774 3.623973 2.817231 3.754413 2.457674 18 H 3.364498 5.622796 3.961670 4.328883 4.403734 19 H 3.854159 5.578613 6.018121 6.712900 6.218108 20 H 2.629106 4.473239 5.614296 6.695354 5.830160 21 H 1.999713 2.420223 5.267855 6.645224 4.977017 22 H 3.390850 2.096715 6.181266 7.383583 5.396422 23 H 2.698719 2.098191 4.720938 5.817711 3.818894 24 H 3.078740 6.028170 3.743245 4.309616 4.766007 25 H 4.349842 5.269503 5.996042 6.565137 5.760824 26 H 3.946831 4.095196 7.235309 8.429418 6.986484 27 H 3.762723 0.968092 5.646056 6.917364 4.430624 28 H 4.156171 4.881081 2.158731 2.643503 0.971836 29 H 4.559752 6.469295 2.150615 2.637314 3.253236 16 17 18 19 20 16 O 0.000000 17 H 3.954715 0.000000 18 H 5.170972 2.392808 0.000000 19 H 6.900232 3.832323 2.562773 0.000000 20 H 5.955368 3.898929 3.693604 2.401614 0.000000 21 H 5.309502 3.707985 4.860525 4.270527 2.390171 22 H 6.732826 3.733667 5.030769 4.224658 3.666737 23 H 5.517545 2.213350 3.989582 4.144388 3.968359 24 H 4.276578 3.474003 2.409480 3.501170 3.240499 25 H 7.188540 3.373150 2.726842 2.172733 3.992529 26 H 7.581002 5.029799 5.331919 3.484848 2.323425 27 H 5.963855 3.967492 6.085737 6.158851 5.313840 28 H 3.227365 2.906357 4.728680 6.696375 6.582087 29 H 0.972170 4.777920 5.743740 7.594180 6.702742 21 22 23 24 25 21 H 0.000000 22 H 2.560938 0.000000 23 H 3.028521 1.767082 0.000000 24 H 4.553227 5.874186 5.123799 0.000000 25 H 4.944047 3.819136 3.325298 4.739831 0.000000 26 H 2.572491 2.664733 3.951638 5.494928 4.372743 27 H 3.370430 2.434106 2.257898 6.746404 5.523077 28 H 5.797307 5.895584 4.210666 5.411775 5.967108 29 H 6.204315 7.688957 6.455114 4.688652 7.944517 26 27 28 29 26 H 0.000000 27 H 4.793342 0.000000 28 H 7.665783 4.859051 0.000000 29 H 8.444397 6.922547 3.817946 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 6 0 0.192267 -0.384986 0.130656 2 6 0 -0.599280 -1.695188 0.269613 3 6 0 -2.084194 -1.363113 0.494603 4 6 0 -2.557515 -0.435756 -0.623395 5 6 0 -1.686997 0.840853 -0.720050 6 6 0 -1.921169 1.875895 0.383105 7 8 0 1.504407 -0.749332 -0.286774 8 8 0 -0.502064 -2.496699 -0.892100 9 8 0 -2.243239 -0.716436 1.759775 10 8 0 -3.937736 -0.164491 -0.425302 11 8 0 -0.312741 0.457486 -0.874574 12 8 0 -1.422314 3.121575 -0.098683 13 15 0 2.866806 0.039504 0.103023 14 8 0 3.861452 -0.792114 0.816399 15 8 0 2.356012 1.344700 0.880714 16 8 0 3.328648 0.628176 -1.311585 17 1 0 0.232119 0.127095 1.096775 18 1 0 -0.209745 -2.223838 1.155142 19 1 0 -2.672430 -2.287529 0.448792 20 1 0 -2.396323 -0.994010 -1.555783 21 1 0 -1.920215 1.345678 -1.665771 22 1 0 -3.001165 1.922176 0.583140 23 1 0 -1.431419 1.570746 1.314558 24 1 0 0.435008 -2.516531 -1.147947 25 1 0 -2.477849 -1.387001 2.416521 26 1 0 -4.246491 0.360401 -1.180613 27 1 0 -1.371521 3.728879 0.653515 28 1 0 2.751980 1.411519 1.765704 29 1 0 4.187889 0.260713 -1.579519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7793813 0.3108944 0.2616296 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1479.0718937385 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) = -1254.83970226 A.U. after 12 cycles Convg = 0.5233D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005855091 RMS 0.000986405 Step number 17 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00247 0.00448 0.00557 0.00976 Eigenvalues --- 0.01209 0.01241 0.01363 0.01480 0.02460 Eigenvalues --- 0.03090 0.03409 0.04374 0.04658 0.04934 Eigenvalues --- 0.05131 0.05258 0.05419 0.05533 0.05614 Eigenvalues --- 0.05946 0.05995 0.06156 0.06506 0.06812 Eigenvalues --- 0.06980 0.07277 0.07397 0.09460 0.09993 Eigenvalues --- 0.11009 0.11547 0.12798 0.13798 0.14354 Eigenvalues --- 0.14650 0.15375 0.15745 0.15993 0.16032 Eigenvalues --- 0.16140 0.16355 0.16473 0.17388 0.18319 Eigenvalues --- 0.18946 0.19687 0.21972 0.22121 0.22577 Eigenvalues --- 0.24404 0.25664 0.26084 0.26421 0.27048 Eigenvalues --- 0.28139 0.29011 0.34145 0.34286 0.34422 Eigenvalues --- 0.34447 0.34486 0.34697 0.35350 0.37294 Eigenvalues --- 0.39698 0.41329 0.41467 0.41787 0.43999 Eigenvalues --- 0.50393 0.51137 0.51362 0.51432 0.52614 Eigenvalues --- 0.61162 0.73175 0.77117 0.84724 0.98740 Eigenvalues --- 1.019181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35272 -0.21369 -0.59258 0.45355 Cosine: 0.974 > 0.710 Length: 0.986 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03783617 RMS(Int)= 0.00239792 Iteration 2 RMS(Cart)= 0.00218463 RMS(Int)= 0.00002600 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00002471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90458 0.00015 -0.00135 0.00070 -0.00063 2.90396 R2 2.69159 0.00077 0.00434 -0.00036 0.00398 2.69557 R3 2.65591 -0.00033 0.00029 -0.00152 -0.00122 2.65469 R4 2.06768 0.00024 -0.00135 0.00128 -0.00007 2.06761 R5 2.90666 0.00007 0.00316 -0.00251 0.00067 2.90732 R6 2.67344 -0.00125 0.00709 -0.00518 0.00190 2.67535 R7 2.08331 0.00027 -0.00136 0.00051 -0.00085 2.08246 R8 2.88698 0.00018 -0.00030 -0.00138 -0.00170 2.88529 R9 2.70181 -0.00062 0.00103 -0.00253 -0.00150 2.70031 R10 2.07239 0.00008 -0.00006 0.00059 0.00053 2.07292 R11 2.92564 0.00022 -0.00190 0.00118 -0.00074 2.92490 R12 2.68437 0.00013 0.00209 -0.00080 0.00129 2.68565 R13 2.07610 -0.00006 -0.00086 0.00061 -0.00025 2.07585 R14 2.89264 -0.00058 -0.00113 -0.00147 -0.00259 2.89004 R15 2.71189 0.00150 0.00452 0.00170 0.00620 2.71809 R16 2.07322 -0.00011 -0.00086 0.00004 -0.00082 2.07240 R17 2.69423 -0.00017 0.00168 -0.00088 0.00080 2.69503 R18 2.07745 -0.00025 -0.00139 0.00008 -0.00132 2.07613 R19 2.07059 0.00001 0.00042 0.00012 0.00053 2.07112 R20 3.06482 -0.00307 -0.00427 -0.00195 -0.00622 3.05859 R21 1.83601 0.00034 -0.00038 -0.00084 -0.00122 1.83479 R22 1.82827 0.00003 0.00030 0.00007 0.00037 1.82864 R23 1.83346 0.00002 -0.00032 0.00013 -0.00019 1.83327 R24 1.82943 0.00017 0.00042 0.00013 0.00055 1.82998 R25 2.79642 -0.00212 -0.00273 -0.00072 -0.00346 2.79296 R26 3.02902 0.00586 0.02017 0.00190 0.02207 3.05109 R27 3.02412 0.00555 0.01762 0.00151 0.01913 3.04325 R28 1.83650 -0.00157 -0.00368 0.00034 -0.00334 1.83316 R29 1.83713 -0.00158 -0.00216 -0.00044 -0.00260 1.83453 A1 1.85757 -0.00021 0.00308 -0.00302 0.00003 1.85761 A2 1.97207 0.00001 -0.00166 0.00233 0.00072 1.97279 A3 1.91545 0.00040 -0.00155 0.00448 0.00292 1.91837 A4 1.84912 0.00012 -0.00008 0.00249 0.00237 1.85149 A5 1.92297 -0.00031 -0.00117 -0.00704 -0.00819 1.91478 A6 1.94344 -0.00006 0.00150 0.00013 0.00160 1.94505 A7 1.90324 0.00016 -0.00418 -0.00006 -0.00420 1.89904 A8 1.95337 -0.00036 -0.00463 0.00080 -0.00389 1.94949 A9 1.87487 0.00033 0.00158 0.00457 0.00611 1.88098 A10 1.88469 0.00002 0.00876 -0.00625 0.00255 1.88725 A11 1.90408 -0.00006 -0.00248 0.00168 -0.00077 1.90331 A12 1.94296 -0.00008 0.00061 -0.00063 0.00006 1.94302 A13 1.89981 0.00007 0.00003 -0.00095 -0.00090 1.89891 A14 1.91185 -0.00041 0.00294 -0.00337 -0.00042 1.91143 A15 1.90682 0.00008 -0.00078 0.00056 -0.00022 1.90659 A16 1.91617 0.00040 -0.00221 0.00186 -0.00037 1.91580 A17 1.89117 -0.00005 0.00050 0.00008 0.00056 1.89174 A18 1.93752 -0.00007 -0.00050 0.00181 0.00131 1.93883 A19 1.95198 0.00034 -0.00107 0.00334 0.00228 1.95426 A20 1.89115 0.00017 0.00384 -0.00110 0.00272 1.89387 A21 1.84125 -0.00018 0.00234 -0.00278 -0.00045 1.84080 A22 1.97967 -0.00036 -0.00460 0.00156 -0.00303 1.97664 A23 1.85826 -0.00002 0.00097 -0.00114 -0.00016 1.85810 A24 1.93687 0.00006 -0.00110 -0.00018 -0.00130 1.93557 A25 2.01148 0.00109 0.00258 0.00356 0.00614 2.01762 A26 1.90170 -0.00058 -0.00149 0.00025 -0.00124 1.90045 A27 1.88990 -0.00001 0.00108 -0.00013 0.00094 1.89084 A28 1.98749 -0.00020 -0.00138 0.00136 -0.00003 1.98746 A29 1.85207 -0.00066 -0.00080 -0.00373 -0.00454 1.84753 A30 1.80665 0.00029 -0.00009 -0.00217 -0.00225 1.80440 A31 1.86892 -0.00043 -0.00115 -0.00212 -0.00328 1.86564 A32 1.88587 -0.00023 0.00131 -0.00134 -0.00004 1.88584 A33 1.93473 0.00073 -0.00003 0.00376 0.00373 1.93846 A34 1.94813 0.00027 -0.00103 0.00189 0.00086 1.94899 A35 1.95433 -0.00018 -0.00110 -0.00141 -0.00251 1.95182 A36 1.87145 -0.00014 0.00208 -0.00068 0.00140 1.87285 A37 2.18832 0.00211 0.00447 0.00277 0.00724 2.19556 A38 1.86929 -0.00136 0.00649 -0.00720 -0.00071 1.86858 A39 1.89038 -0.00015 0.00092 -0.00209 -0.00117 1.88921 A40 1.87964 -0.00012 -0.00129 -0.00120 -0.00249 1.87715 A41 2.01221 0.00017 0.00147 0.00013 0.00162 2.01383 A42 1.87957 0.00026 -0.00137 0.00087 -0.00050 1.87907 A43 1.99013 0.00158 0.01608 0.00362 0.01970 2.00983 A44 1.81828 -0.00075 -0.00377 -0.00484 -0.00867 1.80961 A45 1.78124 0.00160 0.00401 0.00366 0.00769 1.78893 A46 2.02407 -0.00109 -0.01687 0.00071 -0.01614 2.00792 A47 2.02515 -0.00239 -0.01692 -0.00427 -0.02119 2.00396 A48 1.79396 0.00141 0.02095 0.00111 0.02206 1.81602 A49 1.94762 -0.00434 -0.02396 -0.01723 -0.04119 1.90643 A50 1.93870 -0.00181 -0.01583 -0.00778 -0.02361 1.91509 D1 -2.98212 0.00006 -0.00624 -0.00370 -0.00994 -2.99206 D2 -0.89804 -0.00004 -0.00086 -0.01102 -0.01191 -0.90995 D3 1.23975 -0.00014 -0.00192 -0.00821 -0.01016 1.22959 D4 -0.95986 0.00008 -0.00536 -0.00130 -0.00666 -0.96652 D5 1.12422 -0.00001 0.00002 -0.00862 -0.00863 1.11559 D6 -3.02118 -0.00012 -0.00104 -0.00582 -0.00688 -3.02805 D7 1.22051 0.00033 -0.00581 0.00402 -0.00176 1.21875 D8 -2.97859 0.00023 -0.00044 -0.00330 -0.00374 -2.98233 D9 -0.84080 0.00013 -0.00150 -0.00050 -0.00198 -0.84279 D10 -2.57950 -0.00041 -0.03945 -0.02692 -0.06637 -2.64587 D11 1.60028 -0.00038 -0.03905 -0.02936 -0.06844 1.53185 D12 -0.50386 -0.00021 -0.04015 -0.02714 -0.06727 -0.57114 D13 1.01091 0.00016 0.00263 -0.00293 -0.00029 1.01062 D14 3.03820 -0.00001 0.00541 -0.00383 0.00159 3.03979 D15 -1.15419 -0.00034 0.00476 -0.01073 -0.00597 -1.16015 D16 0.93737 -0.00032 0.00755 -0.00011 0.00747 0.94484 D17 -1.15793 -0.00060 0.00849 0.00022 0.00871 -1.14921 D18 2.99942 -0.00030 0.00773 -0.00024 0.00750 3.00692 D19 -1.18885 0.00001 0.01040 0.00276 0.01314 -1.17571 D20 2.99904 -0.00027 0.01134 0.00309 0.01438 3.01342 D21 0.87320 0.00003 0.01057 0.00263 0.01317 0.88637 D22 2.98024 0.00013 0.00566 0.00629 0.01199 2.99222 D23 0.88494 -0.00014 0.00660 0.00662 0.01323 0.89817 D24 -1.24090 0.00015 0.00583 0.00616 0.01202 -1.22888 D25 0.80763 -0.00044 0.18158 -0.04422 0.13732 0.94495 D26 2.90260 -0.00044 0.17923 -0.04789 0.13143 3.03402 D27 -1.29086 -0.00056 0.18236 -0.05018 0.13214 -1.15872 D28 -0.97337 0.00004 -0.00548 0.00100 -0.00449 -0.97786 D29 3.11507 0.00014 -0.00166 -0.00253 -0.00419 3.11087 D30 1.03980 0.00008 -0.00350 -0.00029 -0.00380 1.03599 D31 1.11925 -0.00019 -0.00318 -0.00258 -0.00577 1.11348 D32 -1.07550 -0.00009 0.00064 -0.00611 -0.00547 -1.08097 D33 3.13242 -0.00014 -0.00120 -0.00387 -0.00508 3.12734 D34 -3.04526 -0.00006 -0.00485 0.00082 -0.00404 -3.04930 D35 1.04317 0.00004 -0.00103 -0.00271 -0.00374 1.03943 D36 -1.03210 -0.00002 -0.00287 -0.00047 -0.00335 -1.03545 D37 -1.65885 0.00013 0.01030 0.03030 0.04062 -1.61823 D38 2.53907 0.00006 0.00979 0.03240 0.04220 2.58127 D39 0.44845 -0.00009 0.01098 0.02994 0.04091 0.48936 D40 -1.29548 -0.00029 -0.00004 -0.00932 -0.00938 -1.30486 D41 0.96355 -0.00018 -0.00113 -0.00425 -0.00540 0.95815 D42 2.91736 -0.00013 -0.00142 -0.00673 -0.00817 2.90919 D43 0.84978 -0.00007 0.00069 -0.00701 -0.00630 0.84348 D44 3.10881 0.00004 -0.00039 -0.00194 -0.00232 3.10649 D45 -1.22057 0.00009 -0.00068 -0.00441 -0.00509 -1.22566 D46 2.98497 -0.00023 -0.00286 -0.00706 -0.00993 2.97504 D47 -1.03919 -0.00012 -0.00394 -0.00199 -0.00594 -1.04513 D48 0.91462 -0.00007 -0.00423 -0.00447 -0.00871 0.90591 D49 -3.05694 0.00059 0.05939 0.01342 0.07281 -2.98413 D50 1.04781 0.00028 0.06110 0.00882 0.06993 1.11774 D51 -1.04314 0.00050 0.06382 0.00934 0.07315 -0.97000 D52 -2.79447 -0.00000 0.00886 0.01231 0.02117 -2.77331 D53 -0.69365 -0.00005 0.00771 0.01263 0.02034 -0.67331 D54 1.35229 0.00005 0.01099 0.01313 0.02412 1.37641 D55 1.27245 0.00002 0.00991 0.00746 0.01737 1.28982 D56 -2.90991 -0.00002 0.00876 0.00778 0.01654 -2.89336 D57 -0.86397 0.00008 0.01204 0.00828 0.02032 -0.84365 D58 -0.70319 0.00017 0.01119 0.01164 0.02282 -0.68036 D59 1.39764 0.00013 0.01004 0.01197 0.02200 1.41964 D60 -2.83961 0.00022 0.01332 0.01246 0.02578 -2.81383 D61 -0.98086 -0.00003 0.00137 0.00691 0.00826 -0.97260 D62 1.29132 0.00079 0.00247 0.01312 0.01557 1.30689 D63 -2.98921 0.00009 0.00082 0.00802 0.00882 -2.98038 D64 -2.91234 -0.00053 -0.04699 -0.00514 -0.05213 -2.96447 D65 1.31018 -0.00014 -0.04729 -0.00327 -0.05056 1.25962 D66 -0.78819 -0.00002 -0.04847 -0.00275 -0.05121 -0.83940 D67 2.11560 0.00015 0.01657 0.03429 0.05078 2.16639 D68 -0.10766 0.00106 0.03046 0.03465 0.06513 -0.04253 D69 -1.96996 -0.00076 0.00779 0.03370 0.04154 -1.92842 D70 2.16464 0.00000 0.05556 0.04643 0.10206 2.26670 D71 -0.03746 -0.00073 0.04903 0.04506 0.09403 0.05658 D72 -2.26575 0.00196 0.06562 0.04924 0.11484 -2.15091 D73 -2.04570 -0.00090 -0.06139 -0.05692 -0.11821 -2.16391 D74 0.12879 0.00086 -0.04824 -0.05218 -0.10047 0.02831 D75 2.35639 -0.00101 -0.06484 -0.05321 -0.11811 2.23829 Item Value Threshold Converged? Maximum Force 0.005855 0.002500 NO RMS Force 0.000986 0.001667 YES Maximum Displacement 0.163798 0.010000 NO RMS Displacement 0.037926 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536707 0.000000 3 C 2.500554 1.538490 0.000000 4 C 2.849884 2.492416 1.526828 0.000000 5 C 2.403065 2.934955 2.548563 1.547791 0.000000 6 C 3.116663 3.825591 3.257031 2.603885 1.529346 7 O 1.426435 2.374110 3.724054 4.091475 3.598710 8 O 2.444258 1.415732 2.393088 2.916962 3.539323 9 O 2.938221 2.424407 1.428941 2.418432 2.977911 10 O 4.172224 3.739089 2.393491 1.421186 2.480378 11 O 1.404803 2.454422 2.884652 2.430204 1.438353 12 O 3.892028 4.921402 4.583457 3.766982 2.374953 13 P 2.712041 3.896673 5.169713 5.482639 4.676303 14 O 3.789219 4.654672 6.045853 6.621738 5.993058 15 O 2.865121 4.289598 5.208950 5.416825 4.348022 16 O 3.596085 4.825920 6.027516 5.979696 5.010464 17 H 1.094132 2.168867 2.816341 3.325600 2.744508 18 H 2.147008 1.101988 2.165216 3.444543 3.891972 19 H 3.451412 2.163898 1.096940 2.142700 3.483023 20 H 3.147689 2.651866 2.105382 1.098492 2.136804 21 H 3.269014 3.837184 3.468249 2.160181 1.096667 22 H 3.967275 4.358025 3.412844 2.684051 2.141765 23 H 2.817825 3.560877 3.148164 3.026842 2.178310 24 H 2.548471 1.937422 3.232258 3.732558 4.071665 25 H 3.623311 2.849159 1.960620 3.193902 3.926545 26 H 4.699436 4.425364 3.229617 1.947438 2.670409 27 H 4.486411 5.538910 5.169351 4.513357 3.214920 28 H 3.589647 4.894231 5.811106 6.171850 5.162691 29 H 4.419945 5.536139 6.830829 6.853547 5.951390 6 7 8 9 10 6 C 0.000000 7 O 4.377931 0.000000 8 O 4.774793 2.731750 0.000000 9 O 2.965658 4.261054 3.640433 0.000000 10 O 2.980551 5.479258 4.175337 2.824410 0.000000 11 O 2.487622 2.262393 2.952480 3.462253 3.706318 12 O 1.426150 4.881239 5.750033 4.360044 4.138939 13 P 5.127550 1.618539 4.336838 5.434916 6.819015 14 O 6.399562 2.614904 5.047910 6.240976 7.960216 15 O 4.314789 2.542211 5.103894 5.106607 6.580178 16 O 5.628942 2.518187 4.933820 6.495136 7.320052 17 H 2.883874 2.069902 3.373301 2.686643 4.450131 18 H 4.534694 2.682381 2.086496 2.606584 4.544670 19 H 4.241445 4.514430 2.568840 2.091183 2.622859 20 H 3.496795 4.115037 2.496492 3.328737 2.083339 21 H 2.111405 4.248181 4.152665 4.010355 2.808989 22 H 1.098642 5.313089 5.283046 2.988464 2.495987 23 H 1.095990 4.077218 4.741960 2.502183 3.528276 24 H 5.287164 2.291893 0.970927 4.345771 5.060232 25 H 3.900258 4.819592 4.003186 0.967674 3.448733 26 H 3.232790 5.935915 4.689293 3.737129 0.970126 27 H 1.951856 5.463569 6.498968 4.695993 4.763878 28 H 4.961080 3.244550 5.794762 5.538300 7.286633 29 H 6.594467 3.191060 5.529571 7.328342 8.217768 11 12 13 14 15 11 O 0.000000 12 O 2.996137 0.000000 13 P 3.322304 5.284403 0.000000 14 O 4.666966 6.647236 1.477972 0.000000 15 O 3.281310 4.281908 1.614566 2.609912 0.000000 16 O 3.626514 5.480032 1.610420 2.603066 2.542199 17 H 2.072295 3.664713 2.833432 3.794217 2.461174 18 H 3.367195 5.658192 4.003095 4.432792 4.432520 19 H 3.855418 5.586350 6.032675 6.790493 6.216477 20 H 2.631968 4.463822 5.598354 6.723858 5.808238 21 H 2.000456 2.402036 5.231013 6.630775 4.937474 22 H 3.390644 2.097142 6.170791 7.402019 5.370248 23 H 2.695293 2.097044 4.716978 5.842336 3.788027 24 H 3.164728 6.117579 3.789213 4.370198 4.817396 25 H 4.331371 5.288635 5.986179 6.611619 5.731908 26 H 3.965120 4.128051 7.232533 8.464830 6.986836 27 H 3.789449 0.968383 5.693222 6.973532 4.473408 28 H 4.173507 4.940120 2.140000 2.595244 0.970067 29 H 4.549222 6.437465 2.142723 2.594140 3.238742 16 17 18 19 20 16 O 0.000000 17 H 3.974043 0.000000 18 H 5.193958 2.401308 0.000000 19 H 6.885821 3.829196 2.557400 0.000000 20 H 5.903005 3.899334 3.687492 2.402291 0.000000 21 H 5.240861 3.713832 4.862386 4.270380 2.387104 22 H 6.702642 3.740388 5.042133 4.223467 3.664439 23 H 5.499811 2.232328 4.034387 4.177463 3.983744 24 H 4.326191 3.507417 2.359636 3.492727 3.297253 25 H 7.165424 3.335855 2.699817 2.180340 3.997869 26 H 7.539249 5.055421 5.328644 3.463778 2.295468 27 H 5.992479 4.043237 6.153535 6.177521 5.308195 28 H 3.202189 3.001020 4.845700 6.793619 6.630010 29 H 0.970793 4.798735 5.806870 7.634010 6.711998 21 22 23 24 25 21 H 0.000000 22 H 2.564842 0.000000 23 H 3.023779 1.767656 0.000000 24 H 4.636298 5.932145 5.192843 0.000000 25 H 4.947678 3.832735 3.355484 4.702834 0.000000 26 H 2.600188 2.721355 4.008572 5.530533 4.408462 27 H 3.350318 2.415643 2.271321 6.856458 5.558343 28 H 5.814168 5.966183 4.285340 5.485486 6.058919 29 H 6.169094 7.667262 6.433313 4.805455 7.945565 26 27 28 29 26 H 0.000000 27 H 4.813486 0.000000 28 H 7.754226 4.974766 0.000000 29 H 8.442990 6.926921 3.709962 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 6 0 0.188056 -0.406315 0.156838 2 6 0 -0.615583 -1.711020 0.272498 3 6 0 -2.098225 -1.362661 0.490143 4 6 0 -2.552208 -0.424647 -0.625757 5 6 0 -1.671664 0.845564 -0.708590 6 6 0 -1.909784 1.887231 0.385543 7 8 0 1.505925 -0.778196 -0.242712 8 8 0 -0.514863 -2.493728 -0.902883 9 8 0 -2.256640 -0.719626 1.756351 10 8 0 -3.932341 -0.139605 -0.442033 11 8 0 -0.295624 0.450056 -0.846235 12 8 0 -1.415912 3.129733 -0.110624 13 15 0 2.863121 0.035878 0.096361 14 8 0 3.908754 -0.746538 0.788372 15 8 0 2.338758 1.335454 0.898213 16 8 0 3.292812 0.612576 -1.344554 17 1 0 0.224909 0.096036 1.128131 18 1 0 -0.241986 -2.259320 1.152368 19 1 0 -2.696871 -2.280241 0.435849 20 1 0 -2.387503 -0.979031 -1.559682 21 1 0 -1.886098 1.352791 -1.656966 22 1 0 -2.989247 1.930442 0.585308 23 1 0 -1.416623 1.596630 1.320176 24 1 0 0.431214 -2.621188 -1.080061 25 1 0 -2.466481 -1.396223 2.415575 26 1 0 -4.240458 0.335128 -1.229965 27 1 0 -1.411316 3.759063 0.625371 28 1 0 2.846903 1.431006 1.718998 29 1 0 4.196240 0.326814 -1.555733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7772830 0.3108549 0.2613749 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1478.0102043813 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) = -1254.84025482 A.U. after 12 cycles Convg = 0.4623D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004989531 RMS 0.000535113 Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00254 0.00508 0.00558 0.00913 Eigenvalues --- 0.00989 0.01216 0.01364 0.01458 0.02444 Eigenvalues --- 0.03086 0.03401 0.04348 0.04652 0.04937 Eigenvalues --- 0.05111 0.05260 0.05421 0.05537 0.05595 Eigenvalues --- 0.05953 0.05982 0.06153 0.06508 0.06805 Eigenvalues --- 0.06983 0.07272 0.07402 0.09257 0.09954 Eigenvalues --- 0.10562 0.11013 0.11929 0.13780 0.14433 Eigenvalues --- 0.14648 0.15338 0.15708 0.15973 0.16006 Eigenvalues --- 0.16146 0.16300 0.16477 0.17409 0.18313 Eigenvalues --- 0.18911 0.19639 0.21899 0.22082 0.22597 Eigenvalues --- 0.24401 0.25052 0.26082 0.26406 0.27050 Eigenvalues --- 0.28096 0.29013 0.34167 0.34285 0.34426 Eigenvalues --- 0.34450 0.34503 0.34703 0.35348 0.37251 Eigenvalues --- 0.39859 0.41326 0.41470 0.41832 0.44461 Eigenvalues --- 0.51135 0.51232 0.51380 0.51480 0.53391 Eigenvalues --- 0.62902 0.73647 0.77048 0.84942 0.98854 Eigenvalues --- 1.026121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.92412 0.68131 -0.35896 -0.14531 -0.10115 Cosine: 0.938 > 0.670 Length: 0.891 GDIIS step was calculated using 5 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03212130 RMS(Int)= 0.00379466 Iteration 2 RMS(Cart)= 0.00385053 RMS(Int)= 0.00006560 Iteration 3 RMS(Cart)= 0.00005593 RMS(Int)= 0.00003028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90396 0.00002 0.00008 0.00014 0.00020 2.90416 R2 2.69557 0.00028 0.00588 -0.00047 0.00541 2.70098 R3 2.65469 -0.00074 0.00100 -0.00326 -0.00226 2.65243 R4 2.06761 0.00030 -0.00182 0.00166 -0.00015 2.06746 R5 2.90732 -0.00016 -0.00025 -0.00087 -0.00113 2.90620 R6 2.67535 -0.00169 0.00401 -0.00707 -0.00306 2.67229 R7 2.08246 0.00039 0.00016 0.00151 0.00167 2.08412 R8 2.88529 0.00009 -0.00023 -0.00073 -0.00095 2.88433 R9 2.70031 -0.00045 0.00167 -0.00252 -0.00086 2.69945 R10 2.07292 -0.00003 -0.00073 0.00071 -0.00002 2.07290 R11 2.92490 0.00020 -0.00210 0.00038 -0.00170 2.92320 R12 2.68565 0.00002 0.00127 -0.00074 0.00053 2.68619 R13 2.07585 -0.00008 -0.00047 0.00013 -0.00034 2.07551 R14 2.89004 -0.00023 -0.00014 -0.00167 -0.00181 2.88824 R15 2.71809 0.00018 0.00209 0.00137 0.00347 2.72156 R16 2.07240 0.00001 -0.00032 0.00005 -0.00027 2.07213 R17 2.69503 -0.00027 0.00181 -0.00148 0.00033 2.69536 R18 2.07613 0.00015 -0.00097 0.00052 -0.00046 2.07568 R19 2.07112 0.00009 -0.00003 0.00042 0.00039 2.07151 R20 3.05859 -0.00499 0.00746 -0.00575 0.00170 3.06030 R21 1.83479 0.00050 0.00166 0.00049 0.00215 1.83694 R22 1.82864 0.00004 0.00021 0.00006 0.00027 1.82891 R23 1.83327 -0.00001 0.00005 -0.00001 0.00004 1.83331 R24 1.82998 0.00005 0.00013 0.00011 0.00023 1.83021 R25 2.79296 0.00069 -0.00251 0.00012 -0.00240 2.79057 R26 3.05109 0.00048 0.00906 0.00048 0.00954 3.06063 R27 3.04325 -0.00016 0.00942 -0.00030 0.00911 3.05237 R28 1.83316 0.00114 -0.00351 0.00191 -0.00160 1.83156 R29 1.83453 0.00029 -0.00159 0.00014 -0.00145 1.83308 A1 1.85761 -0.00069 -0.00175 -0.00630 -0.00802 1.84959 A2 1.97279 0.00008 0.00026 0.00474 0.00490 1.97769 A3 1.91837 0.00028 0.00014 0.00455 0.00465 1.92302 A4 1.85149 0.00028 -0.00354 0.00225 -0.00126 1.85023 A5 1.91478 0.00011 0.00263 -0.00541 -0.00279 1.91199 A6 1.94505 -0.00009 0.00211 -0.00060 0.00150 1.94655 A7 1.89904 0.00019 -0.00018 0.00376 0.00349 1.90253 A8 1.94949 0.00033 0.00446 -0.00143 0.00305 1.95254 A9 1.88098 -0.00018 0.00028 -0.00018 0.00011 1.88110 A10 1.88725 -0.00061 0.00010 -0.00382 -0.00371 1.88354 A11 1.90331 0.00025 -0.00429 0.00263 -0.00165 1.90166 A12 1.94302 0.00002 -0.00051 -0.00070 -0.00126 1.94176 A13 1.89891 -0.00001 0.00169 0.00161 0.00324 1.90215 A14 1.91143 -0.00019 0.00012 -0.00304 -0.00290 1.90854 A15 1.90659 0.00019 -0.00130 0.00142 0.00011 1.90671 A16 1.91580 0.00001 -0.00150 0.00088 -0.00061 1.91519 A17 1.89174 0.00009 0.00145 -0.00135 0.00010 1.89184 A18 1.93883 -0.00009 -0.00037 0.00055 0.00017 1.93900 A19 1.95426 -0.00010 -0.00279 0.00272 -0.00010 1.95416 A20 1.89387 -0.00005 0.00219 -0.00192 0.00027 1.89414 A21 1.84080 0.00012 0.00263 -0.00126 0.00137 1.84217 A22 1.97664 0.00003 -0.00259 0.00003 -0.00255 1.97409 A23 1.85810 -0.00006 0.00184 -0.00100 0.00084 1.85894 A24 1.93557 0.00007 -0.00096 0.00144 0.00046 1.93603 A25 2.01762 0.00025 0.00018 0.00250 0.00269 2.02031 A26 1.90045 -0.00001 -0.00050 -0.00002 -0.00055 1.89991 A27 1.89084 -0.00014 0.00130 -0.00025 0.00105 1.89189 A28 1.98746 -0.00024 -0.00209 0.00025 -0.00184 1.98562 A29 1.84753 -0.00001 0.00137 -0.00265 -0.00130 1.84623 A30 1.80440 0.00013 0.00003 -0.00028 -0.00025 1.80415 A31 1.86564 0.00005 -0.00041 -0.00104 -0.00145 1.86419 A32 1.88584 -0.00022 0.00232 -0.00217 0.00015 1.88599 A33 1.93846 0.00013 -0.00233 0.00372 0.00140 1.93986 A34 1.94899 0.00009 -0.00166 0.00210 0.00044 1.94943 A35 1.95182 -0.00009 0.00085 -0.00165 -0.00081 1.95101 A36 1.87285 0.00004 0.00122 -0.00088 0.00034 1.87319 A37 2.19556 0.00014 0.00074 0.00409 0.00483 2.20039 A38 1.86858 -0.00100 0.00175 -0.01106 -0.00931 1.85927 A39 1.88921 0.00005 0.00049 -0.00089 -0.00039 1.88882 A40 1.87715 0.00012 -0.00091 0.00013 -0.00077 1.87637 A41 2.01383 -0.00000 0.00239 -0.00093 0.00138 2.01521 A42 1.87907 0.00015 -0.00114 0.00181 0.00067 1.87975 A43 2.00983 0.00032 0.00406 0.00361 0.00773 2.01756 A44 1.80961 0.00000 0.00089 -0.00451 -0.00374 1.80587 A45 1.78893 -0.00028 0.00247 0.00209 0.00451 1.79345 A46 2.00792 -0.00035 -0.00652 -0.00025 -0.00674 2.00119 A47 2.00396 -0.00048 -0.00521 -0.00552 -0.01075 1.99321 A48 1.81602 0.00088 0.00594 0.00501 0.01089 1.82692 A49 1.90643 -0.00092 -0.00648 -0.01663 -0.02312 1.88332 A50 1.91509 -0.00072 -0.00499 -0.00836 -0.01335 1.90173 D1 -2.99206 0.00015 0.01077 0.00785 0.01862 -2.97344 D2 -0.90995 -0.00028 0.01350 0.00467 0.01816 -0.89179 D3 1.22959 -0.00016 0.01583 0.00277 0.01861 1.24820 D4 -0.96652 0.00011 0.00552 0.00922 0.01474 -0.95178 D5 1.11559 -0.00032 0.00825 0.00605 0.01429 1.12988 D6 -3.02805 -0.00020 0.01058 0.00415 0.01473 -3.01332 D7 1.21875 0.00027 0.00859 0.01548 0.02407 1.24282 D8 -2.98233 -0.00016 0.01131 0.01231 0.02361 -2.95871 D9 -0.84279 -0.00004 0.01364 0.01041 0.02406 -0.81873 D10 -2.64587 -0.00028 0.00377 -0.02933 -0.02558 -2.67144 D11 1.53185 -0.00017 0.00621 -0.03277 -0.02654 1.50530 D12 -0.57114 -0.00028 0.00434 -0.03042 -0.02608 -0.59722 D13 1.01062 0.00000 -0.00536 -0.00454 -0.00994 1.00068 D14 3.03979 -0.00061 -0.00954 -0.00827 -0.01783 3.02196 D15 -1.16015 -0.00037 -0.00737 -0.01375 -0.02114 -1.18129 D16 0.94484 -0.00026 0.00135 -0.01201 -0.01068 0.93416 D17 -1.14921 -0.00016 0.00209 -0.01224 -0.01016 -1.15937 D18 3.00692 -0.00005 0.00330 -0.01190 -0.00862 2.99831 D19 -1.17571 -0.00042 -0.00400 -0.01022 -0.01421 -1.18993 D20 3.01342 -0.00031 -0.00326 -0.01044 -0.01369 2.99973 D21 0.88637 -0.00020 -0.00205 -0.01010 -0.01215 0.87422 D22 2.99222 -0.00022 -0.00086 -0.00863 -0.00951 2.98272 D23 0.89817 -0.00012 -0.00013 -0.00885 -0.00898 0.88919 D24 -1.22888 -0.00001 0.00108 -0.00852 -0.00744 -1.23632 D25 0.94495 -0.00117 -0.14717 -0.07080 -0.21793 0.72702 D26 3.03402 -0.00112 -0.14465 -0.06949 -0.21418 2.81984 D27 -1.15872 -0.00118 -0.15022 -0.06910 -0.21931 -1.37803 D28 -0.97786 0.00022 -0.00502 0.00639 0.00139 -0.97647 D29 3.11087 0.00029 -0.00135 0.00586 0.00454 3.11541 D30 1.03599 0.00017 -0.00270 0.00582 0.00313 1.03912 D31 1.11348 -0.00001 -0.00473 0.00419 -0.00054 1.11294 D32 -1.08097 0.00006 -0.00105 0.00366 0.00261 -1.07836 D33 3.12734 -0.00007 -0.00241 0.00362 0.00120 3.12854 D34 -3.04930 -0.00006 -0.00520 0.00455 -0.00064 -3.04994 D35 1.03943 0.00001 -0.00152 0.00403 0.00251 1.04194 D36 -1.03545 -0.00011 -0.00288 0.00399 0.00110 -1.03435 D37 -1.61823 0.00000 -0.00792 0.03276 0.02481 -1.59342 D38 2.58127 0.00012 -0.00916 0.03211 0.02299 2.60426 D39 0.48936 0.00006 -0.00972 0.03288 0.02315 0.51251 D40 -1.30486 0.00011 0.00607 -0.00227 0.00380 -1.30107 D41 0.95815 -0.00002 0.00285 0.00017 0.00301 0.96115 D42 2.90919 0.00007 0.00329 -0.00030 0.00297 2.91216 D43 0.84348 -0.00001 0.00482 -0.00269 0.00214 0.84562 D44 3.10649 -0.00014 0.00161 -0.00026 0.00135 3.10784 D45 -1.22566 -0.00005 0.00204 -0.00072 0.00132 -1.22434 D46 2.97504 0.00006 0.00329 -0.00157 0.00172 2.97677 D47 -1.04513 -0.00007 0.00007 0.00086 0.00093 -1.04420 D48 0.90591 0.00001 0.00051 0.00040 0.00090 0.90681 D49 -2.98413 0.00013 -0.00178 0.02205 0.02026 -2.96387 D50 1.11774 0.00028 0.00201 0.01996 0.02199 1.13973 D51 -0.97000 0.00028 0.00212 0.02021 0.02232 -0.94768 D52 -2.77331 0.00004 -0.00462 0.01432 0.00970 -2.76361 D53 -0.67331 0.00005 -0.00555 0.01505 0.00949 -0.66382 D54 1.37641 0.00004 -0.00399 0.01478 0.01078 1.38719 D55 1.28982 0.00004 -0.00210 0.01182 0.00973 1.29955 D56 -2.89336 0.00006 -0.00303 0.01254 0.00953 -2.88384 D57 -0.84365 0.00004 -0.00147 0.01228 0.01082 -0.83283 D58 -0.68036 0.00001 -0.00190 0.01362 0.01172 -0.66865 D59 1.41964 0.00002 -0.00284 0.01435 0.01151 1.43115 D60 -2.81383 0.00001 -0.00128 0.01408 0.01280 -2.80103 D61 -0.97260 -0.00017 0.00032 0.00048 0.00080 -0.97180 D62 1.30689 -0.00003 -0.00162 0.00410 0.00249 1.30938 D63 -2.98038 -0.00007 -0.00096 0.00091 -0.00005 -2.98043 D64 -2.96447 -0.00023 0.00821 -0.01025 -0.00204 -2.96651 D65 1.25962 -0.00004 0.00657 -0.00815 -0.00157 1.25805 D66 -0.83940 -0.00009 0.00558 -0.00733 -0.00175 -0.84115 D67 2.16639 0.00037 -0.01406 0.03618 0.02205 2.18843 D68 -0.04253 0.00061 -0.00909 0.03760 0.02854 -0.01399 D69 -1.92842 -0.00024 -0.01647 0.03294 0.01652 -1.91190 D70 2.26670 0.00037 -0.02916 0.04391 0.01474 2.28144 D71 0.05658 0.00018 -0.03083 0.04290 0.01205 0.06863 D72 -2.15091 0.00035 -0.02438 0.04632 0.02196 -2.12895 D73 -2.16391 -0.00021 0.03310 -0.05372 -0.02043 -2.18434 D74 0.02831 -0.00030 0.03711 -0.05100 -0.01397 0.01435 D75 2.23829 -0.00040 0.02984 -0.05112 -0.02139 2.21690 Item Value Threshold Converged? Maximum Force 0.004990 0.002500 NO RMS Force 0.000535 0.001667 YES Maximum Displacement 0.236709 0.010000 NO RMS Displacement 0.033563 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536813 0.000000 3 C 2.503275 1.537893 0.000000 4 C 2.850773 2.494405 1.526322 0.000000 5 C 2.404668 2.936623 2.547311 1.546893 0.000000 6 C 3.117664 3.822705 3.255654 2.604519 1.528388 7 O 1.429296 2.369312 3.721817 4.086182 3.601035 8 O 2.445551 1.414114 2.388103 2.923743 3.551541 9 O 2.944541 2.421070 1.428488 2.417128 2.975642 10 O 4.173871 3.740595 2.393532 1.421469 2.477768 11 O 1.403607 2.457489 2.885349 2.430451 1.440190 12 O 3.899122 4.923725 4.583170 3.764221 2.373034 13 P 2.718692 3.900869 5.180538 5.480734 4.677571 14 O 3.807130 4.676916 6.077209 6.635212 6.003878 15 O 2.869212 4.294726 5.228268 5.427943 4.358371 16 O 3.601872 4.823512 6.023321 5.960041 5.001174 17 H 1.094051 2.172286 2.835406 3.342262 2.756553 18 H 2.147832 1.102871 2.164126 3.445161 3.890298 19 H 3.452892 2.163449 1.096930 2.142326 3.481844 20 H 3.146930 2.657340 2.105868 1.098311 2.136531 21 H 3.269555 3.841157 3.467774 2.160073 1.096524 22 H 3.964341 4.349065 3.404436 2.682658 2.140863 23 H 2.817454 3.558650 3.154785 3.034046 2.178623 24 H 2.457309 1.930482 3.206105 3.641984 3.943817 25 H 3.617250 2.834010 1.960059 3.197638 3.924690 26 H 4.703598 4.426005 3.227817 1.947180 2.676671 27 H 4.494410 5.541516 5.171281 4.512742 3.213756 28 H 3.604171 4.911954 5.854616 6.205146 5.192523 29 H 4.426234 5.536868 6.829061 6.837436 5.944613 6 7 8 9 10 6 C 0.000000 7 O 4.386414 0.000000 8 O 4.780841 2.716982 0.000000 9 O 2.963217 4.269964 3.633441 0.000000 10 O 2.980524 5.475863 4.180650 2.822041 0.000000 11 O 2.486840 2.262666 2.966412 3.463524 3.706026 12 O 1.426324 4.899606 5.762248 4.360646 4.131641 13 P 5.145829 1.619439 4.321228 5.467347 6.822027 14 O 6.426638 2.621008 5.042755 6.296528 7.980315 15 O 4.341948 2.543140 5.097768 5.145605 6.598306 16 O 5.642161 2.527211 4.912530 6.514799 7.302479 17 H 2.896929 2.070342 3.374268 2.713137 4.470044 18 H 4.525208 2.686063 2.084897 2.597621 4.543772 19 H 4.240783 4.507413 2.558320 2.090899 2.624103 20 H 3.497112 4.102728 2.509593 3.328179 2.083769 21 H 2.109480 4.247815 4.170921 4.007761 2.806175 22 H 1.098401 5.316509 5.283796 2.974415 2.494859 23 H 1.096196 4.085693 4.745401 2.511423 3.538120 24 H 5.174205 2.190230 0.972065 4.329376 4.984019 25 H 3.899045 4.813501 3.983573 0.967817 3.459653 26 H 3.248578 5.932541 4.691958 3.738939 0.970148 27 H 1.952553 5.485325 6.510248 4.699349 4.759344 28 H 5.017073 3.239136 5.790887 5.611556 7.333164 29 H 6.606109 3.199991 5.513225 7.348006 8.202901 11 12 13 14 15 11 O 0.000000 12 O 2.999035 0.000000 13 P 3.312884 5.309189 0.000000 14 O 4.665205 6.675265 1.476704 0.000000 15 O 3.275017 4.314684 1.619615 2.607595 0.000000 16 O 3.613355 5.504101 1.615243 2.597188 2.560786 17 H 2.072223 3.679672 2.846237 3.817273 2.469267 18 H 3.368971 5.655731 4.021510 4.475288 4.441442 19 H 3.855682 5.585347 6.038740 6.819238 6.233296 20 H 2.631904 4.460167 5.581691 6.721237 5.806726 21 H 2.001718 2.393798 5.220831 6.627467 4.937376 22 H 3.389525 2.097411 6.187088 7.429125 5.398044 23 H 2.690843 2.096798 4.741446 5.878033 3.817987 24 H 3.021616 5.987006 3.693122 4.340046 4.716341 25 H 4.326173 5.289417 6.006257 6.656760 5.758435 26 H 3.969563 4.134976 7.232820 8.478613 7.007742 27 H 3.791827 0.968507 5.727670 7.011814 4.515530 28 H 4.177123 4.997355 2.127867 2.569398 0.969219 29 H 4.539988 6.459200 2.137329 2.571995 3.241331 16 17 18 19 20 16 O 0.000000 17 H 3.988472 0.000000 18 H 5.208801 2.398113 0.000000 19 H 6.873630 3.846851 2.559046 0.000000 20 H 5.864746 3.911107 3.694268 2.402624 0.000000 21 H 5.216998 3.721875 4.863656 4.270204 2.388179 22 H 6.712296 3.751168 5.024469 4.216318 3.664719 23 H 5.521005 2.243778 4.024312 4.185659 3.988711 24 H 4.183003 3.441530 2.434740 3.502983 3.197117 25 H 7.174642 3.346307 2.673669 2.184543 4.001072 26 H 7.516738 5.079576 5.327512 3.457878 2.287846 27 H 6.028937 4.059063 6.150407 6.179133 5.306338 28 H 3.198847 3.028643 4.867415 6.834447 6.644308 29 H 0.970026 4.808274 5.824617 7.624867 6.679379 21 22 23 24 25 21 H 0.000000 22 H 2.567789 0.000000 23 H 3.021571 1.767847 0.000000 24 H 4.490205 5.826911 5.103529 0.000000 25 H 4.947420 3.825240 3.361453 4.710566 0.000000 26 H 2.605931 2.742837 4.030590 5.428672 4.420981 27 H 3.342946 2.415964 2.272028 6.736397 5.561896 28 H 5.829856 6.026621 4.349314 5.403296 6.120228 29 H 6.149489 7.675794 6.450889 4.688607 7.954044 26 27 28 29 26 H 0.000000 27 H 4.824189 0.000000 28 H 7.801807 5.046926 0.000000 29 H 8.422852 6.959443 3.682716 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 6 0 0.186376 -0.401302 0.179515 2 6 0 -0.615215 -1.707878 0.289533 3 6 0 -2.103227 -1.368220 0.478134 4 6 0 -2.543682 -0.428228 -0.640827 5 6 0 -1.669977 0.846787 -0.702897 6 6 0 -1.926291 1.881491 0.392394 7 8 0 1.505301 -0.781388 -0.219056 8 8 0 -0.494042 -2.499969 -0.875640 9 8 0 -2.286623 -0.731075 1.743436 10 8 0 -3.927750 -0.148639 -0.477237 11 8 0 -0.288236 0.458827 -0.822998 12 8 0 -1.442653 3.130284 -0.098535 13 15 0 2.868062 0.036838 0.090736 14 8 0 3.933592 -0.730748 0.766096 15 8 0 2.350477 1.336488 0.906928 16 8 0 3.281445 0.604937 -1.363701 17 1 0 0.227617 0.099181 1.151504 18 1 0 -0.255655 -2.249555 1.180391 19 1 0 -2.695701 -2.288873 0.410103 20 1 0 -2.362015 -0.976845 -1.574800 21 1 0 -1.872717 1.359437 -1.650764 22 1 0 -3.007141 1.912266 0.585529 23 1 0 -1.435211 1.595110 1.329662 24 1 0 0.439254 -2.456296 -1.143899 25 1 0 -2.483141 -1.413971 2.400477 26 1 0 -4.229050 0.311345 -1.276498 27 1 0 -1.450578 3.759222 0.637930 28 1 0 2.894552 1.423792 1.704265 29 1 0 4.188866 0.326981 -1.564397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7787459 0.3097008 0.2605276 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1477.3970693768 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) = -1254.84073545 A.U. after 12 cycles Convg = 0.5301D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005982351 RMS 0.000695596 Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 3.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00253 0.00459 0.00577 0.00907 Eigenvalues --- 0.00992 0.01211 0.01364 0.01445 0.02445 Eigenvalues --- 0.03089 0.03399 0.04339 0.04652 0.04935 Eigenvalues --- 0.05142 0.05247 0.05429 0.05514 0.05610 Eigenvalues --- 0.05947 0.05984 0.06134 0.06526 0.06829 Eigenvalues --- 0.07010 0.07295 0.07452 0.09489 0.10027 Eigenvalues --- 0.11006 0.11730 0.13246 0.13778 0.14478 Eigenvalues --- 0.14641 0.15318 0.15849 0.16006 0.16052 Eigenvalues --- 0.16157 0.16290 0.16567 0.17396 0.18328 Eigenvalues --- 0.18961 0.19690 0.21942 0.22530 0.22595 Eigenvalues --- 0.24398 0.25248 0.26125 0.26418 0.27067 Eigenvalues --- 0.28087 0.29035 0.34162 0.34290 0.34426 Eigenvalues --- 0.34449 0.34495 0.34704 0.35348 0.37252 Eigenvalues --- 0.39805 0.41354 0.41466 0.41811 0.44097 Eigenvalues --- 0.51135 0.51322 0.51387 0.51522 0.54271 Eigenvalues --- 0.64026 0.74673 0.77025 0.86909 0.99022 Eigenvalues --- 1.044491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02052 -0.12525 0.02761 0.11724 -0.46415 DIIS coeff's: 0.42403 Cosine: 0.703 > 0.620 Length: 1.393 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05146772 RMS(Int)= 0.00395015 Iteration 2 RMS(Cart)= 0.00367636 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00002479 RMS(Int)= 0.00003012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90416 0.00010 -0.00160 0.00162 0.00004 2.90420 R2 2.70098 -0.00035 0.00056 -0.00019 0.00037 2.70135 R3 2.65243 -0.00062 0.00037 -0.00105 -0.00068 2.65176 R4 2.06746 0.00014 -0.00037 0.00029 -0.00008 2.06738 R5 2.90620 0.00065 0.00286 0.00070 0.00358 2.90978 R6 2.67229 0.00010 0.00194 0.00206 0.00400 2.67629 R7 2.08412 0.00002 -0.00043 -0.00000 -0.00043 2.08369 R8 2.88433 0.00014 0.00023 0.00038 0.00060 2.88493 R9 2.69945 0.00019 0.00016 -0.00045 -0.00029 2.69916 R10 2.07290 0.00004 0.00039 0.00023 0.00062 2.07352 R11 2.92320 -0.00000 -0.00064 0.00014 -0.00053 2.92267 R12 2.68619 -0.00007 0.00099 -0.00029 0.00071 2.68690 R13 2.07551 -0.00012 -0.00058 0.00028 -0.00030 2.07521 R14 2.88824 0.00014 -0.00002 -0.00029 -0.00031 2.88793 R15 2.72156 -0.00020 0.00144 0.00053 0.00195 2.72351 R16 2.07213 0.00002 -0.00042 0.00001 -0.00041 2.07172 R17 2.69536 -0.00026 0.00083 -0.00044 0.00038 2.69575 R18 2.07568 0.00024 -0.00053 0.00038 -0.00015 2.07553 R19 2.07151 0.00002 0.00009 -0.00006 0.00003 2.07154 R20 3.06030 -0.00598 -0.00474 -0.00644 -0.01118 3.04911 R21 1.83694 0.00034 -0.00007 0.00007 0.00001 1.83694 R22 1.82891 -0.00001 0.00029 0.00038 0.00067 1.82958 R23 1.83331 -0.00005 -0.00008 0.00006 -0.00003 1.83328 R24 1.83021 -0.00005 0.00023 0.00007 0.00030 1.83051 R25 2.79057 0.00209 -0.00117 0.00001 -0.00117 2.78940 R26 3.06063 -0.00203 0.00883 -0.00014 0.00869 3.06931 R27 3.05237 -0.00297 0.00691 -0.00110 0.00582 3.05818 R28 1.83156 0.00263 -0.00140 0.00081 -0.00059 1.83096 R29 1.83308 0.00139 -0.00093 -0.00025 -0.00117 1.83191 A1 1.84959 0.00008 0.00384 -0.00132 0.00249 1.85207 A2 1.97769 0.00023 -0.00100 -0.00152 -0.00243 1.97526 A3 1.92302 -0.00003 -0.00340 0.00324 -0.00015 1.92287 A4 1.85023 -0.00034 0.00186 0.00123 0.00305 1.85328 A5 1.91199 0.00008 -0.00134 -0.00187 -0.00321 1.90878 A6 1.94655 -0.00004 0.00036 -0.00000 0.00037 1.94692 A7 1.90253 -0.00028 -0.00206 -0.00167 -0.00367 1.89886 A8 1.95254 -0.00007 -0.00540 0.00368 -0.00176 1.95077 A9 1.88110 -0.00002 0.00037 -0.00022 0.00011 1.88121 A10 1.88354 0.00050 0.00699 0.00036 0.00739 1.89093 A11 1.90166 0.00010 0.00061 -0.00106 -0.00043 1.90124 A12 1.94176 -0.00023 -0.00064 -0.00122 -0.00176 1.94000 A13 1.90215 -0.00017 0.00045 -0.00106 -0.00056 1.90159 A14 1.90854 0.00039 0.00260 0.00361 0.00621 1.91475 A15 1.90671 0.00006 0.00022 -0.00065 -0.00043 1.90627 A16 1.91519 -0.00017 -0.00166 -0.00101 -0.00270 1.91249 A17 1.89184 0.00003 -0.00021 -0.00089 -0.00112 1.89072 A18 1.93900 -0.00014 -0.00140 -0.00008 -0.00148 1.93752 A19 1.95416 -0.00002 -0.00041 0.00151 0.00112 1.95528 A20 1.89414 -0.00005 0.00169 0.00075 0.00243 1.89657 A21 1.84217 -0.00000 0.00063 -0.00113 -0.00051 1.84167 A22 1.97409 0.00005 -0.00186 -0.00007 -0.00193 1.97216 A23 1.85894 -0.00005 0.00035 -0.00068 -0.00032 1.85862 A24 1.93603 0.00007 -0.00028 -0.00051 -0.00079 1.93524 A25 2.02031 -0.00014 0.00068 0.00023 0.00090 2.02121 A26 1.89991 0.00014 -0.00080 -0.00020 -0.00098 1.89892 A27 1.89189 -0.00004 0.00010 0.00010 0.00019 1.89208 A28 1.98562 -0.00011 -0.00017 -0.00057 -0.00075 1.98487 A29 1.84623 0.00017 0.00011 0.00019 0.00030 1.84652 A30 1.80415 -0.00001 0.00008 0.00032 0.00041 1.80456 A31 1.86419 0.00028 0.00026 0.00015 0.00041 1.86460 A32 1.88599 -0.00021 0.00043 -0.00097 -0.00054 1.88545 A33 1.93986 -0.00010 -0.00005 0.00038 0.00032 1.94018 A34 1.94943 0.00000 -0.00048 0.00035 -0.00012 1.94931 A35 1.95101 -0.00007 -0.00103 0.00002 -0.00102 1.94999 A36 1.87319 0.00008 0.00091 0.00004 0.00094 1.87413 A37 2.20039 -0.00108 -0.00133 0.00205 0.00072 2.20111 A38 1.85927 0.00105 0.00057 0.01065 0.01121 1.87049 A39 1.88882 0.00014 0.00067 -0.00108 -0.00040 1.88841 A40 1.87637 0.00028 -0.00052 0.00043 -0.00009 1.87628 A41 2.01521 -0.00002 -0.00016 0.00019 0.00008 2.01529 A42 1.87975 0.00007 -0.00097 -0.00023 -0.00120 1.87855 A43 2.01756 -0.00032 0.00535 0.00051 0.00577 2.02334 A44 1.80587 0.00031 -0.00304 -0.00412 -0.00718 1.79870 A45 1.79345 -0.00118 -0.00003 -0.00089 -0.00085 1.79260 A46 2.00119 0.00022 -0.00537 -0.00213 -0.00744 1.99375 A47 1.99321 0.00091 -0.00479 -0.00263 -0.00737 1.98584 A48 1.82692 -0.00009 0.00875 0.01009 0.01892 1.84584 A49 1.88332 0.00128 -0.00360 0.00075 -0.00285 1.88047 A50 1.90173 0.00003 -0.00287 0.00006 -0.00281 1.89892 D1 -2.97344 -0.00000 -0.00715 -0.00560 -0.01273 -2.98618 D2 -0.89179 0.00039 -0.00307 -0.00396 -0.00704 -0.89882 D3 1.24820 0.00004 -0.00697 -0.00329 -0.01028 1.23792 D4 -0.95178 -0.00024 -0.00308 -0.00573 -0.00879 -0.96057 D5 1.12988 0.00016 0.00100 -0.00409 -0.00310 1.12678 D6 -3.01332 -0.00019 -0.00290 -0.00342 -0.00634 -3.01966 D7 1.24282 -0.00014 -0.00596 -0.00432 -0.01026 1.23255 D8 -2.95871 0.00026 -0.00188 -0.00268 -0.00457 -2.96328 D9 -0.81873 -0.00009 -0.00578 -0.00201 -0.00781 -0.82654 D10 -2.67144 -0.00029 -0.03000 -0.04613 -0.07611 -2.74755 D11 1.50530 -0.00043 -0.03177 -0.04432 -0.07610 1.42920 D12 -0.59722 -0.00023 -0.03256 -0.04402 -0.07657 -0.67379 D13 1.00068 0.00018 0.00396 0.00379 0.00777 1.00845 D14 3.02196 0.00019 0.00921 0.00215 0.01137 3.03334 D15 -1.18129 0.00006 0.00892 0.00064 0.00957 -1.17173 D16 0.93416 0.00001 0.00191 0.00304 0.00497 0.93912 D17 -1.15937 0.00009 0.00213 0.00273 0.00486 -1.15451 D18 2.99831 -0.00001 0.00206 0.00097 0.00304 3.00135 D19 -1.18993 -0.00004 0.00549 -0.00065 0.00482 -1.18510 D20 2.99973 0.00004 0.00571 -0.00095 0.00472 3.00445 D21 0.87422 -0.00006 0.00564 -0.00272 0.00290 0.87712 D22 2.98272 -0.00012 0.00153 0.00123 0.00279 2.98551 D23 0.88919 -0.00004 0.00175 0.00092 0.00268 0.89187 D24 -1.23632 -0.00014 0.00168 -0.00084 0.00087 -1.23545 D25 0.72702 -0.00012 0.18906 -0.01357 0.17545 0.90246 D26 2.81984 -0.00018 0.18773 -0.01318 0.17464 2.99448 D27 -1.37803 0.00012 0.19276 -0.01498 0.17774 -1.20029 D28 -0.97647 0.00001 -0.00045 0.00042 -0.00005 -0.97652 D29 3.11541 -0.00001 0.00096 -0.00110 -0.00014 3.11527 D30 1.03912 -0.00006 0.00014 -0.00028 -0.00016 1.03896 D31 1.11294 0.00028 0.00201 0.00358 0.00557 1.11852 D32 -1.07836 0.00026 0.00342 0.00206 0.00548 -1.07288 D33 3.12854 0.00021 0.00259 0.00288 0.00546 3.13399 D34 -3.04994 0.00002 -0.00086 0.00231 0.00143 -3.04851 D35 1.04194 0.00000 0.00055 0.00079 0.00134 1.04328 D36 -1.03435 -0.00005 -0.00028 0.00161 0.00132 -1.03303 D37 -1.59342 -0.00005 0.01886 0.04475 0.06363 -1.52979 D38 2.60426 0.00002 0.01772 0.04445 0.06216 2.66642 D39 0.51251 0.00019 0.01998 0.04627 0.06623 0.57875 D40 -1.30107 0.00011 -0.00018 -0.00231 -0.00249 -1.30356 D41 0.96115 -0.00003 -0.00057 -0.00309 -0.00367 0.95748 D42 2.91216 0.00001 -0.00081 -0.00277 -0.00359 2.90857 D43 0.84562 0.00007 0.00031 -0.00020 0.00013 0.84575 D44 3.10784 -0.00007 -0.00007 -0.00098 -0.00105 3.10679 D45 -1.22434 -0.00003 -0.00032 -0.00066 -0.00097 -1.22531 D46 2.97677 0.00015 -0.00093 -0.00134 -0.00228 2.97449 D47 -1.04420 0.00001 -0.00132 -0.00213 -0.00345 -1.04765 D48 0.90681 0.00005 -0.00156 -0.00180 -0.00337 0.90343 D49 -2.96387 0.00017 0.02932 0.01212 0.04144 -2.92243 D50 1.13973 0.00020 0.02987 0.00965 0.03952 1.17925 D51 -0.94768 0.00018 0.03090 0.01092 0.04181 -0.90587 D52 -2.76361 -0.00001 -0.00272 -0.00302 -0.00573 -2.76935 D53 -0.66382 0.00004 -0.00290 -0.00304 -0.00594 -0.66976 D54 1.38719 -0.00005 -0.00158 -0.00336 -0.00494 1.38225 D55 1.29955 0.00002 -0.00204 -0.00240 -0.00444 1.29511 D56 -2.88384 0.00006 -0.00223 -0.00242 -0.00465 -2.88849 D57 -0.83283 -0.00002 -0.00090 -0.00274 -0.00365 -0.83648 D58 -0.66865 -0.00002 -0.00213 -0.00262 -0.00474 -0.67339 D59 1.43115 0.00002 -0.00231 -0.00264 -0.00495 1.42620 D60 -2.80103 -0.00006 -0.00099 -0.00296 -0.00394 -2.80497 D61 -0.97180 0.00006 -0.00150 0.00103 -0.00048 -0.97228 D62 1.30938 -0.00010 -0.00141 0.00069 -0.00073 1.30865 D63 -2.98043 0.00005 -0.00131 0.00085 -0.00048 -2.98091 D64 -2.96651 -0.00016 -0.03019 -0.00886 -0.03905 -3.00556 D65 1.25805 -0.00007 -0.03060 -0.00798 -0.03858 1.21947 D66 -0.84115 -0.00014 -0.03072 -0.00828 -0.03900 -0.88015 D67 2.18843 0.00034 0.02885 0.05406 0.08286 2.27129 D68 -0.01399 0.00002 0.03455 0.05963 0.09420 0.08021 D69 -1.91190 0.00042 0.02602 0.05037 0.07642 -1.83548 D70 2.28144 0.00072 0.06476 0.07124 0.13615 2.41759 D71 0.06863 0.00075 0.06394 0.07505 0.13887 0.20750 D72 -2.12895 -0.00049 0.06678 0.07219 0.13894 -1.99001 D73 -2.18434 -0.00013 -0.07147 -0.08421 -0.15566 -2.34000 D74 0.01435 -0.00083 -0.06773 -0.08581 -0.15350 -0.13915 D75 2.21690 -0.00003 -0.07096 -0.08269 -0.15370 2.06319 Item Value Threshold Converged? Maximum Force 0.005982 0.002500 NO RMS Force 0.000696 0.001667 YES Maximum Displacement 0.238275 0.010000 NO RMS Displacement 0.051654 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536835 0.000000 3 C 2.501551 1.539788 0.000000 4 C 2.850542 2.495711 1.526641 0.000000 5 C 2.405304 2.938360 2.548307 1.546613 0.000000 6 C 3.117153 3.827274 3.258968 2.604878 1.528225 7 O 1.429491 2.371696 3.724244 4.092412 3.604546 8 O 2.445834 1.416230 2.397741 2.930592 3.553226 9 O 2.945511 2.427831 1.428333 2.414974 2.977290 10 O 4.173347 3.743912 2.396179 1.421844 2.476259 11 O 1.403249 2.455259 2.883915 2.430188 1.441220 12 O 3.895034 4.924546 4.585360 3.765791 2.373417 13 P 2.714000 3.913147 5.182863 5.459997 4.640169 14 O 3.832933 4.737993 6.134071 6.656118 5.995409 15 O 2.857246 4.290380 5.212510 5.401833 4.324819 16 O 3.561935 4.790181 5.968051 5.870222 4.896388 17 H 1.094010 2.172165 2.827563 3.335414 2.753053 18 H 2.147766 1.102642 2.165300 3.446187 3.893045 19 H 3.452118 2.165038 1.097258 2.142018 3.482175 20 H 3.149006 2.657574 2.105641 1.098151 2.135926 21 H 3.270057 3.840853 3.468098 2.159807 1.096308 22 H 3.966008 4.357628 3.412316 2.684827 2.140262 23 H 2.817597 3.564174 3.156185 3.032513 2.178721 24 H 2.534610 1.939969 3.235822 3.730683 4.062504 25 H 3.583766 2.810720 1.959909 3.208633 3.925647 26 H 4.710635 4.425188 3.226454 1.947438 2.692577 27 H 4.509879 5.556452 5.177842 4.511501 3.216212 28 H 3.675339 5.012662 5.953214 6.263622 5.219434 29 H 4.427592 5.576146 6.835903 6.798162 5.861976 6 7 8 9 10 6 C 0.000000 7 O 4.383540 0.000000 8 O 4.785059 2.722721 0.000000 9 O 2.968094 4.270652 3.644610 0.000000 10 O 2.979256 5.481174 4.190752 2.819067 0.000000 11 O 2.486949 2.265132 2.961589 3.464873 3.705522 12 O 1.426527 4.890749 5.760981 4.364909 4.133550 13 P 5.110701 1.613521 4.321368 5.480360 6.800287 14 O 6.422435 2.620132 5.082513 6.370217 8.004919 15 O 4.301747 2.534898 5.091193 5.133038 6.567784 16 O 5.547170 2.524138 4.864725 6.474746 7.206123 17 H 2.892018 2.068192 3.375389 2.707254 4.461497 18 H 4.532259 2.683455 2.085334 2.606756 4.547378 19 H 4.243949 4.512413 2.570330 2.089981 2.626930 20 H 3.496767 4.114951 2.515177 3.326304 2.083416 21 H 2.109410 4.252592 4.168966 4.008866 2.804831 22 H 1.098324 5.316605 5.293027 2.983378 2.494800 23 H 1.096210 4.081270 4.750936 2.514879 3.534196 24 H 5.276827 2.264543 0.972068 4.351679 5.063018 25 H 3.905489 4.772686 3.975224 0.968173 3.491985 26 H 3.276084 5.943455 4.687614 3.743756 0.970132 27 H 1.952038 5.498505 6.521513 4.708365 4.748199 28 H 5.048038 3.272950 5.863421 5.734099 7.393514 29 H 6.503526 3.248594 5.562807 7.349414 8.150120 11 12 13 14 15 11 O 0.000000 12 O 2.996810 0.000000 13 P 3.271288 5.250903 0.000000 14 O 4.644011 6.631360 1.476087 0.000000 15 O 3.247126 4.261322 1.624211 2.604802 0.000000 16 O 3.516472 5.388199 1.618320 2.593115 2.585490 17 H 2.072138 3.673524 2.861306 3.867232 2.465101 18 H 3.367508 5.658679 4.056425 4.571472 4.448563 19 H 3.854140 5.587907 6.047757 6.888687 6.221610 20 H 2.632504 4.460684 5.559513 6.734956 5.785220 21 H 2.002746 2.396237 5.169313 6.595042 4.900393 22 H 3.390070 2.097446 6.157461 7.437341 5.360018 23 H 2.692146 2.096282 4.723692 5.896411 3.785838 24 H 3.147503 6.103630 3.753343 4.379530 4.784518 25 H 4.308159 5.291642 5.985918 6.699799 5.709242 26 H 3.980297 4.169366 7.210638 8.493761 6.990915 27 H 3.804764 0.968665 5.704825 7.004182 4.496084 28 H 4.193516 4.972109 2.129786 2.570940 0.968905 29 H 4.472890 6.304524 2.137726 2.567461 3.204305 16 17 18 19 20 16 O 0.000000 17 H 3.974188 0.000000 18 H 5.207088 2.400557 0.000000 19 H 6.823221 3.840301 2.559724 0.000000 20 H 5.771121 3.907638 3.693643 2.401058 0.000000 21 H 5.089145 3.719591 4.864349 4.269456 2.386409 22 H 6.615865 3.747340 5.036270 4.224157 3.664910 23 H 5.455722 2.239313 4.032930 4.187120 3.987839 24 H 4.248138 3.495287 2.375531 3.501757 3.297868 25 H 7.111275 3.300846 2.639531 2.197658 4.008690 26 H 7.414367 5.084915 5.327195 3.446036 2.273425 27 H 5.954267 4.075791 6.170634 6.183550 5.305132 28 H 3.164222 3.138236 5.000666 6.941477 6.691964 29 H 0.969406 4.809494 5.897598 7.651236 6.651533 21 22 23 24 25 21 H 0.000000 22 H 2.565203 0.000000 23 H 3.022078 1.768410 0.000000 24 H 4.625297 5.924125 5.184579 0.000000 25 H 4.952682 3.852053 3.355128 4.673066 0.000000 26 H 2.622711 2.773145 4.052564 5.515105 4.455305 27 H 3.341335 2.400929 2.282602 6.859587 5.569005 28 H 5.826224 6.069805 4.413331 5.513169 6.215763 29 H 6.036401 7.577236 6.375778 4.841712 7.937831 26 27 28 29 26 H 0.000000 27 H 4.843309 0.000000 28 H 7.859883 5.058738 0.000000 29 H 8.357703 6.831506 3.558916 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 6 0 0.182581 -0.424672 0.204312 2 6 0 -0.638175 -1.720673 0.297069 3 6 0 -2.123661 -1.355636 0.473218 4 6 0 -2.537347 -0.406264 -0.648472 5 6 0 -1.642290 0.853922 -0.701519 6 6 0 -1.892450 1.894050 0.389822 7 8 0 1.505652 -0.818598 -0.166836 8 8 0 -0.508636 -2.509282 -0.872129 9 8 0 -2.316203 -0.716941 1.736203 10 8 0 -3.918113 -0.101052 -0.500245 11 8 0 -0.265202 0.441517 -0.804804 12 8 0 -1.375634 3.132637 -0.093689 13 15 0 2.855777 0.028525 0.084157 14 8 0 3.971226 -0.706104 0.712588 15 8 0 2.333390 1.306599 0.939552 16 8 0 3.198462 0.597681 -1.391509 17 1 0 0.212100 0.073675 1.177778 18 1 0 -0.297121 -2.272224 1.188861 19 1 0 -2.731006 -2.266225 0.396173 20 1 0 -2.356120 -0.956820 -1.581200 21 1 0 -1.825189 1.368700 -1.652014 22 1 0 -2.975111 1.947420 0.566776 23 1 0 -1.420519 1.598361 1.334029 24 1 0 0.442438 -2.616200 -1.042255 25 1 0 -2.474834 -1.402845 2.400831 26 1 0 -4.210756 0.331377 -1.317878 27 1 0 -1.414733 3.770927 0.633889 28 1 0 2.980523 1.477451 1.640126 29 1 0 4.142201 0.462511 -1.567097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7773335 0.3118979 0.2618886 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1478.4110202412 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) = -1254.84071766 A.U. after 12 cycles Convg = 0.5467D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004987639 RMS 0.000847691 Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.80D-01 RLast= 5.34D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00176 0.00253 0.00454 0.00591 0.00901 Eigenvalues --- 0.00993 0.01216 0.01364 0.01457 0.02440 Eigenvalues --- 0.03089 0.03406 0.04338 0.04652 0.04932 Eigenvalues --- 0.05179 0.05332 0.05428 0.05531 0.05636 Eigenvalues --- 0.05947 0.05984 0.06145 0.06519 0.06818 Eigenvalues --- 0.07009 0.07334 0.07451 0.09477 0.10035 Eigenvalues --- 0.11012 0.11766 0.13649 0.14109 0.14631 Eigenvalues --- 0.14646 0.15363 0.15843 0.16006 0.16062 Eigenvalues --- 0.16222 0.16345 0.16564 0.17628 0.18342 Eigenvalues --- 0.18998 0.19820 0.21948 0.22598 0.22637 Eigenvalues --- 0.24377 0.25106 0.26240 0.26413 0.27087 Eigenvalues --- 0.28072 0.29025 0.34167 0.34293 0.34426 Eigenvalues --- 0.34450 0.34495 0.34705 0.35347 0.37286 Eigenvalues --- 0.40063 0.41360 0.41490 0.41840 0.44627 Eigenvalues --- 0.51135 0.51312 0.51383 0.51507 0.54702 Eigenvalues --- 0.63828 0.76717 0.77050 0.85083 0.98969 Eigenvalues --- 1.055551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.43327 0.58475 -1.71905 0.36729 0.19059 DIIS coeff's: 0.06816 0.07499 Cosine: 0.872 > 0.560 Length: 1.302 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02911652 RMS(Int)= 0.00156960 Iteration 2 RMS(Cart)= 0.00160261 RMS(Int)= 0.00003850 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00003824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90420 -0.00010 0.00065 0.00053 0.00118 2.90538 R2 2.70135 -0.00043 -0.00061 0.00084 0.00023 2.70158 R3 2.65176 -0.00050 -0.00231 0.00076 -0.00154 2.65021 R4 2.06738 0.00028 0.00089 -0.00040 0.00048 2.06786 R5 2.90978 -0.00079 0.00014 -0.00119 -0.00106 2.90872 R6 2.67629 -0.00257 -0.00473 -0.00060 -0.00533 2.67096 R7 2.08369 0.00020 0.00195 -0.00052 0.00143 2.08512 R8 2.88493 -0.00006 0.00066 0.00078 0.00144 2.88637 R9 2.69916 -0.00071 -0.00081 -0.00081 -0.00162 2.69754 R10 2.07352 -0.00002 0.00027 -0.00004 0.00023 2.07374 R11 2.92267 0.00043 -0.00023 0.00071 0.00047 2.92315 R12 2.68690 -0.00023 -0.00078 -0.00002 -0.00081 2.68609 R13 2.07521 0.00002 -0.00003 -0.00005 -0.00008 2.07512 R14 2.88793 0.00007 -0.00005 0.00045 0.00040 2.88832 R15 2.72351 -0.00092 -0.00126 0.00001 -0.00124 2.72227 R16 2.07172 0.00005 0.00031 -0.00030 0.00001 2.07173 R17 2.69575 -0.00038 -0.00113 0.00007 -0.00106 2.69468 R18 2.07553 0.00028 0.00098 -0.00032 0.00066 2.07619 R19 2.07154 0.00004 0.00006 -0.00015 -0.00009 2.07145 R20 3.04911 -0.00499 -0.00312 -0.00434 -0.00746 3.04165 R21 1.83694 -0.00049 0.00204 -0.00133 0.00071 1.83766 R22 1.82958 -0.00001 0.00016 0.00019 0.00035 1.82993 R23 1.83328 -0.00017 0.00011 -0.00036 -0.00024 1.83304 R24 1.83051 -0.00014 -0.00010 -0.00014 -0.00025 1.83026 R25 2.78940 0.00310 0.00105 0.00112 0.00217 2.79157 R26 3.06931 -0.00368 -0.00750 0.00111 -0.00639 3.06293 R27 3.05818 -0.00411 -0.00728 0.00068 -0.00660 3.05158 R28 1.83096 0.00297 0.00257 0.00086 0.00344 1.83440 R29 1.83191 0.00210 0.00083 0.00109 0.00192 1.83383 A1 1.85207 -0.00037 -0.00604 0.00375 -0.00230 1.84978 A2 1.97526 0.00011 0.00314 -0.00050 0.00268 1.97794 A3 1.92287 0.00005 0.00253 -0.00125 0.00129 1.92415 A4 1.85328 0.00005 0.00028 -0.00159 -0.00131 1.85197 A5 1.90878 0.00009 0.00032 -0.00175 -0.00143 1.90735 A6 1.94692 0.00005 -0.00072 0.00137 0.00064 1.94756 A7 1.89886 0.00038 0.00499 -0.00243 0.00258 1.90144 A8 1.95077 0.00043 0.00247 -0.00053 0.00193 1.95271 A9 1.88121 -0.00030 -0.00450 0.00299 -0.00151 1.87969 A10 1.89093 -0.00110 -0.00225 -0.00267 -0.00491 1.88602 A11 1.90124 0.00032 0.00108 0.00066 0.00174 1.90298 A12 1.94000 0.00028 -0.00163 0.00193 0.00031 1.94032 A13 1.90159 -0.00021 0.00264 -0.00202 0.00063 1.90222 A14 1.91475 -0.00020 0.00007 0.00013 0.00019 1.91494 A15 1.90627 0.00021 0.00081 -0.00059 0.00023 1.90650 A16 1.91249 0.00000 -0.00066 -0.00028 -0.00094 1.91155 A17 1.89072 0.00018 -0.00164 0.00115 -0.00050 1.89022 A18 1.93752 0.00001 -0.00115 0.00155 0.00040 1.93792 A19 1.95528 -0.00005 0.00033 0.00151 0.00184 1.95712 A20 1.89657 -0.00028 -0.00184 0.00172 -0.00013 1.89644 A21 1.84167 0.00006 0.00007 -0.00226 -0.00219 1.83948 A22 1.97216 0.00025 0.00015 -0.00011 0.00005 1.97221 A23 1.85862 -0.00009 -0.00025 -0.00046 -0.00070 1.85792 A24 1.93524 0.00011 0.00161 -0.00064 0.00099 1.93623 A25 2.02121 -0.00025 -0.00141 0.00062 -0.00080 2.02041 A26 1.89892 0.00010 0.00018 -0.00064 -0.00044 1.89848 A27 1.89208 -0.00007 -0.00026 0.00027 0.00000 1.89208 A28 1.98487 0.00010 -0.00100 0.00141 0.00042 1.98529 A29 1.84652 0.00023 0.00129 0.00003 0.00134 1.84786 A30 1.80456 -0.00009 0.00159 -0.00203 -0.00044 1.80412 A31 1.86460 0.00013 0.00129 0.00002 0.00132 1.86591 A32 1.88545 -0.00019 -0.00141 -0.00038 -0.00179 1.88366 A33 1.94018 -0.00013 0.00020 -0.00068 -0.00047 1.93971 A34 1.94931 0.00006 0.00071 -0.00012 0.00059 1.94990 A35 1.94999 0.00004 0.00008 0.00101 0.00109 1.95108 A36 1.87413 0.00007 -0.00092 0.00009 -0.00084 1.87330 A37 2.20111 -0.00152 -0.00009 -0.00229 -0.00237 2.19873 A38 1.87049 -0.00156 -0.00452 -0.00148 -0.00600 1.86448 A39 1.88841 -0.00009 0.00004 -0.00126 -0.00122 1.88719 A40 1.87628 0.00013 0.00153 -0.00008 0.00145 1.87774 A41 2.01529 -0.00010 -0.00111 0.00069 -0.00038 2.01491 A42 1.87855 0.00003 0.00120 -0.00062 0.00058 1.87913 A43 2.02334 -0.00004 -0.00579 0.00450 -0.00134 2.02199 A44 1.79870 0.00012 -0.00105 -0.00220 -0.00310 1.79559 A45 1.79260 -0.00160 -0.00270 -0.00320 -0.00588 1.78672 A46 1.99375 0.00040 0.00485 -0.00255 0.00216 1.99591 A47 1.98584 0.00104 0.00374 -0.00010 0.00359 1.98943 A48 1.84584 -0.00018 0.00038 0.00336 0.00371 1.84955 A49 1.88047 0.00156 0.00814 0.00572 0.01385 1.89432 A50 1.89892 0.00003 0.00469 -0.00016 0.00454 1.90346 D1 -2.98618 0.00026 0.01420 -0.00636 0.00785 -2.97833 D2 -0.89882 -0.00059 0.01621 -0.01159 0.00463 -0.89420 D3 1.23792 -0.00016 0.01271 -0.00749 0.00522 1.24313 D4 -0.96057 0.00015 0.01248 -0.00622 0.00627 -0.95431 D5 1.12678 -0.00070 0.01449 -0.01145 0.00304 1.12982 D6 -3.01966 -0.00027 0.01100 -0.00735 0.00363 -3.01603 D7 1.23255 0.00034 0.01594 -0.00577 0.01018 1.24273 D8 -2.96328 -0.00051 0.01795 -0.01100 0.00696 -2.95632 D9 -0.82654 -0.00008 0.01445 -0.00690 0.00755 -0.81899 D10 -2.74755 -0.00014 -0.01273 -0.02039 -0.03311 -2.78067 D11 1.42920 -0.00010 -0.01346 -0.02092 -0.03439 1.39481 D12 -0.67379 -0.00025 -0.01294 -0.02068 -0.03362 -0.70741 D13 1.00845 -0.00014 -0.00325 0.00126 -0.00198 1.00647 D14 3.03334 -0.00051 -0.00871 0.00456 -0.00414 3.02919 D15 -1.17173 -0.00033 -0.00856 0.00222 -0.00632 -1.17804 D16 0.93912 -0.00030 -0.01459 0.00597 -0.00860 0.93053 D17 -1.15451 -0.00006 -0.01542 0.00747 -0.00794 -1.16245 D18 3.00135 -0.00008 -0.01455 0.00584 -0.00870 2.99265 D19 -1.18510 -0.00039 -0.01920 0.00969 -0.00951 -1.19461 D20 3.00445 -0.00015 -0.02003 0.01119 -0.00886 2.99559 D21 0.87712 -0.00017 -0.01917 0.00956 -0.00961 0.86751 D22 2.98551 -0.00026 -0.01654 0.00856 -0.00798 2.97753 D23 0.89187 -0.00002 -0.01738 0.01006 -0.00732 0.88455 D24 -1.23545 -0.00004 -0.01651 0.00843 -0.00808 -1.24353 D25 0.90246 -0.00098 -0.15512 -0.00359 -0.15872 0.74375 D26 2.99448 -0.00095 -0.14890 -0.00866 -0.15755 2.83693 D27 -1.20029 -0.00109 -0.14994 -0.00838 -0.15833 -1.35862 D28 -0.97652 0.00030 0.00739 -0.00299 0.00439 -0.97212 D29 3.11527 0.00022 0.00832 -0.00518 0.00313 3.11840 D30 1.03896 0.00020 0.00730 -0.00409 0.00321 1.04217 D31 1.11852 -0.00007 0.00867 -0.00423 0.00444 1.12295 D32 -1.07288 -0.00015 0.00960 -0.00643 0.00317 -1.06971 D33 3.13399 -0.00017 0.00858 -0.00533 0.00325 3.13725 D34 -3.04851 0.00006 0.00584 -0.00179 0.00405 -3.04446 D35 1.04328 -0.00002 0.00677 -0.00399 0.00278 1.04606 D36 -1.03303 -0.00004 0.00575 -0.00289 0.00286 -1.03017 D37 -1.52979 -0.00008 0.02643 0.01333 0.03976 -1.49003 D38 2.66642 0.00030 0.02356 0.01590 0.03945 2.70588 D39 0.57875 0.00006 0.02674 0.01368 0.04043 0.61917 D40 -1.30356 0.00013 0.00610 -0.00468 0.00143 -1.30213 D41 0.95748 0.00014 0.00370 -0.00277 0.00094 0.95842 D42 2.90857 0.00005 0.00552 -0.00532 0.00022 2.90879 D43 0.84575 -0.00009 0.00403 -0.00132 0.00271 0.84846 D44 3.10679 -0.00008 0.00164 0.00059 0.00223 3.10902 D45 -1.22531 -0.00017 0.00345 -0.00196 0.00150 -1.22381 D46 2.97449 0.00014 0.00600 -0.00249 0.00351 2.97800 D47 -1.04765 0.00015 0.00360 -0.00058 0.00302 -1.04463 D48 0.90343 0.00006 0.00542 -0.00313 0.00229 0.90573 D49 -2.92243 0.00004 -0.01154 0.01829 0.00675 -2.91567 D50 1.17925 0.00014 -0.01067 0.01511 0.00443 1.18368 D51 -0.90587 0.00001 -0.01163 0.01621 0.00459 -0.90128 D52 -2.76935 0.00004 -0.00449 -0.00415 -0.00863 -2.77798 D53 -0.66976 0.00008 -0.00369 -0.00449 -0.00817 -0.67793 D54 1.38225 -0.00001 -0.00554 -0.00500 -0.01054 1.37171 D55 1.29511 0.00005 -0.00254 -0.00512 -0.00766 1.28745 D56 -2.88849 0.00009 -0.00174 -0.00546 -0.00720 -2.89569 D57 -0.83648 -0.00001 -0.00359 -0.00597 -0.00957 -0.84604 D58 -0.67339 -0.00003 -0.00475 -0.00340 -0.00814 -0.68153 D59 1.42620 0.00001 -0.00395 -0.00374 -0.00768 1.41852 D60 -2.80497 -0.00009 -0.00580 -0.00425 -0.01005 -2.81502 D61 -0.97228 -0.00010 -0.00557 0.00431 -0.00125 -0.97354 D62 1.30865 -0.00029 -0.00816 0.00577 -0.00238 1.30627 D63 -2.98091 -0.00002 -0.00613 0.00526 -0.00086 -2.98177 D64 -3.00556 -0.00006 0.01291 -0.01175 0.00117 -3.00440 D65 1.21947 0.00005 0.01344 -0.01124 0.00220 1.22167 D66 -0.88015 -0.00011 0.01407 -0.01196 0.00210 -0.87805 D67 2.27129 0.00054 0.02786 0.01733 0.04534 2.31664 D68 0.08021 -0.00003 0.02642 0.01942 0.04578 0.12600 D69 -1.83548 0.00065 0.02722 0.01757 0.04470 -1.79078 D70 2.41759 0.00056 0.01511 0.01384 0.02888 2.44646 D71 0.20750 0.00027 0.02003 0.01136 0.03150 0.23900 D72 -1.99001 -0.00121 0.01194 0.01064 0.02255 -1.96746 D73 -2.34000 -0.00002 -0.01963 -0.01913 -0.03903 -2.37903 D74 -0.13915 -0.00058 -0.02694 -0.01585 -0.04272 -0.18188 D75 2.06319 0.00050 -0.01823 -0.01665 -0.03468 2.02851 Item Value Threshold Converged? Maximum Force 0.004988 0.002500 NO RMS Force 0.000848 0.001667 YES Maximum Displacement 0.149930 0.010000 NO RMS Displacement 0.029153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537461 0.000000 3 C 2.503911 1.539229 0.000000 4 C 2.849424 2.496431 1.527401 0.000000 5 C 2.403767 2.939168 2.550725 1.546864 0.000000 6 C 3.114970 3.824708 3.260079 2.604618 1.528434 7 O 1.429614 2.370258 3.723685 4.088657 3.602272 8 O 2.445665 1.413409 2.390797 2.930603 3.556285 9 O 2.952758 2.426840 1.427478 2.414116 2.981233 10 O 4.172401 3.743846 2.396357 1.421418 2.476164 11 O 1.402432 2.457284 2.886361 2.429490 1.440562 12 O 3.887074 4.919305 4.585686 3.767717 2.374301 13 P 2.708908 3.913496 5.182608 5.443550 4.618673 14 O 3.842303 4.757701 6.157696 6.657430 5.987515 15 O 2.847506 4.282437 5.210241 5.391532 4.312661 16 O 3.526640 4.758612 5.923481 5.801841 4.823867 17 H 1.094266 2.173841 2.836658 3.339976 2.754980 18 H 2.147727 1.103397 2.166660 3.447833 3.892665 19 H 3.453645 2.164804 1.097378 2.142401 3.483740 20 H 3.145678 2.658230 2.104587 1.098108 2.135580 21 H 3.268459 3.842715 3.470114 2.160034 1.096312 22 H 3.966838 4.358459 3.416769 2.685326 2.139366 23 H 2.817203 3.556975 3.150654 3.026883 2.178530 24 H 2.467932 1.933688 3.213225 3.658033 3.961440 25 H 3.569055 2.790204 1.958471 3.214899 3.927632 26 H 4.710841 4.425990 3.226648 1.947952 2.695483 27 H 4.501749 5.549346 5.176911 4.512541 3.216933 28 H 3.688623 5.034341 5.981673 6.274024 5.219095 29 H 4.407245 5.567750 6.810529 6.740838 5.792353 6 7 8 9 10 6 C 0.000000 7 O 4.383069 0.000000 8 O 4.784466 2.719016 0.000000 9 O 2.971402 4.277505 3.637492 0.000000 10 O 2.979757 5.477764 4.189029 2.816138 0.000000 11 O 2.486921 2.263468 2.966307 3.471135 3.704496 12 O 1.425965 4.884403 5.761006 4.366421 4.138395 13 P 5.098647 1.609575 4.312520 5.496276 6.785388 14 O 6.427621 2.616588 5.082767 6.416367 8.010706 15 O 4.297005 2.526044 5.079325 5.144688 6.560170 16 O 5.488379 2.512402 4.829026 6.446950 7.134815 17 H 2.892711 2.067474 3.374762 2.723739 4.467301 18 H 4.526673 2.683525 2.083683 2.604811 4.548452 19 H 4.245876 4.509533 2.559102 2.089607 2.628119 20 H 3.496539 4.107117 2.516798 3.324331 2.083707 21 H 2.110619 4.249639 4.174971 4.011858 2.804138 22 H 1.098671 5.317930 5.293537 2.990094 2.495667 23 H 1.096163 4.085445 4.745056 2.511651 3.527779 24 H 5.188629 2.201127 0.972446 4.338929 4.999907 25 H 3.908517 4.753700 3.951833 0.968359 3.510094 26 H 3.281418 5.940550 4.687409 3.742460 0.970003 27 H 1.951838 5.492829 6.519256 4.708627 4.752447 28 H 5.055271 3.280719 5.874598 5.781354 7.407577 29 H 6.442289 3.252899 5.551746 7.339059 8.087264 11 12 13 14 15 11 O 0.000000 12 O 2.993546 0.000000 13 P 3.246400 5.223831 0.000000 14 O 4.628359 6.613938 1.477235 0.000000 15 O 3.231333 4.243790 1.620832 2.604667 0.000000 16 O 3.448545 5.319357 1.614827 2.594096 2.583625 17 H 2.072064 3.663606 2.864818 3.890528 2.458138 18 H 3.368357 5.648486 4.068868 4.610210 4.442306 19 H 3.854740 5.589487 6.046802 6.913011 6.218789 20 H 2.629815 4.463392 5.533951 6.721864 5.768725 21 H 2.001858 2.402097 5.138734 6.572622 4.884470 22 H 3.389940 2.097635 6.148728 7.449692 5.359047 23 H 2.695516 2.096507 4.729138 5.922481 3.795723 24 H 3.036270 5.996393 3.688196 4.358397 4.708408 25 H 4.301053 5.290121 5.979946 6.725142 5.696965 26 H 3.981106 4.181540 7.191052 8.490706 6.983152 27 H 3.802087 0.968534 5.684083 6.994314 4.483713 28 H 4.187351 4.951603 2.137705 2.587713 0.970723 29 H 4.411385 6.221037 2.138429 2.576841 3.191580 16 17 18 19 20 16 O 0.000000 17 H 3.949528 0.000000 18 H 5.194663 2.398851 0.000000 19 H 6.776851 3.849716 2.564548 0.000000 20 H 5.693845 3.909226 3.696332 2.398273 0.000000 21 H 5.003033 3.720377 4.865239 4.270090 2.386814 22 H 6.554596 3.753831 5.035687 4.230029 3.664896 23 H 5.421698 2.242745 4.021464 4.182254 3.982916 24 H 4.129583 3.449716 2.429845 3.504704 3.214472 25 H 7.068111 3.291974 2.610578 2.206010 4.011288 26 H 7.335599 5.091780 5.328951 3.444760 2.273509 27 H 5.896923 4.065192 6.157512 6.184284 5.306986 28 H 3.161662 3.160245 5.030611 6.971923 6.692947 29 H 0.970423 4.795908 5.913217 7.627274 6.585882 21 22 23 24 25 21 H 0.000000 22 H 2.562006 0.000000 23 H 3.023900 1.768109 0.000000 24 H 4.508774 5.845735 5.114395 0.000000 25 H 4.956712 3.869137 3.344975 4.669085 0.000000 26 H 2.625200 2.776700 4.051627 5.436230 4.473148 27 H 3.346624 2.402280 2.282760 6.759177 5.566156 28 H 5.813900 6.084555 4.442426 5.471793 6.242610 29 H 5.946146 7.514713 6.343114 4.762436 7.914956 26 27 28 29 26 H 0.000000 27 H 4.855242 0.000000 28 H 7.868581 5.042745 0.000000 29 H 8.282663 6.757287 3.541454 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 6 0 0.183062 -0.429177 0.221594 2 6 0 -0.644914 -1.721642 0.309768 3 6 0 -2.131300 -1.353260 0.465258 4 6 0 -2.526748 -0.397758 -0.658838 5 6 0 -1.625361 0.858666 -0.699907 6 6 0 -1.882182 1.896470 0.392392 7 8 0 1.505612 -0.832876 -0.141289 8 8 0 -0.509215 -2.514480 -0.852435 9 8 0 -2.340801 -0.718626 1.726623 10 8 0 -3.907393 -0.086685 -0.526613 11 8 0 -0.250004 0.439828 -0.790385 12 8 0 -1.345894 3.132216 -0.075268 13 15 0 2.849962 0.024282 0.079469 14 8 0 3.988634 -0.705162 0.674081 15 8 0 2.333872 1.286531 0.955523 16 8 0 3.140261 0.599974 -1.401062 17 1 0 0.211766 0.069314 1.195298 18 1 0 -0.314521 -2.271061 1.207801 19 1 0 -2.740224 -2.261768 0.375464 20 1 0 -2.335875 -0.947986 -1.589782 21 1 0 -1.795864 1.376124 -1.651257 22 1 0 -2.967506 1.958483 0.551466 23 1 0 -1.429809 1.590298 1.342755 24 1 0 0.433065 -2.503143 -1.092503 25 1 0 -2.475069 -1.408747 2.392524 26 1 0 -4.190691 0.344337 -1.348117 27 1 0 -1.389345 3.766684 0.655225 28 1 0 3.002117 1.487727 1.630261 29 1 0 4.086600 0.509963 -1.596157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785759 0.3134785 0.2629912 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1480.4402764386 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) = -1254.84121303 A.U. after 12 cycles Convg = 0.5490D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001930396 RMS 0.000323127 Step number 21 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.93D+00 RLast= 3.15D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00154 0.00253 0.00437 0.00587 0.00898 Eigenvalues --- 0.00991 0.01203 0.01363 0.01467 0.02442 Eigenvalues --- 0.03086 0.03405 0.04337 0.04648 0.04914 Eigenvalues --- 0.05030 0.05247 0.05425 0.05556 0.05634 Eigenvalues --- 0.05961 0.05992 0.06140 0.06528 0.06827 Eigenvalues --- 0.07010 0.07325 0.07437 0.09501 0.10039 Eigenvalues --- 0.11011 0.11751 0.12328 0.13736 0.14507 Eigenvalues --- 0.14679 0.15386 0.15785 0.15993 0.16015 Eigenvalues --- 0.16179 0.16334 0.16586 0.17630 0.18381 Eigenvalues --- 0.18966 0.19750 0.21947 0.22349 0.22613 Eigenvalues --- 0.24105 0.25072 0.26214 0.26435 0.27086 Eigenvalues --- 0.28059 0.29134 0.34133 0.34292 0.34426 Eigenvalues --- 0.34451 0.34492 0.34693 0.35355 0.37272 Eigenvalues --- 0.39808 0.41353 0.41475 0.41703 0.44792 Eigenvalues --- 0.46210 0.51136 0.51351 0.51415 0.51719 Eigenvalues --- 0.58594 0.71275 0.77187 0.78139 0.98721 Eigenvalues --- 1.008451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.244 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.26076 0.07358 -0.10093 -0.62157 0.29274 DIIS coeff's: 0.02507 -0.05502 0.12537 Cosine: 0.774 > 0.500 Length: 0.854 GDIIS step was calculated using 8 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01852982 RMS(Int)= 0.00027417 Iteration 2 RMS(Cart)= 0.00037352 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001448 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90538 -0.00039 0.00054 -0.00133 -0.00078 2.90460 R2 2.70158 -0.00001 -0.00134 0.00076 -0.00059 2.70099 R3 2.65021 -0.00008 -0.00112 0.00101 -0.00011 2.65010 R4 2.06786 -0.00002 0.00047 -0.00049 -0.00003 2.06784 R5 2.90872 0.00012 0.00101 0.00046 0.00147 2.91019 R6 2.67096 -0.00007 -0.00075 0.00054 -0.00022 2.67074 R7 2.08512 -0.00002 0.00039 -0.00042 -0.00004 2.08508 R8 2.88637 -0.00026 0.00101 -0.00096 0.00005 2.88642 R9 2.69754 -0.00002 -0.00040 -0.00022 -0.00062 2.69692 R10 2.07374 0.00001 0.00021 0.00001 0.00022 2.07396 R11 2.92315 -0.00003 0.00022 -0.00015 0.00006 2.92321 R12 2.68609 -0.00014 -0.00039 -0.00032 -0.00071 2.68538 R13 2.07512 -0.00000 -0.00007 0.00008 0.00001 2.07513 R14 2.88832 -0.00017 0.00026 -0.00056 -0.00030 2.88802 R15 2.72227 -0.00041 -0.00099 -0.00014 -0.00113 2.72114 R16 2.07173 0.00004 0.00006 -0.00005 0.00001 2.07174 R17 2.69468 -0.00021 -0.00082 -0.00011 -0.00093 2.69375 R18 2.07619 0.00010 0.00060 -0.00020 0.00040 2.07659 R19 2.07145 0.00009 0.00003 0.00014 0.00017 2.07162 R20 3.04165 -0.00155 -0.00663 -0.00009 -0.00671 3.03494 R21 1.83766 -0.00014 0.00024 -0.00064 -0.00040 1.83725 R22 1.82993 0.00001 0.00014 0.00015 0.00029 1.83022 R23 1.83304 -0.00006 -0.00014 -0.00007 -0.00020 1.83284 R24 1.83026 -0.00003 -0.00010 0.00003 -0.00007 1.83019 R25 2.79157 0.00122 0.00154 0.00028 0.00182 2.79339 R26 3.06293 -0.00193 -0.00429 -0.00029 -0.00458 3.05835 R27 3.05158 -0.00166 -0.00481 0.00024 -0.00457 3.04701 R28 1.83440 0.00085 0.00230 -0.00038 0.00192 1.83632 R29 1.83383 0.00107 0.00103 0.00077 0.00180 1.83563 A1 1.84978 -0.00042 -0.00070 -0.00073 -0.00144 1.84833 A2 1.97794 0.00007 0.00011 -0.00129 -0.00115 1.97679 A3 1.92415 0.00003 0.00051 -0.00056 -0.00003 1.92412 A4 1.85197 0.00010 0.00031 0.00039 0.00069 1.85266 A5 1.90735 0.00022 0.00027 0.00063 0.00091 1.90826 A6 1.94756 -0.00000 -0.00054 0.00155 0.00100 1.94856 A7 1.90144 -0.00005 0.00094 -0.00059 0.00036 1.90180 A8 1.95271 0.00007 -0.00016 0.00031 0.00014 1.95285 A9 1.87969 -0.00007 -0.00265 0.00129 -0.00137 1.87832 A10 1.88602 0.00004 0.00093 0.00075 0.00169 1.88771 A11 1.90298 0.00006 0.00094 -0.00042 0.00053 1.90351 A12 1.94032 -0.00005 0.00002 -0.00136 -0.00132 1.93900 A13 1.90222 -0.00004 0.00013 0.00005 0.00018 1.90240 A14 1.91494 0.00006 0.00209 0.00042 0.00251 1.91745 A15 1.90650 0.00005 0.00022 -0.00046 -0.00023 1.90627 A16 1.91155 -0.00007 -0.00085 -0.00022 -0.00108 1.91047 A17 1.89022 -0.00001 -0.00115 -0.00021 -0.00136 1.88887 A18 1.93792 -0.00000 -0.00048 0.00040 -0.00008 1.93784 A19 1.95712 -0.00006 0.00081 -0.00053 0.00027 1.95740 A20 1.89644 -0.00018 -0.00020 -0.00055 -0.00075 1.89569 A21 1.83948 0.00006 -0.00057 -0.00027 -0.00084 1.83864 A22 1.97221 0.00016 -0.00019 0.00013 -0.00006 1.97215 A23 1.85792 -0.00005 -0.00059 0.00061 0.00001 1.85793 A24 1.93623 0.00007 0.00073 0.00064 0.00137 1.93760 A25 2.02041 -0.00020 -0.00112 -0.00045 -0.00157 2.01884 A26 1.89848 0.00010 -0.00021 -0.00020 -0.00040 1.89809 A27 1.89208 -0.00005 -0.00026 -0.00044 -0.00071 1.89138 A28 1.98529 0.00002 -0.00015 0.00080 0.00065 1.98594 A29 1.84786 0.00016 0.00108 0.00019 0.00127 1.84914 A30 1.80412 -0.00002 0.00092 0.00012 0.00104 1.80516 A31 1.86591 -0.00002 0.00116 -0.00076 0.00040 1.86631 A32 1.88366 -0.00012 -0.00128 -0.00017 -0.00145 1.88221 A33 1.93971 -0.00007 -0.00021 -0.00052 -0.00073 1.93898 A34 1.94990 0.00008 0.00032 0.00060 0.00092 1.95083 A35 1.95108 0.00006 0.00031 0.00024 0.00055 1.95163 A36 1.87330 0.00007 -0.00037 0.00059 0.00022 1.87352 A37 2.19873 -0.00047 -0.00005 -0.00086 -0.00091 2.19783 A38 1.86448 0.00006 0.00262 0.00005 0.00267 1.86716 A39 1.88719 0.00006 -0.00003 -0.00011 -0.00015 1.88705 A40 1.87774 -0.00007 0.00132 -0.00151 -0.00019 1.87755 A41 2.01491 -0.00012 -0.00090 0.00015 -0.00073 2.01417 A42 1.87913 -0.00006 0.00040 -0.00082 -0.00042 1.87871 A43 2.02199 0.00006 -0.00144 0.00197 0.00051 2.02251 A44 1.79559 -0.00007 -0.00130 -0.00152 -0.00277 1.79282 A45 1.78672 -0.00062 -0.00346 -0.00037 -0.00382 1.78290 A46 1.99591 0.00026 0.00054 0.00056 0.00104 1.99694 A47 1.98943 0.00045 0.00140 0.00067 0.00204 1.99147 A48 1.84955 -0.00023 0.00419 -0.00183 0.00233 1.85187 A49 1.89432 0.00031 0.00838 -0.00094 0.00745 1.90177 A50 1.90346 0.00005 0.00336 0.00028 0.00364 1.90710 D1 -2.97833 0.00001 0.00086 -0.00121 -0.00035 -2.97868 D2 -0.89420 0.00007 0.00256 -0.00048 0.00208 -0.89212 D3 1.24313 0.00001 0.00071 -0.00111 -0.00040 1.24273 D4 -0.95431 -0.00009 0.00085 -0.00187 -0.00101 -0.95531 D5 1.12982 -0.00004 0.00255 -0.00114 0.00142 1.13124 D6 -3.01603 -0.00010 0.00070 -0.00177 -0.00106 -3.01709 D7 1.24273 -0.00002 0.00066 -0.00125 -0.00058 1.24215 D8 -2.95632 0.00003 0.00236 -0.00051 0.00185 -2.95448 D9 -0.81899 -0.00003 0.00051 -0.00115 -0.00064 -0.81963 D10 -2.78067 -0.00022 -0.02012 -0.01374 -0.03384 -2.81451 D11 1.39481 -0.00013 -0.02005 -0.01208 -0.03213 1.36268 D12 -0.70741 -0.00030 -0.01973 -0.01448 -0.03422 -0.74163 D13 1.00647 0.00013 0.00244 0.00151 0.00396 1.01043 D14 3.02919 -0.00028 0.00184 0.00018 0.00203 3.03122 D15 -1.17804 0.00004 0.00205 0.00203 0.00410 -1.17394 D16 0.93053 0.00002 -0.00409 0.00230 -0.00177 0.92875 D17 -1.16245 0.00008 -0.00438 0.00229 -0.00209 -1.16454 D18 2.99265 0.00001 -0.00526 0.00182 -0.00344 2.98921 D19 -1.19461 -0.00006 -0.00501 0.00182 -0.00319 -1.19780 D20 2.99559 0.00001 -0.00530 0.00181 -0.00350 2.99209 D21 0.86751 -0.00006 -0.00619 0.00134 -0.00485 0.86266 D22 2.97753 -0.00006 -0.00620 0.00327 -0.00292 2.97461 D23 0.88455 0.00001 -0.00649 0.00326 -0.00323 0.88132 D24 -1.24353 -0.00007 -0.00737 0.00279 -0.00458 -1.24811 D25 0.74375 -0.00022 -0.00181 -0.00338 -0.00519 0.73855 D26 2.83693 -0.00021 -0.00014 -0.00344 -0.00355 2.83338 D27 -1.35862 -0.00014 0.00168 -0.00429 -0.00263 -1.36124 D28 -0.97212 0.00008 0.00344 -0.00081 0.00262 -0.96950 D29 3.11840 0.00005 0.00326 -0.00019 0.00306 3.12146 D30 1.04217 0.00003 0.00280 -0.00051 0.00229 1.04446 D31 1.12295 0.00009 0.00555 -0.00040 0.00515 1.12810 D32 -1.06971 0.00006 0.00537 0.00022 0.00559 -1.06412 D33 3.13725 0.00004 0.00492 -0.00010 0.00481 -3.14113 D34 -3.04446 0.00005 0.00374 -0.00017 0.00357 -3.04089 D35 1.04606 0.00002 0.00356 0.00045 0.00401 1.05008 D36 -1.03017 -0.00001 0.00310 0.00013 0.00324 -1.02693 D37 -1.49003 0.00004 0.02058 0.01057 0.03114 -1.45889 D38 2.70588 0.00008 0.01966 0.01038 0.03004 2.73592 D39 0.61917 0.00014 0.02194 0.01053 0.03247 0.65164 D40 -1.30213 0.00012 0.00174 -0.00075 0.00099 -1.30114 D41 0.95842 0.00007 0.00041 -0.00020 0.00021 0.95864 D42 2.90879 0.00007 0.00126 -0.00038 0.00088 2.90967 D43 0.84846 -0.00005 0.00195 -0.00180 0.00016 0.84862 D44 3.10902 -0.00010 0.00063 -0.00124 -0.00062 3.10840 D45 -1.22381 -0.00009 0.00147 -0.00142 0.00005 -1.22375 D46 2.97800 0.00010 0.00235 -0.00051 0.00184 2.97984 D47 -1.04463 0.00005 0.00103 0.00004 0.00107 -1.04357 D48 0.90573 0.00006 0.00187 -0.00014 0.00174 0.90747 D49 -2.91567 0.00003 0.00732 0.00569 0.01301 -2.90266 D50 1.18368 0.00013 0.00656 0.00671 0.01326 1.19694 D51 -0.90128 0.00003 0.00692 0.00540 0.01232 -0.88895 D52 -2.77798 0.00002 -0.00348 0.00075 -0.00273 -2.78071 D53 -0.67793 0.00004 -0.00315 0.00095 -0.00221 -0.68014 D54 1.37171 0.00001 -0.00449 0.00126 -0.00322 1.36849 D55 1.28745 0.00005 -0.00203 0.00070 -0.00133 1.28612 D56 -2.89569 0.00007 -0.00170 0.00090 -0.00080 -2.89649 D57 -0.84604 0.00003 -0.00303 0.00121 -0.00182 -0.84786 D58 -0.68153 -0.00004 -0.00372 0.00005 -0.00367 -0.68519 D59 1.41852 -0.00002 -0.00338 0.00025 -0.00314 1.41538 D60 -2.81502 -0.00006 -0.00472 0.00056 -0.00415 -2.81918 D61 -0.97354 -0.00005 -0.00300 -0.00048 -0.00348 -0.97702 D62 1.30627 -0.00022 -0.00484 -0.00061 -0.00544 1.30083 D63 -2.98177 -0.00003 -0.00307 0.00005 -0.00302 -2.98479 D64 -3.00440 -0.00008 -0.00610 -0.00593 -0.01203 -3.01642 D65 1.22167 0.00003 -0.00544 -0.00559 -0.01103 1.21064 D66 -0.87805 -0.00015 -0.00541 -0.00693 -0.01234 -0.89038 D67 2.31664 0.00043 0.02555 0.01197 0.03756 2.35419 D68 0.12600 0.00011 0.02685 0.01117 0.03802 0.16401 D69 -1.79078 0.00057 0.02391 0.01373 0.03761 -1.75317 D70 2.44646 0.00008 0.02754 0.00100 0.02852 2.47498 D71 0.23900 -0.00010 0.02994 -0.00072 0.02926 0.26826 D72 -1.96746 -0.00069 0.02465 -0.00056 0.02408 -1.94338 D73 -2.37903 -0.00009 -0.03297 -0.00799 -0.04104 -2.42007 D74 -0.18188 -0.00019 -0.03652 -0.00540 -0.04191 -0.22378 D75 2.02851 0.00028 -0.03182 -0.00562 -0.03736 1.99115 Item Value Threshold Converged? Maximum Force 0.001930 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.089324 0.010000 NO RMS Displacement 0.018582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537048 0.000000 3 C 2.504533 1.540006 0.000000 4 C 2.849531 2.497250 1.527427 0.000000 5 C 2.402655 2.938592 2.551008 1.546895 0.000000 6 C 3.111303 3.821409 3.258202 2.603225 1.528276 7 O 1.429305 2.368393 3.723227 4.088770 3.601625 8 O 2.445342 1.413294 2.392809 2.935081 3.558501 9 O 2.957231 2.429361 1.427149 2.412955 2.983269 10 O 4.171305 3.743961 2.395432 1.421040 2.475832 11 O 1.402375 2.455960 2.886104 2.428695 1.439965 12 O 3.881817 4.915168 4.583674 3.767178 2.374131 13 P 2.704800 3.913704 5.181370 5.430864 4.599902 14 O 3.850755 4.776456 6.177641 6.660449 5.979958 15 O 2.841186 4.278898 5.208110 5.382296 4.299343 16 O 3.498172 4.730053 5.885511 5.747215 4.765193 17 H 1.094251 2.173442 2.836867 3.338841 2.752832 18 H 2.146321 1.103378 2.167719 3.448536 3.891447 19 H 3.453823 2.165403 1.097494 2.141501 3.483238 20 H 3.146361 2.659334 2.103970 1.098113 2.135620 21 H 3.268440 3.842865 3.470062 2.159538 1.096315 22 H 3.963772 4.355635 3.414616 2.682725 2.138301 23 H 2.812192 3.550631 3.145697 3.023299 2.177937 24 H 2.468124 1.935250 3.215424 3.660785 3.961755 25 H 3.555744 2.777945 1.958192 3.219127 3.927523 26 H 4.712473 4.425434 3.224520 1.947416 2.700948 27 H 4.501774 5.548121 5.175170 4.510460 3.217173 28 H 3.701072 5.056530 6.005716 6.281281 5.214260 29 H 4.391422 5.560308 6.789384 6.695811 5.734848 6 7 8 9 10 6 C 0.000000 7 O 4.380106 0.000000 8 O 4.784147 2.715855 0.000000 9 O 2.971082 4.280995 3.639736 0.000000 10 O 2.977688 5.476945 4.193878 2.810701 0.000000 11 O 2.486816 2.263762 2.965574 3.475127 3.703341 12 O 1.425472 4.880061 5.760466 4.365557 4.137798 13 P 5.084387 1.606022 4.303534 5.506634 6.772361 14 O 6.426040 2.614749 5.085715 6.451698 8.015222 15 O 4.286696 2.518587 5.070310 5.153140 6.550489 16 O 5.439517 2.503888 4.792748 6.422135 7.077489 17 H 2.887010 2.067843 3.374278 2.728630 4.464229 18 H 4.521870 2.680205 2.082648 2.607248 4.548334 19 H 4.244582 4.508113 2.559453 2.089353 2.627853 20 H 3.495708 4.108049 2.522336 3.322991 2.084342 21 H 2.111454 4.250780 4.178563 4.012753 2.803249 22 H 1.098885 5.315270 5.293703 2.988057 2.491869 23 H 1.096255 4.081229 4.740990 2.509513 3.523105 24 H 5.186918 2.198701 0.972233 4.342734 5.002977 25 H 3.906955 4.736223 3.942976 0.968511 3.520883 26 H 3.289383 5.942039 4.689351 3.739645 0.969895 27 H 1.951092 5.494994 6.520919 4.707945 4.746990 28 H 5.053985 3.285729 5.885362 5.820647 7.414937 29 H 6.388153 3.259649 5.539658 7.327985 8.036787 11 12 13 14 15 11 O 0.000000 12 O 2.992997 0.000000 13 P 3.226277 5.201079 0.000000 14 O 4.616163 6.597153 1.478197 0.000000 15 O 3.217852 4.225548 1.618409 2.604251 0.000000 16 O 3.394174 5.266635 1.612408 2.594533 2.582022 17 H 2.072693 3.655399 2.872542 3.913740 2.460688 18 H 3.366698 5.642052 4.078914 4.644335 4.443171 19 H 3.852900 5.587982 6.045889 6.935110 6.217036 20 H 2.628583 4.464013 5.517501 6.717785 5.757224 21 H 2.002155 2.404814 5.114286 6.554915 4.868090 22 H 3.389141 2.098011 6.136150 7.452437 5.350886 23 H 2.695760 2.096525 4.723964 5.932613 3.793406 24 H 3.034281 5.993807 3.677991 4.355317 4.698211 25 H 4.293968 5.285830 5.973187 6.744614 5.687095 26 H 3.983781 4.192666 7.176752 8.490178 6.976344 27 H 3.806138 0.968495 5.674501 6.991532 4.479097 28 H 4.180370 4.929001 2.141410 2.597876 0.971739 29 H 4.361878 6.151572 2.139431 2.585165 3.177363 16 17 18 19 20 16 O 0.000000 17 H 3.934974 0.000000 18 H 5.180991 2.397342 0.000000 19 H 6.737699 3.850503 2.567360 0.000000 20 H 5.634767 3.908852 3.697654 2.395151 0.000000 21 H 4.935553 3.719013 4.864781 4.268663 2.386848 22 H 6.503595 3.749206 5.031884 4.228737 3.662666 23 H 5.387525 2.235914 4.013121 4.178202 3.979806 24 H 4.098585 3.450261 2.431563 3.505588 3.217860 25 H 7.031160 3.276640 2.592818 2.213818 4.013584 26 H 7.275045 5.093014 5.328161 3.439102 2.270153 27 H 5.861066 4.063087 6.154359 6.182540 5.306335 28 H 3.154708 3.187325 5.064151 6.998636 6.694892 29 H 0.971374 4.789348 5.924404 7.608478 6.538322 21 22 23 24 25 21 H 0.000000 22 H 2.560553 0.000000 23 H 3.024715 1.768499 0.000000 24 H 4.510172 5.844512 5.110117 0.000000 25 H 4.957881 3.874030 3.336138 4.658758 0.000000 26 H 2.630457 2.783432 4.056295 5.436875 4.484156 27 H 3.347655 2.398305 2.286386 6.760277 5.562142 28 H 5.798190 6.088297 4.456385 5.477863 6.267335 29 H 5.873909 7.459560 6.306582 4.757190 7.894595 26 27 28 29 26 H 0.000000 27 H 4.860958 0.000000 28 H 7.874080 5.034082 0.000000 29 H 8.224972 6.702408 3.516777 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 6 0 0.183087 -0.434206 0.235677 2 6 0 -0.650281 -1.723165 0.316912 3 6 0 -2.137410 -1.349483 0.459839 4 6 0 -2.519652 -0.390699 -0.666064 5 6 0 -1.611388 0.861023 -0.699733 6 6 0 -1.871225 1.897144 0.393228 7 8 0 1.506333 -0.844881 -0.115429 8 8 0 -0.505410 -2.518231 -0.842520 9 8 0 -2.359368 -0.716322 1.719440 10 8 0 -3.899059 -0.072510 -0.542173 11 8 0 -0.238407 0.434663 -0.781213 12 8 0 -1.323440 3.130655 -0.065416 13 15 0 2.844308 0.022449 0.076580 14 8 0 4.002717 -0.696284 0.648049 15 8 0 2.332025 1.276631 0.961928 16 8 0 3.093174 0.596091 -1.409644 17 1 0 0.204907 0.064561 1.209403 18 1 0 -0.328568 -2.272655 1.218025 19 1 0 -2.748730 -2.255620 0.361369 20 1 0 -2.324521 -0.941620 -1.595721 21 1 0 -1.773695 1.380127 -1.651624 22 1 0 -2.957898 1.964066 0.542256 23 1 0 -1.429268 1.584429 1.346464 24 1 0 0.437952 -2.508400 -1.077487 25 1 0 -2.474688 -1.407618 2.387889 26 1 0 -4.177600 0.350095 -1.369528 27 1 0 -1.379708 3.765866 0.663503 28 1 0 3.018670 1.507324 1.609675 29 1 0 4.041227 0.550521 -1.616255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7794576 0.3148119 0.2639019 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1481.9263685916 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) = -1254.84128090 A.U. after 11 cycles Convg = 0.5920D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000888933 RMS 0.000139570 Step number 22 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.39D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00153 0.00253 0.00447 0.00581 0.00882 Eigenvalues --- 0.00997 0.01192 0.01361 0.01453 0.02280 Eigenvalues --- 0.03087 0.03407 0.03940 0.04393 0.04653 Eigenvalues --- 0.04933 0.05224 0.05426 0.05516 0.05659 Eigenvalues --- 0.05953 0.06000 0.06184 0.06536 0.06835 Eigenvalues --- 0.07028 0.07318 0.07467 0.09536 0.10077 Eigenvalues --- 0.11011 0.11762 0.12402 0.13744 0.14532 Eigenvalues --- 0.14702 0.15417 0.15784 0.15997 0.16039 Eigenvalues --- 0.16179 0.16321 0.16598 0.17637 0.18355 Eigenvalues --- 0.18977 0.19726 0.21948 0.22354 0.22609 Eigenvalues --- 0.24158 0.25206 0.26181 0.26517 0.27158 Eigenvalues --- 0.28057 0.29162 0.34161 0.34293 0.34427 Eigenvalues --- 0.34450 0.34492 0.34710 0.35356 0.37254 Eigenvalues --- 0.39696 0.41361 0.41507 0.41775 0.44769 Eigenvalues --- 0.50496 0.51136 0.51346 0.51404 0.51724 Eigenvalues --- 0.60108 0.71345 0.77076 0.80063 0.99021 Eigenvalues --- 1.008771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20215 -0.01641 -0.19640 0.09230 -0.10979 DIIS coeff's: 0.03516 0.00016 -0.01983 0.01264 Cosine: 0.989 > 0.500 Length: 0.891 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01495748 RMS(Int)= 0.00018109 Iteration 2 RMS(Cart)= 0.00025645 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90460 -0.00008 0.00003 -0.00029 -0.00026 2.90434 R2 2.70099 0.00019 0.00040 0.00046 0.00086 2.70186 R3 2.65010 -0.00001 -0.00041 -0.00001 -0.00042 2.64968 R4 2.06784 -0.00001 0.00002 -0.00017 -0.00015 2.06768 R5 2.91019 -0.00027 0.00006 -0.00020 -0.00014 2.91005 R6 2.67074 -0.00032 -0.00127 0.00028 -0.00099 2.66975 R7 2.08508 0.00011 0.00042 0.00019 0.00061 2.08569 R8 2.88642 -0.00005 0.00024 -0.00003 0.00021 2.88663 R9 2.69692 -0.00016 -0.00042 -0.00024 -0.00066 2.69626 R10 2.07396 0.00002 0.00007 0.00017 0.00024 2.07420 R11 2.92321 0.00013 -0.00008 0.00042 0.00034 2.92355 R12 2.68538 0.00009 -0.00023 0.00014 -0.00009 2.68529 R13 2.07513 0.00001 -0.00006 0.00003 -0.00003 2.07510 R14 2.88802 -0.00002 -0.00006 -0.00002 -0.00008 2.88794 R15 2.72114 -0.00017 -0.00026 -0.00030 -0.00056 2.72058 R16 2.07174 0.00002 -0.00002 0.00003 0.00002 2.07175 R17 2.69375 0.00006 -0.00031 0.00011 -0.00020 2.69356 R18 2.07659 -0.00005 0.00016 -0.00014 0.00002 2.07661 R19 2.07162 0.00003 0.00003 0.00008 0.00011 2.07173 R20 3.03494 0.00089 -0.00233 0.00099 -0.00134 3.03360 R21 1.83725 0.00000 0.00030 0.00005 0.00036 1.83761 R22 1.83022 0.00002 0.00015 0.00008 0.00023 1.83045 R23 1.83284 0.00003 -0.00008 0.00006 -0.00001 1.83282 R24 1.83019 0.00003 -0.00005 0.00008 0.00003 1.83022 R25 2.79339 -0.00013 0.00057 -0.00016 0.00040 2.79379 R26 3.05835 -0.00029 -0.00148 -0.00038 -0.00186 3.05649 R27 3.04701 0.00018 -0.00151 0.00014 -0.00137 3.04564 R28 1.83632 -0.00033 0.00085 -0.00034 0.00051 1.83683 R29 1.83563 0.00011 0.00061 0.00033 0.00094 1.83657 A1 1.84833 -0.00013 -0.00128 -0.00023 -0.00151 1.84682 A2 1.97679 0.00002 0.00065 -0.00027 0.00038 1.97717 A3 1.92412 0.00008 0.00039 0.00075 0.00113 1.92525 A4 1.85266 0.00009 -0.00028 0.00061 0.00033 1.85299 A5 1.90826 -0.00003 -0.00008 -0.00071 -0.00079 1.90747 A6 1.94856 -0.00003 0.00046 -0.00019 0.00026 1.94882 A7 1.90180 0.00008 0.00091 -0.00055 0.00035 1.90215 A8 1.95285 0.00011 0.00064 0.00032 0.00097 1.95382 A9 1.87832 -0.00002 -0.00067 0.00057 -0.00010 1.87822 A10 1.88771 -0.00026 -0.00076 -0.00009 -0.00085 1.88685 A11 1.90351 0.00002 0.00027 -0.00041 -0.00014 1.90337 A12 1.93900 0.00007 -0.00036 0.00013 -0.00023 1.93877 A13 1.90240 0.00003 0.00052 -0.00016 0.00035 1.90275 A14 1.91745 -0.00011 0.00035 0.00004 0.00039 1.91784 A15 1.90627 0.00001 0.00000 -0.00017 -0.00017 1.90611 A16 1.91047 0.00001 -0.00051 -0.00005 -0.00056 1.90991 A17 1.88887 0.00003 -0.00033 0.00015 -0.00019 1.88868 A18 1.93784 0.00003 -0.00002 0.00020 0.00017 1.93802 A19 1.95740 -0.00004 0.00024 0.00019 0.00043 1.95783 A20 1.89569 -0.00001 -0.00014 0.00029 0.00015 1.89584 A21 1.83864 0.00002 -0.00038 -0.00034 -0.00072 1.83792 A22 1.97215 0.00005 -0.00022 0.00038 0.00016 1.97230 A23 1.85793 -0.00000 0.00000 -0.00027 -0.00026 1.85767 A24 1.93760 -0.00002 0.00051 -0.00032 0.00019 1.93779 A25 2.01884 -0.00003 -0.00039 -0.00008 -0.00046 2.01838 A26 1.89809 -0.00000 -0.00020 -0.00029 -0.00049 1.89760 A27 1.89138 0.00001 -0.00005 0.00026 0.00021 1.89159 A28 1.98594 0.00003 0.00002 0.00030 0.00032 1.98625 A29 1.84914 0.00002 0.00055 0.00000 0.00055 1.84969 A30 1.80516 -0.00002 0.00016 -0.00018 -0.00002 1.80514 A31 1.86631 0.00002 0.00029 0.00011 0.00040 1.86671 A32 1.88221 -0.00002 -0.00054 -0.00020 -0.00074 1.88147 A33 1.93898 0.00000 -0.00027 0.00010 -0.00018 1.93880 A34 1.95083 0.00000 0.00026 0.00005 0.00031 1.95114 A35 1.95163 -0.00001 0.00030 -0.00014 0.00015 1.95178 A36 1.87352 0.00001 -0.00007 0.00009 0.00002 1.87353 A37 2.19783 -0.00012 -0.00053 -0.00035 -0.00088 2.19695 A38 1.86716 -0.00053 -0.00147 -0.00048 -0.00195 1.86521 A39 1.88705 -0.00005 -0.00022 -0.00024 -0.00047 1.88658 A40 1.87755 0.00002 0.00019 0.00015 0.00034 1.87789 A41 2.01417 -0.00004 -0.00011 -0.00062 -0.00072 2.01345 A42 1.87871 0.00001 0.00003 -0.00000 0.00003 1.87874 A43 2.02251 -0.00012 0.00014 -0.00103 -0.00089 2.02161 A44 1.79282 0.00003 -0.00127 -0.00035 -0.00161 1.79121 A45 1.78290 0.00004 -0.00165 0.00049 -0.00115 1.78174 A46 1.99694 0.00005 0.00029 0.00047 0.00075 1.99770 A47 1.99147 0.00004 0.00061 0.00054 0.00114 1.99261 A48 1.85187 -0.00004 0.00167 -0.00015 0.00152 1.85339 A49 1.90177 -0.00015 0.00313 -0.00053 0.00260 1.90437 A50 1.90710 0.00004 0.00100 0.00090 0.00190 1.90900 D1 -2.97868 0.00001 0.00326 -0.00237 0.00088 -2.97779 D2 -0.89212 -0.00019 0.00330 -0.00265 0.00066 -0.89146 D3 1.24273 -0.00004 0.00281 -0.00190 0.00091 1.24364 D4 -0.95531 0.00004 0.00247 -0.00192 0.00055 -0.95476 D5 1.13124 -0.00015 0.00252 -0.00219 0.00033 1.13157 D6 -3.01709 -0.00000 0.00203 -0.00145 0.00058 -3.01652 D7 1.24215 0.00007 0.00389 -0.00179 0.00210 1.24425 D8 -2.95448 -0.00012 0.00394 -0.00206 0.00187 -2.95260 D9 -0.81963 0.00003 0.00344 -0.00132 0.00213 -0.81750 D10 -2.81451 -0.00017 -0.01379 -0.01398 -0.02777 -2.84228 D11 1.36268 -0.00017 -0.01375 -0.01386 -0.02761 1.33506 D12 -0.74163 -0.00017 -0.01409 -0.01360 -0.02769 -0.76932 D13 1.01043 -0.00000 -0.00043 0.00205 0.00162 1.01204 D14 3.03122 -0.00010 -0.00181 0.00200 0.00019 3.03142 D15 -1.17394 -0.00010 -0.00183 0.00141 -0.00041 -1.17435 D16 0.92875 -0.00006 -0.00301 0.00064 -0.00238 0.92637 D17 -1.16454 -0.00002 -0.00292 0.00077 -0.00215 -1.16669 D18 2.98921 0.00000 -0.00312 0.00062 -0.00250 2.98671 D19 -1.19780 -0.00008 -0.00388 0.00063 -0.00325 -1.20105 D20 2.99209 -0.00004 -0.00378 0.00077 -0.00302 2.98908 D21 0.86266 -0.00002 -0.00398 0.00061 -0.00337 0.85929 D22 2.97461 -0.00003 -0.00315 0.00077 -0.00238 2.97224 D23 0.88132 0.00001 -0.00306 0.00091 -0.00215 0.87918 D24 -1.24811 0.00003 -0.00326 0.00076 -0.00250 -1.25061 D25 0.73855 -0.00016 -0.04973 -0.00085 -0.05058 0.68797 D26 2.83338 -0.00016 -0.04871 -0.00140 -0.05011 2.78327 D27 -1.36124 -0.00026 -0.04907 -0.00189 -0.05095 -1.41219 D28 -0.96950 0.00006 0.00148 0.00021 0.00169 -0.96781 D29 3.12146 0.00004 0.00170 -0.00062 0.00108 3.12254 D30 1.04446 0.00005 0.00138 -0.00021 0.00117 1.04563 D31 1.12810 -0.00005 0.00191 0.00013 0.00204 1.13014 D32 -1.06412 -0.00008 0.00213 -0.00071 0.00143 -1.06270 D33 -3.14113 -0.00006 0.00182 -0.00030 0.00152 -3.13961 D34 -3.04089 0.00001 0.00137 0.00043 0.00180 -3.03908 D35 1.05008 -0.00001 0.00159 -0.00041 0.00119 1.05127 D36 -1.02693 0.00000 0.00128 0.00001 0.00128 -1.02564 D37 -1.45889 0.00008 0.01486 0.01171 0.02656 -1.43232 D38 2.73592 0.00011 0.01433 0.01191 0.02624 2.76216 D39 0.65164 0.00005 0.01508 0.01164 0.02672 0.67837 D40 -1.30114 0.00001 0.00116 -0.00032 0.00084 -1.30030 D41 0.95864 0.00003 0.00068 -0.00023 0.00045 0.95909 D42 2.90967 0.00000 0.00074 -0.00046 0.00028 2.90995 D43 0.84862 0.00000 0.00098 0.00050 0.00149 0.85011 D44 3.10840 0.00002 0.00051 0.00059 0.00109 3.10949 D45 -1.22375 -0.00001 0.00056 0.00036 0.00093 -1.22283 D46 2.97984 0.00001 0.00149 0.00015 0.00164 2.98148 D47 -1.04357 0.00002 0.00101 0.00023 0.00124 -1.04232 D48 0.90747 -0.00000 0.00107 0.00001 0.00108 0.90854 D49 -2.90266 0.00001 0.00411 0.00405 0.00816 -2.89450 D50 1.19694 0.00004 0.00406 0.00332 0.00738 1.20432 D51 -0.88895 0.00003 0.00385 0.00363 0.00748 -0.88148 D52 -2.78071 0.00000 -0.00222 0.00032 -0.00190 -2.78261 D53 -0.68014 0.00000 -0.00204 0.00033 -0.00171 -0.68185 D54 1.36849 0.00000 -0.00260 0.00037 -0.00224 1.36625 D55 1.28612 0.00001 -0.00159 0.00053 -0.00106 1.28506 D56 -2.89649 0.00000 -0.00141 0.00054 -0.00088 -2.89737 D57 -0.84786 0.00000 -0.00198 0.00058 -0.00140 -0.84927 D58 -0.68519 0.00001 -0.00212 0.00060 -0.00152 -0.68672 D59 1.41538 0.00001 -0.00194 0.00061 -0.00134 1.41404 D60 -2.81918 0.00001 -0.00251 0.00065 -0.00186 -2.82104 D61 -0.97702 -0.00005 -0.00114 -0.00065 -0.00179 -0.97881 D62 1.30083 -0.00006 -0.00182 -0.00077 -0.00259 1.29824 D63 -2.98479 -0.00004 -0.00107 -0.00074 -0.00180 -2.98659 D64 -3.01642 -0.00006 -0.00151 -0.00598 -0.00749 -3.02391 D65 1.21064 -0.00004 -0.00118 -0.00582 -0.00701 1.20363 D66 -0.89038 -0.00005 -0.00148 -0.00587 -0.00735 -0.89773 D67 2.35419 0.00037 0.01684 0.01390 0.03074 2.38493 D68 0.16401 0.00036 0.01734 0.01421 0.03156 0.19557 D69 -1.75317 0.00038 0.01647 0.01433 0.03080 -1.72238 D70 2.47498 -0.00037 0.01065 -0.00096 0.00970 2.48468 D71 0.26826 -0.00027 0.01123 0.00031 0.01154 0.27980 D72 -1.94338 -0.00034 0.00894 -0.00060 0.00833 -1.93505 D73 -2.42007 0.00011 -0.01516 -0.00683 -0.02199 -2.44207 D74 -0.22378 0.00001 -0.01579 -0.00745 -0.02325 -0.24703 D75 1.99115 0.00008 -0.01371 -0.00659 -0.02029 1.97086 Item Value Threshold Converged? Maximum Force 0.000889 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.070642 0.010000 NO RMS Displacement 0.014981 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536909 0.000000 3 C 2.504674 1.539930 0.000000 4 C 2.848884 2.497590 1.527538 0.000000 5 C 2.401664 2.938672 2.551621 1.547075 0.000000 6 C 3.109111 3.819744 3.257902 2.602960 1.528231 7 O 1.429762 2.367287 3.722694 4.088279 3.601518 8 O 2.445597 1.412772 2.391598 2.936316 3.560112 9 O 2.958978 2.429347 1.426801 2.412294 2.984362 10 O 4.170698 3.744220 2.395612 1.420994 2.476074 11 O 1.402153 2.455969 2.886365 2.428178 1.439667 12 O 3.878882 4.913292 4.583439 3.767594 2.374363 13 P 2.703956 3.916023 5.182122 5.421609 4.586386 14 O 3.858313 4.791595 6.193425 6.661870 5.973921 15 O 2.840446 4.280300 5.211076 5.378909 4.292655 16 O 3.479839 4.711427 5.858435 5.706006 4.721551 17 H 1.094172 2.174078 2.838977 3.339309 2.752113 18 H 2.146358 1.103700 2.167788 3.448863 3.891145 19 H 3.453746 2.165306 1.097621 2.141551 3.483682 20 H 3.145390 2.659706 2.103495 1.098094 2.135563 21 H 3.267796 3.843509 3.470692 2.159857 1.096325 22 H 3.961930 4.354317 3.414436 2.682102 2.137716 23 H 2.809716 3.547289 3.143791 3.021817 2.177815 24 H 2.449147 1.933603 3.206843 3.636199 3.928875 25 H 3.542095 2.765035 1.957659 3.222668 3.926378 26 H 4.713342 4.425373 3.224002 1.947599 2.704788 27 H 4.502360 5.548142 5.175360 4.510112 3.217732 28 H 3.709231 5.070655 6.022662 6.286650 5.212160 29 H 4.380175 5.553535 6.771560 6.658803 5.690695 6 7 8 9 10 6 C 0.000000 7 O 4.379185 0.000000 8 O 4.784028 2.714638 0.000000 9 O 2.971369 4.282503 3.638380 0.000000 10 O 2.978119 5.476518 4.194776 2.809354 0.000000 11 O 2.486789 2.264234 2.966566 3.477139 3.702947 12 O 1.425369 4.878575 5.760966 4.365638 4.139062 13 P 5.075833 1.605313 4.299234 5.515712 6.763891 14 O 6.426664 2.613585 5.088881 6.479260 8.019009 15 O 4.283589 2.515642 5.067608 5.163472 6.548376 16 O 5.404528 2.501606 4.769176 6.404427 7.034502 17 H 2.884560 2.067613 3.374604 2.733093 4.464928 18 H 4.519046 2.679371 2.082282 2.606512 4.548486 19 H 4.244828 4.506736 2.556657 2.089271 2.628516 20 H 3.495497 4.106914 2.524162 3.322030 2.084420 21 H 2.111844 4.251196 4.181432 4.013473 2.803279 22 H 1.098894 5.314429 5.293558 2.987917 2.491946 23 H 1.096314 4.080147 4.738771 2.508784 3.522262 24 H 5.157886 2.183469 0.972423 4.337845 4.981070 25 H 3.905559 4.719512 3.931915 0.968630 3.532755 26 H 3.295923 5.942733 4.688832 3.739740 0.969889 27 H 1.951033 5.497859 6.522789 4.708535 4.745723 28 H 5.056929 3.287056 5.891492 5.848526 7.422576 29 H 6.349604 3.265128 5.528768 7.318598 7.996231 11 12 13 14 15 11 O 0.000000 12 O 2.992802 0.000000 13 P 3.210967 5.185983 0.000000 14 O 4.605794 6.586284 1.478409 0.000000 15 O 3.209592 4.215814 1.617425 2.604213 0.000000 16 O 3.353952 5.228710 1.611683 2.595048 2.582126 17 H 2.072619 3.650791 2.879612 3.932096 2.465710 18 H 3.366801 5.638616 4.090622 4.673566 4.448918 19 H 3.852421 5.588277 6.046691 6.952115 6.220099 20 H 2.627219 4.464781 5.503533 6.711627 5.750407 21 H 2.001891 2.406314 5.094644 6.539253 4.857235 22 H 3.388716 2.098141 6.128775 7.456272 5.349421 23 H 2.696270 2.096586 4.723632 5.943824 3.797286 24 H 2.998709 5.959950 3.658508 4.352459 4.676871 25 H 4.286258 5.282377 5.967198 6.758073 5.681127 26 H 3.985569 4.201096 7.165895 8.488643 6.974754 27 H 3.808868 0.968511 5.668913 6.991173 4.478821 28 H 4.174852 4.918214 2.142517 2.601938 0.972010 29 H 4.323613 6.102959 2.140433 2.590444 3.170404 16 17 18 19 20 16 O 0.000000 17 H 3.925819 0.000000 18 H 5.175458 2.397549 0.000000 19 H 6.709627 3.852895 2.568288 0.000000 20 H 5.588376 3.908825 3.698480 2.393986 0.000000 21 H 4.883080 3.718098 4.865119 4.268975 2.387345 22 H 6.466595 3.747836 5.029594 4.229395 3.662163 23 H 5.364943 2.233427 4.008204 4.176878 3.978303 24 H 4.053416 3.438066 2.449519 3.504043 3.189707 25 H 7.002591 3.263355 2.574059 2.220360 4.015559 26 H 7.228048 5.095893 5.328040 3.436695 2.268125 27 H 5.835305 4.062580 6.152978 6.182903 5.306479 28 H 3.152866 3.205095 5.086502 7.016812 6.694573 29 H 0.971870 4.785331 5.933727 7.591455 6.496480 21 22 23 24 25 21 H 0.000000 22 H 2.559823 0.000000 23 H 3.025182 1.768563 0.000000 24 H 4.472626 5.817470 5.086726 0.000000 25 H 4.958391 3.879055 3.329105 4.650507 0.000000 26 H 2.634392 2.790014 4.060981 5.408516 4.495920 27 H 3.348167 2.395921 2.288838 6.731524 5.559302 28 H 5.787556 6.094754 4.470582 5.467329 6.280721 29 H 5.816553 7.419504 6.282982 4.729471 7.876131 26 27 28 29 26 H 0.000000 27 H 4.866475 0.000000 28 H 7.879577 5.033728 0.000000 29 H 8.177459 6.665162 3.505470 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 6 0 0.182050 -0.438335 0.248038 2 6 0 -0.655689 -1.724620 0.323906 3 6 0 -2.142786 -1.346933 0.455357 4 6 0 -2.513672 -0.385179 -0.671961 5 6 0 -1.600563 0.863411 -0.698397 6 6 0 -1.863583 1.898418 0.394795 7 8 0 1.506166 -0.855312 -0.094111 8 8 0 -0.505610 -2.521461 -0.833006 9 8 0 -2.373578 -0.714963 1.713574 10 8 0 -3.892769 -0.062297 -0.557672 11 8 0 -0.229159 0.431563 -0.771872 12 8 0 -1.306809 3.130446 -0.056633 13 15 0 2.841092 0.020402 0.073595 14 8 0 4.013539 -0.691648 0.624999 15 8 0 2.334654 1.269417 0.967769 16 8 0 3.058174 0.593572 -1.417000 17 1 0 0.200496 0.060825 1.221542 18 1 0 -0.342278 -2.274468 1.228114 19 1 0 -2.755787 -2.251347 0.350308 20 1 0 -2.313634 -0.936113 -1.600545 21 1 0 -1.754781 1.384358 -1.650636 22 1 0 -2.951115 1.969474 0.535484 23 1 0 -1.430387 1.581268 1.350651 24 1 0 0.431959 -2.476330 -1.087043 25 1 0 -2.472235 -1.406933 2.384162 26 1 0 -4.165905 0.355706 -1.389150 27 1 0 -1.371862 3.766135 0.671159 28 1 0 3.032782 1.512892 1.598753 29 1 0 4.004942 0.573398 -1.635528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7798551 0.3156767 0.2644797 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1482.8300956314 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) = -1254.84132671 A.U. after 11 cycles Convg = 0.4812D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001561109 RMS 0.000188231 Step number 23 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= 1.31D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00145 0.00253 0.00420 0.00582 0.00860 Eigenvalues --- 0.00997 0.01185 0.01356 0.01441 0.02108 Eigenvalues --- 0.03087 0.03403 0.03510 0.04386 0.04652 Eigenvalues --- 0.04932 0.05226 0.05425 0.05506 0.05670 Eigenvalues --- 0.05951 0.06001 0.06183 0.06540 0.06838 Eigenvalues --- 0.07034 0.07333 0.07474 0.09550 0.10087 Eigenvalues --- 0.11012 0.11771 0.12802 0.13774 0.14518 Eigenvalues --- 0.14748 0.15423 0.15773 0.15999 0.16040 Eigenvalues --- 0.16183 0.16319 0.16632 0.17923 0.18353 Eigenvalues --- 0.19059 0.19751 0.21947 0.22373 0.22615 Eigenvalues --- 0.24144 0.25380 0.26263 0.26557 0.27215 Eigenvalues --- 0.28059 0.29177 0.34152 0.34295 0.34428 Eigenvalues --- 0.34450 0.34504 0.34708 0.35356 0.37265 Eigenvalues --- 0.40054 0.41366 0.41504 0.41833 0.44884 Eigenvalues --- 0.51135 0.51327 0.51399 0.51484 0.52742 Eigenvalues --- 0.62825 0.73079 0.76981 0.82346 0.98997 Eigenvalues --- 1.021251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.14168 -1.09296 -0.32867 0.13121 -0.00271 DIIS coeff's: 0.10334 0.08787 -0.03082 -0.08231 0.07338 Cosine: 0.828 > 0.500 Length: 2.220 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00986510 RMS(Int)= 0.00005708 Iteration 2 RMS(Cart)= 0.00013287 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90434 -0.00004 -0.00084 0.00010 -0.00074 2.90360 R2 2.70186 0.00003 0.00026 -0.00051 -0.00025 2.70160 R3 2.64968 0.00010 0.00042 -0.00010 0.00032 2.65000 R4 2.06768 0.00001 -0.00040 0.00053 0.00013 2.06781 R5 2.91005 0.00005 0.00028 0.00042 0.00070 2.91075 R6 2.66975 0.00024 0.00122 -0.00023 0.00099 2.67074 R7 2.08569 -0.00003 -0.00012 -0.00020 -0.00032 2.08537 R8 2.88663 -0.00004 -0.00007 -0.00020 -0.00027 2.88636 R9 2.69626 0.00004 0.00003 -0.00013 -0.00010 2.69616 R10 2.07420 0.00001 0.00011 0.00006 0.00017 2.07437 R11 2.92355 -0.00003 0.00043 -0.00005 0.00037 2.92392 R12 2.68529 0.00007 0.00011 -0.00008 0.00003 2.68532 R13 2.07510 0.00000 -0.00001 0.00008 0.00007 2.07516 R14 2.88794 -0.00003 0.00002 -0.00015 -0.00013 2.88781 R15 2.72058 0.00010 -0.00081 0.00044 -0.00038 2.72020 R16 2.07175 -0.00001 0.00004 -0.00007 -0.00003 2.07172 R17 2.69356 0.00009 0.00004 -0.00005 -0.00001 2.69355 R18 2.07661 -0.00006 -0.00017 0.00008 -0.00009 2.07652 R19 2.07173 -0.00000 0.00015 -0.00006 0.00009 2.07182 R20 3.03360 0.00156 0.00091 0.00040 0.00130 3.03490 R21 1.83761 -0.00000 -0.00026 -0.00024 -0.00051 1.83711 R22 1.83045 0.00003 0.00004 0.00008 0.00012 1.83056 R23 1.83282 0.00001 -0.00001 -0.00007 -0.00009 1.83274 R24 1.83022 0.00003 0.00005 -0.00000 0.00005 1.83027 R25 2.79379 -0.00061 0.00037 -0.00020 0.00017 2.79396 R26 3.05649 0.00039 -0.00158 0.00003 -0.00155 3.05494 R27 3.04564 0.00074 -0.00072 0.00008 -0.00065 3.04500 R28 1.83683 -0.00065 -0.00018 0.00007 -0.00011 1.83672 R29 1.83657 -0.00038 0.00089 -0.00033 0.00056 1.83713 A1 1.84682 0.00003 0.00017 0.00067 0.00084 1.84766 A2 1.97717 -0.00005 -0.00109 -0.00054 -0.00162 1.97556 A3 1.92525 0.00004 0.00000 0.00046 0.00048 1.92572 A4 1.85299 0.00006 0.00046 0.00072 0.00116 1.85416 A5 1.90747 -0.00005 0.00060 -0.00108 -0.00049 1.90698 A6 1.94882 -0.00002 -0.00006 -0.00022 -0.00027 1.94855 A7 1.90215 0.00001 -0.00076 0.00028 -0.00046 1.90169 A8 1.95382 -0.00003 -0.00030 -0.00016 -0.00047 1.95334 A9 1.87822 0.00003 0.00013 0.00072 0.00084 1.87906 A10 1.88685 0.00004 0.00114 -0.00003 0.00112 1.88798 A11 1.90337 -0.00003 -0.00054 0.00054 -0.00000 1.90337 A12 1.93877 -0.00002 0.00026 -0.00131 -0.00103 1.93774 A13 1.90275 0.00003 -0.00027 0.00006 -0.00020 1.90256 A14 1.91784 -0.00000 0.00048 0.00031 0.00078 1.91862 A15 1.90611 -0.00002 -0.00030 0.00015 -0.00015 1.90595 A16 1.90991 -0.00001 -0.00015 -0.00026 -0.00042 1.90949 A17 1.88868 -0.00002 -0.00001 -0.00018 -0.00019 1.88849 A18 1.93802 0.00001 0.00023 -0.00009 0.00015 1.93817 A19 1.95783 0.00001 -0.00029 0.00037 0.00008 1.95791 A20 1.89584 0.00004 0.00014 -0.00016 -0.00002 1.89582 A21 1.83792 -0.00001 -0.00009 -0.00010 -0.00019 1.83773 A22 1.97230 -0.00004 0.00034 -0.00041 -0.00007 1.97223 A23 1.85767 0.00001 -0.00012 -0.00001 -0.00013 1.85754 A24 1.93779 -0.00001 -0.00002 0.00035 0.00033 1.93812 A25 2.01838 0.00001 -0.00080 -0.00002 -0.00081 2.01756 A26 1.89760 -0.00004 -0.00038 0.00005 -0.00033 1.89727 A27 1.89159 0.00001 0.00009 -0.00022 -0.00012 1.89146 A28 1.98625 0.00003 0.00053 0.00042 0.00095 1.98721 A29 1.84969 -0.00003 0.00046 -0.00043 0.00003 1.84971 A30 1.80514 0.00001 0.00023 0.00016 0.00039 1.80553 A31 1.86671 -0.00002 0.00022 -0.00016 0.00006 1.86677 A32 1.88147 0.00001 -0.00028 -0.00041 -0.00068 1.88079 A33 1.93880 0.00004 -0.00042 0.00063 0.00021 1.93901 A34 1.95114 -0.00000 0.00007 0.00018 0.00025 1.95138 A35 1.95178 -0.00001 0.00010 -0.00006 0.00004 1.95182 A36 1.87353 -0.00001 0.00028 -0.00018 0.00010 1.87363 A37 2.19695 -0.00018 -0.00060 -0.00250 -0.00310 2.19385 A38 1.86521 0.00006 0.00064 0.00154 0.00217 1.86738 A39 1.88658 -0.00005 0.00011 -0.00067 -0.00057 1.88601 A40 1.87789 -0.00003 0.00008 -0.00012 -0.00004 1.87785 A41 2.01345 0.00003 -0.00092 0.00048 -0.00043 2.01302 A42 1.87874 -0.00003 -0.00017 -0.00016 -0.00033 1.87841 A43 2.02161 -0.00014 -0.00102 -0.00138 -0.00240 2.01921 A44 1.79121 0.00005 0.00041 0.00033 0.00072 1.79193 A45 1.78174 0.00028 -0.00018 0.00099 0.00080 1.78254 A46 1.99770 -0.00005 0.00059 0.00000 0.00063 1.99832 A47 1.99261 -0.00009 0.00144 0.00035 0.00181 1.99442 A48 1.85339 -0.00000 -0.00152 -0.00014 -0.00164 1.85175 A49 1.90437 -0.00026 0.00134 -0.00059 0.00075 1.90512 A50 1.90900 -0.00002 0.00203 -0.00081 0.00122 1.91022 D1 -2.97779 -0.00004 -0.00309 -0.00115 -0.00424 -2.98203 D2 -0.89146 0.00000 -0.00233 -0.00110 -0.00344 -0.89490 D3 1.24364 -0.00002 -0.00210 -0.00235 -0.00445 1.23918 D4 -0.95476 0.00002 -0.00302 -0.00015 -0.00317 -0.95793 D5 1.13157 0.00006 -0.00226 -0.00010 -0.00236 1.12921 D6 -3.01652 0.00004 -0.00203 -0.00134 -0.00338 -3.01990 D7 1.24425 -0.00001 -0.00390 -0.00048 -0.00439 1.23986 D8 -2.95260 0.00003 -0.00314 -0.00044 -0.00359 -2.95619 D9 -0.81750 0.00000 -0.00292 -0.00168 -0.00461 -0.82211 D10 -2.84228 -0.00017 -0.01134 -0.01165 -0.02298 -2.86526 D11 1.33506 -0.00016 -0.01039 -0.01172 -0.02212 1.31294 D12 -0.76932 -0.00014 -0.01090 -0.01129 -0.02220 -0.79152 D13 1.01204 0.00001 0.00361 0.00008 0.00369 1.01573 D14 3.03142 0.00005 0.00351 0.00105 0.00457 3.03598 D15 -1.17435 0.00001 0.00448 0.00007 0.00454 -1.16981 D16 0.92637 0.00002 0.00143 -0.00006 0.00137 0.92774 D17 -1.16669 0.00001 0.00149 0.00003 0.00153 -1.16516 D18 2.98671 0.00001 0.00109 -0.00015 0.00094 2.98765 D19 -1.20105 0.00003 0.00156 -0.00002 0.00153 -1.19952 D20 2.98908 0.00002 0.00162 0.00008 0.00169 2.99077 D21 0.85929 0.00002 0.00122 -0.00011 0.00111 0.86040 D22 2.97224 0.00004 0.00084 0.00126 0.00211 2.97434 D23 0.87918 0.00003 0.00090 0.00136 0.00227 0.88144 D24 -1.25061 0.00003 0.00050 0.00117 0.00168 -1.24893 D25 0.68797 0.00006 0.02021 -0.00218 0.01801 0.70599 D26 2.78327 0.00008 0.01982 -0.00195 0.01789 2.80116 D27 -1.41219 0.00006 0.02008 -0.00209 0.01798 -1.39421 D28 -0.96781 -0.00002 0.00010 0.00075 0.00085 -0.96696 D29 3.12254 -0.00000 -0.00025 0.00115 0.00090 3.12344 D30 1.04563 -0.00001 -0.00025 0.00087 0.00062 1.04625 D31 1.13014 -0.00001 0.00043 0.00101 0.00143 1.13157 D32 -1.06270 0.00001 0.00008 0.00140 0.00148 -1.06121 D33 -3.13961 0.00000 0.00008 0.00112 0.00120 -3.13840 D34 -3.03908 -0.00000 0.00062 0.00064 0.00125 -3.03783 D35 1.05127 0.00001 0.00027 0.00103 0.00130 1.05257 D36 -1.02564 0.00000 0.00027 0.00075 0.00102 -1.02462 D37 -1.43232 0.00008 0.00627 0.00835 0.01463 -1.41769 D38 2.76216 0.00004 0.00641 0.00825 0.01465 2.77681 D39 0.67837 0.00006 0.00637 0.00869 0.01506 0.69342 D40 -1.30030 -0.00003 0.00054 -0.00159 -0.00105 -1.30136 D41 0.95909 -0.00000 0.00027 -0.00097 -0.00071 0.95838 D42 2.90995 -0.00001 0.00040 -0.00087 -0.00047 2.90948 D43 0.85011 0.00000 0.00076 -0.00184 -0.00108 0.84903 D44 3.10949 0.00002 0.00049 -0.00122 -0.00073 3.10876 D45 -1.22283 0.00002 0.00062 -0.00112 -0.00049 -1.22332 D46 2.98148 -0.00003 0.00087 -0.00166 -0.00079 2.98068 D47 -1.04232 -0.00001 0.00059 -0.00104 -0.00045 -1.04277 D48 0.90854 -0.00001 0.00073 -0.00094 -0.00021 0.90833 D49 -2.89450 0.00001 0.00527 0.00219 0.00746 -2.88704 D50 1.20432 -0.00001 0.00530 0.00213 0.00743 1.21175 D51 -0.88148 0.00002 0.00525 0.00217 0.00741 -0.87407 D52 -2.78261 -0.00000 0.00078 -0.00061 0.00016 -2.78245 D53 -0.68185 -0.00001 0.00083 -0.00071 0.00012 -0.68174 D54 1.36625 0.00000 0.00076 -0.00082 -0.00005 1.36620 D55 1.28506 0.00001 0.00155 -0.00106 0.00049 1.28555 D56 -2.89737 -0.00000 0.00160 -0.00116 0.00045 -2.89693 D57 -0.84927 0.00001 0.00154 -0.00127 0.00028 -0.84899 D58 -0.68672 -0.00000 0.00073 -0.00121 -0.00047 -0.68719 D59 1.41404 -0.00001 0.00078 -0.00130 -0.00052 1.41352 D60 -2.82104 0.00000 0.00072 -0.00141 -0.00069 -2.82173 D61 -0.97881 -0.00001 -0.00201 0.00033 -0.00169 -0.98050 D62 1.29824 -0.00000 -0.00300 0.00069 -0.00231 1.29593 D63 -2.98659 -0.00002 -0.00207 0.00047 -0.00160 -2.98819 D64 -3.02391 -0.00005 -0.00868 -0.00518 -0.01386 -3.03777 D65 1.20363 -0.00005 -0.00852 -0.00469 -0.01321 1.19042 D66 -0.89773 -0.00003 -0.00899 -0.00454 -0.01353 -0.91127 D67 2.38493 0.00032 0.00772 0.01218 0.01989 2.40482 D68 0.19557 0.00043 0.00725 0.01278 0.02003 0.21560 D69 -1.72238 0.00033 0.00879 0.01252 0.02132 -1.70106 D70 2.48468 -0.00054 -0.01535 -0.00402 -0.01937 2.46531 D71 0.27980 -0.00037 -0.01472 -0.00253 -0.01726 0.26254 D72 -1.93505 -0.00022 -0.01592 -0.00287 -0.01877 -1.95381 D73 -2.44207 0.00017 0.00728 -0.00311 0.00420 -2.43786 D74 -0.24703 0.00014 0.00677 -0.00393 0.00284 -0.24419 D75 1.97086 0.00001 0.00746 -0.00379 0.00364 1.97450 Item Value Threshold Converged? Maximum Force 0.001561 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.051598 0.010000 NO RMS Displacement 0.009855 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536519 0.000000 3 C 2.504246 1.540303 0.000000 4 C 2.848981 2.497604 1.527395 0.000000 5 C 2.401309 2.938196 2.551732 1.547272 0.000000 6 C 3.108282 3.819583 3.257829 2.602401 1.528162 7 O 1.429627 2.367614 3.723271 4.090353 3.602111 8 O 2.445304 1.413295 2.393293 2.936809 3.558759 9 O 2.958412 2.430278 1.426747 2.411776 2.984806 10 O 4.170235 3.744367 2.395489 1.421010 2.476197 11 O 1.402320 2.454470 2.885698 2.427895 1.439467 12 O 3.878387 4.913070 4.583444 3.767337 2.374358 13 P 2.702327 3.919257 5.182010 5.414696 4.573533 14 O 3.861102 4.803573 6.203221 6.662323 5.965759 15 O 2.840590 4.284071 5.211155 5.372249 4.280577 16 O 3.467981 4.700294 5.840990 5.679590 4.690593 17 H 1.094240 2.174129 2.836629 3.336692 2.749517 18 H 2.146524 1.103532 2.167990 3.448869 3.891531 19 H 3.453421 2.165586 1.097709 2.141351 3.483739 20 H 3.146490 2.659756 2.103254 1.098129 2.135659 21 H 3.267925 3.842875 3.470624 2.159923 1.096308 22 H 3.960723 4.353785 3.413774 2.680468 2.137109 23 H 2.808884 3.547582 3.143764 3.021307 2.177943 24 H 2.456952 1.935347 3.211547 3.646327 3.940181 25 H 3.532478 2.758646 1.957275 3.224240 3.925301 26 H 4.714590 4.424842 3.223044 1.947553 2.708202 27 H 4.508528 5.552665 5.176764 4.508643 3.218238 28 H 3.705632 5.071037 6.019916 6.278404 5.199393 29 H 4.370215 5.544843 6.756359 6.632358 5.659233 6 7 8 9 10 6 C 0.000000 7 O 4.377811 0.000000 8 O 4.783236 2.716719 0.000000 9 O 2.971733 4.281396 3.640276 0.000000 10 O 2.976752 5.477949 4.196157 2.807910 0.000000 11 O 2.487337 2.265248 2.963296 3.477334 3.702669 12 O 1.425364 4.877266 5.759617 4.366022 4.138032 13 P 5.063512 1.606002 4.300130 5.517187 6.756028 14 O 6.418966 2.612288 5.097539 6.491486 8.019336 15 O 4.270935 2.516263 5.068883 5.165336 6.539937 16 O 5.376837 2.502680 4.754942 6.389977 7.006024 17 H 2.880998 2.067201 3.375076 2.730140 4.460954 18 H 4.520430 2.678131 2.081889 2.608558 4.548584 19 H 4.244877 4.507830 2.558877 2.089397 2.628853 20 H 3.495044 4.111257 2.524376 3.321570 2.084694 21 H 2.111791 4.252970 4.179452 4.013706 2.803507 22 H 1.098846 5.313001 5.292589 2.987878 2.489225 23 H 1.096361 4.077757 4.738745 2.509122 3.520575 24 H 5.167739 2.192127 0.972155 4.341654 4.990741 25 H 3.904865 4.707582 3.929222 0.968693 3.538563 26 H 3.299771 5.945910 4.687601 3.739508 0.969843 27 H 1.950824 5.504128 6.525600 4.710518 4.739741 28 H 5.042940 3.282695 5.890452 5.846953 7.412503 29 H 6.322167 3.265721 5.514916 7.307769 7.967388 11 12 13 14 15 11 O 0.000000 12 O 2.993849 0.000000 13 P 3.198334 5.168794 0.000000 14 O 4.596233 6.570250 1.478500 0.000000 15 O 3.200053 4.197422 1.616604 2.604108 0.000000 16 O 3.326402 5.198074 1.611342 2.596344 2.579601 17 H 2.072631 3.648237 2.883577 3.941273 2.471462 18 H 3.366253 5.639978 4.100875 4.694910 4.459800 19 H 3.851448 5.588348 6.048408 6.965190 6.221600 20 H 2.627034 4.464689 5.496975 6.711512 5.744315 21 H 2.002012 2.406521 5.078255 6.525616 4.841767 22 H 3.388561 2.098271 6.117354 7.450737 5.337838 23 H 2.697235 2.096645 4.715905 5.941571 3.789627 24 H 3.009139 5.971039 3.665489 4.359838 4.685470 25 H 4.280645 5.280718 5.961130 6.763449 5.675659 26 H 3.987610 4.205878 7.157414 8.486628 6.967033 27 H 3.814933 0.968536 5.663565 6.987273 4.473378 28 H 4.164736 4.899360 2.142251 2.600443 0.971951 29 H 4.296223 6.070394 2.141178 2.593239 3.170391 16 17 18 19 20 16 O 0.000000 17 H 3.920694 0.000000 18 H 5.172890 2.399874 0.000000 19 H 6.693107 3.850983 2.567776 0.000000 20 H 5.561656 3.907691 3.697934 2.393181 0.000000 21 H 4.846724 3.716167 4.865155 4.268718 2.387224 22 H 6.437821 3.743776 5.030637 4.228870 3.660404 23 H 5.344750 2.229771 4.010354 4.177033 3.978118 24 H 4.052969 3.444680 2.443549 3.505961 3.201252 25 H 6.982846 3.250561 2.565877 2.224071 4.016474 26 H 7.198002 5.094620 5.327396 3.434031 2.266016 27 H 5.817464 4.068057 6.160379 6.183465 5.305438 28 H 3.158731 3.205523 5.093357 7.015666 6.687318 29 H 0.972167 4.783606 5.935268 7.577127 6.468270 21 22 23 24 25 21 H 0.000000 22 H 2.558999 0.000000 23 H 3.025355 1.768628 0.000000 24 H 4.485384 5.826402 5.094814 0.000000 25 H 4.958216 3.881825 3.325878 4.644421 0.000000 26 H 2.638262 2.792859 4.063945 5.418118 4.501741 27 H 3.346606 2.391008 2.292992 6.747060 5.559776 28 H 5.772294 6.081688 4.460215 5.471967 6.270911 29 H 5.777220 7.390853 6.264778 4.726872 7.860573 26 27 28 29 26 H 0.000000 27 H 4.865069 0.000000 28 H 7.870922 5.027612 0.000000 29 H 8.145358 6.646221 3.515909 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 6 0 0.181601 -0.445362 0.255147 2 6 0 -0.661594 -1.727904 0.325818 3 6 0 -2.147648 -1.343393 0.453601 4 6 0 -2.510792 -0.379266 -0.674017 5 6 0 -1.590929 0.864651 -0.697893 6 6 0 -1.852791 1.900529 0.394657 7 8 0 1.506478 -0.866595 -0.078165 8 8 0 -0.510128 -2.523344 -0.832516 9 8 0 -2.379923 -0.710966 1.711253 10 8 0 -3.888409 -0.049049 -0.562663 11 8 0 -0.221953 0.425190 -0.767490 12 8 0 -1.288792 3.130106 -0.054462 13 15 0 2.837351 0.019597 0.072448 14 8 0 4.018379 -0.684748 0.615616 15 8 0 2.332369 1.268746 0.965772 16 8 0 3.035354 0.589867 -1.421543 17 1 0 0.195865 0.054468 1.228455 18 1 0 -0.353745 -2.281623 1.229371 19 1 0 -2.764441 -2.245010 0.345810 20 1 0 -2.311278 -0.930943 -1.602314 21 1 0 -1.739982 1.386413 -1.650489 22 1 0 -2.940506 1.976127 0.531129 23 1 0 -1.424549 1.581182 1.352067 24 1 0 0.430961 -2.496143 -1.074788 25 1 0 -2.470406 -1.402857 2.383165 26 1 0 -4.159080 0.364564 -1.397084 27 1 0 -1.364966 3.769318 0.669187 28 1 0 3.028150 1.508797 1.600558 29 1 0 3.979627 0.572570 -1.652100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7796744 0.3165491 0.2650376 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1483.4721079486 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) = -1254.84138096 A.U. after 10 cycles Convg = 0.6403D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001475117 RMS 0.000218290 Step number 24 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.82D+00 RLast= 8.03D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00088 0.00253 0.00295 0.00445 0.00598 Eigenvalues --- 0.00980 0.01001 0.01225 0.01375 0.01588 Eigenvalues --- 0.02973 0.03106 0.03411 0.04409 0.04654 Eigenvalues --- 0.04944 0.05234 0.05425 0.05500 0.05681 Eigenvalues --- 0.05962 0.06016 0.06202 0.06548 0.06839 Eigenvalues --- 0.07031 0.07342 0.07507 0.09551 0.10091 Eigenvalues --- 0.11024 0.11962 0.13260 0.13763 0.14439 Eigenvalues --- 0.14729 0.15461 0.15845 0.15995 0.16036 Eigenvalues --- 0.16198 0.16436 0.17081 0.18230 0.18404 Eigenvalues --- 0.19139 0.19862 0.21934 0.22428 0.22723 Eigenvalues --- 0.24259 0.24726 0.26240 0.26829 0.27313 Eigenvalues --- 0.28058 0.29348 0.34165 0.34295 0.34426 Eigenvalues --- 0.34467 0.34511 0.34699 0.35371 0.37288 Eigenvalues --- 0.39939 0.41367 0.41507 0.41750 0.44809 Eigenvalues --- 0.50626 0.51136 0.51364 0.51428 0.53232 Eigenvalues --- 0.61604 0.73836 0.76770 0.80056 0.98722 Eigenvalues --- 1.028301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.74831 1.01433 -4.75018 0.30439 0.46264 DIIS coeff's: 0.03541 -0.14208 0.28847 -0.00262 -0.34723 DIIS coeff's: 0.38858 Cosine: 0.539 > 0.500 Length: 1.401 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05709517 RMS(Int)= 0.00225094 Iteration 2 RMS(Cart)= 0.00435162 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00002261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90360 0.00003 -0.00375 0.00084 -0.00290 2.90070 R2 2.70160 -0.00003 0.00043 -0.00227 -0.00183 2.69977 R3 2.65000 0.00008 0.00101 0.00083 0.00183 2.65183 R4 2.06781 0.00001 -0.00044 0.00102 0.00058 2.06840 R5 2.91075 -0.00019 0.00223 0.00027 0.00252 2.91327 R6 2.67074 -0.00032 0.00544 -0.00111 0.00432 2.67507 R7 2.08537 0.00011 -0.00069 -0.00048 -0.00118 2.08420 R8 2.88636 0.00012 -0.00045 -0.00008 -0.00052 2.88583 R9 2.69616 -0.00008 -0.00036 -0.00036 -0.00073 2.69543 R10 2.07437 -0.00001 0.00096 -0.00012 0.00085 2.07522 R11 2.92392 0.00005 0.00238 -0.00084 0.00152 2.92544 R12 2.68532 0.00008 0.00113 -0.00073 0.00040 2.68572 R13 2.07516 -0.00003 -0.00003 0.00010 0.00007 2.07524 R14 2.88781 0.00003 -0.00020 -0.00027 -0.00048 2.88733 R15 2.72020 0.00013 -0.00218 0.00116 -0.00104 2.71916 R16 2.07172 -0.00003 -0.00007 -0.00031 -0.00038 2.07134 R17 2.69355 0.00009 0.00060 -0.00042 0.00018 2.69373 R18 2.07652 -0.00004 -0.00094 0.00049 -0.00045 2.07607 R19 2.07182 -0.00002 0.00066 -0.00037 0.00029 2.07211 R20 3.03490 0.00148 0.00716 0.00083 0.00799 3.04289 R21 1.83711 0.00016 -0.00149 -0.00061 -0.00211 1.83500 R22 1.83056 0.00006 0.00037 0.00046 0.00082 1.83138 R23 1.83274 0.00003 -0.00016 -0.00026 -0.00042 1.83232 R24 1.83027 0.00004 0.00041 -0.00012 0.00028 1.83055 R25 2.79396 -0.00077 0.00016 -0.00045 -0.00029 2.79367 R26 3.05494 0.00087 -0.00393 0.00041 -0.00353 3.05141 R27 3.04500 0.00084 0.00027 -0.00052 -0.00025 3.04475 R28 1.83672 -0.00062 -0.00167 0.00063 -0.00104 1.83568 R29 1.83713 -0.00069 0.00278 -0.00165 0.00114 1.83826 A1 1.84766 -0.00009 0.00356 -0.00142 0.00213 1.84979 A2 1.97556 -0.00003 -0.00585 -0.00072 -0.00651 1.96905 A3 1.92572 0.00001 0.00210 -0.00052 0.00162 1.92735 A4 1.85416 0.00011 0.00500 0.00129 0.00627 1.86043 A5 1.90698 -0.00001 -0.00220 0.00002 -0.00219 1.90479 A6 1.94855 -0.00000 -0.00224 0.00129 -0.00092 1.94763 A7 1.90169 0.00009 -0.00354 0.00102 -0.00247 1.89922 A8 1.95334 0.00002 -0.00365 -0.00026 -0.00394 1.94941 A9 1.87906 -0.00001 0.00301 0.00110 0.00407 1.88312 A10 1.88798 -0.00018 0.00605 -0.00181 0.00429 1.89227 A11 1.90337 0.00001 -0.00125 0.00127 0.00006 1.90343 A12 1.93774 0.00008 -0.00089 -0.00121 -0.00202 1.93572 A13 1.90256 0.00004 -0.00116 -0.00008 -0.00120 1.90136 A14 1.91862 -0.00008 0.00235 0.00179 0.00414 1.92276 A15 1.90595 0.00000 -0.00077 0.00006 -0.00071 1.90524 A16 1.90949 0.00002 -0.00135 -0.00035 -0.00172 1.90777 A17 1.88849 0.00002 0.00003 -0.00067 -0.00066 1.88783 A18 1.93817 -0.00000 0.00081 -0.00078 0.00003 1.93820 A19 1.95791 0.00000 0.00010 0.00116 0.00127 1.95918 A20 1.89582 0.00007 0.00142 0.00004 0.00145 1.89727 A21 1.83773 -0.00000 -0.00052 -0.00086 -0.00140 1.83634 A22 1.97223 -0.00005 0.00032 -0.00078 -0.00046 1.97177 A23 1.85754 0.00002 -0.00129 0.00008 -0.00121 1.85633 A24 1.93812 -0.00003 -0.00014 0.00037 0.00022 1.93835 A25 2.01756 0.00013 -0.00287 0.00114 -0.00173 2.01584 A26 1.89727 -0.00007 -0.00214 -0.00042 -0.00255 1.89472 A27 1.89146 -0.00000 0.00068 -0.00102 -0.00035 1.89111 A28 1.98721 -0.00002 0.00350 0.00084 0.00434 1.99155 A29 1.84971 -0.00006 0.00027 -0.00073 -0.00048 1.84924 A30 1.80553 0.00002 0.00101 -0.00006 0.00094 1.80648 A31 1.86677 0.00001 0.00096 -0.00077 0.00019 1.86696 A32 1.88079 0.00005 -0.00231 -0.00024 -0.00255 1.87823 A33 1.93901 0.00003 0.00067 0.00067 0.00134 1.94036 A34 1.95138 -0.00003 0.00036 0.00048 0.00084 1.95222 A35 1.95182 -0.00003 -0.00056 0.00011 -0.00045 1.95136 A36 1.87363 -0.00002 0.00080 -0.00024 0.00057 1.87420 A37 2.19385 0.00001 -0.00900 -0.00567 -0.01467 2.17918 A38 1.86738 -0.00053 0.00461 0.00258 0.00719 1.87457 A39 1.88601 -0.00001 -0.00133 -0.00099 -0.00231 1.88370 A40 1.87785 -0.00002 0.00103 -0.00154 -0.00052 1.87733 A41 2.01302 0.00003 -0.00397 0.00282 -0.00116 2.01186 A42 1.87841 -0.00000 -0.00071 -0.00110 -0.00182 1.87659 A43 2.01921 -0.00017 -0.00879 -0.00359 -0.01242 2.00679 A44 1.79193 0.00013 0.00317 0.00144 0.00459 1.79652 A45 1.78254 0.00040 0.00415 0.00354 0.00769 1.79023 A46 1.99832 -0.00012 0.00091 -0.00089 0.00011 1.99843 A47 1.99442 -0.00022 0.00534 0.00005 0.00548 1.99990 A48 1.85175 0.00008 -0.00481 0.00018 -0.00456 1.84718 A49 1.90512 -0.00036 -0.00145 -0.00033 -0.00178 1.90333 A50 1.91022 -0.00015 0.00513 -0.00349 0.00163 1.91185 D1 -2.98203 0.00003 -0.02110 0.00223 -0.01885 -3.00089 D2 -0.89490 -0.00013 -0.01806 0.00048 -0.01759 -0.91249 D3 1.23918 -0.00003 -0.01939 -0.00045 -0.01985 1.21933 D4 -0.95793 0.00009 -0.01597 0.00254 -0.01341 -0.97133 D5 1.12921 -0.00006 -0.01293 0.00079 -0.01214 1.11707 D6 -3.01990 0.00004 -0.01426 -0.00014 -0.01440 -3.03430 D7 1.23986 0.00008 -0.02162 0.00329 -0.01832 1.22154 D8 -2.95619 -0.00008 -0.01858 0.00154 -0.01705 -2.97324 D9 -0.82211 0.00002 -0.01991 0.00061 -0.01931 -0.84142 D10 -2.86526 -0.00010 -0.09551 -0.03288 -0.12837 -2.99362 D11 1.31294 -0.00008 -0.09309 -0.03198 -0.12508 1.18787 D12 -0.79152 -0.00013 -0.09212 -0.03427 -0.12641 -0.91793 D13 1.01573 -0.00005 0.01889 -0.00358 0.01533 1.03106 D14 3.03598 -0.00010 0.02316 -0.00488 0.01828 3.05426 D15 -1.16981 -0.00004 0.02232 -0.00335 0.01898 -1.15083 D16 0.92774 -0.00006 0.00614 -0.00007 0.00610 0.93384 D17 -1.16516 -0.00007 0.00710 -0.00067 0.00643 -1.15872 D18 2.98765 -0.00001 0.00508 -0.00089 0.00421 2.99186 D19 -1.19952 -0.00002 0.00904 0.00074 0.00976 -1.18975 D20 2.99077 -0.00003 0.00999 0.00014 0.01010 3.00087 D21 0.86040 0.00003 0.00797 -0.00008 0.00787 0.86827 D22 2.97434 -0.00002 0.00704 0.00254 0.00961 2.98395 D23 0.88144 -0.00002 0.00800 0.00194 0.00994 0.89139 D24 -1.24893 0.00003 0.00598 0.00172 0.00772 -1.24122 D25 0.70599 -0.00003 0.13864 -0.00161 0.13701 0.84300 D26 2.80116 -0.00003 0.13596 -0.00169 0.13433 2.93549 D27 -1.39421 -0.00008 0.13795 -0.00200 0.13590 -1.25831 D28 -0.96696 0.00001 0.00284 -0.00034 0.00249 -0.96447 D29 3.12344 0.00002 0.00129 -0.00018 0.00110 3.12455 D30 1.04625 0.00003 0.00105 -0.00017 0.00087 1.04712 D31 1.13157 -0.00005 0.00419 0.00159 0.00577 1.13734 D32 -1.06121 -0.00004 0.00264 0.00174 0.00439 -1.05683 D33 -3.13840 -0.00003 0.00240 0.00176 0.00415 -3.13425 D34 -3.03783 -0.00003 0.00438 0.00002 0.00439 -3.03345 D35 1.05257 -0.00002 0.00282 0.00017 0.00300 1.05557 D36 -1.02462 -0.00001 0.00258 0.00019 0.00277 -1.02185 D37 -1.41769 0.00007 0.05705 0.02687 0.08393 -1.33376 D38 2.77681 0.00005 0.05785 0.02609 0.08393 2.86075 D39 0.69342 0.00002 0.05820 0.02763 0.08583 0.77925 D40 -1.30136 -0.00002 -0.00206 -0.00344 -0.00550 -1.30685 D41 0.95838 -0.00000 -0.00150 -0.00170 -0.00320 0.95518 D42 2.90948 -0.00002 -0.00104 -0.00249 -0.00353 2.90594 D43 0.84903 0.00003 0.00014 -0.00308 -0.00294 0.84609 D44 3.10876 0.00005 0.00070 -0.00134 -0.00064 3.10812 D45 -1.22332 0.00003 0.00116 -0.00213 -0.00097 -1.22430 D46 2.98068 -0.00003 -0.00073 -0.00304 -0.00378 2.97691 D47 -1.04277 -0.00001 -0.00017 -0.00131 -0.00148 -1.04425 D48 0.90833 -0.00003 0.00029 -0.00210 -0.00181 0.90652 D49 -2.88704 -0.00001 0.04208 -0.00111 0.04097 -2.84607 D50 1.21175 -0.00003 0.04064 -0.00209 0.03855 1.25030 D51 -0.87407 0.00001 0.04219 -0.00192 0.04026 -0.83380 D52 -2.78245 -0.00002 0.00538 -0.00650 -0.00113 -2.78358 D53 -0.68174 -0.00002 0.00509 -0.00649 -0.00141 -0.68314 D54 1.36620 0.00000 0.00504 -0.00654 -0.00151 1.36469 D55 1.28555 -0.00001 0.00778 -0.00772 0.00007 1.28562 D56 -2.89693 -0.00002 0.00749 -0.00771 -0.00021 -2.89714 D57 -0.84899 0.00000 0.00745 -0.00776 -0.00031 -0.84930 D58 -0.68719 0.00001 0.00466 -0.00762 -0.00295 -0.69014 D59 1.41352 0.00000 0.00437 -0.00761 -0.00323 1.41029 D60 -2.82173 0.00003 0.00433 -0.00766 -0.00333 -2.82506 D61 -0.98050 -0.00003 -0.00891 0.00287 -0.00604 -0.98654 D62 1.29593 0.00007 -0.01181 0.00476 -0.00706 1.28888 D63 -2.98819 -0.00001 -0.00927 0.00424 -0.00503 -2.99322 D64 -3.03777 -0.00001 -0.06766 -0.00759 -0.07525 -3.11303 D65 1.19042 -0.00006 -0.06565 -0.00710 -0.07275 1.11768 D66 -0.91127 0.00001 -0.06654 -0.00720 -0.07374 -0.98501 D67 2.40482 0.00035 0.07649 0.04464 0.12113 2.52595 D68 0.21560 0.00052 0.07829 0.04691 0.12522 0.34082 D69 -1.70106 0.00026 0.08106 0.04516 0.12621 -1.57485 D70 2.46531 -0.00058 -0.08394 -0.00919 -0.09309 2.37223 D71 0.26254 -0.00039 -0.07562 -0.00517 -0.08087 0.18167 D72 -1.95381 -0.00007 -0.07979 -0.00475 -0.08450 -2.03831 D73 -2.43786 0.00020 0.02083 -0.01576 0.00507 -2.43279 D74 -0.24419 0.00014 0.01596 -0.01770 -0.00170 -0.24589 D75 1.97450 -0.00011 0.01744 -0.01869 -0.00130 1.97321 Item Value Threshold Converged? Maximum Force 0.001475 0.002500 YES RMS Force 0.000218 0.001667 YES Maximum Displacement 0.294265 0.010000 NO RMS Displacement 0.056863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534984 0.000000 3 C 2.501874 1.541638 0.000000 4 C 2.848537 2.497403 1.527118 0.000000 5 C 2.400776 2.937630 2.553264 1.548077 0.000000 6 C 3.107607 3.822678 3.260971 2.601456 1.527909 7 O 1.428657 2.367500 3.724005 4.097715 3.605655 8 O 2.442618 1.415584 2.399914 2.936058 3.551001 9 O 2.956115 2.434598 1.426362 2.409770 2.987782 10 O 4.168720 3.745718 2.396675 1.421224 2.476676 11 O 1.403288 2.448690 2.882824 2.425907 1.438919 12 O 3.877725 4.914452 4.586140 3.767476 2.374398 13 P 2.695093 3.932239 5.179137 5.372823 4.506099 14 O 3.878693 4.861828 6.252774 6.656783 5.921703 15 O 2.854345 4.313148 5.227921 5.356225 4.241188 16 O 3.402457 4.632844 5.737130 5.523433 4.516630 17 H 1.094549 2.174185 2.825925 3.325039 2.739906 18 H 2.147784 1.102909 2.168746 3.448916 3.894937 19 H 3.451703 2.166567 1.098157 2.140947 3.484920 20 H 3.148817 2.658236 2.101968 1.098169 2.135465 21 H 3.268589 3.840560 3.471011 2.160223 1.096107 22 H 3.959088 4.356673 3.416532 2.676574 2.134801 23 H 2.809819 3.554233 3.147578 3.020492 2.178797 24 H 2.510572 1.941427 3.234346 3.710684 4.022194 25 H 3.477578 2.721749 1.955695 3.232983 3.917440 26 H 4.720555 4.421210 3.218824 1.947234 2.725655 27 H 4.543700 5.579445 5.187124 4.501516 3.219690 28 H 3.704510 5.088107 6.032084 6.262058 5.163471 29 H 4.314240 5.490650 6.663374 6.473958 5.479682 6 7 8 9 10 6 C 0.000000 7 O 4.374536 0.000000 8 O 4.780110 2.723348 0.000000 9 O 2.977786 4.275712 3.648431 0.000000 10 O 2.973586 5.483411 4.199229 2.804826 0.000000 11 O 2.490176 2.270556 2.946919 3.478316 3.701125 12 O 1.425461 4.873029 5.752036 4.371907 4.136674 13 P 5.008798 1.610230 4.291239 5.530723 6.712388 14 O 6.392243 2.605560 5.122594 6.567171 8.017241 15 O 4.236567 2.522716 5.078319 5.196496 6.520217 16 O 5.228488 2.513628 4.663728 6.308185 6.839474 17 H 2.870007 2.065029 3.375980 2.717618 4.445683 18 H 4.531079 2.671330 2.081981 2.618059 4.550559 19 H 4.248238 4.510776 2.568853 2.089430 2.631253 20 H 3.493583 4.126570 2.520447 3.319319 2.085065 21 H 2.111065 4.260743 4.167107 4.015897 2.803967 22 H 1.098608 5.309883 5.290080 2.994764 2.482355 23 H 1.096514 4.071833 4.741347 2.515227 3.515986 24 H 5.239535 2.246646 0.971039 4.357873 5.049196 25 H 3.901826 4.639635 3.912480 0.969127 3.574944 26 H 3.323606 5.958531 4.675111 3.741947 0.969622 27 H 1.949792 5.541429 6.539763 4.726332 4.711864 28 H 5.016083 3.260464 5.887796 5.876839 7.395792 29 H 6.170845 3.275467 5.427015 7.243463 7.795638 11 12 13 14 15 11 O 0.000000 12 O 2.997615 0.000000 13 P 3.128529 5.087966 0.000000 14 O 4.540731 6.498408 1.478347 0.000000 15 O 3.166049 4.132237 1.614738 2.602473 0.000000 16 O 3.171252 5.035730 1.611210 2.600677 2.573571 17 H 2.073082 3.640702 2.913290 4.004862 2.518732 18 H 3.364707 5.649131 4.153743 4.808673 4.521792 19 H 3.847491 5.591222 6.052546 7.027715 6.243518 20 H 2.624373 4.464078 5.448539 6.690714 5.724284 21 H 2.002126 2.407161 4.987557 6.445251 4.782407 22 H 3.388718 2.098753 6.066917 7.435244 5.309187 23 H 2.702799 2.096534 4.691694 5.953652 3.783137 24 H 3.091705 6.052880 3.706043 4.385985 4.746987 25 H 4.247050 5.271732 5.930440 6.800005 5.659631 26 H 3.997144 4.235103 7.107077 8.466703 6.950146 27 H 3.844349 0.968686 5.649785 6.987771 4.479530 28 H 4.129230 4.845079 2.138944 2.588384 0.971400 29 H 4.140726 5.891933 2.142608 2.601520 3.165479 16 17 18 19 20 16 O 0.000000 17 H 3.895445 0.000000 18 H 5.154496 2.409982 0.000000 19 H 6.591681 3.842189 2.565250 0.000000 20 H 5.396552 3.900979 3.694100 2.390247 0.000000 21 H 4.639113 3.709061 4.866056 4.268160 2.385815 22 H 6.281560 3.731210 5.041470 4.231969 3.654989 23 H 5.242225 2.219991 4.026183 4.181374 3.978164 24 H 4.068403 3.485261 2.396165 3.507408 3.274173 25 H 6.870556 3.179466 2.518771 2.246481 4.021660 26 H 7.019362 5.092404 5.323917 3.419911 2.253191 27 H 5.724779 4.104348 6.202277 6.189019 5.298474 28 H 3.186320 3.237214 5.142147 7.033185 6.664894 29 H 0.972768 4.774353 5.939397 7.486484 6.293563 21 22 23 24 25 21 H 0.000000 22 H 2.554812 0.000000 23 H 3.025888 1.768927 0.000000 24 H 4.578658 5.892191 5.153673 0.000000 25 H 4.955662 3.901431 3.309010 4.598558 0.000000 26 H 2.657736 2.814859 4.083001 5.478380 4.537241 27 H 3.335651 2.363970 2.315798 6.850257 5.564941 28 H 5.718553 6.061883 4.458154 5.505351 6.249441 29 H 5.549802 7.230657 6.169094 4.732359 7.769476 26 27 28 29 26 H 0.000000 27 H 4.860818 0.000000 28 H 7.858914 5.049045 0.000000 29 H 7.951754 6.541401 3.552492 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 6 0 0.178118 -0.477176 0.300291 2 6 0 -0.688982 -1.743197 0.339060 3 6 0 -2.170257 -1.328433 0.441262 4 6 0 -2.490519 -0.351587 -0.688026 5 6 0 -1.542378 0.872162 -0.691127 6 6 0 -1.806861 1.911921 0.396741 7 8 0 1.506469 -0.918699 0.014633 8 8 0 -0.523417 -2.526740 -0.828213 9 8 0 -2.418596 -0.696800 1.695805 10 8 0 -3.862383 0.009790 -0.602729 11 8 0 -0.184136 0.399073 -0.734202 12 8 0 -1.205598 3.129570 -0.036564 13 15 0 2.817016 0.015685 0.061907 14 8 0 4.045454 -0.655456 0.537323 15 8 0 2.339881 1.261694 0.971403 16 8 0 2.901109 0.578406 -1.445498 17 1 0 0.167795 0.022917 1.273861 18 1 0 -0.412374 -2.315945 1.240091 19 1 0 -2.802952 -2.217080 0.314958 20 1 0 -2.284956 -0.904496 -1.614314 21 1 0 -1.660649 1.397975 -1.645581 22 1 0 -2.895689 2.009575 0.505625 23 1 0 -1.409075 1.582946 1.364152 24 1 0 0.430743 -2.620718 -0.982042 25 1 0 -2.460660 -1.387436 2.374376 26 1 0 -4.115950 0.398811 -1.453925 27 1 0 -1.346067 3.788129 0.659798 28 1 0 3.041092 1.476084 1.608551 29 1 0 3.828507 0.585116 -1.739038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783328 0.3209476 0.2678018 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.4574072095 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) = -1254.84133418 A.U. after 12 cycles Convg = 0.5137D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002730979 RMS 0.000479606 Step number 25 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.07D+00 RLast= 4.69D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00118 0.00253 0.00266 0.00427 0.00592 Eigenvalues --- 0.00974 0.01000 0.01231 0.01374 0.01582 Eigenvalues --- 0.02971 0.03104 0.03419 0.04426 0.04651 Eigenvalues --- 0.04943 0.05240 0.05425 0.05512 0.05689 Eigenvalues --- 0.05970 0.06022 0.06210 0.06543 0.06832 Eigenvalues --- 0.07019 0.07337 0.07532 0.09533 0.10083 Eigenvalues --- 0.11018 0.11877 0.13302 0.13749 0.14446 Eigenvalues --- 0.14756 0.15430 0.15841 0.15996 0.16040 Eigenvalues --- 0.16201 0.16413 0.17091 0.18259 0.18354 Eigenvalues --- 0.19156 0.19849 0.21943 0.22433 0.22748 Eigenvalues --- 0.24313 0.24747 0.26213 0.26843 0.27394 Eigenvalues --- 0.28058 0.29409 0.34166 0.34295 0.34427 Eigenvalues --- 0.34469 0.34511 0.34700 0.35372 0.37316 Eigenvalues --- 0.39838 0.41366 0.41507 0.41731 0.44679 Eigenvalues --- 0.50640 0.51136 0.51364 0.51430 0.53522 Eigenvalues --- 0.61624 0.73778 0.76983 0.81125 0.98905 Eigenvalues --- 1.033921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42209 0.57791 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02407565 RMS(Int)= 0.00160931 Iteration 2 RMS(Cart)= 0.00168692 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90070 0.00057 0.00168 -0.00112 0.00056 2.90126 R2 2.69977 0.00004 0.00106 0.00082 0.00188 2.70165 R3 2.65183 -0.00034 -0.00106 -0.00008 -0.00113 2.65070 R4 2.06840 0.00017 -0.00034 0.00039 0.00005 2.06845 R5 2.91327 -0.00115 -0.00146 0.00060 -0.00086 2.91242 R6 2.67507 -0.00273 -0.00250 -0.00096 -0.00345 2.67161 R7 2.08420 0.00060 0.00068 0.00089 0.00157 2.08577 R8 2.88583 0.00042 0.00030 -0.00021 0.00009 2.88592 R9 2.69543 -0.00058 0.00042 -0.00095 -0.00053 2.69490 R10 2.07522 -0.00010 -0.00049 0.00054 0.00005 2.07527 R11 2.92544 0.00029 -0.00088 0.00034 -0.00054 2.92490 R12 2.68572 0.00010 -0.00023 0.00004 -0.00020 2.68553 R13 2.07524 -0.00009 -0.00004 -0.00015 -0.00019 2.07505 R14 2.88733 0.00014 0.00028 -0.00058 -0.00030 2.88703 R15 2.71916 0.00018 0.00060 -0.00069 -0.00008 2.71908 R16 2.07134 -0.00003 0.00022 -0.00015 0.00007 2.07141 R17 2.69373 0.00007 -0.00011 -0.00010 -0.00021 2.69352 R18 2.07607 0.00004 0.00026 -0.00010 0.00016 2.07623 R19 2.07211 -0.00004 -0.00017 0.00026 0.00009 2.07220 R20 3.04289 -0.00004 -0.00462 0.00603 0.00141 3.04431 R21 1.83500 0.00065 0.00122 0.00053 0.00175 1.83675 R22 1.83138 0.00009 -0.00047 0.00070 0.00023 1.83161 R23 1.83232 0.00011 0.00024 -0.00017 0.00007 1.83239 R24 1.83055 0.00002 -0.00016 0.00013 -0.00003 1.83052 R25 2.79367 -0.00072 0.00017 -0.00021 -0.00005 2.79362 R26 3.05141 0.00212 0.00204 -0.00396 -0.00192 3.04949 R27 3.04475 0.00029 0.00014 -0.00181 -0.00166 3.04308 R28 1.83568 -0.00009 0.00060 -0.00002 0.00058 1.83626 R29 1.83826 -0.00128 -0.00066 0.00103 0.00038 1.83864 A1 1.84979 -0.00027 -0.00123 -0.00289 -0.00412 1.84567 A2 1.96905 -0.00003 0.00376 -0.00078 0.00298 1.97203 A3 1.92735 -0.00006 -0.00094 0.00212 0.00118 1.92853 A4 1.86043 0.00040 -0.00362 0.00347 -0.00016 1.86027 A5 1.90479 -0.00007 0.00127 -0.00186 -0.00059 1.90420 A6 1.94763 0.00003 0.00053 -0.00025 0.00028 1.94791 A7 1.89922 0.00049 0.00143 0.00201 0.00343 1.90265 A8 1.94941 0.00050 0.00228 0.00061 0.00289 1.95229 A9 1.88312 -0.00032 -0.00235 0.00037 -0.00198 1.88114 A10 1.89227 -0.00129 -0.00248 -0.00037 -0.00286 1.88941 A11 1.90343 0.00025 -0.00004 -0.00027 -0.00031 1.90312 A12 1.93572 0.00039 0.00117 -0.00227 -0.00111 1.93461 A13 1.90136 0.00010 0.00069 0.00141 0.00209 1.90345 A14 1.92276 -0.00043 -0.00239 0.00153 -0.00086 1.92190 A15 1.90524 0.00013 0.00041 -0.00024 0.00017 1.90542 A16 1.90777 0.00005 0.00099 -0.00161 -0.00062 1.90715 A17 1.88783 0.00016 0.00038 -0.00078 -0.00040 1.88743 A18 1.93820 0.00000 -0.00002 -0.00031 -0.00033 1.93787 A19 1.95918 -0.00017 -0.00074 0.00046 -0.00028 1.95890 A20 1.89727 0.00008 -0.00084 0.00004 -0.00080 1.89647 A21 1.83634 0.00011 0.00081 -0.00055 0.00026 1.83659 A22 1.97177 -0.00001 0.00027 -0.00078 -0.00051 1.97126 A23 1.85633 0.00007 0.00070 -0.00019 0.00051 1.85683 A24 1.93835 -0.00008 -0.00013 0.00107 0.00094 1.93929 A25 2.01584 0.00028 0.00100 -0.00152 -0.00052 2.01532 A26 1.89472 0.00005 0.00147 -0.00140 0.00007 1.89479 A27 1.89111 -0.00010 0.00020 0.00013 0.00033 1.89144 A28 1.99155 -0.00028 -0.00251 0.00144 -0.00107 1.99048 A29 1.84924 -0.00002 0.00027 0.00077 0.00105 1.85028 A30 1.80648 0.00003 -0.00054 0.00089 0.00035 1.80683 A31 1.86696 0.00022 -0.00011 0.00078 0.00067 1.86764 A32 1.87823 0.00011 0.00148 -0.00201 -0.00054 1.87769 A33 1.94036 -0.00010 -0.00078 0.00028 -0.00050 1.93986 A34 1.95222 -0.00014 -0.00049 0.00072 0.00024 1.95246 A35 1.95136 -0.00008 0.00026 0.00010 0.00036 1.95172 A36 1.87420 -0.00001 -0.00033 0.00005 -0.00027 1.87393 A37 2.17918 0.00049 0.00848 -0.00948 -0.00100 2.17818 A38 1.87457 -0.00252 -0.00416 -0.00258 -0.00673 1.86784 A39 1.88370 0.00013 0.00134 -0.00126 0.00008 1.88378 A40 1.87733 0.00004 0.00030 -0.00003 0.00027 1.87760 A41 2.01186 0.00004 0.00067 -0.00060 0.00008 2.01194 A42 1.87659 0.00015 0.00105 -0.00051 0.00054 1.87713 A43 2.00679 -0.00029 0.00718 -0.00991 -0.00273 2.00406 A44 1.79652 0.00016 -0.00265 0.00182 -0.00084 1.79568 A45 1.79023 0.00066 -0.00444 0.00468 0.00024 1.79047 A46 1.99843 -0.00006 -0.00006 0.00236 0.00229 2.00072 A47 1.99990 -0.00042 -0.00317 0.00502 0.00185 2.00174 A48 1.84718 0.00008 0.00264 -0.00383 -0.00119 1.84599 A49 1.90333 -0.00043 0.00103 0.00043 0.00146 1.90479 A50 1.91185 -0.00059 -0.00094 0.00112 0.00018 1.91203 D1 -3.00089 0.00015 0.01090 0.00092 0.01182 -2.98907 D2 -0.91249 -0.00083 0.01016 0.00214 0.01231 -0.90018 D3 1.21933 -0.00025 0.01147 -0.00006 0.01141 1.23075 D4 -0.97133 0.00045 0.00775 0.00293 0.01068 -0.96066 D5 1.11707 -0.00053 0.00702 0.00416 0.01117 1.12824 D6 -3.03430 0.00006 0.00832 0.00195 0.01027 -3.02403 D7 1.22154 0.00042 0.01059 0.00367 0.01426 1.23580 D8 -2.97324 -0.00056 0.00985 0.00490 0.01475 -2.95849 D9 -0.84142 0.00003 0.01116 0.00269 0.01386 -0.82756 D10 -2.99362 0.00032 0.07419 -0.09037 -0.01619 -3.00981 D11 1.18787 0.00029 0.07228 -0.08974 -0.01745 1.17041 D12 -0.91793 0.00006 0.07305 -0.09043 -0.01737 -0.93530 D13 1.03106 -0.00051 -0.00886 0.00343 -0.00543 1.02563 D14 3.05426 -0.00061 -0.01056 0.00165 -0.00891 3.04535 D15 -1.15083 -0.00043 -0.01097 0.00140 -0.00956 -1.16039 D16 0.93384 -0.00032 -0.00352 -0.00588 -0.00941 0.92443 D17 -1.15872 -0.00018 -0.00372 -0.00571 -0.00943 -1.16815 D18 2.99186 0.00000 -0.00243 -0.00615 -0.00859 2.98327 D19 -1.18975 -0.00044 -0.00564 -0.00761 -0.01325 -1.20300 D20 3.00087 -0.00030 -0.00584 -0.00743 -0.01327 2.98760 D21 0.86827 -0.00011 -0.00455 -0.00788 -0.01243 0.85584 D22 2.98395 -0.00028 -0.00555 -0.00446 -0.01001 2.97394 D23 0.89139 -0.00014 -0.00575 -0.00429 -0.01003 0.88135 D24 -1.24122 0.00005 -0.00446 -0.00473 -0.00919 -1.25041 D25 0.84300 -0.00074 -0.07918 -0.08121 -0.16039 0.68261 D26 2.93549 -0.00067 -0.07763 -0.07859 -0.15622 2.77927 D27 -1.25831 -0.00095 -0.07854 -0.08053 -0.15906 -1.41738 D28 -0.96447 0.00016 -0.00144 0.00442 0.00298 -0.96149 D29 3.12455 0.00023 -0.00064 0.00507 0.00444 3.12898 D30 1.04712 0.00022 -0.00050 0.00410 0.00359 1.05072 D31 1.13734 -0.00027 -0.00334 0.00617 0.00283 1.14018 D32 -1.05683 -0.00020 -0.00254 0.00683 0.00429 -1.05254 D33 -3.13425 -0.00021 -0.00240 0.00585 0.00345 -3.13080 D34 -3.03345 -0.00014 -0.00253 0.00436 0.00183 -3.03162 D35 1.05557 -0.00007 -0.00173 0.00502 0.00328 1.05885 D36 -1.02185 -0.00009 -0.00160 0.00404 0.00244 -1.01941 D37 -1.33376 -0.00006 -0.04850 0.06904 0.02054 -1.31322 D38 2.86075 0.00005 -0.04850 0.06738 0.01888 2.87962 D39 0.77925 -0.00018 -0.04960 0.06957 0.01997 0.79922 D40 -1.30685 0.00011 0.00318 0.00181 0.00499 -1.30186 D41 0.95518 0.00001 0.00185 0.00129 0.00314 0.95832 D42 2.90594 0.00002 0.00204 0.00171 0.00375 2.90969 D43 0.84609 0.00008 0.00170 0.00162 0.00332 0.84941 D44 3.10812 -0.00002 0.00037 0.00110 0.00147 3.10960 D45 -1.22430 -0.00001 0.00056 0.00152 0.00208 -1.22222 D46 2.97691 0.00003 0.00218 0.00235 0.00453 2.98144 D47 -1.04425 -0.00008 0.00086 0.00183 0.00268 -1.04156 D48 0.90652 -0.00006 0.00105 0.00224 0.00329 0.90981 D49 -2.84607 -0.00023 -0.02368 0.01915 -0.00453 -2.85060 D50 1.25030 -0.00006 -0.02228 0.01908 -0.00320 1.24711 D51 -0.83380 -0.00008 -0.02327 0.01911 -0.00416 -0.83797 D52 -2.78358 -0.00001 0.00065 -0.00450 -0.00385 -2.78742 D53 -0.68314 0.00001 0.00081 -0.00431 -0.00349 -0.68663 D54 1.36469 0.00001 0.00087 -0.00530 -0.00442 1.36027 D55 1.28562 -0.00008 -0.00004 -0.00244 -0.00248 1.28314 D56 -2.89714 -0.00007 0.00012 -0.00224 -0.00212 -2.89926 D57 -0.84930 -0.00006 0.00018 -0.00323 -0.00306 -0.85236 D58 -0.69014 0.00003 0.00171 -0.00471 -0.00300 -0.69314 D59 1.41029 0.00005 0.00187 -0.00451 -0.00264 1.40765 D60 -2.82506 0.00005 0.00193 -0.00550 -0.00358 -2.82864 D61 -0.98654 -0.00010 0.00349 -0.00555 -0.00206 -0.98860 D62 1.28888 0.00011 0.00408 -0.00766 -0.00359 1.28529 D63 -2.99322 -0.00002 0.00291 -0.00553 -0.00263 -2.99584 D64 -3.11303 0.00020 0.04349 -0.03649 0.00700 -3.10603 D65 1.11768 0.00001 0.04204 -0.03493 0.00711 1.12479 D66 -0.98501 0.00017 0.04262 -0.03557 0.00705 -0.97797 D67 2.52595 0.00035 -0.07000 0.09583 0.02582 2.55177 D68 0.34082 0.00048 -0.07236 0.09758 0.02521 0.36602 D69 -1.57485 0.00013 -0.07294 0.09960 0.02668 -1.54817 D70 2.37223 -0.00061 0.05379 -0.06940 -0.01560 2.35662 D71 0.18167 -0.00034 0.04674 -0.05969 -0.01296 0.16871 D72 -2.03831 0.00019 0.04883 -0.06488 -0.01604 -2.05435 D73 -2.43279 0.00018 -0.00293 0.00600 0.00308 -2.42971 D74 -0.24589 0.00005 0.00098 -0.00004 0.00093 -0.24495 D75 1.97321 -0.00026 0.00075 0.00354 0.00429 1.97750 Item Value Threshold Converged? Maximum Force 0.002731 0.002500 NO RMS Force 0.000480 0.001667 YES Maximum Displacement 0.165348 0.010000 NO RMS Displacement 0.023927 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535279 0.000000 3 C 2.504815 1.541184 0.000000 4 C 2.849317 2.498935 1.527165 0.000000 5 C 2.400295 2.937719 2.552826 1.547792 0.000000 6 C 3.104151 3.815973 3.256980 2.600652 1.527750 7 O 1.429652 2.364844 3.723240 4.094674 3.605637 8 O 2.443765 1.413756 2.395625 2.942198 3.560309 9 O 2.964290 2.433265 1.426079 2.409055 2.988220 10 O 4.169544 3.746065 2.395948 1.421119 2.475930 11 O 1.402688 2.450867 2.884051 2.425698 1.438874 12 O 3.871844 4.908134 4.582704 3.767857 2.374769 13 P 2.695930 3.931715 5.181415 5.366270 4.500915 14 O 3.883806 4.865339 6.261421 6.653001 5.919090 15 O 2.858322 4.316169 5.241929 5.366618 4.251910 16 O 3.388355 4.618185 5.714904 5.488554 4.484452 17 H 1.094577 2.175323 2.837541 3.333662 2.743893 18 H 2.147164 1.103740 2.168732 3.449895 3.892013 19 H 3.453425 2.166317 1.098184 2.140710 3.484265 20 H 3.148251 2.662290 2.102136 1.098068 2.135532 21 H 3.268419 3.843455 3.471248 2.160245 1.096145 22 H 3.957294 4.351199 3.413197 2.676335 2.134320 23 H 2.805377 3.541909 3.139847 3.017248 2.178335 24 H 2.447688 1.935927 3.210413 3.640201 3.926350 25 H 3.473781 2.710695 1.955584 3.234660 3.914818 26 H 4.720393 4.423374 3.218979 1.947350 2.723618 27 H 4.534133 5.568720 5.181928 4.502312 3.220020 28 H 3.706992 5.088710 6.046934 6.274098 5.176344 29 H 4.301889 5.476470 6.641105 6.436009 5.445707 6 7 8 9 10 6 C 0.000000 7 O 4.375785 0.000000 8 O 4.782158 2.715108 0.000000 9 O 2.973667 4.284373 3.643093 0.000000 10 O 2.973502 5.481095 4.203625 2.800746 0.000000 11 O 2.489143 2.270747 2.957560 3.482911 3.700598 12 O 1.425352 4.873363 5.757731 4.367611 4.138018 13 P 5.013135 1.610978 4.280629 5.549368 6.708020 14 O 6.403222 2.603916 5.105652 6.598091 8.017149 15 O 4.256835 2.521662 5.075636 5.225918 6.534902 16 O 5.207617 2.513764 4.647590 6.299966 6.803573 17 H 2.870427 2.065491 3.375798 2.737346 4.455548 18 H 4.517669 2.672567 2.080258 2.612414 4.549617 19 H 4.245354 4.506518 2.559326 2.088976 2.631591 20 H 3.493442 4.119306 2.531668 3.318763 2.085555 21 H 2.111752 4.260604 4.182697 4.015406 2.802504 22 H 1.098693 5.311235 5.292250 2.988994 2.482730 23 H 1.096561 4.074321 4.735322 2.509015 3.513721 24 H 5.153263 2.186088 0.971967 4.343586 4.987378 25 H 3.894245 4.635123 3.896846 0.969246 3.579877 26 H 3.322499 5.955002 4.684812 3.737847 0.969658 27 H 1.950051 5.538444 6.540760 4.719579 4.715623 28 H 5.041173 3.255707 5.879914 5.909745 7.413935 29 H 6.151291 3.275034 5.406212 7.238692 7.756191 11 12 13 14 15 11 O 0.000000 12 O 2.995658 0.000000 13 P 3.119357 5.087778 0.000000 14 O 4.532526 6.502771 1.478322 0.000000 15 O 3.168088 4.144985 1.613720 2.603494 0.000000 16 O 3.141128 5.015086 1.610330 2.601441 2.570899 17 H 2.072772 3.633348 2.919723 4.020402 2.525922 18 H 3.365245 5.635103 4.160805 4.824952 4.522746 19 H 3.847427 5.588936 6.050974 7.031617 6.254932 20 H 2.623312 4.465912 5.432742 6.673480 5.726403 21 H 2.002383 2.409926 4.976368 6.433642 4.788058 22 H 3.387976 2.098889 6.071642 7.447780 5.331357 23 H 2.702167 2.096724 4.705466 5.977153 3.812321 24 H 2.988034 5.952855 3.634548 4.342453 4.675809 25 H 4.243462 5.262160 5.937885 6.821177 5.674798 26 H 3.995393 4.235884 7.097270 8.458966 6.960263 27 H 3.840362 0.968669 5.649900 6.994401 4.491315 28 H 4.131437 4.863430 2.139249 2.590527 0.971707 29 H 4.109916 5.871688 2.142076 2.602979 3.164955 16 17 18 19 20 16 O 0.000000 17 H 3.885521 0.000000 18 H 5.151073 2.405265 0.000000 19 H 6.565379 3.853296 2.568878 0.000000 20 H 5.353743 3.906722 3.699885 2.389176 0.000000 21 H 4.599528 3.711230 4.866398 4.268122 2.387479 22 H 6.257831 3.735543 5.029429 4.230232 3.655613 23 H 5.233155 2.220371 4.005328 4.174568 3.974970 24 H 3.959496 3.440663 2.450927 3.506615 3.196043 25 H 6.854886 3.184364 2.500373 2.251999 4.022942 26 H 6.976955 5.099770 5.325179 3.421663 2.255416 27 H 5.707001 4.092239 6.181610 6.185682 5.300635 28 H 3.191159 3.243853 5.139749 7.045262 6.667266 29 H 0.972967 4.768718 5.939521 7.458744 6.244400 21 22 23 24 25 21 H 0.000000 22 H 2.554027 0.000000 23 H 3.026595 1.768855 0.000000 24 H 4.471164 5.813335 5.082118 0.000000 25 H 4.953795 3.897332 3.295524 4.602225 0.000000 26 H 2.654602 2.813841 4.080280 5.404940 4.541901 27 H 3.339346 2.367075 2.314077 6.753487 5.552210 28 H 5.726611 6.090107 4.492645 5.441644 6.267335 29 H 5.505034 7.207557 6.164330 4.628419 7.758091 26 27 28 29 26 H 0.000000 27 H 4.864972 0.000000 28 H 7.872416 5.067964 0.000000 29 H 7.903433 6.525771 3.561488 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 6 0 0.178300 -0.472730 0.312660 2 6 0 -0.688866 -1.739065 0.351372 3 6 0 -2.172389 -1.329437 0.432707 4 6 0 -2.482649 -0.352053 -0.698970 5 6 0 -1.537374 0.873523 -0.690075 6 6 0 -1.812399 1.907427 0.400532 7 8 0 1.506334 -0.920333 0.030023 8 8 0 -0.511621 -2.533908 -0.804272 9 8 0 -2.439631 -0.700452 1.684370 10 8 0 -3.855776 0.006831 -0.626141 11 8 0 -0.177790 0.403628 -0.723066 12 8 0 -1.206952 3.127543 -0.019445 13 15 0 2.817328 0.015508 0.057331 14 8 0 4.052664 -0.659806 0.508256 15 8 0 2.354413 1.256561 0.979061 16 8 0 2.873184 0.585232 -1.447813 17 1 0 0.168647 0.028298 1.285787 18 1 0 -0.420758 -2.303504 1.261190 19 1 0 -2.800413 -2.220062 0.297128 20 1 0 -2.266432 -0.903387 -1.623651 21 1 0 -1.648875 1.402753 -1.643499 22 1 0 -2.902394 2.004122 0.498954 23 1 0 -1.424631 1.572454 1.370004 24 1 0 0.434058 -2.505261 -1.026959 25 1 0 -2.470307 -1.390316 2.364506 26 1 0 -4.101249 0.400098 -1.477799 27 1 0 -1.348710 3.780539 0.681855 28 1 0 3.059963 1.461659 1.614945 29 1 0 3.794838 0.591629 -1.759548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7796707 0.3211479 0.2679415 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1487.1260663423 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) = -1254.84157062 A.U. after 11 cycles Convg = 0.4285D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002612796 RMS 0.000342766 Step number 26 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.89D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00146 0.00216 0.00253 0.00459 0.00587 Eigenvalues --- 0.00968 0.01000 0.01233 0.01375 0.01573 Eigenvalues --- 0.02931 0.03112 0.03413 0.04431 0.04653 Eigenvalues --- 0.04941 0.05236 0.05424 0.05508 0.05684 Eigenvalues --- 0.05971 0.06022 0.06214 0.06555 0.06843 Eigenvalues --- 0.07030 0.07321 0.07493 0.09534 0.10088 Eigenvalues --- 0.11020 0.11937 0.13355 0.13803 0.14414 Eigenvalues --- 0.14779 0.15479 0.15830 0.15998 0.16041 Eigenvalues --- 0.16209 0.16487 0.17118 0.18014 0.18380 Eigenvalues --- 0.19107 0.19834 0.21943 0.22445 0.22711 Eigenvalues --- 0.24226 0.24755 0.26249 0.26815 0.27295 Eigenvalues --- 0.28056 0.29454 0.34169 0.34294 0.34426 Eigenvalues --- 0.34469 0.34504 0.34700 0.35376 0.37309 Eigenvalues --- 0.39959 0.41366 0.41507 0.41740 0.44599 Eigenvalues --- 0.50499 0.51137 0.51364 0.51429 0.53056 Eigenvalues --- 0.61333 0.73457 0.77185 0.81273 0.99034 Eigenvalues --- 1.035261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02624 -0.02914 0.04175 -0.03886 Cosine: 1.000 > 0.710 Length: 0.993 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00735354 RMS(Int)= 0.00014471 Iteration 2 RMS(Cart)= 0.00014439 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90126 0.00058 -0.00001 0.00105 0.00104 2.90230 R2 2.70165 -0.00018 0.00004 -0.00035 -0.00030 2.70135 R3 2.65070 -0.00013 -0.00002 -0.00030 -0.00032 2.65037 R4 2.06845 0.00006 0.00000 0.00032 0.00032 2.06878 R5 2.91242 -0.00050 -0.00000 -0.00120 -0.00121 2.91121 R6 2.67161 -0.00087 -0.00006 -0.00046 -0.00053 2.67108 R7 2.08577 0.00023 0.00003 0.00020 0.00023 2.08599 R8 2.88592 0.00043 -0.00001 0.00020 0.00019 2.88612 R9 2.69490 -0.00016 -0.00002 0.00016 0.00014 2.69504 R10 2.07527 -0.00006 0.00001 -0.00009 -0.00009 2.07518 R11 2.92490 0.00010 -0.00000 0.00016 0.00016 2.92506 R12 2.68553 0.00007 -0.00001 0.00019 0.00019 2.68572 R13 2.07505 -0.00004 -0.00000 -0.00001 -0.00001 2.07504 R14 2.88703 0.00019 -0.00001 0.00011 0.00010 2.88713 R15 2.71908 0.00043 -0.00001 0.00050 0.00048 2.71956 R16 2.07141 -0.00005 0.00000 -0.00000 -0.00000 2.07141 R17 2.69352 0.00007 -0.00001 0.00010 0.00010 2.69362 R18 2.07623 -0.00002 0.00000 -0.00005 -0.00005 2.07618 R19 2.07220 -0.00011 0.00001 -0.00008 -0.00007 2.07213 R20 3.04431 0.00038 0.00006 0.00320 0.00327 3.04757 R21 1.83675 0.00039 0.00003 0.00031 0.00034 1.83709 R22 1.83161 0.00003 0.00001 -0.00010 -0.00009 1.83152 R23 1.83239 0.00011 -0.00000 0.00011 0.00011 1.83250 R24 1.83052 0.00002 0.00000 0.00000 0.00000 1.83052 R25 2.79362 -0.00107 0.00001 -0.00051 -0.00050 2.79312 R26 3.04949 0.00261 -0.00010 0.00110 0.00100 3.05049 R27 3.04308 0.00082 -0.00007 0.00042 0.00035 3.04343 R28 1.83626 -0.00038 0.00001 -0.00024 -0.00022 1.83604 R29 1.83864 -0.00142 0.00003 -0.00079 -0.00077 1.83788 A1 1.84567 0.00021 -0.00008 0.00092 0.00084 1.84650 A2 1.97203 -0.00003 0.00003 0.00079 0.00082 1.97285 A3 1.92853 -0.00013 0.00004 -0.00064 -0.00060 1.92794 A4 1.86027 0.00003 0.00002 0.00062 0.00064 1.86091 A5 1.90420 -0.00014 -0.00003 -0.00094 -0.00097 1.90323 A6 1.94791 0.00007 -0.00000 -0.00067 -0.00067 1.94724 A7 1.90265 0.00018 0.00008 0.00006 0.00014 1.90279 A8 1.95229 0.00004 0.00007 -0.00012 -0.00005 1.95224 A9 1.88114 -0.00007 -0.00003 -0.00024 -0.00027 1.88087 A10 1.88941 -0.00035 -0.00004 -0.00081 -0.00086 1.88855 A11 1.90312 0.00002 -0.00001 0.00007 0.00007 1.90318 A12 1.93461 0.00019 -0.00006 0.00104 0.00098 1.93559 A13 1.90345 0.00002 0.00005 -0.00048 -0.00043 1.90303 A14 1.92190 -0.00011 -0.00000 -0.00064 -0.00064 1.92126 A15 1.90542 -0.00002 0.00000 -0.00004 -0.00004 1.90538 A16 1.90715 0.00007 -0.00003 0.00071 0.00068 1.90783 A17 1.88743 0.00007 -0.00002 0.00042 0.00040 1.88783 A18 1.93787 -0.00003 -0.00000 0.00004 0.00004 1.93791 A19 1.95890 0.00002 -0.00001 0.00033 0.00032 1.95922 A20 1.89647 0.00017 -0.00003 0.00026 0.00024 1.89671 A21 1.83659 -0.00003 0.00000 0.00014 0.00014 1.83674 A22 1.97126 -0.00012 -0.00001 0.00013 0.00011 1.97137 A23 1.85683 0.00006 0.00001 -0.00014 -0.00013 1.85671 A24 1.93929 -0.00010 0.00004 -0.00076 -0.00072 1.93857 A25 2.01532 0.00035 -0.00004 0.00081 0.00077 2.01609 A26 1.89479 -0.00007 -0.00000 0.00051 0.00051 1.89529 A27 1.89144 -0.00001 0.00000 0.00043 0.00043 1.89188 A28 1.99048 -0.00019 -0.00000 -0.00091 -0.00092 1.98957 A29 1.85028 -0.00013 0.00003 -0.00025 -0.00022 1.85006 A30 1.80683 0.00002 0.00002 -0.00072 -0.00070 1.80613 A31 1.86764 0.00006 0.00002 0.00002 0.00004 1.86767 A32 1.87769 0.00016 -0.00003 0.00040 0.00037 1.87806 A33 1.93986 -0.00001 -0.00001 0.00007 0.00006 1.93992 A34 1.95246 -0.00010 0.00001 -0.00015 -0.00013 1.95233 A35 1.95172 -0.00005 0.00001 -0.00013 -0.00012 1.95160 A36 1.87393 -0.00005 -0.00000 -0.00019 -0.00019 1.87374 A37 2.17818 0.00045 -0.00010 -0.00112 -0.00123 2.17695 A38 1.86784 -0.00090 -0.00011 -0.00185 -0.00196 1.86587 A39 1.88378 0.00003 -0.00001 0.00010 0.00009 1.88387 A40 1.87760 0.00005 0.00001 0.00023 0.00023 1.87784 A41 2.01194 0.00010 -0.00001 0.00039 0.00038 2.01232 A42 1.87713 0.00006 0.00001 0.00023 0.00023 1.87737 A43 2.00406 -0.00020 -0.00013 -0.00305 -0.00318 2.00087 A44 1.79568 0.00015 -0.00001 0.00255 0.00254 1.79823 A45 1.79047 0.00080 0.00001 0.00376 0.00378 1.79424 A46 2.00072 -0.00018 0.00008 0.00062 0.00071 2.00143 A47 2.00174 -0.00054 0.00010 0.00011 0.00022 2.00196 A48 1.84599 0.00015 -0.00008 -0.00358 -0.00366 1.84233 A49 1.90479 -0.00048 0.00007 -0.00357 -0.00350 1.90129 A50 1.91203 -0.00053 0.00005 -0.00308 -0.00303 1.90900 D1 -2.98907 0.00001 0.00020 -0.00144 -0.00124 -2.99031 D2 -0.90018 -0.00029 0.00024 -0.00249 -0.00225 -0.90243 D3 1.23075 -0.00007 0.00018 -0.00142 -0.00124 1.22950 D4 -0.96066 0.00016 0.00020 0.00028 0.00048 -0.96018 D5 1.12824 -0.00014 0.00024 -0.00077 -0.00053 1.12770 D6 -3.02403 0.00008 0.00018 0.00029 0.00048 -3.02355 D7 1.23580 0.00013 0.00026 -0.00052 -0.00026 1.23554 D8 -2.95849 -0.00017 0.00030 -0.00157 -0.00127 -2.95976 D9 -0.82756 0.00004 0.00024 -0.00050 -0.00026 -0.82783 D10 -3.00981 0.00024 -0.00095 0.00525 0.00430 -3.00551 D11 1.17041 0.00016 -0.00096 0.00356 0.00260 1.17302 D12 -0.93530 0.00013 -0.00095 0.00452 0.00357 -0.93173 D13 1.02563 -0.00027 -0.00004 -0.00258 -0.00263 1.02300 D14 3.04535 -0.00001 -0.00011 -0.00067 -0.00078 3.04457 D15 -1.16039 -0.00013 -0.00013 -0.00181 -0.00193 -1.16233 D16 0.92443 -0.00010 -0.00021 0.00082 0.00061 0.92504 D17 -1.16815 -0.00013 -0.00021 0.00064 0.00043 -1.16772 D18 2.98327 -0.00002 -0.00020 0.00102 0.00082 2.98409 D19 -1.20300 -0.00004 -0.00032 0.00143 0.00111 -1.20189 D20 2.98760 -0.00007 -0.00031 0.00125 0.00094 2.98854 D21 0.85584 0.00005 -0.00031 0.00163 0.00132 0.85717 D22 2.97394 -0.00007 -0.00021 0.00061 0.00040 2.97434 D23 0.88135 -0.00010 -0.00020 0.00043 0.00023 0.88158 D24 -1.25041 0.00001 -0.00020 0.00081 0.00061 -1.24979 D25 0.68261 0.00003 -0.00391 0.00295 -0.00096 0.68165 D26 2.77927 0.00004 -0.00379 0.00241 -0.00138 2.77788 D27 -1.41738 -0.00003 -0.00387 0.00261 -0.00126 -1.41863 D28 -0.96149 -0.00004 0.00010 -0.00100 -0.00089 -0.96239 D29 3.12898 -0.00002 0.00015 -0.00160 -0.00145 3.12753 D30 1.05072 0.00003 0.00012 -0.00092 -0.00080 1.04991 D31 1.14018 -0.00012 0.00011 -0.00164 -0.00153 1.13865 D32 -1.05254 -0.00010 0.00016 -0.00224 -0.00208 -1.05462 D33 -3.13080 -0.00006 0.00013 -0.00156 -0.00144 -3.13224 D34 -3.03162 -0.00007 0.00008 -0.00092 -0.00083 -3.03245 D35 1.05885 -0.00005 0.00013 -0.00152 -0.00139 1.05747 D36 -1.01941 -0.00000 0.00010 -0.00084 -0.00074 -1.02015 D37 -1.31322 -0.00006 0.00086 -0.01098 -0.01012 -1.32334 D38 2.87962 -0.00006 0.00082 -0.01044 -0.00962 2.87000 D39 0.79922 -0.00017 0.00086 -0.01143 -0.01057 0.78865 D40 -1.30186 -0.00003 0.00011 -0.00054 -0.00044 -1.30230 D41 0.95832 -0.00006 0.00006 -0.00068 -0.00062 0.95770 D42 2.90969 -0.00007 0.00009 -0.00105 -0.00096 2.90873 D43 0.84941 0.00011 0.00005 0.00016 0.00022 0.84963 D44 3.10960 0.00008 0.00001 0.00003 0.00004 3.10963 D45 -1.22222 0.00007 0.00004 -0.00035 -0.00031 -1.22253 D46 2.98144 -0.00004 0.00010 -0.00080 -0.00070 2.98073 D47 -1.04156 -0.00008 0.00006 -0.00094 -0.00088 -1.04244 D48 0.90981 -0.00009 0.00008 -0.00131 -0.00122 0.90858 D49 -2.85060 -0.00009 0.00005 -0.00565 -0.00560 -2.85619 D50 1.24711 -0.00015 0.00009 -0.00637 -0.00628 1.24083 D51 -0.83797 -0.00008 0.00006 -0.00575 -0.00568 -0.84365 D52 -2.78742 -0.00004 -0.00009 -0.00013 -0.00023 -2.78765 D53 -0.68663 -0.00004 -0.00008 -0.00008 -0.00016 -0.68680 D54 1.36027 -0.00001 -0.00011 -0.00002 -0.00014 1.36013 D55 1.28314 -0.00009 -0.00005 -0.00076 -0.00081 1.28233 D56 -2.89926 -0.00009 -0.00004 -0.00070 -0.00074 -2.90000 D57 -0.85236 -0.00006 -0.00007 -0.00065 -0.00072 -0.85307 D58 -0.69314 0.00006 -0.00009 0.00072 0.00063 -0.69251 D59 1.40765 0.00006 -0.00008 0.00077 0.00069 1.40834 D60 -2.82864 0.00009 -0.00011 0.00083 0.00072 -2.82792 D61 -0.98860 0.00004 -0.00010 0.00268 0.00258 -0.98602 D62 1.28529 0.00030 -0.00016 0.00348 0.00332 1.28861 D63 -2.99584 0.00007 -0.00012 0.00232 0.00221 -2.99364 D64 -3.10603 0.00016 -0.00014 0.00220 0.00206 -3.10396 D65 1.12479 -0.00001 -0.00012 0.00178 0.00167 1.12646 D66 -0.97797 0.00016 -0.00013 0.00222 0.00209 -0.97588 D67 2.55177 0.00020 0.00110 -0.00068 0.00042 2.55218 D68 0.36602 0.00045 0.00108 -0.00147 -0.00039 0.36564 D69 -1.54817 -0.00002 0.00116 0.00035 0.00151 -1.54667 D70 2.35662 -0.00065 -0.00089 -0.04232 -0.04321 2.31341 D71 0.16871 -0.00040 -0.00078 -0.04071 -0.04149 0.12722 D72 -2.05435 0.00032 -0.00091 -0.03847 -0.03937 -2.09373 D73 -2.42971 0.00014 0.00023 0.03124 0.03147 -2.39824 D74 -0.24495 0.00014 0.00014 0.03019 0.03033 -0.21462 D75 1.97750 -0.00036 0.00026 0.02825 0.02851 2.00601 Item Value Threshold Converged? Maximum Force 0.002613 0.002500 NO RMS Force 0.000343 0.001667 YES Maximum Displacement 0.054063 0.010000 NO RMS Displacement 0.007343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535830 0.000000 3 C 2.504864 1.540545 0.000000 4 C 2.849077 2.498116 1.527267 0.000000 5 C 2.400654 2.937924 2.553256 1.547877 0.000000 6 C 3.105555 3.817462 3.258483 2.601400 1.527803 7 O 1.429491 2.365914 3.723544 4.094818 3.606140 8 O 2.443962 1.413477 2.394135 2.939571 3.558964 9 O 2.963332 2.432247 1.426155 2.409780 2.988558 10 O 4.169850 3.745504 2.396317 1.421220 2.476176 11 O 1.402516 2.451859 2.884907 2.426413 1.439131 12 O 3.872966 4.909362 4.583978 3.768463 2.374885 13 P 2.696484 3.933777 5.182391 5.368210 4.502872 14 O 3.882158 4.863778 6.259142 6.652222 5.919580 15 O 2.862282 4.319840 5.244409 5.371125 4.257513 16 O 3.392360 4.626801 5.722383 5.496539 4.489290 17 H 1.094749 2.175507 2.837212 3.333595 2.744657 18 H 2.147532 1.103861 2.168310 3.449436 3.892437 19 H 3.453564 2.165693 1.098139 2.141063 3.484802 20 H 3.147714 2.661241 2.102330 1.098062 2.135503 21 H 3.268083 3.843106 3.471718 2.160642 1.096144 22 H 3.958827 4.352899 3.415307 2.677754 2.134624 23 H 2.807432 3.544291 3.141681 3.018040 2.178397 24 H 2.445685 1.934477 3.208205 3.636543 3.923236 25 H 3.479208 2.714547 1.955678 3.234187 3.916765 26 H 4.719531 4.423252 3.220104 1.947638 2.721192 27 H 4.534691 5.569832 5.183440 4.503372 3.220192 28 H 3.693346 5.069291 6.027835 6.266126 5.176748 29 H 4.299633 5.473406 6.640167 6.438338 5.450561 6 7 8 9 10 6 C 0.000000 7 O 4.376689 0.000000 8 O 4.781968 2.717486 0.000000 9 O 2.975473 4.283086 3.641689 0.000000 10 O 2.974782 5.481537 4.200678 2.803074 0.000000 11 O 2.488661 2.271022 2.958287 3.482362 3.701350 12 O 1.425403 4.873843 5.757202 4.369265 4.139331 13 P 5.013271 1.612707 4.285879 5.546960 6.709941 14 O 6.403266 2.602532 5.107007 6.593119 8.016579 15 O 4.259983 2.525984 5.081741 5.224382 6.539343 16 O 5.207017 2.519059 4.661566 6.302235 6.810887 17 H 2.872562 2.064788 3.375875 2.735678 4.456304 18 H 4.519673 2.672992 2.080795 2.611362 4.549585 19 H 4.246672 4.507153 2.558127 2.089035 2.631673 20 H 3.493844 4.119423 2.528470 3.319377 2.085135 21 H 2.111628 4.260321 4.180431 4.016234 2.803254 22 H 1.098667 5.312351 5.292101 2.992071 2.484893 23 H 1.096522 4.075671 4.736389 2.510571 3.515000 24 H 5.151301 2.186840 0.972146 4.341066 4.983690 25 H 3.897777 4.640889 3.898955 0.969198 3.577653 26 H 3.319233 5.954678 4.683266 3.739349 0.969717 27 H 1.950256 5.537968 6.540241 4.721563 4.718020 28 H 5.039507 3.244163 5.867332 5.883495 7.406322 29 H 6.156394 3.268944 5.403530 7.236505 7.759770 11 12 13 14 15 11 O 0.000000 12 O 2.994616 0.000000 13 P 3.121278 5.087611 0.000000 14 O 4.532803 6.503707 1.478057 0.000000 15 O 3.173725 4.149063 1.614250 2.604319 0.000000 16 O 3.146319 5.010751 1.610515 2.601561 2.567902 17 H 2.072292 3.635651 2.917420 4.017185 2.526343 18 H 3.365876 5.636879 4.161107 4.821415 4.524024 19 H 3.848767 5.590108 6.052621 7.029402 6.257510 20 H 2.624372 4.465959 5.435895 6.673369 5.732163 21 H 2.002066 2.409586 4.978487 6.434496 4.794563 22 H 3.387995 2.098822 6.071935 7.447636 5.333973 23 H 2.701689 2.096654 4.704517 5.976400 3.813024 24 H 2.986359 5.950318 3.639183 4.343703 4.680943 25 H 4.247251 5.266304 5.942609 6.823518 5.679825 26 H 3.994469 4.232178 7.098287 8.457945 6.963201 27 H 3.838682 0.968672 5.647364 6.993464 4.491893 28 H 4.132024 4.874347 2.137219 2.585486 0.971589 29 H 4.112633 5.879004 2.139867 2.597050 3.172045 16 17 18 19 20 16 O 0.000000 17 H 3.884694 0.000000 18 H 5.157561 2.405204 0.000000 19 H 6.575034 3.852818 2.568132 0.000000 20 H 5.364806 3.906426 3.699118 2.390015 0.000000 21 H 4.604319 3.711683 4.866308 4.268848 2.387384 22 H 6.258354 3.737581 5.031742 4.232163 3.656648 23 H 5.231007 2.223032 4.008315 4.176147 3.975658 24 H 3.972727 3.439018 2.450690 3.505283 3.191922 25 H 6.863564 3.190074 2.505668 2.248977 4.022636 26 H 6.983357 5.098767 5.325591 3.424238 2.256863 27 H 5.699140 4.093809 6.183274 6.187189 5.301111 28 H 3.201969 3.221974 5.111424 7.024487 6.662585 29 H 0.972562 4.766641 5.933754 7.457446 6.246487 21 22 23 24 25 21 H 0.000000 22 H 2.554462 0.000000 23 H 3.026423 1.768679 0.000000 24 H 4.466910 5.811589 5.081516 0.000000 25 H 4.955408 3.899577 3.300738 4.604764 0.000000 26 H 2.652443 2.810858 4.077605 5.402092 4.539752 27 H 3.339435 2.367779 2.313484 6.750817 5.556652 28 H 5.734985 6.086070 4.481866 5.430656 6.243350 29 H 5.511495 7.212903 6.167482 4.622905 7.760886 26 27 28 29 26 H 0.000000 27 H 4.862216 0.000000 28 H 7.867592 5.075336 0.000000 29 H 7.907008 6.531503 3.588212 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 6 0 0.178278 -0.474061 0.309135 2 6 0 -0.690424 -1.739988 0.348661 3 6 0 -2.172779 -1.329271 0.433605 4 6 0 -2.484279 -0.351250 -0.697319 5 6 0 -1.538614 0.874141 -0.689751 6 6 0 -1.811078 1.908908 0.400755 7 8 0 1.505764 -0.921763 0.024904 8 8 0 -0.517528 -2.533133 -0.808467 9 8 0 -2.435695 -0.700724 1.686490 10 8 0 -3.857366 0.007889 -0.623043 11 8 0 -0.178714 0.404480 -0.724196 12 8 0 -1.205156 3.128320 -0.020751 13 15 0 2.818010 0.015145 0.057110 14 8 0 4.050708 -0.666029 0.505562 15 8 0 2.357789 1.254401 0.983526 16 8 0 2.878233 0.596674 -1.443541 17 1 0 0.170684 0.025875 1.283035 18 1 0 -0.420661 -2.305363 1.257555 19 1 0 -2.801829 -2.219334 0.299465 20 1 0 -2.269811 -0.902232 -1.622609 21 1 0 -1.650477 1.403328 -1.643155 22 1 0 -2.900759 2.006866 0.501097 23 1 0 -1.422114 1.574210 1.369798 24 1 0 0.427857 -2.503275 -1.033020 25 1 0 -2.474362 -1.391842 2.364876 26 1 0 -4.102468 0.406301 -1.472481 27 1 0 -1.343540 3.781419 0.681130 28 1 0 3.048979 1.428136 1.643872 29 1 0 3.797446 0.576940 -1.760614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7791177 0.3210105 0.2678058 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.8135879795 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) = -1254.84161640 A.U. after 10 cycles Convg = 0.5370D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002198565 RMS 0.000253455 Step number 27 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 9.22D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00134 0.00222 0.00253 0.00461 0.00613 Eigenvalues --- 0.00904 0.01000 0.01224 0.01371 0.01509 Eigenvalues --- 0.02651 0.03136 0.03412 0.04380 0.04651 Eigenvalues --- 0.04925 0.05227 0.05409 0.05505 0.05691 Eigenvalues --- 0.05960 0.06010 0.06211 0.06535 0.06848 Eigenvalues --- 0.07058 0.07322 0.07482 0.09533 0.10124 Eigenvalues --- 0.11021 0.11683 0.12036 0.13731 0.14492 Eigenvalues --- 0.14771 0.15451 0.15785 0.15990 0.16040 Eigenvalues --- 0.16130 0.16402 0.16676 0.17980 0.18367 Eigenvalues --- 0.19004 0.19864 0.21947 0.22356 0.22664 Eigenvalues --- 0.24038 0.24792 0.26156 0.26618 0.27338 Eigenvalues --- 0.28091 0.29242 0.34170 0.34296 0.34426 Eigenvalues --- 0.34452 0.34504 0.34706 0.35362 0.37140 Eigenvalues --- 0.39833 0.41371 0.41515 0.41733 0.44555 Eigenvalues --- 0.49002 0.51133 0.51361 0.51411 0.51856 Eigenvalues --- 0.59598 0.70770 0.76395 0.78377 0.98220 Eigenvalues --- 1.006361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.08865 -0.99224 -0.01504 -0.08137 Cosine: 0.998 > 0.500 Length: 0.962 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01870301 RMS(Int)= 0.00025191 Iteration 2 RMS(Cart)= 0.00031613 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90230 0.00026 0.00095 0.00065 0.00161 2.90390 R2 2.70135 -0.00021 -0.00030 -0.00018 -0.00048 2.70086 R3 2.65037 -0.00005 -0.00031 -0.00020 -0.00051 2.64986 R4 2.06878 -0.00001 0.00041 -0.00002 0.00038 2.06916 R5 2.91121 -0.00017 -0.00119 -0.00022 -0.00141 2.90980 R6 2.67108 -0.00050 -0.00055 -0.00068 -0.00124 2.66985 R7 2.08599 0.00013 0.00030 0.00039 0.00069 2.08669 R8 2.88612 0.00030 0.00018 0.00031 0.00049 2.88660 R9 2.69504 -0.00011 0.00005 -0.00040 -0.00035 2.69469 R10 2.07518 -0.00005 -0.00002 -0.00000 -0.00002 2.07516 R11 2.92506 -0.00005 0.00025 -0.00090 -0.00066 2.92441 R12 2.68572 -0.00001 0.00022 -0.00009 0.00013 2.68584 R13 2.07504 -0.00004 -0.00002 -0.00007 -0.00009 2.07495 R14 2.88713 0.00012 0.00004 -0.00000 0.00004 2.88717 R15 2.71956 0.00038 0.00043 0.00087 0.00131 2.72087 R16 2.07141 -0.00004 -0.00003 -0.00009 -0.00012 2.07129 R17 2.69362 -0.00001 0.00010 -0.00019 -0.00008 2.69354 R18 2.07618 0.00002 -0.00007 0.00014 0.00007 2.07625 R19 2.07213 -0.00007 -0.00005 -0.00012 -0.00017 2.07195 R20 3.04757 -0.00034 0.00434 -0.00018 0.00416 3.05174 R21 1.83709 0.00028 0.00037 0.00040 0.00076 1.83785 R22 1.83152 0.00003 -0.00001 0.00010 0.00009 1.83161 R23 1.83250 0.00006 0.00009 0.00005 0.00014 1.83264 R24 1.83052 0.00001 0.00002 -0.00002 0.00001 1.83053 R25 2.79312 -0.00073 -0.00057 -0.00069 -0.00127 2.79186 R26 3.05049 0.00220 0.00062 0.00306 0.00368 3.05418 R27 3.04343 0.00047 0.00020 0.00086 0.00106 3.04449 R28 1.83604 -0.00017 -0.00027 -0.00000 -0.00028 1.83576 R29 1.83788 -0.00100 -0.00070 -0.00092 -0.00163 1.83625 A1 1.84650 0.00001 0.00069 -0.00174 -0.00106 1.84545 A2 1.97285 0.00002 0.00065 0.00147 0.00212 1.97497 A3 1.92794 -0.00011 -0.00040 -0.00062 -0.00102 1.92692 A4 1.86091 0.00001 0.00119 -0.00029 0.00090 1.86182 A5 1.90323 0.00002 -0.00129 0.00024 -0.00106 1.90218 A6 1.94724 0.00006 -0.00078 0.00078 0.00000 1.94724 A7 1.90279 0.00005 0.00028 0.00027 0.00054 1.90333 A8 1.95224 0.00002 -0.00010 0.00000 -0.00009 1.95215 A9 1.88087 -0.00004 -0.00015 -0.00084 -0.00099 1.87988 A10 1.88855 -0.00017 -0.00086 -0.00058 -0.00144 1.88711 A11 1.90318 0.00005 0.00005 0.00021 0.00026 1.90344 A12 1.93559 0.00009 0.00079 0.00096 0.00175 1.93734 A13 1.90303 0.00004 -0.00036 0.00022 -0.00014 1.90288 A14 1.92126 -0.00003 -0.00045 0.00038 -0.00007 1.92119 A15 1.90538 -0.00001 -0.00009 0.00026 0.00018 1.90556 A16 1.90783 -0.00001 0.00054 -0.00055 -0.00001 1.90782 A17 1.88783 0.00003 0.00034 -0.00001 0.00033 1.88816 A18 1.93791 -0.00002 0.00002 -0.00030 -0.00028 1.93763 A19 1.95922 0.00001 0.00043 0.00026 0.00068 1.95990 A20 1.89671 0.00012 0.00030 0.00054 0.00084 1.89755 A21 1.83674 -0.00002 0.00007 -0.00026 -0.00019 1.83655 A22 1.97137 -0.00011 0.00004 -0.00049 -0.00045 1.97092 A23 1.85671 0.00005 -0.00019 0.00010 -0.00009 1.85662 A24 1.93857 -0.00005 -0.00068 -0.00015 -0.00083 1.93774 A25 2.01609 0.00022 0.00065 0.00093 0.00158 2.01767 A26 1.89529 -0.00004 0.00035 0.00004 0.00039 1.89569 A27 1.89188 -0.00003 0.00048 -0.00020 0.00027 1.89215 A28 1.98957 -0.00013 -0.00075 -0.00064 -0.00139 1.98818 A29 1.85006 -0.00007 -0.00018 0.00006 -0.00012 1.84994 A30 1.80613 0.00003 -0.00065 -0.00033 -0.00097 1.80516 A31 1.86767 -0.00000 0.00012 -0.00034 -0.00022 1.86745 A32 1.87806 0.00015 0.00014 0.00098 0.00113 1.87919 A33 1.93992 -0.00004 0.00013 -0.00051 -0.00038 1.93954 A34 1.95233 -0.00007 -0.00005 -0.00020 -0.00025 1.95208 A35 1.95160 -0.00000 -0.00014 0.00015 0.00001 1.95161 A36 1.87374 -0.00003 -0.00019 -0.00006 -0.00025 1.87348 A37 2.17695 0.00039 -0.00263 0.00023 -0.00240 2.17455 A38 1.86587 -0.00045 -0.00220 -0.00097 -0.00318 1.86270 A39 1.88387 0.00003 -0.00008 -0.00032 -0.00041 1.88346 A40 1.87784 -0.00002 0.00024 -0.00040 -0.00016 1.87768 A41 2.01232 0.00004 0.00032 0.00086 0.00118 2.01350 A42 1.87737 0.00003 0.00016 -0.00007 0.00009 1.87746 A43 2.00087 -0.00013 -0.00474 -0.00139 -0.00613 1.99474 A44 1.79823 0.00021 0.00306 0.00079 0.00386 1.80209 A45 1.79424 0.00056 0.00476 0.00332 0.00809 1.80233 A46 2.00143 -0.00018 0.00100 -0.00103 -0.00003 2.00140 A47 2.00196 -0.00037 0.00086 -0.00145 -0.00058 2.00138 A48 1.84233 0.00005 -0.00447 0.00044 -0.00405 1.83828 A49 1.90129 -0.00029 -0.00382 -0.00161 -0.00543 1.89586 A50 1.90900 -0.00036 -0.00315 -0.00233 -0.00547 1.90353 D1 -2.99031 0.00007 -0.00174 0.00379 0.00205 -2.98826 D2 -0.90243 -0.00009 -0.00269 0.00325 0.00055 -0.90187 D3 1.22950 0.00001 -0.00187 0.00387 0.00201 1.23151 D4 -0.96018 0.00009 0.00046 0.00315 0.00361 -0.95658 D5 1.12770 -0.00007 -0.00049 0.00260 0.00211 1.12981 D6 -3.02355 0.00003 0.00034 0.00322 0.00356 -3.01999 D7 1.23554 0.00010 -0.00040 0.00483 0.00443 1.23997 D8 -2.95976 -0.00007 -0.00135 0.00428 0.00293 -2.95683 D9 -0.82783 0.00003 -0.00052 0.00491 0.00438 -0.82344 D10 -3.00551 0.00019 -0.00732 -0.00906 -0.01638 -3.02189 D11 1.17302 0.00016 -0.00903 -0.00972 -0.01875 1.15427 D12 -0.93173 0.00007 -0.00808 -0.01062 -0.01869 -0.95043 D13 1.02300 -0.00013 -0.00214 -0.00363 -0.00576 1.01724 D14 3.04457 -0.00011 -0.00022 -0.00513 -0.00535 3.03923 D15 -1.16233 -0.00004 -0.00148 -0.00458 -0.00607 -1.16839 D16 0.92504 -0.00007 0.00025 -0.00128 -0.00102 0.92402 D17 -1.16772 -0.00006 0.00009 -0.00097 -0.00088 -1.16860 D18 2.98409 -0.00001 0.00041 -0.00102 -0.00061 2.98349 D19 -1.20189 -0.00003 0.00073 -0.00109 -0.00036 -1.20224 D20 2.98854 -0.00002 0.00056 -0.00078 -0.00022 2.98832 D21 0.85717 0.00004 0.00088 -0.00082 0.00006 0.85723 D22 2.97434 -0.00007 0.00026 -0.00202 -0.00176 2.97258 D23 0.88158 -0.00006 0.00009 -0.00171 -0.00162 0.87996 D24 -1.24979 -0.00000 0.00041 -0.00176 -0.00135 -1.25114 D25 0.68165 0.00006 -0.00536 0.00463 -0.00073 0.68092 D26 2.77788 0.00002 -0.00564 0.00458 -0.00106 2.77683 D27 -1.41863 0.00004 -0.00564 0.00504 -0.00061 -1.41924 D28 -0.96239 -0.00004 -0.00048 -0.00097 -0.00145 -0.96384 D29 3.12753 0.00001 -0.00106 -0.00092 -0.00198 3.12555 D30 1.04991 0.00001 -0.00046 -0.00088 -0.00133 1.04858 D31 1.13865 -0.00006 -0.00092 -0.00071 -0.00163 1.13702 D32 -1.05462 -0.00002 -0.00150 -0.00066 -0.00216 -1.05678 D33 -3.13224 -0.00001 -0.00089 -0.00062 -0.00151 -3.13375 D34 -3.03245 -0.00007 -0.00037 -0.00140 -0.00178 -3.03423 D35 1.05747 -0.00003 -0.00095 -0.00136 -0.00231 1.05516 D36 -1.02015 -0.00002 -0.00035 -0.00131 -0.00166 -1.02181 D37 -1.32334 -0.00006 -0.00220 0.00592 0.00371 -1.31962 D38 2.87000 -0.00008 -0.00182 0.00576 0.00394 2.87394 D39 0.78865 -0.00010 -0.00260 0.00631 0.00371 0.79236 D40 -1.30230 -0.00001 -0.00044 0.00043 -0.00001 -1.30232 D41 0.95770 -0.00004 -0.00063 0.00036 -0.00027 0.95743 D42 2.90873 -0.00004 -0.00097 -0.00010 -0.00107 2.90766 D43 0.84963 0.00007 0.00032 0.00097 0.00129 0.85091 D44 3.10963 0.00004 0.00013 0.00090 0.00103 3.11067 D45 -1.22253 0.00005 -0.00021 0.00044 0.00023 -1.22230 D46 2.98073 -0.00002 -0.00063 0.00055 -0.00008 2.98065 D47 -1.04244 -0.00005 -0.00082 0.00048 -0.00034 -1.04278 D48 0.90858 -0.00005 -0.00116 0.00002 -0.00114 0.90744 D49 -2.85619 -0.00009 -0.00320 -0.00551 -0.00871 -2.86490 D50 1.24083 -0.00011 -0.00401 -0.00591 -0.00991 1.23092 D51 -0.84365 -0.00007 -0.00331 -0.00559 -0.00891 -0.85256 D52 -2.78765 -0.00003 -0.00071 -0.00374 -0.00446 -2.79211 D53 -0.68680 -0.00003 -0.00063 -0.00363 -0.00426 -0.69106 D54 1.36013 0.00000 -0.00070 -0.00340 -0.00410 1.35603 D55 1.28233 -0.00005 -0.00111 -0.00407 -0.00517 1.27716 D56 -2.90000 -0.00005 -0.00103 -0.00395 -0.00498 -2.90498 D57 -0.85307 -0.00002 -0.00110 -0.00372 -0.00482 -0.85789 D58 -0.69251 0.00002 0.00016 -0.00339 -0.00324 -0.69575 D59 1.40834 0.00002 0.00024 -0.00328 -0.00304 1.40530 D60 -2.82792 0.00005 0.00017 -0.00304 -0.00288 -2.83080 D61 -0.98602 0.00002 0.00212 0.00196 0.00407 -0.98194 D62 1.28861 0.00019 0.00269 0.00275 0.00544 1.29405 D63 -2.99364 0.00006 0.00174 0.00233 0.00407 -2.98957 D64 -3.10396 0.00017 -0.00320 0.00615 0.00295 -3.10101 D65 1.12646 0.00003 -0.00342 0.00527 0.00186 1.12831 D66 -0.97588 0.00012 -0.00304 0.00539 0.00235 -0.97353 D67 2.55218 0.00022 0.01280 0.02586 0.03867 2.59085 D68 0.36564 0.00039 0.01220 0.02742 0.03964 0.40527 D69 -1.54667 0.00008 0.01448 0.02561 0.04006 -1.50661 D70 2.31341 -0.00044 -0.05612 -0.00314 -0.05925 2.25416 D71 0.12722 -0.00031 -0.05300 -0.00134 -0.05433 0.07289 D72 -2.09373 0.00027 -0.05129 0.00092 -0.05038 -2.14411 D73 -2.39824 0.00005 0.03497 -0.01393 0.02103 -2.37722 D74 -0.21462 0.00007 0.03297 -0.01415 0.01883 -0.19579 D75 2.00601 -0.00039 0.03135 -0.01615 0.01521 2.02122 Item Value Threshold Converged? Maximum Force 0.002199 0.002500 YES RMS Force 0.000253 0.001667 YES Maximum Displacement 0.101688 0.010000 NO RMS Displacement 0.018690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536680 0.000000 3 C 2.505433 1.539799 0.000000 4 C 2.848823 2.497589 1.527525 0.000000 5 C 2.401908 2.939063 2.553763 1.547529 0.000000 6 C 3.108681 3.819948 3.260605 2.602419 1.527825 7 O 1.429236 2.365462 3.722680 4.093086 3.607181 8 O 2.444070 1.412822 2.391753 2.937359 3.559437 9 O 2.964136 2.431416 1.425967 2.409835 2.988239 10 O 4.170724 3.745414 2.397307 1.421287 2.475566 11 O 1.402244 2.454071 2.886133 2.427019 1.439823 12 O 3.871990 4.909177 4.584845 3.769525 2.374676 13 P 2.696558 3.936092 5.182890 5.361744 4.496473 14 O 3.886315 4.868969 6.265629 6.646579 5.914967 15 O 2.877400 4.332604 5.262131 5.393055 4.283839 16 O 3.379989 4.622341 5.705511 5.466430 4.452316 17 H 1.094951 2.175671 2.839503 3.336362 2.748787 18 H 2.147793 1.104227 2.168118 3.449379 3.893133 19 H 3.454199 2.165162 1.098127 2.141525 3.485301 20 H 3.145857 2.659994 2.102372 1.098014 2.135097 21 H 3.268001 3.843477 3.472091 2.160494 1.096080 22 H 3.964195 4.358556 3.421648 2.682019 2.135514 23 H 2.812146 3.546487 3.141733 3.017049 2.178076 24 H 2.442514 1.932030 3.204992 3.633128 3.921924 25 H 3.477755 2.711765 1.955275 3.234589 3.916028 26 H 4.717749 4.423441 3.221922 1.947645 2.715943 27 H 4.533405 5.569465 5.184655 4.505024 3.220033 28 H 3.689714 5.056479 6.026091 6.278100 5.201990 29 H 4.283064 5.460712 6.616883 6.400357 5.410129 6 7 8 9 10 6 C 0.000000 7 O 4.380287 0.000000 8 O 4.783284 2.716198 0.000000 9 O 2.977325 4.283482 3.639514 0.000000 10 O 2.976415 5.480712 4.197683 2.805339 0.000000 11 O 2.488133 2.271363 2.961629 3.481888 3.701827 12 O 1.425359 4.873379 5.756514 4.370041 4.142695 13 P 5.013247 1.614911 4.283250 5.552539 6.704935 14 O 6.413559 2.598749 5.096185 6.613657 8.014748 15 O 4.289166 2.533113 5.093095 5.242353 6.564286 16 O 5.169136 2.529340 4.662844 6.284151 6.776937 17 H 2.879622 2.063963 3.375319 2.738675 4.461293 18 H 4.521530 2.672870 2.081733 2.610204 4.550311 19 H 4.248417 4.505995 2.555676 2.088666 2.632032 20 H 3.494366 4.115251 2.525553 3.319242 2.084578 21 H 2.111509 4.259634 4.180061 4.016271 2.802657 22 H 1.098703 5.317432 5.295764 2.999068 2.489885 23 H 1.096431 4.082085 4.737681 2.509532 3.514216 24 H 5.150734 2.182160 0.972549 4.337723 4.979951 25 H 3.899210 4.638765 3.895435 0.969248 3.581351 26 H 3.313665 5.951452 4.682431 3.740199 0.969792 27 H 1.950284 5.537226 6.539378 4.722815 4.722882 28 H 5.075276 3.228041 5.852761 5.884428 7.424867 29 H 6.121229 3.268581 5.389495 7.217514 7.718667 11 12 13 14 15 11 O 0.000000 12 O 2.990561 0.000000 13 P 3.111361 5.079891 0.000000 14 O 4.521727 6.504324 1.477386 0.000000 15 O 3.193796 4.174149 1.616200 2.605414 0.000000 16 O 3.114198 4.961337 1.611075 2.601002 2.565946 17 H 2.072216 3.637808 2.922592 4.035724 2.539915 18 H 3.367026 5.635612 4.168924 4.838558 4.530450 19 H 3.850672 5.591180 6.053053 7.034107 6.273783 20 H 2.624945 4.466180 5.424142 6.655576 5.750896 21 H 2.001861 2.410427 4.966107 6.418899 4.820656 22 H 3.388997 2.098639 6.073103 7.460156 5.363431 23 H 2.702049 2.096552 4.713146 6.001139 3.843010 24 H 2.987071 5.947007 3.632579 4.323528 4.686175 25 H 4.245451 5.266188 5.948471 6.847078 5.691512 26 H 3.991544 4.228290 7.086692 8.446437 6.984339 27 H 3.834172 0.968677 5.641553 7.000262 4.514083 28 H 4.146433 4.919648 2.135099 2.579184 0.971442 29 H 4.076546 5.834421 2.135982 2.589329 3.173095 16 17 18 19 20 16 O 0.000000 17 H 3.871240 0.000000 18 H 5.161760 2.402942 0.000000 19 H 6.561703 3.854698 2.568566 0.000000 20 H 5.335488 3.907214 3.698816 2.390991 0.000000 21 H 4.558717 3.714838 4.866489 4.269311 2.386765 22 H 6.219964 3.747208 5.037371 4.238077 3.659948 23 H 5.204247 2.231997 4.009656 4.175553 3.974808 24 H 3.980091 3.434863 2.449872 3.502845 3.187805 25 H 6.849594 3.189473 2.501870 2.249326 4.022753 26 H 6.941310 5.100183 5.326722 3.428232 2.258870 27 H 5.650739 4.095359 6.181553 6.188716 5.301900 28 H 3.216606 3.217958 5.085841 7.018187 6.669811 29 H 0.971701 4.755080 5.932339 7.435398 6.204209 21 22 23 24 25 21 H 0.000000 22 H 2.553946 0.000000 23 H 3.026366 1.768471 0.000000 24 H 4.464716 5.813265 5.081568 0.000000 25 H 4.955150 3.906980 3.299046 4.599863 0.000000 26 H 2.646595 2.806802 4.070990 5.399650 4.542993 27 H 3.340490 2.368301 2.312692 6.747119 5.557001 28 H 5.766416 6.121584 4.514183 5.409591 6.232686 29 H 5.459869 7.175780 6.146137 4.612445 7.746278 26 27 28 29 26 H 0.000000 27 H 4.859654 0.000000 28 H 7.886108 5.122136 0.000000 29 H 7.856063 6.490254 3.611593 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 6 0 0.177661 -0.476776 0.315936 2 6 0 -0.694408 -1.741551 0.350911 3 6 0 -2.175732 -1.328703 0.429761 4 6 0 -2.480295 -0.348110 -0.701173 5 6 0 -1.534570 0.876734 -0.686779 6 6 0 -1.810668 1.911290 0.403044 7 8 0 1.504158 -0.928232 0.034320 8 8 0 -0.519718 -2.532863 -0.806403 9 8 0 -2.443138 -0.701753 1.682283 10 8 0 -3.853624 0.012001 -0.635262 11 8 0 -0.173788 0.407054 -0.714411 12 8 0 -1.196127 3.128379 -0.012506 13 15 0 2.816067 0.013332 0.051300 14 8 0 4.056102 -0.679417 0.457603 15 8 0 2.381123 1.237457 1.012780 16 8 0 2.847281 0.630755 -1.436442 17 1 0 0.169903 0.019378 1.291994 18 1 0 -0.428894 -2.307556 1.261108 19 1 0 -2.805796 -2.217435 0.291703 20 1 0 -2.261094 -0.897624 -1.626170 21 1 0 -1.640247 1.406936 -1.640251 22 1 0 -2.900513 2.014638 0.496352 23 1 0 -1.430071 1.573448 1.374213 24 1 0 0.427212 -2.502289 -1.026037 25 1 0 -2.482557 -1.393834 2.359713 26 1 0 -4.090657 0.419432 -1.482794 27 1 0 -1.334424 3.780604 0.690210 28 1 0 3.068115 1.360417 1.688518 29 1 0 3.757941 0.599564 -1.773973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785126 0.3213322 0.2679300 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.7827497341 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) = -1254.84166366 A.U. after 11 cycles Convg = 0.3802D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001377151 RMS 0.000155037 Step number 28 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.29D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00163 0.00203 0.00254 0.00466 0.00613 Eigenvalues --- 0.00815 0.01006 0.01209 0.01360 0.01438 Eigenvalues --- 0.02458 0.03138 0.03414 0.04368 0.04651 Eigenvalues --- 0.04924 0.05218 0.05400 0.05500 0.05702 Eigenvalues --- 0.05953 0.06009 0.06226 0.06539 0.06848 Eigenvalues --- 0.07060 0.07334 0.07491 0.09540 0.10121 Eigenvalues --- 0.11029 0.11317 0.11984 0.13716 0.14521 Eigenvalues --- 0.14783 0.15467 0.15821 0.15992 0.16032 Eigenvalues --- 0.16192 0.16352 0.16734 0.17994 0.18424 Eigenvalues --- 0.19069 0.19874 0.21953 0.22363 0.22690 Eigenvalues --- 0.24103 0.24803 0.26091 0.26760 0.27465 Eigenvalues --- 0.28096 0.29293 0.34169 0.34297 0.34425 Eigenvalues --- 0.34451 0.34522 0.34708 0.35369 0.37111 Eigenvalues --- 0.39705 0.41393 0.41510 0.41732 0.44589 Eigenvalues --- 0.49800 0.51132 0.51364 0.51421 0.52063 Eigenvalues --- 0.60600 0.69390 0.75944 0.81489 0.97700 Eigenvalues --- 1.011161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.39827 -0.45292 -0.13590 0.03600 0.15455 Cosine: 0.986 > 0.500 Length: 1.176 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01094114 RMS(Int)= 0.00006873 Iteration 2 RMS(Cart)= 0.00009439 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90390 0.00005 0.00092 0.00021 0.00113 2.90504 R2 2.70086 0.00004 -0.00025 0.00009 -0.00016 2.70071 R3 2.64986 -0.00004 -0.00025 -0.00007 -0.00033 2.64953 R4 2.06916 0.00001 0.00003 0.00014 0.00017 2.06933 R5 2.90980 0.00020 -0.00072 0.00063 -0.00009 2.90970 R6 2.66985 0.00007 -0.00047 0.00003 -0.00044 2.66940 R7 2.08669 -0.00006 0.00015 -0.00012 0.00003 2.08671 R8 2.88660 0.00002 0.00025 -0.00003 0.00022 2.88682 R9 2.69469 0.00012 0.00006 0.00030 0.00036 2.69505 R10 2.07516 -0.00003 -0.00014 -0.00005 -0.00020 2.07496 R11 2.92441 -0.00012 -0.00040 -0.00030 -0.00070 2.92370 R12 2.68584 -0.00007 0.00002 -0.00015 -0.00014 2.68571 R13 2.07495 0.00000 -0.00001 0.00007 0.00005 2.07500 R14 2.88717 -0.00000 0.00014 -0.00009 0.00005 2.88722 R15 2.72087 0.00010 0.00067 -0.00010 0.00057 2.72144 R16 2.07129 0.00001 -0.00000 0.00007 0.00007 2.07136 R17 2.69354 -0.00005 -0.00003 -0.00009 -0.00012 2.69342 R18 2.07625 0.00003 0.00007 0.00005 0.00012 2.07637 R19 2.07195 0.00001 -0.00013 0.00007 -0.00005 2.07190 R20 3.05174 -0.00138 -0.00002 -0.00071 -0.00073 3.05100 R21 1.83785 0.00002 0.00028 -0.00002 0.00025 1.83810 R22 1.83161 -0.00000 -0.00013 0.00002 -0.00011 1.83150 R23 1.83264 0.00001 0.00010 0.00003 0.00013 1.83277 R24 1.83053 -0.00000 -0.00003 0.00000 -0.00003 1.83050 R25 2.79186 0.00004 -0.00042 0.00005 -0.00038 2.79148 R26 3.05418 0.00107 0.00232 0.00044 0.00276 3.05694 R27 3.04449 -0.00024 0.00076 -0.00066 0.00010 3.04459 R28 1.83576 0.00011 -0.00005 0.00004 -0.00001 1.83575 R29 1.83625 -0.00006 -0.00085 0.00008 -0.00078 1.83547 A1 1.84545 0.00004 -0.00001 0.00044 0.00043 1.84588 A2 1.97497 0.00000 0.00124 0.00014 0.00137 1.97634 A3 1.92692 -0.00005 -0.00085 -0.00035 -0.00120 1.92572 A4 1.86182 0.00000 -0.00061 0.00076 0.00014 1.86196 A5 1.90218 0.00001 0.00008 -0.00033 -0.00025 1.90193 A6 1.94724 0.00000 0.00013 -0.00057 -0.00044 1.94680 A7 1.90333 -0.00005 -0.00006 0.00053 0.00047 1.90380 A8 1.95215 -0.00001 0.00002 0.00018 0.00021 1.95235 A9 1.87988 -0.00001 -0.00063 -0.00050 -0.00113 1.87875 A10 1.88711 0.00010 -0.00065 0.00054 -0.00011 1.88700 A11 1.90344 0.00001 0.00015 -0.00006 0.00009 1.90353 A12 1.93734 -0.00005 0.00117 -0.00068 0.00049 1.93783 A13 1.90288 0.00001 -0.00025 0.00019 -0.00005 1.90283 A14 1.92119 0.00002 -0.00047 0.00016 -0.00031 1.92088 A15 1.90556 0.00001 0.00015 0.00010 0.00025 1.90580 A16 1.90782 -0.00001 0.00034 0.00016 0.00050 1.90832 A17 1.88816 -0.00002 0.00029 -0.00036 -0.00008 1.88808 A18 1.93763 -0.00002 -0.00006 -0.00024 -0.00030 1.93734 A19 1.95990 -0.00004 0.00011 -0.00035 -0.00024 1.95966 A20 1.89755 -0.00002 0.00025 -0.00064 -0.00039 1.89716 A21 1.83655 0.00003 0.00008 0.00044 0.00052 1.83707 A22 1.97092 0.00001 -0.00002 -0.00011 -0.00013 1.97079 A23 1.85662 0.00002 0.00006 0.00041 0.00047 1.85709 A24 1.93774 0.00000 -0.00050 0.00034 -0.00017 1.93758 A25 2.01767 0.00003 0.00095 -0.00014 0.00081 2.01848 A26 1.89569 0.00007 0.00051 0.00020 0.00071 1.89639 A27 1.89215 -0.00004 0.00008 -0.00006 0.00002 1.89217 A28 1.98818 -0.00012 -0.00097 -0.00087 -0.00184 1.98634 A29 1.84994 0.00004 -0.00016 0.00051 0.00034 1.85029 A30 1.80516 0.00002 -0.00056 0.00047 -0.00009 1.80507 A31 1.86745 -0.00002 -0.00025 -0.00001 -0.00025 1.86720 A32 1.87919 0.00004 0.00093 -0.00001 0.00092 1.88011 A33 1.93954 -0.00005 -0.00027 -0.00027 -0.00053 1.93901 A34 1.95208 -0.00000 -0.00027 0.00013 -0.00013 1.95194 A35 1.95161 0.00003 0.00001 0.00021 0.00022 1.95183 A36 1.87348 -0.00000 -0.00013 -0.00007 -0.00020 1.87329 A37 2.17455 0.00017 0.00157 -0.00005 0.00152 2.17607 A38 1.86270 0.00023 -0.00099 0.00099 0.00000 1.86270 A39 1.88346 0.00011 0.00018 0.00065 0.00082 1.88429 A40 1.87768 -0.00003 -0.00005 -0.00012 -0.00017 1.87751 A41 2.01350 0.00001 0.00061 -0.00006 0.00055 2.01404 A42 1.87746 0.00004 0.00020 0.00031 0.00051 1.87797 A43 1.99474 0.00002 0.00017 -0.00091 -0.00073 1.99401 A44 1.80209 -0.00002 0.00085 -0.00015 0.00070 1.80279 A45 1.80233 0.00007 0.00178 0.00074 0.00252 1.80485 A46 2.00140 -0.00003 -0.00050 0.00036 -0.00015 2.00126 A47 2.00138 0.00005 -0.00144 0.00129 -0.00016 2.00122 A48 1.83828 -0.00009 -0.00048 -0.00147 -0.00195 1.83633 A49 1.89586 -0.00004 -0.00197 0.00010 -0.00188 1.89398 A50 1.90353 -0.00006 -0.00230 0.00035 -0.00195 1.90158 D1 -2.98826 -0.00002 0.00155 0.00033 0.00188 -2.98638 D2 -0.90187 0.00006 0.00072 0.00146 0.00218 -0.89969 D3 1.23151 -0.00001 0.00176 0.00040 0.00216 1.23367 D4 -0.95658 0.00001 0.00145 0.00159 0.00304 -0.95353 D5 1.12981 0.00009 0.00062 0.00272 0.00334 1.13315 D6 -3.01999 0.00002 0.00166 0.00166 0.00332 -3.01667 D7 1.23997 -0.00003 0.00189 0.00066 0.00255 1.24252 D8 -2.95683 0.00005 0.00106 0.00178 0.00284 -2.95398 D9 -0.82344 -0.00002 0.00211 0.00072 0.00282 -0.82062 D10 -3.02189 0.00014 0.01617 0.00155 0.01771 -3.00417 D11 1.15427 0.00012 0.01505 0.00078 0.01583 1.17010 D12 -0.95043 0.00011 0.01521 0.00121 0.01642 -0.93401 D13 1.01724 -0.00003 -0.00349 -0.00067 -0.00415 1.01308 D14 3.03923 0.00002 -0.00321 0.00041 -0.00280 3.03643 D15 -1.16839 0.00003 -0.00342 0.00016 -0.00326 -1.17166 D16 0.92402 0.00002 0.00041 -0.00121 -0.00080 0.92322 D17 -1.16860 0.00001 0.00043 -0.00161 -0.00118 -1.16979 D18 2.98349 0.00001 0.00070 -0.00148 -0.00078 2.98271 D19 -1.20224 0.00000 0.00081 -0.00207 -0.00126 -1.20350 D20 2.98832 -0.00001 0.00083 -0.00248 -0.00165 2.98668 D21 0.85723 -0.00001 0.00110 -0.00234 -0.00124 0.85599 D22 2.97258 -0.00000 -0.00030 -0.00154 -0.00184 2.97074 D23 0.87996 -0.00001 -0.00028 -0.00194 -0.00223 0.87773 D24 -1.25114 -0.00002 -0.00001 -0.00181 -0.00182 -1.25296 D25 0.68092 0.00005 0.00915 0.00094 0.01008 0.69100 D26 2.77683 0.00005 0.00866 0.00205 0.01072 2.78754 D27 -1.41924 0.00010 0.00913 0.00191 0.01105 -1.40819 D28 -0.96384 -0.00002 -0.00148 0.00027 -0.00122 -0.96506 D29 3.12555 0.00001 -0.00173 0.00114 -0.00058 3.12497 D30 1.04858 0.00000 -0.00131 0.00083 -0.00047 1.04811 D31 1.13702 0.00001 -0.00200 0.00067 -0.00133 1.13569 D32 -1.05678 0.00004 -0.00224 0.00155 -0.00069 -1.05747 D33 -3.13375 0.00003 -0.00182 0.00124 -0.00059 -3.13433 D34 -3.03423 -0.00003 -0.00169 0.00025 -0.00144 -3.03567 D35 1.05516 0.00000 -0.00193 0.00113 -0.00080 1.05436 D36 -1.02181 -0.00001 -0.00151 0.00082 -0.00070 -1.02251 D37 -1.31962 -0.00009 -0.01485 -0.00390 -0.01875 -1.33837 D38 2.87394 -0.00011 -0.01447 -0.00433 -0.01880 2.85514 D39 0.79236 -0.00007 -0.01501 -0.00383 -0.01884 0.77352 D40 -1.30232 0.00007 -0.00008 0.00212 0.00203 -1.30028 D41 0.95743 -0.00001 -0.00018 0.00098 0.00080 0.95823 D42 2.90766 0.00003 -0.00054 0.00160 0.00105 2.90871 D43 0.85091 0.00002 0.00032 0.00090 0.00123 0.85214 D44 3.11067 -0.00005 0.00023 -0.00024 -0.00001 3.11066 D45 -1.22230 -0.00001 -0.00014 0.00039 0.00025 -1.22205 D46 2.98065 0.00004 -0.00027 0.00154 0.00126 2.98191 D47 -1.04278 -0.00003 -0.00037 0.00039 0.00003 -1.04275 D48 0.90744 0.00001 -0.00073 0.00102 0.00028 0.90772 D49 -2.86490 -0.00009 -0.00863 -0.00615 -0.01479 -2.87969 D50 1.23092 -0.00003 -0.00895 -0.00513 -0.01408 1.21684 D51 -0.85256 -0.00006 -0.00867 -0.00581 -0.01448 -0.86704 D52 -2.79211 -0.00000 -0.00086 -0.00084 -0.00170 -2.79380 D53 -0.69106 0.00001 -0.00081 -0.00069 -0.00150 -0.69256 D54 1.35603 0.00001 -0.00055 -0.00093 -0.00148 1.35455 D55 1.27716 -0.00002 -0.00156 -0.00019 -0.00174 1.27541 D56 -2.90498 -0.00001 -0.00151 -0.00004 -0.00155 -2.90653 D57 -0.85789 -0.00001 -0.00125 -0.00028 -0.00153 -0.85942 D58 -0.69575 -0.00001 -0.00029 -0.00063 -0.00093 -0.69668 D59 1.40530 0.00000 -0.00024 -0.00048 -0.00073 1.40457 D60 -2.83080 -0.00000 0.00001 -0.00073 -0.00072 -2.83151 D61 -0.98194 0.00001 0.00281 -0.00088 0.00193 -0.98002 D62 1.29405 0.00001 0.00376 -0.00161 0.00215 1.29620 D63 -2.98957 0.00001 0.00278 -0.00113 0.00165 -2.98792 D64 -3.10101 0.00015 0.01136 0.00786 0.01922 -3.08179 D65 1.12831 0.00011 0.01054 0.00781 0.01834 1.14665 D66 -0.97353 0.00009 0.01088 0.00766 0.01853 -0.95499 D67 2.59085 0.00007 -0.00826 0.00784 -0.00043 2.59043 D68 0.40527 0.00011 -0.00835 0.00805 -0.00030 0.40497 D69 -1.50661 0.00020 -0.00872 0.00944 0.00074 -1.50587 D70 2.25416 -0.00011 -0.00388 -0.00978 -0.01366 2.24050 D71 0.07289 -0.00010 -0.00440 -0.00875 -0.01316 0.05973 D72 -2.14411 -0.00007 -0.00180 -0.00953 -0.01132 -2.15543 D73 -2.37722 -0.00017 0.00528 0.00009 0.00538 -2.37184 D74 -0.19579 -0.00006 0.00593 0.00027 0.00619 -0.18960 D75 2.02122 -0.00015 0.00388 0.00048 0.00437 2.02559 Item Value Threshold Converged? Maximum Force 0.001377 0.002500 YES RMS Force 0.000155 0.001667 YES Maximum Displacement 0.055120 0.010000 NO RMS Displacement 0.010945 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537280 0.000000 3 C 2.506297 1.539749 0.000000 4 C 2.849147 2.497593 1.527641 0.000000 5 C 2.402430 2.939308 2.553340 1.547158 0.000000 6 C 3.108708 3.819222 3.259750 2.602794 1.527852 7 O 1.429154 2.366270 3.723319 4.092616 3.607451 8 O 2.444556 1.412588 2.391432 2.937868 3.561198 9 O 2.965445 2.431265 1.426160 2.410511 2.987702 10 O 4.171286 3.745125 2.397010 1.421214 2.475085 11 O 1.402070 2.455545 2.886965 2.427566 1.440122 12 O 3.870349 4.907699 4.583673 3.769669 2.374427 13 P 2.697205 3.935788 5.184240 5.368056 4.505888 14 O 3.885825 4.863563 6.262341 6.648141 5.922101 15 O 2.880349 4.330491 5.263503 5.405740 4.303947 16 O 3.383177 4.633925 5.717085 5.481549 4.463279 17 H 1.095043 2.175400 2.840819 3.338038 2.750479 18 H 2.147474 1.104241 2.168150 3.449332 3.892430 19 H 3.454978 2.165224 1.098024 2.141494 3.484831 20 H 3.145618 2.660238 2.102892 1.098043 2.135155 21 H 3.268176 3.844013 3.471929 2.160207 1.096115 22 H 3.965397 4.359201 3.422352 2.684219 2.136271 23 H 2.811678 3.544297 3.139535 3.016451 2.177698 24 H 2.446403 1.931922 3.206439 3.639005 3.931111 25 H 3.491221 2.721078 1.955958 3.233325 3.918517 26 H 4.715392 4.424484 3.223352 1.947516 2.708962 27 H 4.522786 5.561731 5.181658 4.507211 3.219637 28 H 3.686293 5.043112 6.017437 6.284963 5.220560 29 H 4.284003 5.468612 6.625688 6.413414 5.420417 6 7 8 9 10 6 C 0.000000 7 O 4.380483 0.000000 8 O 4.783975 2.716178 0.000000 9 O 2.975937 4.285006 3.639084 0.000000 10 O 2.977410 5.480460 4.197510 2.806008 0.000000 11 O 2.486915 2.271279 2.965231 3.481993 3.702140 12 O 1.425296 4.871798 5.756938 4.368311 4.144012 13 P 5.019006 1.614522 4.286875 5.551020 6.711293 14 O 6.420693 2.597640 5.090760 6.610388 8.016767 15 O 4.304525 2.534654 5.096965 5.237877 6.577346 16 O 5.169172 2.531593 4.685556 6.287753 6.791189 17 H 2.880925 2.063784 3.374958 2.740677 4.463620 18 H 4.519103 2.673949 2.081884 2.609091 4.549992 19 H 4.247463 4.506571 2.555064 2.088547 2.631202 20 H 3.494925 4.113800 2.526581 3.320087 2.084421 21 H 2.111820 4.259356 4.182598 4.015858 2.802080 22 H 1.098767 5.318531 5.297760 2.998838 2.492869 23 H 1.096403 4.082311 4.736517 2.506868 3.514444 24 H 5.157690 2.183973 0.972683 4.338350 4.984787 25 H 3.900453 4.654388 3.900937 0.969191 3.573729 26 H 3.304615 5.948990 4.686937 3.738826 0.969860 27 H 1.950561 5.524657 6.534595 4.718572 4.731149 28 H 5.092266 3.223705 5.845171 5.870235 7.432854 29 H 6.122398 3.267578 5.407532 7.219297 7.731622 11 12 13 14 15 11 O 0.000000 12 O 2.987757 0.000000 13 P 3.120821 5.086455 0.000000 14 O 4.528519 6.514345 1.477187 0.000000 15 O 3.213188 4.195788 1.617661 2.606380 0.000000 16 O 3.124693 4.955642 1.611126 2.600746 2.565235 17 H 2.071830 3.637023 2.917304 4.033376 2.532217 18 H 3.367298 5.632190 4.162633 4.827924 4.516808 19 H 3.851830 5.590114 6.054084 7.028754 6.273765 20 H 2.625958 4.466504 5.431985 6.656610 5.766039 21 H 2.002072 2.410825 4.978833 6.428895 4.847628 22 H 3.388968 2.098540 6.078997 7.466709 5.377059 23 H 2.700339 2.096630 4.714697 6.005648 3.849247 24 H 2.998311 5.954632 3.639621 4.318199 4.694049 25 H 4.253844 5.268337 5.959033 6.856681 5.695629 26 H 3.987562 4.218644 7.091538 8.447492 6.995937 27 H 3.825145 0.968659 5.632019 6.995082 4.515017 28 H 4.163257 4.949488 2.135106 2.578119 0.971436 29 H 4.085308 5.831742 2.134389 2.586579 3.173004 16 17 18 19 20 16 O 0.000000 17 H 3.863677 0.000000 18 H 5.167666 2.400467 0.000000 19 H 6.576661 3.855717 2.569474 0.000000 20 H 5.356849 3.908118 3.699499 2.391732 0.000000 21 H 4.573593 3.716142 4.866232 4.269198 2.387001 22 H 6.222497 3.749535 5.036370 4.238659 3.662371 23 H 5.198928 2.232954 4.005422 4.173129 3.974217 24 H 4.010247 3.436230 2.445838 3.502378 3.194709 25 H 6.864613 3.205117 2.513649 2.244273 4.022342 26 H 6.954154 5.097790 5.327834 3.433125 2.263156 27 H 5.628532 4.083376 6.169993 6.187109 5.304067 28 H 3.219294 3.205254 5.057654 7.006239 6.678782 29 H 0.971290 4.746893 5.934652 7.447203 6.222827 21 22 23 24 25 21 H 0.000000 22 H 2.554695 0.000000 23 H 3.026407 1.768372 0.000000 24 H 4.475975 5.821039 5.085198 0.000000 25 H 4.956435 3.904526 3.302056 4.606857 0.000000 26 H 2.638729 2.798501 4.062668 5.409214 4.535352 27 H 3.343954 2.375167 2.307017 6.747132 5.555347 28 H 5.794614 6.135733 4.520612 5.405623 6.225085 29 H 5.474728 7.179114 6.141829 4.636646 7.759479 26 27 28 29 26 H 0.000000 27 H 4.858572 0.000000 28 H 7.894354 5.132321 0.000000 29 H 7.868374 6.471020 3.616172 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 6 0 0.178215 -0.473941 0.307175 2 6 0 -0.692854 -1.739978 0.347393 3 6 0 -2.174405 -1.329112 0.431207 4 6 0 -2.484278 -0.349708 -0.699471 5 6 0 -1.541310 0.876823 -0.687985 6 6 0 -1.814030 1.910538 0.403521 7 8 0 1.503726 -0.923729 0.018746 8 8 0 -0.521712 -2.533153 -0.808889 9 8 0 -2.437938 -0.702030 1.684703 10 8 0 -3.858020 0.007671 -0.629032 11 8 0 -0.179029 0.410871 -0.720096 12 8 0 -1.201330 3.127941 -0.013611 13 15 0 2.818774 0.012389 0.050564 14 8 0 4.055420 -0.691964 0.446385 15 8 0 2.388791 1.224532 1.031712 16 8 0 2.855006 0.656121 -1.425926 17 1 0 0.174955 0.021405 1.283772 18 1 0 -0.422729 -2.303320 1.257901 19 1 0 -2.803899 -2.218574 0.296108 20 1 0 -2.267267 -0.899021 -1.625138 21 1 0 -1.651384 1.407104 -1.640955 22 1 0 -2.903519 2.013931 0.501563 23 1 0 -1.429554 1.571793 1.372814 24 1 0 0.425990 -2.509719 -1.026655 25 1 0 -2.491109 -1.394970 2.360231 26 1 0 -4.095207 0.426413 -1.471068 27 1 0 -1.321805 3.775000 0.697095 28 1 0 3.071253 1.324673 1.715750 29 1 0 3.765332 0.621622 -1.762853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784169 0.3207492 0.2675359 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.1990288151 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) = -1254.84168578 A.U. after 10 cycles Convg = 0.6149D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001323296 RMS 0.000135953 Step number 29 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 6.85D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00145 0.00231 0.00256 0.00451 0.00484 Eigenvalues --- 0.00611 0.00998 0.01182 0.01254 0.01397 Eigenvalues --- 0.02270 0.03129 0.03417 0.04401 0.04653 Eigenvalues --- 0.04935 0.05228 0.05378 0.05498 0.05693 Eigenvalues --- 0.05964 0.06013 0.06248 0.06574 0.06855 Eigenvalues --- 0.07062 0.07333 0.07561 0.09555 0.10154 Eigenvalues --- 0.11031 0.11859 0.12038 0.13705 0.14569 Eigenvalues --- 0.14756 0.15485 0.15823 0.16003 0.16086 Eigenvalues --- 0.16221 0.16509 0.16893 0.18003 0.18386 Eigenvalues --- 0.19071 0.19910 0.21955 0.22561 0.22704 Eigenvalues --- 0.24424 0.24613 0.26425 0.26750 0.27475 Eigenvalues --- 0.28085 0.29549 0.34169 0.34296 0.34425 Eigenvalues --- 0.34455 0.34514 0.34703 0.35373 0.37284 Eigenvalues --- 0.39827 0.41411 0.41524 0.41750 0.44607 Eigenvalues --- 0.50605 0.51131 0.51366 0.51431 0.53575 Eigenvalues --- 0.62864 0.66349 0.74617 0.82908 0.96560 Eigenvalues --- 1.021591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.42799 -0.96006 -2.13679 1.83614 -0.21875 DIIS coeff's: 0.48483 0.03778 -0.78139 0.39439 -0.26574 DIIS coeff's: -0.14419 0.50594 -0.13060 -0.04669 0.04342 DIIS coeff's: -0.04628 Cosine: 0.759 > 0.500 Length: 1.394 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01720925 RMS(Int)= 0.00014490 Iteration 2 RMS(Cart)= 0.00021198 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90504 -0.00018 0.00082 -0.00069 0.00013 2.90517 R2 2.70071 0.00004 0.00006 0.00031 0.00037 2.70108 R3 2.64953 0.00002 -0.00002 -0.00038 -0.00040 2.64912 R4 2.06933 -0.00003 -0.00009 0.00021 0.00012 2.06945 R5 2.90970 0.00013 0.00015 -0.00016 -0.00001 2.90969 R6 2.66940 0.00023 -0.00070 0.00025 -0.00046 2.66895 R7 2.08671 -0.00009 -0.00006 -0.00001 -0.00007 2.08665 R8 2.88682 -0.00007 0.00020 -0.00003 0.00018 2.88700 R9 2.69505 0.00003 -0.00008 0.00017 0.00009 2.69514 R10 2.07496 -0.00001 -0.00016 -0.00003 -0.00019 2.07478 R11 2.92370 -0.00006 -0.00091 0.00039 -0.00052 2.92319 R12 2.68571 -0.00004 -0.00050 0.00021 -0.00028 2.68542 R13 2.07500 0.00002 0.00019 0.00000 0.00020 2.07520 R14 2.88722 -0.00000 0.00004 0.00005 0.00009 2.88731 R15 2.72144 -0.00007 0.00011 -0.00002 0.00009 2.72153 R16 2.07136 0.00001 0.00010 0.00005 0.00015 2.07151 R17 2.69342 -0.00006 -0.00039 0.00004 -0.00035 2.69307 R18 2.07637 0.00002 0.00018 -0.00001 0.00017 2.07654 R19 2.07190 0.00000 -0.00002 -0.00007 -0.00010 2.07181 R20 3.05100 -0.00132 -0.00230 -0.00093 -0.00322 3.04778 R21 1.83810 -0.00013 -0.00024 0.00031 0.00007 1.83817 R22 1.83150 -0.00004 -0.00006 -0.00011 -0.00016 1.83134 R23 1.83277 -0.00000 0.00004 0.00015 0.00020 1.83296 R24 1.83050 -0.00002 -0.00009 0.00001 -0.00007 1.83043 R25 2.79148 0.00028 0.00004 -0.00015 -0.00010 2.79138 R26 3.05694 0.00032 0.00205 0.00070 0.00275 3.05969 R27 3.04459 -0.00036 -0.00105 0.00006 -0.00099 3.04360 R28 1.83575 0.00014 0.00033 -0.00021 0.00012 1.83587 R29 1.83547 0.00037 -0.00003 0.00012 0.00009 1.83556 A1 1.84588 -0.00006 -0.00057 0.00032 -0.00024 1.84564 A2 1.97634 0.00004 0.00150 -0.00061 0.00088 1.97722 A3 1.92572 0.00002 -0.00062 0.00036 -0.00026 1.92546 A4 1.86196 -0.00006 -0.00063 0.00061 -0.00002 1.86194 A5 1.90193 0.00005 0.00015 -0.00095 -0.00080 1.90113 A6 1.94680 0.00001 0.00009 0.00025 0.00034 1.94714 A7 1.90380 -0.00007 0.00037 -0.00053 -0.00016 1.90364 A8 1.95235 -0.00000 0.00080 -0.00030 0.00051 1.95287 A9 1.87875 0.00003 -0.00058 0.00010 -0.00049 1.87826 A10 1.88700 0.00008 -0.00135 0.00121 -0.00014 1.88687 A11 1.90353 -0.00000 0.00013 -0.00014 -0.00002 1.90351 A12 1.93783 -0.00004 0.00065 -0.00036 0.00028 1.93811 A13 1.90283 -0.00000 -0.00015 0.00003 -0.00011 1.90272 A14 1.92088 0.00002 -0.00054 0.00005 -0.00050 1.92038 A15 1.90580 -0.00001 0.00040 -0.00060 -0.00020 1.90560 A16 1.90832 -0.00001 0.00016 0.00026 0.00043 1.90875 A17 1.88808 -0.00001 -0.00010 0.00024 0.00014 1.88822 A18 1.93734 0.00001 0.00022 0.00002 0.00025 1.93759 A19 1.95966 -0.00000 -0.00018 -0.00003 -0.00020 1.95946 A20 1.89716 -0.00004 -0.00058 -0.00006 -0.00065 1.89651 A21 1.83707 -0.00000 -0.00016 0.00027 0.00012 1.83718 A22 1.97079 0.00004 0.00007 0.00054 0.00060 1.97138 A23 1.85709 -0.00001 0.00052 -0.00029 0.00022 1.85731 A24 1.93758 0.00002 0.00036 -0.00046 -0.00010 1.93748 A25 2.01848 -0.00005 0.00052 0.00010 0.00063 2.01911 A26 1.89639 0.00001 0.00039 0.00025 0.00064 1.89704 A27 1.89217 -0.00000 -0.00038 0.00031 -0.00007 1.89210 A28 1.98634 0.00003 -0.00112 -0.00002 -0.00113 1.98521 A29 1.85029 0.00002 0.00052 -0.00035 0.00017 1.85046 A30 1.80507 -0.00001 0.00002 -0.00035 -0.00034 1.80473 A31 1.86720 -0.00007 -0.00052 -0.00019 -0.00071 1.86649 A32 1.88011 0.00003 0.00098 0.00006 0.00104 1.88114 A33 1.93901 -0.00001 -0.00088 0.00044 -0.00045 1.93856 A34 1.95194 0.00002 -0.00004 0.00013 0.00009 1.95204 A35 1.95183 0.00004 0.00078 -0.00037 0.00041 1.95225 A36 1.87329 -0.00001 -0.00030 -0.00005 -0.00035 1.87293 A37 2.17607 -0.00000 0.00226 -0.00104 0.00121 2.17728 A38 1.86270 0.00026 0.00041 -0.00020 0.00021 1.86291 A39 1.88429 -0.00002 0.00040 -0.00014 0.00026 1.88455 A40 1.87751 -0.00001 -0.00044 0.00051 0.00007 1.87758 A41 2.01404 -0.00004 0.00041 -0.00048 -0.00007 2.01397 A42 1.87797 -0.00001 0.00063 -0.00013 0.00050 1.87848 A43 1.99401 0.00008 -0.00012 -0.00062 -0.00071 1.99330 A44 1.80279 0.00002 -0.00023 -0.00008 -0.00033 1.80246 A45 1.80485 -0.00021 0.00154 -0.00028 0.00124 1.80609 A46 2.00126 -0.00004 -0.00009 -0.00004 -0.00008 2.00118 A47 2.00122 0.00018 0.00093 0.00074 0.00169 2.00291 A48 1.83633 -0.00008 -0.00222 0.00024 -0.00196 1.83437 A49 1.89398 0.00003 0.00114 -0.00202 -0.00087 1.89311 A50 1.90158 0.00016 0.00042 0.00088 0.00130 1.90288 D1 -2.98638 0.00002 0.00361 -0.00328 0.00034 -2.98604 D2 -0.89969 0.00007 0.00268 -0.00230 0.00038 -0.89931 D3 1.23367 0.00004 0.00359 -0.00287 0.00072 1.23439 D4 -0.95353 -0.00006 0.00331 -0.00267 0.00063 -0.95290 D5 1.13315 -0.00001 0.00237 -0.00169 0.00068 1.13383 D6 -3.01667 -0.00004 0.00329 -0.00227 0.00102 -3.01565 D7 1.24252 -0.00001 0.00407 -0.00251 0.00155 1.24407 D8 -2.95398 0.00005 0.00314 -0.00154 0.00160 -2.95238 D9 -0.82062 0.00001 0.00405 -0.00211 0.00194 -0.81868 D10 -3.00417 0.00005 0.01328 -0.00107 0.01222 -2.99195 D11 1.17010 0.00006 0.01216 -0.00083 0.01133 1.18143 D12 -0.93401 0.00006 0.01234 -0.00096 0.01137 -0.92264 D13 1.01308 0.00009 -0.00379 0.00213 -0.00165 1.01143 D14 3.03643 0.00000 -0.00404 0.00257 -0.00148 3.03494 D15 -1.17166 0.00003 -0.00420 0.00193 -0.00227 -1.17393 D16 0.92322 0.00002 -0.00115 0.00122 0.00007 0.92329 D17 -1.16979 0.00003 -0.00094 0.00086 -0.00009 -1.16987 D18 2.98271 0.00000 -0.00113 0.00118 0.00005 2.98276 D19 -1.20350 0.00002 -0.00155 0.00117 -0.00038 -1.20388 D20 2.98668 0.00002 -0.00134 0.00080 -0.00053 2.98614 D21 0.85599 -0.00000 -0.00153 0.00113 -0.00040 0.85559 D22 2.97074 0.00001 -0.00157 0.00096 -0.00062 2.97012 D23 0.87773 0.00002 -0.00137 0.00059 -0.00077 0.87696 D24 -1.25296 -0.00000 -0.00156 0.00092 -0.00064 -1.25359 D25 0.69100 0.00003 -0.00819 -0.00132 -0.00952 0.68149 D26 2.78754 -0.00000 -0.00811 -0.00137 -0.00949 2.77805 D27 -1.40819 0.00003 -0.00845 -0.00100 -0.00944 -1.41763 D28 -0.96506 0.00000 -0.00141 0.00085 -0.00056 -0.96561 D29 3.12497 -0.00002 -0.00092 0.00022 -0.00070 3.12427 D30 1.04811 -0.00001 -0.00098 0.00065 -0.00033 1.04778 D31 1.13569 0.00002 -0.00207 0.00109 -0.00097 1.13472 D32 -1.05747 0.00000 -0.00158 0.00046 -0.00112 -1.05859 D33 -3.13433 0.00001 -0.00163 0.00088 -0.00074 -3.13508 D34 -3.03567 0.00002 -0.00174 0.00142 -0.00033 -3.03600 D35 1.05436 0.00000 -0.00125 0.00079 -0.00047 1.05388 D36 -1.02251 0.00001 -0.00131 0.00121 -0.00010 -1.02260 D37 -1.33837 -0.00006 -0.01287 -0.00419 -0.01706 -1.35543 D38 2.85514 -0.00007 -0.01246 -0.00442 -0.01688 2.83826 D39 0.77352 -0.00005 -0.01259 -0.00489 -0.01748 0.75603 D40 -1.30028 -0.00000 0.00224 -0.00169 0.00055 -1.29974 D41 0.95823 0.00001 0.00148 -0.00141 0.00008 0.95831 D42 2.90871 0.00001 0.00150 -0.00154 -0.00003 2.90868 D43 0.85214 -0.00003 0.00137 -0.00138 -0.00001 0.85213 D44 3.11066 -0.00001 0.00061 -0.00109 -0.00048 3.11018 D45 -1.22205 -0.00002 0.00064 -0.00122 -0.00059 -1.22264 D46 2.98191 0.00001 0.00221 -0.00183 0.00038 2.98230 D47 -1.04275 0.00002 0.00145 -0.00154 -0.00009 -1.04284 D48 0.90772 0.00002 0.00148 -0.00167 -0.00020 0.90753 D49 -2.87969 -0.00002 -0.01796 -0.00023 -0.01818 -2.89787 D50 1.21684 -0.00001 -0.01733 -0.00053 -0.01786 1.19898 D51 -0.86704 -0.00004 -0.01829 -0.00019 -0.01848 -0.88551 D52 -2.79380 0.00001 -0.00250 -0.00091 -0.00341 -2.79722 D53 -0.69256 0.00001 -0.00231 -0.00083 -0.00314 -0.69569 D54 1.35455 0.00001 -0.00259 -0.00061 -0.00319 1.35135 D55 1.27541 0.00000 -0.00250 -0.00135 -0.00385 1.27156 D56 -2.90653 0.00000 -0.00231 -0.00126 -0.00358 -2.91010 D57 -0.85942 0.00001 -0.00259 -0.00105 -0.00363 -0.86306 D58 -0.69668 -0.00001 -0.00228 -0.00071 -0.00299 -0.69967 D59 1.40457 -0.00002 -0.00209 -0.00062 -0.00271 1.40186 D60 -2.83151 -0.00001 -0.00237 -0.00040 -0.00277 -2.83428 D61 -0.98002 -0.00001 0.00134 -0.00011 0.00123 -0.97878 D62 1.29620 -0.00004 0.00148 0.00024 0.00172 1.29792 D63 -2.98792 -0.00000 0.00160 -0.00040 0.00120 -2.98671 D64 -3.08179 0.00010 0.02602 0.00479 0.03081 -3.05098 D65 1.14665 0.00010 0.02518 0.00475 0.02994 1.17659 D66 -0.95499 0.00007 0.02505 0.00498 0.03004 -0.92496 D67 2.59043 0.00009 0.01118 0.00677 0.01792 2.60835 D68 0.40497 0.00008 0.01144 0.00725 0.01869 0.42366 D69 -1.50587 0.00023 0.01335 0.00711 0.02050 -1.48537 D70 2.24050 0.00004 -0.00530 -0.00398 -0.00929 2.23121 D71 0.05973 -0.00006 -0.00497 -0.00312 -0.00810 0.05163 D72 -2.15543 -0.00021 -0.00451 -0.00423 -0.00872 -2.16414 D73 -2.37184 -0.00018 -0.00798 -0.00436 -0.01228 -2.38411 D74 -0.18960 -0.00012 -0.00635 -0.00488 -0.01124 -0.20084 D75 2.02559 -0.00010 -0.00740 -0.00425 -0.01170 2.01388 Item Value Threshold Converged? Maximum Force 0.001323 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.084934 0.010000 NO RMS Displacement 0.017230 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537350 0.000000 3 C 2.506209 1.539744 0.000000 4 C 2.848940 2.497566 1.527734 0.000000 5 C 2.402235 2.939211 2.553023 1.546885 0.000000 6 C 3.108407 3.819170 3.259702 2.603117 1.527900 7 O 1.429351 2.366265 3.723274 4.092327 3.607410 8 O 2.444841 1.412346 2.391116 2.937765 3.561495 9 O 2.964880 2.430875 1.426208 2.410994 2.987318 10 O 4.171037 3.744614 2.396412 1.421066 2.475219 11 O 1.401856 2.456140 2.887341 2.427937 1.440169 12 O 3.866586 4.905162 4.582490 3.769713 2.373698 13 P 2.696695 3.933600 5.183370 5.371394 4.511498 14 O 3.888427 4.860402 6.261826 6.648576 5.927051 15 O 2.885177 4.326796 5.265548 5.424448 4.333399 16 O 3.372725 4.634371 5.712596 5.476935 4.449782 17 H 1.095105 2.175318 2.841306 3.339003 2.751571 18 H 2.147144 1.104206 2.168103 3.449253 3.891943 19 H 3.454754 2.164995 1.097926 2.141604 3.484523 20 H 3.145320 2.660168 2.103136 1.098146 2.135159 21 H 3.267775 3.843855 3.471738 2.159979 1.096196 22 H 3.967045 4.361915 3.425505 2.686974 2.137154 23 H 2.811768 3.543207 3.137357 3.015031 2.177380 24 H 2.443731 1.931879 3.204886 3.634050 3.925241 25 H 3.501345 2.728915 1.956111 3.231730 3.920532 26 H 4.712099 4.425776 3.224935 1.947509 2.701187 27 H 4.504557 5.549404 5.177510 4.509947 3.218290 28 H 3.690254 5.033639 6.016123 6.302650 5.252670 29 H 4.277061 5.473806 6.624559 6.408888 5.405048 6 7 8 9 10 6 C 0.000000 7 O 4.380398 0.000000 8 O 4.784187 2.716291 0.000000 9 O 2.975749 4.284600 3.638507 0.000000 10 O 2.978516 5.480132 4.196695 2.806434 0.000000 11 O 2.486078 2.271253 2.966787 3.481559 3.702542 12 O 1.425110 4.867650 5.755007 4.367106 4.146582 13 P 5.022088 1.612816 4.287861 5.547256 6.714654 14 O 6.430635 2.595539 5.081780 6.613817 8.018483 15 O 4.329090 2.534128 5.100339 5.231655 6.596774 16 O 5.142716 2.531078 4.701079 6.272739 6.784097 17 H 2.881991 2.063428 3.374900 2.740646 4.464755 18 H 4.518432 2.673840 2.081841 2.608211 4.549371 19 H 4.247442 4.506304 2.554388 2.088691 2.630377 20 H 3.495344 4.113184 2.526507 3.320601 2.084303 21 H 2.112052 4.258926 4.182895 4.015750 2.802565 22 H 1.098857 5.320075 5.300386 3.002340 2.496425 23 H 1.096352 4.083251 4.735690 2.503839 3.513006 24 H 5.152858 2.182285 0.972717 4.337274 4.979775 25 H 3.902552 4.666121 3.905636 0.969103 3.566302 26 H 3.292705 5.946796 4.691916 3.736612 0.969963 27 H 1.950708 5.502614 6.524588 4.713615 4.743921 28 H 5.126012 3.219424 5.839396 5.863900 7.452964 29 H 6.094056 3.271214 5.427574 7.207878 7.723995 11 12 13 14 15 11 O 0.000000 12 O 2.983725 0.000000 13 P 3.126741 5.087329 0.000000 14 O 4.531855 6.522419 1.477133 0.000000 15 O 3.242321 4.228039 1.619118 2.607520 0.000000 16 O 3.113505 4.918836 1.610601 2.601656 2.564058 17 H 2.071926 3.634270 2.912459 4.040563 2.523948 18 H 3.367294 5.628732 4.156071 4.824300 4.497941 19 H 3.852321 5.589351 6.052727 7.025295 6.273304 20 H 2.626699 4.466445 5.436749 6.653193 5.788046 21 H 2.001911 2.411281 4.987019 6.433013 4.886916 22 H 3.389381 2.098510 6.082647 7.477045 5.399437 23 H 2.700128 2.096715 4.716310 6.018795 3.862712 24 H 2.993342 5.946153 3.638944 4.306836 4.695271 25 H 4.260501 5.270459 5.966176 6.873191 5.693489 26 H 3.983099 4.207523 7.092625 8.445827 7.014981 27 H 3.811080 0.968620 5.608960 6.981673 4.515500 28 H 4.191924 4.995877 2.135854 2.578388 0.971500 29 H 4.073308 5.789786 2.134850 2.590368 3.167956 16 17 18 19 20 16 O 0.000000 17 H 3.841327 0.000000 18 H 5.166062 2.399211 0.000000 19 H 6.577421 3.855876 2.569466 0.000000 20 H 5.361565 3.908806 3.699559 2.392075 0.000000 21 H 4.562745 3.717068 4.865777 4.269068 2.386900 22 H 6.198429 3.752522 5.038747 4.241960 3.664856 23 H 5.171222 2.234582 4.003551 4.170671 3.973218 24 H 4.026445 3.434405 2.449637 3.501885 3.188678 25 H 6.861984 3.217259 2.524043 2.239587 4.021297 26 H 6.944468 5.093490 5.329032 3.439251 2.269024 27 H 5.568358 4.062740 6.154180 6.185500 5.306365 28 H 3.221077 3.202152 5.031041 6.999938 6.697293 29 H 0.971337 4.728814 5.939994 7.452163 6.227156 21 22 23 24 25 21 H 0.000000 22 H 2.554618 0.000000 23 H 3.026646 1.768173 0.000000 24 H 4.468770 5.818595 5.081438 0.000000 25 H 4.957470 3.906066 3.304335 4.615121 0.000000 26 H 2.630594 2.786264 4.050398 5.407621 4.527615 27 H 3.348736 2.386352 2.297667 6.728326 5.552218 28 H 5.837266 6.166896 4.544565 5.397955 6.221229 29 H 5.458986 7.152724 6.114451 4.658168 7.762250 26 27 28 29 26 H 0.000000 27 H 4.860164 0.000000 28 H 7.914608 5.149587 0.000000 29 H 7.856930 6.404747 3.614331 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 6 0 0.178454 -0.471889 0.299808 2 6 0 -0.691360 -1.738772 0.343102 3 6 0 -2.172896 -1.329017 0.432341 4 6 0 -2.487499 -0.349795 -0.697314 5 6 0 -1.545865 0.877438 -0.688512 6 6 0 -1.814990 1.910855 0.404237 7 8 0 1.503294 -0.920804 0.006011 8 8 0 -0.524178 -2.532080 -0.813373 9 8 0 -2.431679 -0.702385 1.687106 10 8 0 -3.861401 0.005340 -0.621810 11 8 0 -0.182895 0.413689 -0.725073 12 8 0 -1.200455 3.126834 -0.013713 13 15 0 2.819768 0.009957 0.047921 14 8 0 4.058061 -0.708358 0.412031 15 8 0 2.403202 1.197420 1.066718 16 8 0 2.841388 0.695614 -1.409283 17 1 0 0.179404 0.022345 1.277043 18 1 0 -0.417343 -2.301343 1.252882 19 1 0 -2.801974 -2.218994 0.299514 20 1 0 -2.273112 -0.898820 -1.623886 21 1 0 -1.659468 1.407788 -1.641124 22 1 0 -2.904074 2.016752 0.505081 23 1 0 -1.429295 1.570362 1.372375 24 1 0 0.421248 -2.501081 -1.040062 25 1 0 -2.497231 -1.396513 2.360196 26 1 0 -4.098175 0.438943 -1.456528 27 1 0 -1.293396 3.765776 0.708326 28 1 0 3.089667 1.271467 1.750161 29 1 0 3.749467 0.678894 -1.753681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7786184 0.3205971 0.2674860 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.1147733000 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) = -1254.84170804 A.U. after 11 cycles Convg = 0.4505D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000444661 RMS 0.000093393 Step number 30 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.14D+00 RLast= 8.49D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00142 0.00216 0.00253 0.00323 0.00457 Eigenvalues --- 0.00602 0.00992 0.01145 0.01223 0.01400 Eigenvalues --- 0.02259 0.03124 0.03431 0.04412 0.04653 Eigenvalues --- 0.04940 0.05206 0.05389 0.05493 0.05696 Eigenvalues --- 0.05966 0.06022 0.06261 0.06625 0.06858 Eigenvalues --- 0.07064 0.07336 0.07595 0.09560 0.10157 Eigenvalues --- 0.11032 0.12027 0.12199 0.13710 0.14542 Eigenvalues --- 0.14756 0.15474 0.15814 0.16002 0.16096 Eigenvalues --- 0.16162 0.16458 0.16892 0.17972 0.18379 Eigenvalues --- 0.19066 0.19948 0.21979 0.22676 0.22739 Eigenvalues --- 0.24265 0.24587 0.26563 0.26816 0.27478 Eigenvalues --- 0.28069 0.29550 0.34177 0.34299 0.34426 Eigenvalues --- 0.34459 0.34495 0.34701 0.35376 0.37403 Eigenvalues --- 0.39865 0.41413 0.41568 0.41757 0.45090 Eigenvalues --- 0.50125 0.51137 0.51361 0.51422 0.52770 Eigenvalues --- 0.59093 0.69010 0.73122 0.79171 0.97162 Eigenvalues --- 1.016171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.74519 -0.47781 -0.49816 -0.53718 0.89714 DIIS coeff's: 0.06158 -0.65680 0.46691 -0.33825 0.34769 DIIS coeff's: -0.11876 -0.05790 0.16159 0.02423 -0.03611 DIIS coeff's: -0.04018 0.05682 Cosine: 0.603 > 0.500 Length: 1.608 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01232160 RMS(Int)= 0.00012288 Iteration 2 RMS(Cart)= 0.00013039 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90517 -0.00020 -0.00064 -0.00004 -0.00068 2.90449 R2 2.70108 0.00013 -0.00022 0.00028 0.00006 2.70114 R3 2.64912 0.00008 0.00032 -0.00001 0.00031 2.64943 R4 2.06945 -0.00008 -0.00007 -0.00009 -0.00016 2.06929 R5 2.90969 0.00018 0.00083 -0.00007 0.00077 2.91046 R6 2.66895 0.00044 0.00124 0.00010 0.00133 2.67028 R7 2.08665 -0.00011 -0.00080 -0.00005 -0.00085 2.08579 R8 2.88700 -0.00010 0.00002 -0.00023 -0.00022 2.88678 R9 2.69514 0.00007 0.00038 0.00005 0.00043 2.69557 R10 2.07478 0.00001 -0.00018 -0.00000 -0.00018 2.07460 R11 2.92319 -0.00002 -0.00017 0.00025 0.00008 2.92327 R12 2.68542 -0.00000 -0.00021 0.00012 -0.00009 2.68533 R13 2.07520 -0.00000 0.00022 -0.00007 0.00014 2.07534 R14 2.88731 -0.00001 0.00011 0.00013 0.00024 2.88755 R15 2.72153 -0.00011 -0.00048 -0.00008 -0.00056 2.72096 R16 2.07151 0.00001 0.00013 -0.00000 0.00013 2.07164 R17 2.69307 0.00003 -0.00022 0.00026 0.00004 2.69311 R18 2.07654 0.00001 0.00006 0.00004 0.00009 2.07663 R19 2.07181 -0.00001 0.00002 -0.00014 -0.00013 2.07168 R20 3.04778 -0.00043 -0.00326 -0.00017 -0.00344 3.04435 R21 1.83817 -0.00015 -0.00089 0.00007 -0.00082 1.83735 R22 1.83134 -0.00004 -0.00023 -0.00006 -0.00030 1.83104 R23 1.83296 -0.00004 0.00000 0.00000 0.00000 1.83297 R24 1.83043 -0.00003 -0.00006 -0.00005 -0.00011 1.83032 R25 2.79138 0.00020 0.00039 -0.00004 0.00035 2.79172 R26 3.05969 -0.00020 0.00142 -0.00003 0.00139 3.06108 R27 3.04360 -0.00017 -0.00062 -0.00016 -0.00078 3.04281 R28 1.83587 0.00007 0.00001 -0.00001 0.00000 1.83587 R29 1.83556 0.00031 0.00059 -0.00015 0.00044 1.83600 A1 1.84564 -0.00001 0.00081 0.00074 0.00154 1.84717 A2 1.97722 0.00002 -0.00070 -0.00052 -0.00119 1.97603 A3 1.92546 0.00003 0.00003 -0.00008 -0.00004 1.92542 A4 1.86194 -0.00010 -0.00037 -0.00031 -0.00070 1.86124 A5 1.90113 0.00007 0.00038 0.00006 0.00044 1.90158 A6 1.94714 -0.00000 -0.00009 0.00016 0.00007 1.94721 A7 1.90364 -0.00008 -0.00092 -0.00005 -0.00094 1.90270 A8 1.95287 -0.00005 -0.00078 0.00024 -0.00055 1.95232 A9 1.87826 0.00006 0.00039 0.00050 0.00087 1.87914 A10 1.88687 0.00015 0.00083 0.00008 0.00092 1.88778 A11 1.90351 -0.00002 -0.00009 -0.00013 -0.00022 1.90329 A12 1.93811 -0.00006 0.00052 -0.00065 -0.00012 1.93799 A13 1.90272 -0.00000 -0.00058 0.00032 -0.00023 1.90248 A14 1.92038 0.00003 -0.00042 -0.00016 -0.00059 1.91979 A15 1.90560 0.00000 -0.00008 0.00011 0.00002 1.90561 A16 1.90875 -0.00000 0.00053 0.00006 0.00059 1.90934 A17 1.88822 -0.00003 0.00006 0.00002 0.00007 1.88829 A18 1.93759 0.00000 0.00047 -0.00033 0.00015 1.93774 A19 1.95946 0.00001 -0.00039 -0.00016 -0.00053 1.95893 A20 1.89651 -0.00002 -0.00059 0.00006 -0.00053 1.89598 A21 1.83718 -0.00002 0.00021 -0.00004 0.00017 1.83735 A22 1.97138 0.00001 0.00057 0.00009 0.00065 1.97203 A23 1.85731 -0.00001 0.00004 0.00004 0.00008 1.85739 A24 1.93748 0.00002 0.00016 -0.00001 0.00015 1.93763 A25 2.01911 -0.00007 0.00007 -0.00005 0.00002 2.01913 A26 1.89704 -0.00001 0.00007 -0.00014 -0.00006 1.89698 A27 1.89210 0.00001 -0.00033 0.00017 -0.00016 1.89194 A28 1.98521 0.00008 0.00011 0.00014 0.00025 1.98546 A29 1.85046 0.00001 -0.00018 0.00000 -0.00017 1.85029 A30 1.80473 -0.00001 0.00022 -0.00011 0.00011 1.80484 A31 1.86649 0.00000 -0.00065 0.00042 -0.00023 1.86626 A32 1.88114 -0.00003 0.00057 -0.00035 0.00022 1.88137 A33 1.93856 0.00001 -0.00004 0.00026 0.00023 1.93879 A34 1.95204 -0.00000 -0.00000 -0.00032 -0.00032 1.95171 A35 1.95225 0.00001 0.00033 -0.00003 0.00030 1.95255 A36 1.87293 0.00001 -0.00019 -0.00000 -0.00019 1.87274 A37 2.17728 0.00005 0.00228 -0.00015 0.00214 2.17942 A38 1.86291 0.00033 0.00308 -0.00033 0.00275 1.86566 A39 1.88455 -0.00001 0.00049 0.00005 0.00054 1.88509 A40 1.87758 -0.00001 0.00006 -0.00006 0.00000 1.87758 A41 2.01397 -0.00002 -0.00050 -0.00005 -0.00051 2.01345 A42 1.87848 0.00001 0.00044 0.00015 0.00059 1.87907 A43 1.99330 0.00011 0.00177 -0.00012 0.00166 1.99496 A44 1.80246 0.00010 -0.00036 0.00087 0.00050 1.80296 A45 1.80609 -0.00026 -0.00092 -0.00036 -0.00129 1.80480 A46 2.00118 -0.00013 -0.00127 -0.00040 -0.00162 1.99956 A47 2.00291 0.00013 0.00106 0.00015 0.00123 2.00414 A48 1.83437 0.00004 -0.00056 -0.00009 -0.00065 1.83372 A49 1.89311 0.00005 -0.00013 -0.00063 -0.00075 1.89236 A50 1.90288 0.00013 0.00250 -0.00050 0.00200 1.90488 D1 -2.98604 0.00005 -0.00219 -0.00025 -0.00244 -2.98848 D2 -0.89931 0.00015 -0.00223 -0.00003 -0.00225 -0.90157 D3 1.23439 0.00009 -0.00180 -0.00035 -0.00216 1.23223 D4 -0.95290 -0.00007 -0.00251 -0.00044 -0.00296 -0.95586 D5 1.13383 0.00003 -0.00255 -0.00022 -0.00277 1.13106 D6 -3.01565 -0.00003 -0.00213 -0.00054 -0.00268 -3.01833 D7 1.24407 -0.00004 -0.00313 -0.00069 -0.00382 1.24025 D8 -2.95238 0.00006 -0.00317 -0.00047 -0.00363 -2.95601 D9 -0.81868 -0.00000 -0.00275 -0.00079 -0.00353 -0.82221 D10 -2.99195 -0.00005 0.01951 -0.00129 0.01824 -2.97371 D11 1.18143 -0.00001 0.02011 -0.00091 0.01918 1.20061 D12 -0.92264 0.00001 0.02023 -0.00096 0.01926 -0.90338 D13 1.01143 0.00012 0.00185 0.00105 0.00290 1.01434 D14 3.03494 0.00006 0.00222 0.00147 0.00370 3.03864 D15 -1.17393 0.00008 0.00241 0.00143 0.00384 -1.17008 D16 0.92329 0.00004 0.00208 0.00003 0.00212 0.92541 D17 -1.16987 0.00002 0.00204 -0.00014 0.00190 -1.16797 D18 2.98276 -0.00000 0.00177 0.00030 0.00208 2.98484 D19 -1.20388 0.00005 0.00307 -0.00028 0.00279 -1.20110 D20 2.98614 0.00003 0.00303 -0.00046 0.00257 2.98871 D21 0.85559 0.00001 0.00276 -0.00001 0.00275 0.85834 D22 2.97012 0.00004 0.00198 0.00053 0.00251 2.97263 D23 0.87696 0.00003 0.00193 0.00035 0.00229 0.87925 D24 -1.25359 0.00001 0.00167 0.00080 0.00247 -1.25112 D25 0.68149 0.00010 0.04251 -0.00029 0.04220 0.72369 D26 2.77805 0.00007 0.04143 -0.00014 0.04131 2.81937 D27 -1.41763 0.00010 0.04219 -0.00064 0.04155 -1.37608 D28 -0.96561 -0.00000 -0.00083 0.00045 -0.00038 -0.96599 D29 3.12427 -0.00001 -0.00085 0.00041 -0.00045 3.12382 D30 1.04778 -0.00002 -0.00085 0.00040 -0.00045 1.04733 D31 1.13472 0.00004 -0.00138 0.00049 -0.00089 1.13383 D32 -1.05859 0.00003 -0.00140 0.00044 -0.00095 -1.05954 D33 -3.13508 0.00002 -0.00140 0.00044 -0.00096 -3.13604 D34 -3.03600 0.00002 -0.00044 0.00013 -0.00031 -3.03631 D35 1.05388 0.00001 -0.00046 0.00009 -0.00038 1.05351 D36 -1.02260 0.00000 -0.00046 0.00008 -0.00038 -1.02299 D37 -1.35543 -0.00004 -0.02254 -0.00396 -0.02649 -1.38192 D38 2.83826 -0.00006 -0.02190 -0.00430 -0.02621 2.81205 D39 0.75603 -0.00002 -0.02262 -0.00415 -0.02677 0.72927 D40 -1.29974 -0.00002 -0.00009 -0.00023 -0.00031 -1.30004 D41 0.95831 0.00001 0.00020 -0.00020 0.00000 0.95831 D42 2.90868 -0.00000 0.00033 -0.00032 0.00001 2.90869 D43 0.85213 -0.00003 -0.00073 -0.00020 -0.00093 0.85120 D44 3.11018 0.00000 -0.00045 -0.00018 -0.00062 3.10955 D45 -1.22264 -0.00001 -0.00032 -0.00029 -0.00061 -1.22325 D46 2.98230 -0.00000 -0.00016 -0.00012 -0.00029 2.98201 D47 -1.04284 0.00003 0.00012 -0.00010 0.00002 -1.04282 D48 0.90753 0.00002 0.00026 -0.00022 0.00004 0.90757 D49 -2.89787 0.00003 -0.01030 0.00191 -0.00838 -2.90626 D50 1.19898 0.00002 -0.00975 0.00201 -0.00775 1.19123 D51 -0.88551 0.00002 -0.01030 0.00190 -0.00840 -0.89392 D52 -2.79722 0.00002 0.00137 0.00050 0.00187 -2.79534 D53 -0.69569 0.00000 0.00132 0.00016 0.00149 -0.69420 D54 1.35135 -0.00000 0.00141 0.00010 0.00151 1.35287 D55 1.27156 0.00003 0.00110 0.00061 0.00171 1.27327 D56 -2.91010 0.00002 0.00105 0.00028 0.00132 -2.90878 D57 -0.86306 0.00001 0.00114 0.00022 0.00135 -0.86171 D58 -0.69967 -0.00000 0.00088 0.00068 0.00156 -0.69811 D59 1.40186 -0.00002 0.00083 0.00035 0.00117 1.40303 D60 -2.83428 -0.00002 0.00091 0.00028 0.00120 -2.83308 D61 -0.97878 -0.00001 -0.00057 -0.00081 -0.00138 -0.98016 D62 1.29792 -0.00006 -0.00031 -0.00088 -0.00120 1.29672 D63 -2.98671 -0.00002 -0.00033 -0.00089 -0.00122 -2.98794 D64 -3.05098 0.00002 0.02059 0.00211 0.02270 -3.02829 D65 1.17659 0.00005 0.02030 0.00245 0.02275 1.19934 D66 -0.92496 0.00004 0.02031 0.00269 0.02301 -0.90195 D67 2.60835 0.00003 -0.00618 0.00208 -0.00414 2.60421 D68 0.42366 0.00006 -0.00552 0.00202 -0.00347 0.42018 D69 -1.48537 0.00007 -0.00446 0.00194 -0.00251 -1.48788 D70 2.23121 0.00002 0.00011 -0.00314 -0.00302 2.22819 D71 0.05163 -0.00011 -0.00109 -0.00338 -0.00449 0.04714 D72 -2.16414 -0.00021 -0.00124 -0.00324 -0.00447 -2.16861 D73 -2.38411 -0.00013 -0.00478 -0.00311 -0.00787 -2.39198 D74 -0.20084 -0.00010 -0.00253 -0.00343 -0.00596 -0.20679 D75 2.01388 -0.00015 -0.00378 -0.00391 -0.00772 2.00616 Item Value Threshold Converged? Maximum Force 0.000445 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.049472 0.010000 NO RMS Displacement 0.012328 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536991 0.000000 3 C 2.505410 1.540149 0.000000 4 C 2.848927 2.497597 1.527620 0.000000 5 C 2.401729 2.938662 2.552504 1.546925 0.000000 6 C 3.107457 3.819217 3.259401 2.603277 1.528027 7 O 1.429383 2.367373 3.724042 4.093572 3.606808 8 O 2.444660 1.413051 2.392803 2.937379 3.559589 9 O 2.962381 2.430895 1.426436 2.411584 2.986889 10 O 4.170596 3.744430 2.395820 1.421016 2.475745 11 O 1.402020 2.455007 2.886498 2.427680 1.439871 12 O 3.866972 4.905690 4.582333 3.769401 2.373617 13 P 2.696586 3.931832 5.182559 5.377829 4.518949 14 O 3.888388 4.855983 6.258229 6.652224 5.933194 15 O 2.886134 4.321905 5.261218 5.432295 4.347584 16 O 3.372417 4.640195 5.719794 5.490783 4.458078 17 H 1.095022 2.174909 2.838314 3.336652 2.749340 18 H 2.147158 1.103754 2.167959 3.448955 3.891832 19 H 3.454166 2.165292 1.097831 2.141489 3.484128 20 H 3.146036 2.660014 2.103223 1.098222 2.135310 21 H 3.267678 3.843221 3.471320 2.159942 1.096263 22 H 3.965678 4.361529 3.424589 2.686861 2.137467 23 H 2.810501 3.544084 3.138083 3.016030 2.177603 24 H 2.460623 1.934054 3.213005 3.655303 3.952138 25 H 3.515017 2.741785 1.956563 3.228893 3.923418 26 H 4.710687 4.426334 3.225287 1.947467 2.698296 27 H 4.493529 5.542572 5.175090 4.511491 3.217487 28 H 3.689026 5.023098 6.006151 6.307034 5.266197 29 H 4.278719 5.482560 6.634090 6.424377 5.413408 6 7 8 9 10 6 C 0.000000 7 O 4.378267 0.000000 8 O 4.783259 2.718689 0.000000 9 O 2.975325 4.282481 3.640042 0.000000 10 O 2.978944 5.480914 4.196609 2.807018 0.000000 11 O 2.486140 2.270820 2.963784 3.480304 3.702536 12 O 1.425133 4.866213 5.753695 4.366950 4.146231 13 P 5.023172 1.610998 4.291950 5.538959 6.720105 14 O 6.432693 2.595525 5.081902 6.603990 8.021193 15 O 4.335985 2.533786 5.102335 5.217283 6.603054 16 O 5.138557 2.528036 4.716691 6.269047 6.797299 17 H 2.878915 2.063712 3.375134 2.735082 4.461415 18 H 4.519522 2.674514 2.082021 2.608632 4.548768 19 H 4.247055 4.507964 2.557270 2.088920 2.629539 20 H 3.495594 4.115903 2.525383 3.321233 2.084427 21 H 2.112081 4.258800 4.180313 4.015573 2.803363 22 H 1.098906 5.318090 5.299565 3.001487 2.496665 23 H 1.096285 4.080150 4.735970 2.504129 3.514108 24 H 5.176047 2.197229 0.972282 4.342179 4.998781 25 H 3.905252 4.682532 3.916502 0.968946 3.554614 26 H 3.287228 5.947249 4.693831 3.735857 0.969965 27 H 1.951085 5.486757 6.517352 4.710788 4.751031 28 H 5.134592 3.217484 5.835590 5.843990 7.455806 29 H 6.088975 3.271773 5.447628 7.205417 7.738765 11 12 13 14 15 11 O 0.000000 12 O 2.984642 0.000000 13 P 3.136878 5.092746 0.000000 14 O 4.540184 6.530223 1.477317 0.000000 15 O 3.261078 4.246025 1.619855 2.606954 0.000000 16 O 3.122220 4.912589 1.610187 2.602473 2.563678 17 H 2.072052 3.633860 2.906537 4.037969 2.514881 18 H 3.366734 5.630700 4.148173 4.813519 4.484190 19 H 3.851589 5.588981 6.052533 7.021168 6.268062 20 H 2.626585 4.466141 5.447916 6.660554 5.801108 21 H 2.001789 2.410394 4.999688 6.444065 4.909438 22 H 3.389370 2.098346 6.083367 7.477965 5.403770 23 H 2.700008 2.096892 4.710483 6.015056 3.857722 24 H 3.021151 5.973406 3.658185 4.311854 4.714134 25 H 4.269756 5.275423 5.974595 6.881102 5.693182 26 H 3.981195 4.200380 7.099890 8.450847 7.023750 27 H 3.803872 0.968561 5.593511 6.968781 4.508210 28 H 4.209465 5.019518 2.135994 2.576407 0.971501 29 H 4.082087 5.781240 2.136025 2.594072 3.165688 16 17 18 19 20 16 O 0.000000 17 H 3.831099 0.000000 18 H 5.165789 2.400590 0.000000 19 H 6.588584 3.852982 2.568363 0.000000 20 H 5.384027 3.907583 3.698560 2.392327 0.000000 21 H 4.577431 3.715470 4.865421 4.268848 2.386940 22 H 6.196923 3.748341 5.039075 4.240906 3.665003 23 H 5.158911 2.230921 4.005863 4.171261 3.974166 24 H 4.067919 3.446395 2.435510 3.503896 3.212630 25 H 6.873208 3.231061 2.541999 2.232650 4.019400 26 H 6.959925 5.088149 5.329104 3.441556 2.271880 27 H 5.541188 4.048687 6.147329 6.184396 5.307554 28 H 3.221987 3.193271 5.009874 6.987502 6.706525 29 H 0.971570 4.720183 5.942741 7.466577 6.252209 21 22 23 24 25 21 H 0.000000 22 H 2.555328 0.000000 23 H 3.026620 1.768033 0.000000 24 H 4.499818 5.840310 5.099457 0.000000 25 H 4.958688 3.901710 3.312160 4.624627 0.000000 26 H 2.627805 2.780056 4.046209 5.432716 4.516143 27 H 3.350979 2.394876 2.290920 6.744983 5.553595 28 H 5.860352 6.171782 4.540998 5.407106 6.214651 29 H 5.473363 7.150398 6.101332 4.701775 7.775620 26 27 28 29 26 H 0.000000 27 H 4.862569 0.000000 28 H 7.920885 5.148587 0.000000 29 H 7.874165 6.374065 3.613509 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 6 0 0.178724 -0.470490 0.289394 2 6 0 -0.689039 -1.738201 0.336699 3 6 0 -2.170476 -1.328886 0.436015 4 6 0 -2.493058 -0.350852 -0.692263 5 6 0 -1.551668 0.876649 -0.690027 6 6 0 -1.814381 1.910844 0.403722 7 8 0 1.503575 -0.915653 -0.010167 8 8 0 -0.527579 -2.529866 -0.822571 9 8 0 -2.420010 -0.701561 1.692565 10 8 0 -3.866685 0.003041 -0.607439 11 8 0 -0.189152 0.413229 -0.734993 12 8 0 -1.204751 3.127230 -0.020257 13 15 0 2.821334 0.009221 0.048432 14 8 0 4.057587 -0.715849 0.406786 15 8 0 2.406050 1.184559 1.082864 16 8 0 2.846767 0.714997 -1.398612 17 1 0 0.182211 0.024565 1.266114 18 1 0 -0.409441 -2.301864 1.243553 19 1 0 -2.800051 -2.219148 0.308336 20 1 0 -2.284440 -0.900387 -1.619939 21 1 0 -1.671577 1.406425 -1.642263 22 1 0 -2.902873 2.015598 0.512389 23 1 0 -1.421451 1.572014 1.369455 24 1 0 0.421336 -2.530406 -1.034448 25 1 0 -2.504505 -1.396305 2.362675 26 1 0 -4.107719 0.442707 -1.437757 27 1 0 -1.274630 3.760759 0.709037 28 1 0 3.089941 1.244364 1.770274 29 1 0 3.756150 0.707977 -1.740552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784992 0.3202461 0.2673015 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.7739583781 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) = -1254.84171000 A.U. after 11 cycles Convg = 0.4873D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000358734 RMS 0.000074345 Step number 31 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.72D-01 RLast= 1.03D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00188 0.00255 0.00303 0.00478 Eigenvalues --- 0.00623 0.00989 0.01131 0.01221 0.01399 Eigenvalues --- 0.02266 0.03114 0.03413 0.04376 0.04652 Eigenvalues --- 0.04936 0.05180 0.05363 0.05489 0.05692 Eigenvalues --- 0.05960 0.06005 0.06265 0.06564 0.06851 Eigenvalues --- 0.07055 0.07340 0.07498 0.09539 0.10143 Eigenvalues --- 0.11030 0.11749 0.12121 0.13740 0.14451 Eigenvalues --- 0.14755 0.15483 0.15807 0.15920 0.16042 Eigenvalues --- 0.16109 0.16402 0.16687 0.17990 0.18490 Eigenvalues --- 0.19100 0.19910 0.21976 0.22428 0.22715 Eigenvalues --- 0.23812 0.24549 0.26302 0.26832 0.27319 Eigenvalues --- 0.28067 0.29209 0.34173 0.34295 0.34425 Eigenvalues --- 0.34453 0.34473 0.34703 0.35375 0.37201 Eigenvalues --- 0.39908 0.41400 0.41549 0.41744 0.44379 Eigenvalues --- 0.48872 0.51140 0.51361 0.51417 0.51654 Eigenvalues --- 0.58309 0.70181 0.71937 0.77078 0.97216 Eigenvalues --- 1.007191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.60886 0.96409 -0.93863 0.36568 Cosine: 0.995 > 0.500 Length: 1.049 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02020968 RMS(Int)= 0.00020343 Iteration 2 RMS(Cart)= 0.00043207 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90449 -0.00013 -0.00007 0.00007 -0.00001 2.90448 R2 2.70114 0.00006 0.00025 0.00022 0.00046 2.70161 R3 2.64943 0.00007 -0.00023 0.00003 -0.00020 2.64923 R4 2.06929 -0.00005 0.00006 0.00005 0.00012 2.06941 R5 2.91046 -0.00014 -0.00027 0.00027 0.00000 2.91046 R6 2.67028 -0.00024 -0.00062 0.00007 -0.00056 2.66972 R7 2.08579 0.00009 0.00029 0.00007 0.00036 2.08615 R8 2.88678 0.00002 0.00011 0.00013 0.00023 2.88701 R9 2.69557 -0.00007 -0.00025 0.00000 -0.00025 2.69532 R10 2.07460 -0.00000 0.00004 0.00007 0.00010 2.07470 R11 2.92327 0.00007 -0.00007 -0.00007 -0.00014 2.92313 R12 2.68533 0.00001 -0.00007 -0.00001 -0.00009 2.68524 R13 2.07534 -0.00003 0.00004 -0.00005 -0.00001 2.07533 R14 2.88755 -0.00001 -0.00006 -0.00008 -0.00014 2.88741 R15 2.72096 -0.00007 0.00006 -0.00001 0.00005 2.72101 R16 2.07164 -0.00001 0.00001 -0.00004 -0.00002 2.07161 R17 2.69311 0.00001 -0.00017 0.00005 -0.00012 2.69299 R18 2.07663 0.00000 0.00002 0.00004 0.00005 2.07669 R19 2.07168 -0.00001 0.00001 -0.00006 -0.00004 2.07164 R20 3.04435 0.00031 -0.00023 0.00110 0.00086 3.04521 R21 1.83735 0.00009 0.00027 0.00006 0.00033 1.83768 R22 1.83104 -0.00001 0.00006 0.00009 0.00015 1.83119 R23 1.83297 -0.00002 0.00006 -0.00006 0.00001 1.83298 R24 1.83032 -0.00002 0.00001 -0.00004 -0.00002 1.83029 R25 2.79172 0.00002 -0.00006 -0.00033 -0.00038 2.79134 R26 3.06108 -0.00036 0.00002 0.00108 0.00110 3.06218 R27 3.04281 0.00001 -0.00030 -0.00025 -0.00054 3.04227 R28 1.83587 0.00005 0.00007 -0.00001 0.00006 1.83593 R29 1.83600 0.00004 0.00016 -0.00019 -0.00002 1.83598 A1 1.84717 -0.00017 -0.00090 -0.00010 -0.00100 1.84617 A2 1.97603 0.00004 0.00047 -0.00001 0.00046 1.97649 A3 1.92542 0.00004 0.00030 0.00008 0.00038 1.92580 A4 1.86124 0.00004 0.00021 0.00101 0.00122 1.86246 A5 1.90158 0.00005 -0.00054 -0.00066 -0.00120 1.90038 A6 1.94721 -0.00001 0.00033 -0.00031 0.00002 1.94723 A7 1.90270 0.00002 0.00011 0.00022 0.00033 1.90303 A8 1.95232 0.00004 0.00043 -0.00042 0.00002 1.95234 A9 1.87914 -0.00001 -0.00021 0.00014 -0.00007 1.87907 A10 1.88778 -0.00014 -0.00040 0.00004 -0.00036 1.88743 A11 1.90329 0.00003 0.00004 -0.00007 -0.00003 1.90325 A12 1.93799 0.00005 0.00003 0.00009 0.00012 1.93810 A13 1.90248 0.00003 0.00005 0.00034 0.00038 1.90287 A14 1.91979 -0.00006 0.00006 0.00021 0.00027 1.92006 A15 1.90561 0.00001 -0.00021 0.00017 -0.00005 1.90557 A16 1.90934 -0.00001 -0.00017 -0.00012 -0.00029 1.90906 A17 1.88829 0.00001 0.00008 -0.00027 -0.00019 1.88810 A18 1.93774 0.00001 0.00020 -0.00032 -0.00013 1.93761 A19 1.95893 -0.00001 0.00019 0.00010 0.00028 1.95921 A20 1.89598 0.00001 -0.00002 0.00009 0.00007 1.89605 A21 1.83735 0.00001 -0.00019 -0.00002 -0.00021 1.83715 A22 1.97203 0.00000 0.00013 -0.00025 -0.00012 1.97191 A23 1.85739 -0.00001 -0.00008 -0.00003 -0.00011 1.85728 A24 1.93763 0.00000 -0.00006 0.00013 0.00008 1.93771 A25 2.01913 -0.00004 0.00005 0.00010 0.00015 2.01929 A26 1.89698 -0.00004 0.00013 -0.00052 -0.00038 1.89659 A27 1.89194 0.00001 0.00002 0.00012 0.00014 1.89207 A28 1.98546 0.00008 -0.00007 -0.00005 -0.00013 1.98533 A29 1.85029 -0.00001 0.00004 0.00020 0.00024 1.85053 A30 1.80484 -0.00000 -0.00020 0.00021 0.00001 1.80485 A31 1.86626 0.00001 -0.00022 0.00019 -0.00004 1.86623 A32 1.88137 -0.00001 0.00017 -0.00025 -0.00008 1.88128 A33 1.93879 0.00001 -0.00015 0.00010 -0.00005 1.93874 A34 1.95171 0.00000 0.00023 -0.00008 0.00014 1.95186 A35 1.95255 -0.00002 0.00004 0.00012 0.00015 1.95271 A36 1.87274 0.00001 -0.00005 -0.00008 -0.00013 1.87261 A37 2.17942 -0.00002 -0.00069 -0.00178 -0.00247 2.17695 A38 1.86566 -0.00035 -0.00095 -0.00034 -0.00129 1.86436 A39 1.88509 -0.00001 -0.00036 0.00018 -0.00018 1.88491 A40 1.87758 -0.00001 0.00010 -0.00019 -0.00009 1.87750 A41 2.01345 -0.00004 -0.00004 -0.00010 -0.00014 2.01332 A42 1.87907 -0.00002 -0.00013 0.00020 0.00007 1.87914 A43 1.99496 -0.00003 -0.00079 -0.00339 -0.00418 1.99078 A44 1.80296 0.00013 -0.00064 0.00191 0.00127 1.80423 A45 1.80480 -0.00010 0.00029 0.00302 0.00331 1.80811 A46 1.99956 -0.00006 0.00064 -0.00071 -0.00006 1.99950 A47 2.00414 0.00004 0.00055 0.00130 0.00185 2.00599 A48 1.83372 0.00002 -0.00015 -0.00169 -0.00184 1.83188 A49 1.89236 0.00006 0.00048 -0.00168 -0.00120 1.89115 A50 1.90488 0.00003 0.00067 -0.00114 -0.00046 1.90442 D1 -2.98848 0.00006 0.00046 -0.00025 0.00021 -2.98827 D2 -0.90157 -0.00007 0.00031 -0.00031 -0.00001 -0.90157 D3 1.23223 0.00001 0.00047 -0.00037 0.00010 1.23234 D4 -0.95586 0.00002 0.00041 0.00090 0.00131 -0.95455 D5 1.13106 -0.00011 0.00025 0.00084 0.00109 1.13215 D6 -3.01833 -0.00002 0.00042 0.00078 0.00120 -3.01712 D7 1.24025 0.00007 0.00145 0.00054 0.00200 1.24225 D8 -2.95601 -0.00006 0.00130 0.00048 0.00178 -2.95423 D9 -0.82221 0.00002 0.00146 0.00043 0.00189 -0.82032 D10 -2.97371 -0.00006 -0.00661 -0.02196 -0.02858 -3.00229 D11 1.20061 -0.00005 -0.00680 -0.02241 -0.02921 1.17139 D12 -0.90338 -0.00008 -0.00702 -0.02226 -0.02928 -0.93266 D13 1.01434 0.00004 -0.00056 0.00072 0.00015 1.01449 D14 3.03864 -0.00012 -0.00127 0.00122 -0.00005 3.03859 D15 -1.17008 -0.00004 -0.00161 0.00087 -0.00074 -1.17082 D16 0.92541 -0.00005 -0.00050 -0.00139 -0.00189 0.92352 D17 -1.16797 -0.00002 -0.00036 -0.00158 -0.00194 -1.16992 D18 2.98484 -0.00001 -0.00050 -0.00142 -0.00193 2.98291 D19 -1.20110 -0.00004 -0.00085 -0.00104 -0.00189 -1.20298 D20 2.98871 -0.00001 -0.00071 -0.00124 -0.00194 2.98677 D21 0.85834 0.00000 -0.00085 -0.00108 -0.00193 0.85641 D22 2.97263 -0.00004 -0.00066 -0.00114 -0.00180 2.97083 D23 0.87925 -0.00001 -0.00052 -0.00133 -0.00185 0.87740 D24 -1.25112 0.00001 -0.00067 -0.00117 -0.00184 -1.25296 D25 0.72369 -0.00010 -0.02565 0.00843 -0.01722 0.70647 D26 2.81937 -0.00014 -0.02551 0.00848 -0.01704 2.80233 D27 -1.37608 -0.00016 -0.02570 0.00847 -0.01723 -1.39331 D28 -0.96599 0.00003 0.00027 0.00056 0.00083 -0.96517 D29 3.12382 0.00003 -0.00002 0.00075 0.00073 3.12455 D30 1.04733 0.00002 0.00016 0.00056 0.00072 1.04805 D31 1.13383 -0.00002 0.00027 0.00095 0.00122 1.13505 D32 -1.05954 -0.00002 -0.00002 0.00114 0.00113 -1.05842 D33 -3.13604 -0.00004 0.00016 0.00095 0.00111 -3.13492 D34 -3.03631 -0.00001 0.00046 0.00032 0.00078 -3.03553 D35 1.05351 -0.00001 0.00017 0.00051 0.00068 1.05419 D36 -1.02299 -0.00002 0.00035 0.00032 0.00067 -1.02232 D37 -1.38192 -0.00000 0.00744 0.00598 0.01342 -1.36850 D38 2.81205 0.00000 0.00745 0.00551 0.01296 2.82501 D39 0.72927 -0.00001 0.00734 0.00612 0.01346 0.74273 D40 -1.30004 -0.00002 -0.00031 0.00112 0.00081 -1.29923 D41 0.95831 0.00002 -0.00025 0.00067 0.00042 0.95873 D42 2.90869 0.00000 -0.00041 0.00072 0.00031 2.90900 D43 0.85120 -0.00002 -0.00009 0.00112 0.00103 0.85223 D44 3.10955 0.00002 -0.00003 0.00067 0.00064 3.11019 D45 -1.22325 0.00000 -0.00019 0.00072 0.00053 -1.22272 D46 2.98201 -0.00002 -0.00013 0.00111 0.00098 2.98299 D47 -1.04282 0.00002 -0.00007 0.00066 0.00059 -1.04223 D48 0.90757 0.00000 -0.00023 0.00071 0.00048 0.90804 D49 -2.90626 0.00003 -0.00173 0.00108 -0.00066 -2.90691 D50 1.19123 0.00004 -0.00205 0.00107 -0.00099 1.19024 D51 -0.89392 0.00005 -0.00201 0.00118 -0.00082 -0.89474 D52 -2.79534 -0.00000 -0.00207 -0.00177 -0.00384 -2.79918 D53 -0.69420 -0.00001 -0.00183 -0.00190 -0.00373 -0.69794 D54 1.35287 0.00000 -0.00188 -0.00209 -0.00397 1.34890 D55 1.27327 0.00001 -0.00224 -0.00107 -0.00331 1.26996 D56 -2.90878 0.00001 -0.00200 -0.00121 -0.00321 -2.91199 D57 -0.86171 0.00002 -0.00205 -0.00140 -0.00345 -0.86515 D58 -0.69811 -0.00002 -0.00198 -0.00142 -0.00340 -0.70151 D59 1.40303 -0.00002 -0.00174 -0.00155 -0.00330 1.39974 D60 -2.83308 -0.00001 -0.00179 -0.00174 -0.00353 -2.83662 D61 -0.98016 -0.00003 0.00054 -0.00138 -0.00084 -0.98100 D62 1.29672 -0.00005 0.00067 -0.00174 -0.00107 1.29566 D63 -2.98794 -0.00003 0.00056 -0.00140 -0.00084 -2.98877 D64 -3.02829 -0.00000 0.00174 0.00190 0.00364 -3.02464 D65 1.19934 0.00000 0.00155 0.00214 0.00368 1.20302 D66 -0.90195 0.00001 0.00143 0.00221 0.00364 -0.89831 D67 2.60421 0.00005 0.01204 0.03603 0.04808 2.65229 D68 0.42018 0.00005 0.01217 0.03760 0.04978 0.46996 D69 -1.48788 0.00002 0.01246 0.03778 0.05023 -1.43765 D70 2.22819 -0.00008 0.00086 -0.03401 -0.03316 2.19503 D71 0.04714 -0.00010 0.00192 -0.03071 -0.02878 0.01836 D72 -2.16861 -0.00013 0.00089 -0.03061 -0.02971 -2.19833 D73 -2.39198 -0.00007 -0.00593 -0.00292 -0.00885 -2.40083 D74 -0.20679 -0.00016 -0.00637 -0.00418 -0.01055 -0.21734 D75 2.00616 -0.00019 -0.00528 -0.00552 -0.01080 1.99536 Item Value Threshold Converged? Maximum Force 0.000359 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.096017 0.010000 NO RMS Displacement 0.020205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536987 0.000000 3 C 2.505703 1.540150 0.000000 4 C 2.848721 2.498038 1.527742 0.000000 5 C 2.401559 2.939030 2.552788 1.546853 0.000000 6 C 3.106530 3.818416 3.259338 2.603278 1.527951 7 O 1.429628 2.366668 3.723830 4.093694 3.607677 8 O 2.444431 1.412757 2.392263 2.938503 3.560958 9 O 2.964117 2.431022 1.426304 2.411336 2.987601 10 O 4.170443 3.744740 2.395943 1.420969 2.475547 11 O 1.401914 2.455289 2.886632 2.427309 1.439899 12 O 3.863161 4.903144 4.581664 3.769928 2.373473 13 P 2.695476 3.933188 5.181935 5.367271 4.505274 14 O 3.894499 4.866095 6.268988 6.645844 5.922520 15 O 2.899502 4.333530 5.278648 5.450085 4.366501 16 O 3.347464 4.619780 5.685334 5.440191 4.400325 17 H 1.095083 2.175230 2.839986 3.337420 2.749510 18 H 2.147244 1.103944 2.168077 3.449338 3.891797 19 H 3.454274 2.165299 1.097885 2.141491 3.484233 20 H 3.145554 2.660715 2.103164 1.098215 2.135159 21 H 3.267579 3.843970 3.471638 2.159970 1.096251 22 H 3.966329 4.362894 3.426895 2.688150 2.137359 23 H 2.810124 3.541794 3.135715 3.014171 2.177481 24 H 2.453170 1.933041 3.209835 3.647499 3.941579 25 H 3.508794 2.735437 1.956382 3.230417 3.922483 26 H 4.710155 4.426768 3.225440 1.947370 2.697575 27 H 4.488007 5.538441 5.173787 4.512075 3.217192 28 H 3.696435 5.026399 6.020413 6.324082 5.287673 29 H 4.257639 5.467199 6.602738 6.371128 5.351546 6 7 8 9 10 6 C 0.000000 7 O 4.378334 0.000000 8 O 4.783453 2.717511 0.000000 9 O 2.975774 4.283778 3.639448 0.000000 10 O 2.979323 5.481044 4.197551 2.806169 0.000000 11 O 2.485997 2.271963 2.964594 3.481715 3.702182 12 O 1.425068 4.863274 5.752798 4.366686 4.148365 13 P 5.015521 1.611456 4.285478 5.546756 6.710268 14 O 6.435488 2.592248 5.072493 6.631849 8.017767 15 O 4.358414 2.535874 5.109173 5.239911 6.623058 16 O 5.083734 2.531471 4.698501 6.238449 6.742524 17 H 2.878092 2.063111 3.374981 2.738713 4.462410 18 H 4.517760 2.673732 2.081993 2.608138 4.548947 19 H 4.247264 4.507175 2.555901 2.088757 2.629862 20 H 3.495553 4.115706 2.527180 3.320913 2.084435 21 H 2.112186 4.260076 4.182550 4.016034 2.803020 22 H 1.098935 5.319275 5.301502 3.004252 2.498236 23 H 1.096262 4.081024 4.734482 2.502175 3.512007 24 H 5.166008 2.190514 0.972457 4.340267 4.991893 25 H 3.904165 4.674390 3.911013 0.969025 3.559992 26 H 3.287134 5.947271 4.695409 3.734993 0.969969 27 H 1.951065 5.481537 6.514973 4.709785 4.754130 28 H 5.166680 3.206868 5.830212 5.868381 7.478207 29 H 6.031135 3.277168 5.431110 7.180236 7.679819 11 12 13 14 15 11 O 0.000000 12 O 2.982500 0.000000 13 P 3.121017 5.076511 0.000000 14 O 4.524099 6.520025 1.477114 0.000000 15 O 3.275890 4.261817 1.620437 2.607232 0.000000 16 O 3.071056 4.849591 1.609900 2.603596 2.562104 17 H 2.072021 3.628941 2.914457 4.062436 2.532001 18 H 3.366957 5.626698 4.159024 4.841335 4.493733 19 H 3.851285 5.588876 6.051719 7.031068 6.284065 20 H 2.625755 4.466667 5.432323 6.642260 5.815141 21 H 2.001809 2.411783 4.979465 6.420538 4.926316 22 H 3.389552 2.098410 6.076955 7.483524 5.427242 23 H 2.701068 2.096925 4.713077 6.034311 3.884376 24 H 3.009238 5.959986 3.644146 4.292757 4.710150 25 H 4.265901 5.272454 5.977227 6.907164 5.704552 26 H 3.980339 4.202748 7.085132 8.438165 7.042485 27 H 3.800826 0.968549 5.579060 6.964131 4.521638 28 H 4.222196 5.049286 2.135699 2.575188 0.971533 29 H 4.029484 5.710092 2.135436 2.596528 3.159559 16 17 18 19 20 16 O 0.000000 17 H 3.810148 0.000000 18 H 5.158694 2.400360 0.000000 19 H 6.556083 3.854768 2.569171 0.000000 20 H 5.333474 3.907941 3.699587 2.391843 0.000000 21 H 4.510885 3.715388 4.865838 4.268898 2.387059 22 H 6.140310 3.749696 5.039840 4.243682 3.665904 23 H 5.118193 2.231027 4.002282 4.169000 3.972609 24 H 4.049302 3.441008 2.441294 3.503018 3.204177 25 H 6.842099 3.225453 2.532730 2.236128 4.020344 26 H 6.898854 5.088489 5.329466 3.441976 2.272098 27 H 5.481756 4.041530 6.141145 6.183986 5.308108 28 H 3.230820 3.209478 5.009845 6.998730 6.716693 29 H 0.971558 4.705280 5.944920 7.437239 6.196311 21 22 23 24 25 21 H 0.000000 22 H 2.553994 0.000000 23 H 3.027022 1.767953 0.000000 24 H 4.488266 5.832514 5.090793 0.000000 25 H 4.958494 3.906420 3.306526 4.619492 0.000000 26 H 2.626847 2.780092 4.044130 5.424555 4.521190 27 H 3.352553 2.396342 2.289862 6.730726 5.549657 28 H 5.880715 6.205897 4.578064 5.390267 6.225903 29 H 5.396678 7.089848 6.061922 4.685403 7.752143 26 27 28 29 26 H 0.000000 27 H 4.866302 0.000000 28 H 7.942579 5.180072 0.000000 29 H 7.805177 6.307177 3.620609 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 6 0 0.177639 -0.474381 0.300668 2 6 0 -0.694184 -1.739509 0.341961 3 6 0 -2.175206 -1.326288 0.430744 4 6 0 -2.487113 -0.345325 -0.698160 5 6 0 -1.542177 0.879315 -0.687877 6 6 0 -1.808185 1.912227 0.406182 7 8 0 1.502961 -0.924901 0.010170 8 8 0 -0.527124 -2.531504 -0.815932 9 8 0 -2.432916 -0.700500 1.686259 10 8 0 -3.860144 0.012682 -0.622198 11 8 0 -0.180934 0.411405 -0.725086 12 8 0 -1.187950 3.126031 -0.009521 13 15 0 2.817141 0.007133 0.042284 14 8 0 4.063976 -0.720382 0.355314 15 8 0 2.428585 1.166432 1.105706 16 8 0 2.798974 0.736559 -1.392772 17 1 0 0.177560 0.020005 1.277802 18 1 0 -0.422512 -2.303984 1.250946 19 1 0 -2.806222 -2.214659 0.296701 20 1 0 -2.273773 -0.894137 -1.625181 21 1 0 -1.654338 1.411104 -1.639920 22 1 0 -2.896979 2.022893 0.505876 23 1 0 -1.425565 1.568602 1.374332 24 1 0 0.421540 -2.521151 -1.029478 25 1 0 -2.512317 -1.395722 2.356611 26 1 0 -4.093866 0.454981 -1.453213 27 1 0 -1.257379 3.757105 0.721925 28 1 0 3.118675 1.198768 1.788792 29 1 0 3.699987 0.746388 -1.756096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785822 0.3211240 0.2678637 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.4730374933 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) = -1254.84172585 A.U. after 11 cycles Convg = 0.3934D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000506405 RMS 0.000068796 Step number 32 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= 1.21D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00120 0.00215 0.00255 0.00319 0.00460 Eigenvalues --- 0.00619 0.00981 0.01081 0.01211 0.01402 Eigenvalues --- 0.02240 0.03108 0.03405 0.04361 0.04654 Eigenvalues --- 0.04939 0.05177 0.05400 0.05487 0.05698 Eigenvalues --- 0.05962 0.06006 0.06270 0.06545 0.06852 Eigenvalues --- 0.07061 0.07332 0.07503 0.09565 0.10128 Eigenvalues --- 0.11029 0.11671 0.12130 0.13746 0.14451 Eigenvalues --- 0.14775 0.15512 0.15820 0.15912 0.16034 Eigenvalues --- 0.16112 0.16403 0.16680 0.17983 0.18502 Eigenvalues --- 0.19093 0.19900 0.21978 0.22201 0.22712 Eigenvalues --- 0.23746 0.24570 0.26136 0.26828 0.27363 Eigenvalues --- 0.28071 0.29155 0.34177 0.34295 0.34426 Eigenvalues --- 0.34452 0.34474 0.34704 0.35377 0.37064 Eigenvalues --- 0.39810 0.41399 0.41553 0.41744 0.44281 Eigenvalues --- 0.48979 0.51138 0.51365 0.51433 0.51638 Eigenvalues --- 0.58256 0.70824 0.73032 0.76887 0.97191 Eigenvalues --- 1.006131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.12642 -0.25774 -0.01932 -0.39817 0.49924 DIIS coeff's: -0.17914 0.13534 -0.27210 0.66301 -0.35740 DIIS coeff's: 0.07766 -0.17815 0.06518 -0.00701 0.09092 DIIS coeff's: 0.01851 -0.01596 -0.02409 0.03279 Cosine: 0.618 > 0.500 Length: 3.423 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02360033 RMS(Int)= 0.00027296 Iteration 2 RMS(Cart)= 0.00064737 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90448 -0.00007 -0.00029 -0.00003 -0.00033 2.90416 R2 2.70161 0.00014 -0.00018 0.00024 0.00007 2.70167 R3 2.64923 0.00000 0.00029 -0.00006 0.00023 2.64947 R4 2.06941 0.00001 -0.00038 0.00018 -0.00020 2.06920 R5 2.91046 -0.00005 -0.00019 0.00015 -0.00004 2.91042 R6 2.66972 0.00001 0.00062 0.00000 0.00062 2.67034 R7 2.08615 0.00001 -0.00031 -0.00010 -0.00041 2.08574 R8 2.88701 -0.00005 -0.00026 -0.00007 -0.00033 2.88669 R9 2.69532 -0.00001 0.00040 0.00010 0.00049 2.69582 R10 2.07470 -0.00000 -0.00018 -0.00001 -0.00019 2.07451 R11 2.92313 0.00005 0.00017 0.00016 0.00033 2.92346 R12 2.68524 0.00002 -0.00000 0.00003 0.00002 2.68527 R13 2.07533 -0.00001 0.00001 0.00000 0.00001 2.07534 R14 2.88741 -0.00001 0.00009 0.00005 0.00014 2.88755 R15 2.72101 -0.00005 -0.00030 0.00003 -0.00027 2.72075 R16 2.07161 -0.00000 0.00008 -0.00001 0.00007 2.07168 R17 2.69299 0.00002 0.00008 0.00008 0.00015 2.69314 R18 2.07669 -0.00000 -0.00003 -0.00001 -0.00004 2.07665 R19 2.07164 -0.00001 0.00001 -0.00004 -0.00002 2.07161 R20 3.04521 0.00037 -0.00085 -0.00001 -0.00086 3.04435 R21 1.83768 0.00002 -0.00023 -0.00000 -0.00023 1.83745 R22 1.83119 -0.00002 -0.00031 -0.00001 -0.00032 1.83087 R23 1.83298 -0.00002 -0.00002 -0.00001 -0.00003 1.83295 R24 1.83029 -0.00001 -0.00005 0.00001 -0.00004 1.83025 R25 2.79134 0.00010 0.00056 -0.00001 0.00055 2.79189 R26 3.06218 -0.00051 -0.00150 0.00006 -0.00143 3.06075 R27 3.04227 -0.00009 0.00013 -0.00001 0.00013 3.04240 R28 1.83593 0.00004 0.00007 0.00004 0.00011 1.83604 R29 1.83598 0.00011 0.00026 -0.00002 0.00025 1.83622 A1 1.84617 -0.00010 0.00038 0.00001 0.00040 1.84658 A2 1.97649 -0.00001 -0.00029 -0.00020 -0.00048 1.97601 A3 1.92580 0.00001 -0.00024 -0.00003 -0.00026 1.92554 A4 1.86246 0.00006 -0.00188 0.00017 -0.00171 1.86075 A5 1.90038 0.00004 0.00188 -0.00012 0.00176 1.90214 A6 1.94723 0.00001 0.00021 0.00015 0.00036 1.94759 A7 1.90303 0.00002 -0.00041 0.00007 -0.00034 1.90270 A8 1.95234 0.00000 -0.00000 -0.00029 -0.00030 1.95204 A9 1.87907 -0.00000 -0.00018 0.00041 0.00022 1.87929 A10 1.88743 -0.00003 0.00023 0.00017 0.00041 1.88783 A11 1.90325 -0.00000 -0.00013 0.00002 -0.00010 1.90315 A12 1.93810 0.00001 0.00044 -0.00036 0.00009 1.93820 A13 1.90287 0.00001 -0.00020 0.00005 -0.00014 1.90272 A14 1.92006 -0.00001 -0.00084 -0.00005 -0.00090 1.91916 A15 1.90557 -0.00000 0.00007 0.00001 0.00007 1.90564 A16 1.90906 -0.00000 0.00046 0.00012 0.00058 1.90964 A17 1.88810 -0.00000 0.00020 -0.00003 0.00017 1.88827 A18 1.93761 0.00001 0.00032 -0.00008 0.00024 1.93785 A19 1.95921 -0.00001 -0.00056 -0.00006 -0.00062 1.95859 A20 1.89605 0.00001 -0.00032 0.00014 -0.00018 1.89587 A21 1.83715 -0.00000 0.00040 -0.00007 0.00033 1.83747 A22 1.97191 0.00001 0.00032 0.00012 0.00044 1.97235 A23 1.85728 -0.00001 0.00007 -0.00008 -0.00001 1.85727 A24 1.93771 0.00000 0.00011 -0.00007 0.00004 1.93775 A25 2.01929 -0.00005 -0.00043 0.00016 -0.00027 2.01902 A26 1.89659 -0.00003 0.00035 -0.00015 0.00020 1.89679 A27 1.89207 0.00002 -0.00016 0.00002 -0.00014 1.89194 A28 1.98533 0.00008 0.00040 0.00026 0.00066 1.98599 A29 1.85053 -0.00001 -0.00031 -0.00017 -0.00048 1.85005 A30 1.80485 -0.00001 0.00016 -0.00017 -0.00002 1.80483 A31 1.86623 0.00001 -0.00005 -0.00003 -0.00009 1.86614 A32 1.88128 -0.00002 0.00019 -0.00020 -0.00000 1.88128 A33 1.93874 0.00002 -0.00001 0.00037 0.00037 1.93910 A34 1.95186 0.00000 -0.00018 -0.00002 -0.00020 1.95166 A35 1.95271 -0.00001 -0.00009 -0.00012 -0.00021 1.95250 A36 1.87261 0.00000 0.00015 -0.00001 0.00014 1.87275 A37 2.17695 0.00018 0.00389 0.00023 0.00412 2.18106 A38 1.86436 -0.00005 0.00063 0.00022 0.00085 1.86522 A39 1.88491 -0.00002 0.00044 0.00000 0.00044 1.88535 A40 1.87750 0.00000 0.00004 0.00007 0.00011 1.87761 A41 2.01332 0.00001 -0.00018 0.00028 0.00009 2.01340 A42 1.87914 -0.00002 0.00002 0.00004 0.00006 1.87919 A43 1.99078 -0.00001 0.00487 -0.00048 0.00440 1.99517 A44 1.80423 0.00002 -0.00084 0.00015 -0.00069 1.80353 A45 1.80811 -0.00007 -0.00407 -0.00004 -0.00413 1.80398 A46 1.99950 0.00001 0.00006 -0.00003 0.00006 1.99956 A47 2.00599 0.00005 -0.00167 0.00044 -0.00124 2.00475 A48 1.83188 0.00000 0.00115 -0.00004 0.00112 1.83301 A49 1.89115 0.00010 0.00152 0.00021 0.00173 1.89288 A50 1.90442 -0.00000 0.00097 -0.00043 0.00055 1.90496 D1 -2.98827 0.00001 0.00103 0.00002 0.00106 -2.98722 D2 -0.90157 -0.00001 0.00107 0.00009 0.00116 -0.90041 D3 1.23234 0.00000 0.00150 -0.00026 0.00124 1.23358 D4 -0.95455 0.00001 -0.00116 0.00014 -0.00102 -0.95557 D5 1.13215 -0.00001 -0.00113 0.00021 -0.00092 1.13123 D6 -3.01712 0.00000 -0.00069 -0.00015 -0.00084 -3.01796 D7 1.24225 0.00002 -0.00129 0.00017 -0.00112 1.24113 D8 -2.95423 -0.00000 -0.00125 0.00024 -0.00101 -2.95525 D9 -0.82032 0.00001 -0.00082 -0.00012 -0.00093 -0.82126 D10 -3.00229 0.00001 0.03907 -0.00035 0.03873 -2.96356 D11 1.17139 0.00004 0.04016 -0.00021 0.03995 1.21135 D12 -0.93266 -0.00002 0.03998 -0.00043 0.03954 -0.89312 D13 1.01449 0.00002 0.00012 0.00003 0.00015 1.01464 D14 3.03859 -0.00008 -0.00073 0.00005 -0.00069 3.03790 D15 -1.17082 0.00001 0.00050 0.00010 0.00059 -1.17023 D16 0.92352 -0.00000 0.00166 0.00006 0.00172 0.92523 D17 -1.16992 0.00001 0.00172 -0.00008 0.00164 -1.16828 D18 2.98291 -0.00000 0.00182 0.00005 0.00188 2.98479 D19 -1.20298 0.00000 0.00176 0.00028 0.00203 -1.20095 D20 2.98677 0.00001 0.00182 0.00013 0.00195 2.98872 D21 0.85641 0.00000 0.00192 0.00027 0.00219 0.85860 D22 2.97083 0.00001 0.00114 0.00060 0.00174 2.97257 D23 0.87740 0.00001 0.00120 0.00045 0.00166 0.87906 D24 -1.25296 0.00001 0.00130 0.00059 0.00190 -1.25106 D25 0.70647 -0.00004 0.00969 -0.00059 0.00909 0.71556 D26 2.80233 -0.00003 0.00934 -0.00058 0.00876 2.81109 D27 -1.39331 -0.00005 0.00962 -0.00067 0.00895 -1.38437 D28 -0.96517 0.00001 -0.00086 -0.00003 -0.00089 -0.96606 D29 3.12455 -0.00000 -0.00064 -0.00024 -0.00088 3.12367 D30 1.04805 -0.00001 -0.00082 -0.00019 -0.00101 1.04703 D31 1.13505 -0.00001 -0.00173 0.00000 -0.00173 1.13333 D32 -1.05842 -0.00001 -0.00151 -0.00021 -0.00172 -1.06014 D33 -3.13492 -0.00002 -0.00170 -0.00016 -0.00185 -3.13677 D34 -3.03553 0.00001 -0.00094 -0.00005 -0.00099 -3.03652 D35 1.05419 0.00000 -0.00072 -0.00026 -0.00098 1.05321 D36 -1.02232 -0.00001 -0.00090 -0.00021 -0.00111 -1.02343 D37 -1.36850 -0.00002 -0.02545 -0.00225 -0.02769 -1.39619 D38 2.82501 -0.00002 -0.02497 -0.00234 -0.02732 2.79769 D39 0.74273 -0.00003 -0.02572 -0.00233 -0.02805 0.71468 D40 -1.29923 -0.00004 -0.00048 -0.00040 -0.00088 -1.30011 D41 0.95873 0.00001 0.00004 -0.00004 -0.00000 0.95873 D42 2.90900 -0.00001 0.00031 -0.00031 0.00001 2.90901 D43 0.85223 -0.00003 -0.00109 -0.00018 -0.00126 0.85096 D44 3.11019 0.00002 -0.00057 0.00019 -0.00038 3.10981 D45 -1.22272 -0.00000 -0.00029 -0.00008 -0.00038 -1.22310 D46 2.98299 -0.00003 -0.00071 -0.00025 -0.00095 2.98204 D47 -1.04223 0.00002 -0.00019 0.00012 -0.00008 -1.04230 D48 0.90804 0.00000 0.00008 -0.00015 -0.00007 0.90798 D49 -2.90691 0.00005 -0.00174 0.00240 0.00066 -2.90625 D50 1.19024 0.00005 -0.00100 0.00229 0.00129 1.19153 D51 -0.89474 0.00005 -0.00138 0.00235 0.00097 -0.89377 D52 -2.79918 0.00001 0.00469 0.00010 0.00479 -2.79439 D53 -0.69794 -0.00000 0.00455 -0.00004 0.00451 -0.69343 D54 1.34890 0.00000 0.00484 0.00004 0.00488 1.35378 D55 1.26996 0.00001 0.00420 -0.00008 0.00413 1.27408 D56 -2.91199 0.00001 0.00406 -0.00022 0.00384 -2.90814 D57 -0.86515 0.00001 0.00435 -0.00014 0.00422 -0.86094 D58 -0.70151 -0.00001 0.00400 0.00010 0.00411 -0.69740 D59 1.39974 -0.00002 0.00386 -0.00004 0.00382 1.40356 D60 -2.83662 -0.00001 0.00415 0.00004 0.00420 -2.83242 D61 -0.98100 -0.00002 0.00030 -0.00011 0.00019 -0.98081 D62 1.29566 -0.00004 0.00035 0.00019 0.00054 1.29620 D63 -2.98877 -0.00002 0.00026 0.00001 0.00027 -2.98850 D64 -3.02464 -0.00002 0.00502 0.00093 0.00596 -3.01869 D65 1.20302 0.00000 0.00492 0.00120 0.00613 1.20915 D66 -0.89831 0.00001 0.00492 0.00130 0.00623 -0.89208 D67 2.65229 -0.00011 -0.05856 0.00088 -0.05773 2.59456 D68 0.46996 -0.00013 -0.06106 0.00109 -0.05997 0.40999 D69 -1.43765 -0.00012 -0.06071 0.00110 -0.05957 -1.49722 D70 2.19503 -0.00009 0.02888 -0.00353 0.02535 2.22038 D71 0.01836 -0.00010 0.02332 -0.00302 0.02029 0.03865 D72 -2.19833 -0.00016 0.02450 -0.00354 0.02098 -2.17734 D73 -2.40083 -0.00013 0.01303 -0.00383 0.00924 -2.39159 D74 -0.21734 -0.00018 0.01520 -0.00420 0.01099 -0.20635 D75 1.99536 -0.00013 0.01508 -0.00396 0.01110 2.00646 Item Value Threshold Converged? Maximum Force 0.000506 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.115711 0.010000 NO RMS Displacement 0.023627 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536814 0.000000 3 C 2.505244 1.540128 0.000000 4 C 2.848973 2.497751 1.527569 0.000000 5 C 2.401606 2.938595 2.552260 1.547026 0.000000 6 C 3.107565 3.819065 3.259045 2.603272 1.528026 7 O 1.429663 2.366913 3.723692 4.093171 3.606597 8 O 2.444306 1.413084 2.392856 2.937565 3.559636 9 O 2.961866 2.430447 1.426565 2.411898 2.986632 10 O 4.170662 3.744423 2.395653 1.420982 2.476062 11 O 1.402037 2.454852 2.886151 2.427513 1.439757 12 O 3.867659 4.905948 4.582107 3.769211 2.373522 13 P 2.697984 3.931022 5.183297 5.382243 4.525254 14 O 3.887554 4.851130 6.254501 6.653673 5.937784 15 O 2.886412 4.320433 5.260958 5.435050 4.352038 16 O 3.377807 4.645486 5.728312 5.503991 4.472384 17 H 1.094976 2.174808 2.838659 3.337244 2.749584 18 H 2.147103 1.103727 2.167820 3.448956 3.891607 19 H 3.453954 2.165257 1.097785 2.141391 3.483943 20 H 3.145839 2.660178 2.103271 1.098220 2.135307 21 H 3.267638 3.843358 3.471195 2.160046 1.096286 22 H 3.965458 4.360912 3.423699 2.686439 2.137408 23 H 2.810883 3.544361 3.138435 3.016644 2.177800 24 H 2.456956 1.933821 3.211777 3.651375 3.946586 25 H 3.523220 2.748234 1.956783 3.227201 3.924795 26 H 4.710847 4.426418 3.225145 1.947444 2.698796 27 H 4.489408 5.539487 5.173746 4.511942 3.216961 28 H 3.683966 5.014164 5.997857 6.304292 5.267219 29 H 4.283651 5.486985 6.642014 6.437961 5.428402 6 7 8 9 10 6 C 0.000000 7 O 4.378880 0.000000 8 O 4.783236 2.717069 0.000000 9 O 2.974816 4.282289 3.639860 0.000000 10 O 2.979147 5.480621 4.196662 2.807553 0.000000 11 O 2.486480 2.270643 2.963437 3.479907 3.702523 12 O 1.425148 4.867633 5.753983 4.366575 4.145999 13 P 5.028754 1.611001 4.292033 5.537971 6.724702 14 O 6.436317 2.595778 5.078898 6.597792 8.022449 15 O 4.340519 2.534227 5.101554 5.215535 6.606156 16 O 5.150927 2.527051 4.722869 6.275443 6.811481 17 H 2.879469 2.064320 3.374832 2.735026 4.462156 18 H 4.519112 2.674726 2.082174 2.607778 4.548524 19 H 4.246640 4.507364 2.557439 2.089074 2.629175 20 H 3.495544 4.114807 2.525618 3.321553 2.084475 21 H 2.111911 4.258483 4.180656 4.015409 2.803670 22 H 1.098916 5.318316 5.299141 3.000628 2.496506 23 H 1.096250 4.081225 4.736318 2.504133 3.514889 24 H 5.171299 2.192791 0.972336 4.341096 4.995236 25 H 3.906234 4.692398 3.920925 0.968854 3.548292 26 H 3.287627 5.946928 4.693975 3.736352 0.969955 27 H 1.951159 5.482528 6.514803 4.709121 4.753841 28 H 5.135046 3.215399 5.829189 5.832594 7.452954 29 H 6.102062 3.270947 5.453455 7.210879 7.753635 11 12 13 14 15 11 O 0.000000 12 O 2.985426 0.000000 13 P 3.143779 5.101232 0.000000 14 O 4.545925 6.538563 1.477403 0.000000 15 O 3.265800 4.253814 1.619678 2.606870 0.000000 16 O 3.135166 4.926593 1.609967 2.602865 2.562659 17 H 2.072294 3.634907 2.905203 4.033907 2.512909 18 H 3.366651 5.630843 4.144303 4.804177 4.480407 19 H 3.851222 5.588636 6.052631 7.016214 6.267270 20 H 2.626068 4.465873 5.452743 6.663113 5.803948 21 H 2.001700 2.409753 5.008090 6.451982 4.915477 22 H 3.389462 2.098329 6.088457 7.480527 5.407805 23 H 2.700503 2.096842 4.713523 6.015409 3.859885 24 H 3.014843 5.968217 3.655199 4.309031 4.710233 25 H 4.274954 5.277594 5.982565 6.883811 5.700786 26 H 3.981299 4.200206 7.106059 8.454504 7.028157 27 H 3.801152 0.968527 5.593769 6.968478 4.507172 28 H 4.211841 5.026729 2.136263 2.576620 0.971589 29 H 4.095164 5.797045 2.135966 2.594705 3.164989 16 17 18 19 20 16 O 0.000000 17 H 3.833269 0.000000 18 H 5.167353 2.400338 0.000000 19 H 6.596983 3.853198 2.568190 0.000000 20 H 5.397879 3.907830 3.698675 2.392519 0.000000 21 H 4.594722 3.715646 4.865407 4.268839 2.387082 22 H 6.209918 3.748692 5.038107 4.239892 3.664682 23 H 5.167399 2.231713 4.005844 4.171529 3.974630 24 H 4.066987 3.443702 2.438589 3.504222 3.208135 25 H 6.886593 3.241146 2.550643 2.228957 4.018261 26 H 6.976124 5.088945 5.328966 3.441242 2.271911 27 H 5.546923 4.044024 6.143380 6.183562 5.307774 28 H 3.224591 3.183974 4.996646 6.978143 6.704987 29 H 0.971688 4.721664 5.942782 7.474333 6.266875 21 22 23 24 25 21 H 0.000000 22 H 2.555311 0.000000 23 H 3.026548 1.768020 0.000000 24 H 4.493643 5.835554 5.096125 0.000000 25 H 4.959117 3.898726 3.316060 4.631555 0.000000 26 H 2.628355 2.780274 4.047029 5.428417 4.510156 27 H 3.351542 2.398526 2.287796 6.736488 5.554143 28 H 5.865108 6.170965 4.537088 5.399940 6.211969 29 H 5.492416 7.164234 6.109845 4.701234 7.787971 26 27 28 29 26 H 0.000000 27 H 4.866514 0.000000 28 H 7.920721 5.146518 0.000000 29 H 7.891747 6.381405 3.617521 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 6 0 0.178841 -0.467645 0.285789 2 6 0 -0.686274 -1.736863 0.335359 3 6 0 -2.168300 -1.330362 0.437089 4 6 0 -2.495060 -0.353419 -0.690864 5 6 0 -1.555953 0.875957 -0.690394 6 6 0 -1.818942 1.909732 0.403685 7 8 0 1.503665 -0.911143 -0.017672 8 8 0 -0.525200 -2.528556 -0.823988 9 8 0 -2.416050 -0.703216 1.694226 10 8 0 -3.869280 -0.002593 -0.603512 11 8 0 -0.192842 0.414935 -0.738228 12 8 0 -1.213448 3.127561 -0.022129 13 15 0 2.823654 0.009984 0.049243 14 8 0 4.056181 -0.718767 0.413275 15 8 0 2.406669 1.185837 1.082129 16 8 0 2.857460 0.717232 -1.396665 17 1 0 0.183917 0.027565 1.262372 18 1 0 -0.404143 -2.299535 1.242009 19 1 0 -2.796376 -2.221853 0.310996 20 1 0 -2.286837 -0.902632 -1.618816 21 1 0 -1.678759 1.405581 -1.642372 22 1 0 -2.907483 2.011691 0.514590 23 1 0 -1.423092 1.572476 1.368737 24 1 0 0.422461 -2.520827 -1.041513 25 1 0 -2.510839 -1.398312 2.362458 26 1 0 -4.112907 0.436285 -1.433479 27 1 0 -1.275440 3.758439 0.710123 28 1 0 3.083192 1.238576 1.777486 29 1 0 3.768404 0.708066 -1.734707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7786141 0.3198138 0.2670303 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.4658467867 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) = -1254.84171157 A.U. after 11 cycles Convg = 0.4854D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000265213 RMS 0.000067126 Step number 33 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.31D-01 RLast= 1.41D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00095 0.00226 0.00257 0.00330 0.00477 Eigenvalues --- 0.00596 0.00798 0.00994 0.01208 0.01405 Eigenvalues --- 0.02202 0.02947 0.03144 0.03421 0.04358 Eigenvalues --- 0.04656 0.04937 0.05338 0.05490 0.05725 Eigenvalues --- 0.05956 0.06005 0.06272 0.06510 0.06867 Eigenvalues --- 0.07067 0.07341 0.07483 0.09560 0.10123 Eigenvalues --- 0.11038 0.11144 0.11956 0.13729 0.14419 Eigenvalues --- 0.14725 0.15550 0.15716 0.15837 0.16030 Eigenvalues --- 0.16120 0.16398 0.16665 0.17952 0.18596 Eigenvalues --- 0.19060 0.19918 0.21968 0.22014 0.22691 Eigenvalues --- 0.23559 0.25157 0.26338 0.26871 0.27290 Eigenvalues --- 0.28139 0.29245 0.34177 0.34295 0.34426 Eigenvalues --- 0.34445 0.34469 0.34702 0.35385 0.36965 Eigenvalues --- 0.39739 0.41403 0.41551 0.41748 0.44143 Eigenvalues --- 0.48360 0.51130 0.51341 0.51383 0.51508 Eigenvalues --- 0.58790 0.65055 0.72103 0.76714 0.96674 Eigenvalues --- 1.005781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.016 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.67362 2.27236 -2.90262 -0.90389 0.45581 DIIS coeff's: 0.41357 -0.04015 -0.51767 -0.17563 1.91974 DIIS coeff's: -0.88536 -0.13340 -0.40799 0.12543 0.06480 DIIS coeff's: 0.04388 -0.00249 Cosine: 0.511 > 0.500 Length: 0.811 GDIIS step was calculated using 17 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00830250 RMS(Int)= 0.00008822 Iteration 2 RMS(Cart)= 0.00009034 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90416 -0.00001 -0.00046 0.00025 -0.00021 2.90394 R2 2.70167 -0.00013 0.00101 0.00008 0.00108 2.70275 R3 2.64947 0.00006 0.00011 -0.00023 -0.00012 2.64935 R4 2.06920 -0.00005 -0.00043 0.00041 -0.00002 2.06918 R5 2.91042 -0.00010 -0.00030 0.00014 -0.00016 2.91026 R6 2.67034 -0.00019 -0.00004 0.00004 -0.00001 2.67033 R7 2.08574 0.00006 0.00023 -0.00023 -0.00001 2.08574 R8 2.88669 0.00005 -0.00007 0.00001 -0.00005 2.88663 R9 2.69582 -0.00006 0.00020 0.00016 0.00036 2.69618 R10 2.07451 -0.00000 -0.00004 -0.00008 -0.00012 2.07439 R11 2.92346 0.00002 0.00030 0.00003 0.00034 2.92379 R12 2.68527 0.00002 -0.00016 0.00012 -0.00004 2.68523 R13 2.07534 -0.00002 -0.00003 -0.00001 -0.00004 2.07529 R14 2.88755 -0.00001 -0.00013 0.00001 -0.00012 2.88743 R15 2.72075 -0.00002 -0.00044 0.00009 -0.00036 2.72039 R16 2.07168 -0.00001 0.00007 -0.00005 0.00002 2.07170 R17 2.69314 0.00003 0.00003 0.00013 0.00017 2.69331 R18 2.07665 -0.00000 0.00003 -0.00003 0.00000 2.07665 R19 2.07161 0.00001 -0.00013 0.00001 -0.00011 2.07150 R20 3.04435 0.00027 0.00104 -0.00011 0.00093 3.04528 R21 1.83745 0.00007 0.00036 -0.00010 0.00027 1.83772 R22 1.83087 0.00001 -0.00022 -0.00001 -0.00023 1.83064 R23 1.83295 -0.00001 -0.00004 -0.00003 -0.00006 1.83289 R24 1.83025 0.00000 -0.00014 0.00005 -0.00009 1.83016 R25 2.79189 -0.00010 0.00009 -0.00004 0.00005 2.79194 R26 3.06075 -0.00025 -0.00056 0.00016 -0.00041 3.06034 R27 3.04240 0.00012 -0.00106 0.00014 -0.00092 3.04147 R28 1.83604 -0.00005 0.00028 -0.00011 0.00017 1.83621 R29 1.83622 -0.00007 0.00034 0.00000 0.00034 1.83657 A1 1.84658 -0.00002 -0.00101 -0.00005 -0.00105 1.84553 A2 1.97601 0.00004 0.00016 -0.00014 0.00001 1.97602 A3 1.92554 0.00004 0.00029 0.00026 0.00056 1.92610 A4 1.86075 -0.00003 -0.00045 0.00032 -0.00013 1.86062 A5 1.90214 -0.00000 0.00050 -0.00044 0.00006 1.90220 A6 1.94759 -0.00003 0.00042 0.00002 0.00044 1.94803 A7 1.90270 -0.00001 -0.00018 0.00021 0.00002 1.90272 A8 1.95204 0.00009 -0.00007 0.00003 -0.00004 1.95200 A9 1.87929 -0.00001 0.00009 0.00037 0.00046 1.87975 A10 1.88783 -0.00013 -0.00021 -0.00009 -0.00029 1.88754 A11 1.90315 0.00004 -0.00030 -0.00012 -0.00042 1.90273 A12 1.93820 0.00002 0.00065 -0.00039 0.00026 1.93845 A13 1.90272 0.00004 0.00056 0.00003 0.00058 1.90330 A14 1.91916 -0.00004 -0.00087 -0.00013 -0.00100 1.91816 A15 1.90564 0.00000 0.00012 -0.00003 0.00010 1.90574 A16 1.90964 -0.00003 0.00024 0.00003 0.00026 1.90990 A17 1.88827 0.00002 -0.00014 0.00014 -0.00000 1.88826 A18 1.93785 0.00001 0.00012 -0.00003 0.00009 1.93794 A19 1.95859 -0.00001 -0.00037 -0.00008 -0.00046 1.95814 A20 1.89587 0.00002 -0.00019 0.00011 -0.00007 1.89579 A21 1.83747 0.00001 0.00008 0.00009 0.00017 1.83764 A22 1.97235 -0.00002 0.00036 -0.00005 0.00032 1.97267 A23 1.85727 0.00001 -0.00017 -0.00005 -0.00022 1.85705 A24 1.93775 0.00000 0.00028 -0.00002 0.00026 1.93801 A25 2.01902 -0.00002 -0.00047 0.00025 -0.00021 2.01881 A26 1.89679 -0.00001 -0.00043 -0.00003 -0.00047 1.89632 A27 1.89194 0.00000 0.00014 -0.00001 0.00013 1.89206 A28 1.98599 0.00002 0.00067 0.00019 0.00086 1.98686 A29 1.85005 0.00000 -0.00002 -0.00026 -0.00029 1.84976 A30 1.80483 0.00000 0.00019 -0.00020 -0.00001 1.80481 A31 1.86614 0.00003 -0.00000 -0.00005 -0.00005 1.86609 A32 1.88128 -0.00000 -0.00019 -0.00026 -0.00045 1.88083 A33 1.93910 -0.00002 0.00009 0.00047 0.00056 1.93966 A34 1.95166 -0.00001 -0.00008 -0.00005 -0.00013 1.95153 A35 1.95250 -0.00001 0.00009 -0.00008 0.00001 1.95251 A36 1.87275 0.00001 0.00008 -0.00003 0.00005 1.87280 A37 2.18106 -0.00026 0.00128 0.00001 0.00129 2.18236 A38 1.86522 -0.00025 -0.00174 0.00057 -0.00116 1.86405 A39 1.88535 -0.00000 0.00034 -0.00005 0.00030 1.88565 A40 1.87761 -0.00001 -0.00024 0.00029 0.00005 1.87765 A41 2.01340 -0.00004 -0.00058 0.00055 -0.00006 2.01334 A42 1.87919 -0.00001 0.00014 0.00016 0.00030 1.87949 A43 1.99517 -0.00001 -0.00146 -0.00044 -0.00188 1.99329 A44 1.80353 0.00016 0.00188 0.00005 0.00192 1.80546 A45 1.80398 -0.00010 0.00029 -0.00059 -0.00031 1.80367 A46 1.99956 -0.00007 0.00024 -0.00020 0.00006 1.99962 A47 2.00475 0.00002 0.00151 0.00072 0.00221 2.00696 A48 1.83301 0.00003 -0.00253 0.00042 -0.00208 1.83092 A49 1.89288 -0.00000 0.00061 0.00022 0.00083 1.89372 A50 1.90496 0.00008 -0.00005 0.00011 0.00007 1.90503 D1 -2.98722 0.00005 0.00129 0.00036 0.00164 -2.98557 D2 -0.90041 -0.00006 0.00087 0.00040 0.00127 -0.89914 D3 1.23358 0.00002 0.00170 0.00017 0.00187 1.23545 D4 -0.95557 0.00002 0.00020 0.00063 0.00084 -0.95473 D5 1.13123 -0.00009 -0.00022 0.00068 0.00047 1.13170 D6 -3.01796 -0.00001 0.00061 0.00045 0.00107 -3.01690 D7 1.24113 0.00005 0.00112 0.00077 0.00188 1.24301 D8 -2.95525 -0.00006 0.00070 0.00081 0.00151 -2.95374 D9 -0.82126 0.00002 0.00153 0.00058 0.00211 -0.81915 D10 -2.96356 -0.00009 0.00125 -0.00006 0.00119 -2.96237 D11 1.21135 -0.00011 0.00181 -0.00004 0.00178 1.21313 D12 -0.89312 -0.00006 0.00132 -0.00001 0.00130 -0.89182 D13 1.01464 0.00001 0.00135 -0.00066 0.00069 1.01533 D14 3.03790 -0.00002 -0.00005 -0.00060 -0.00066 3.03724 D15 -1.17023 -0.00005 0.00050 -0.00092 -0.00042 -1.17065 D16 0.92523 -0.00004 -0.00082 -0.00003 -0.00086 0.92438 D17 -1.16828 -0.00000 -0.00093 -0.00000 -0.00093 -1.16921 D18 2.98479 0.00001 -0.00060 0.00013 -0.00047 2.98432 D19 -1.20095 -0.00006 -0.00051 -0.00014 -0.00064 -1.20160 D20 2.98872 -0.00002 -0.00061 -0.00011 -0.00072 2.98800 D21 0.85860 -0.00001 -0.00029 0.00003 -0.00026 0.85834 D22 2.97257 -0.00004 -0.00099 0.00046 -0.00054 2.97203 D23 0.87906 0.00000 -0.00110 0.00049 -0.00061 0.87845 D24 -1.25106 0.00001 -0.00077 0.00063 -0.00015 -1.25121 D25 0.71556 -0.00005 -0.01745 -0.00043 -0.01787 0.69769 D26 2.81109 -0.00010 -0.01785 -0.00021 -0.01806 2.79303 D27 -1.38437 -0.00012 -0.01796 -0.00064 -0.01860 -1.40297 D28 -0.96606 0.00001 0.00029 -0.00014 0.00016 -0.96590 D29 3.12367 0.00003 0.00022 -0.00010 0.00012 3.12379 D30 1.04703 0.00002 -0.00005 -0.00018 -0.00024 1.04680 D31 1.13333 -0.00003 -0.00029 -0.00026 -0.00055 1.13277 D32 -1.06014 -0.00001 -0.00037 -0.00022 -0.00059 -1.06072 D33 -3.13677 -0.00002 -0.00064 -0.00030 -0.00094 -3.13772 D34 -3.03652 -0.00002 -0.00009 -0.00020 -0.00029 -3.03680 D35 1.05321 -0.00000 -0.00016 -0.00016 -0.00032 1.05289 D36 -1.02343 -0.00002 -0.00043 -0.00024 -0.00068 -1.02411 D37 -1.39619 0.00002 -0.01542 -0.00388 -0.01930 -1.41549 D38 2.79769 0.00001 -0.01571 -0.00385 -0.01956 2.77812 D39 0.71468 0.00000 -0.01577 -0.00402 -0.01978 0.69489 D40 -1.30011 0.00000 0.00068 -0.00052 0.00016 -1.29995 D41 0.95873 0.00000 0.00083 -0.00008 0.00075 0.95948 D42 2.90901 0.00001 0.00091 -0.00034 0.00057 2.90958 D43 0.85096 0.00000 0.00043 -0.00047 -0.00005 0.85092 D44 3.10981 0.00000 0.00058 -0.00003 0.00055 3.11036 D45 -1.22310 0.00001 0.00065 -0.00029 0.00036 -1.22273 D46 2.98204 -0.00000 0.00088 -0.00056 0.00032 2.98236 D47 -1.04230 -0.00000 0.00103 -0.00012 0.00091 -1.04139 D48 0.90798 0.00000 0.00110 -0.00037 0.00073 0.90870 D49 -2.90625 0.00003 -0.00020 0.00541 0.00521 -2.90104 D50 1.19153 0.00004 0.00016 0.00547 0.00563 1.19716 D51 -0.89377 0.00005 -0.00006 0.00558 0.00552 -0.88825 D52 -2.79439 -0.00001 -0.00009 -0.00036 -0.00046 -2.79485 D53 -0.69343 -0.00001 -0.00029 -0.00059 -0.00088 -0.69431 D54 1.35378 -0.00000 -0.00026 -0.00052 -0.00078 1.35299 D55 1.27408 0.00000 0.00032 -0.00072 -0.00039 1.27369 D56 -2.90814 0.00001 0.00013 -0.00095 -0.00082 -2.90896 D57 -0.86094 0.00001 0.00016 -0.00088 -0.00072 -0.86165 D58 -0.69740 -0.00001 -0.00022 -0.00041 -0.00063 -0.69803 D59 1.40356 -0.00001 -0.00041 -0.00064 -0.00106 1.40250 D60 -2.83242 -0.00001 -0.00038 -0.00057 -0.00096 -2.83337 D61 -0.98081 -0.00001 -0.00165 0.00022 -0.00143 -0.98225 D62 1.29620 -0.00003 -0.00211 0.00068 -0.00142 1.29478 D63 -2.98850 -0.00001 -0.00172 0.00034 -0.00138 -2.98988 D64 -3.01869 -0.00001 0.01490 0.00100 0.01590 -3.00279 D65 1.20915 -0.00002 0.01518 0.00137 0.01655 1.22569 D66 -0.89208 -0.00002 0.01507 0.00150 0.01657 -0.87551 D67 2.59456 0.00010 0.00554 0.00195 0.00745 2.60201 D68 0.40999 0.00008 0.00473 0.00243 0.00714 0.41713 D69 -1.49722 0.00004 0.00662 0.00216 0.00885 -1.48837 D70 2.22038 -0.00006 -0.02699 -0.00800 -0.03500 2.18537 D71 0.03865 -0.00011 -0.02670 -0.00737 -0.03407 0.00458 D72 -2.17734 -0.00010 -0.02689 -0.00849 -0.03536 -2.21270 D73 -2.39159 -0.00008 -0.00087 -0.00952 -0.01036 -2.40195 D74 -0.20635 -0.00016 -0.00151 -0.01006 -0.01159 -0.21795 D75 2.00646 -0.00022 -0.00212 -0.00950 -0.01164 1.99482 Item Value Threshold Converged? Maximum Force 0.000265 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.044212 0.010000 NO RMS Displacement 0.008281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536701 0.000000 3 C 2.505099 1.540041 0.000000 4 C 2.849035 2.498172 1.527540 0.000000 5 C 2.401350 2.938690 2.551993 1.547204 0.000000 6 C 3.107339 3.818551 3.258375 2.603197 1.527964 7 O 1.430236 2.366331 3.723298 4.092949 3.606750 8 O 2.444176 1.413080 2.392530 2.938189 3.560388 9 O 2.961396 2.429678 1.426757 2.412254 2.986278 10 O 4.170758 3.744608 2.395552 1.420961 2.476456 11 O 1.401973 2.454715 2.885564 2.427101 1.439568 12 O 3.867012 4.905351 4.581492 3.769355 2.373496 13 P 2.699833 3.931283 5.184544 5.384188 4.528076 14 O 3.889327 4.849597 6.254630 6.653543 5.939715 15 O 2.893303 4.324553 5.268795 5.446814 4.366106 16 O 3.374111 4.643701 5.724707 5.499764 4.466475 17 H 1.094964 2.175104 2.839903 3.338474 2.749892 18 H 2.147345 1.103724 2.167434 3.449008 3.891312 19 H 3.453758 2.165205 1.097720 2.141315 3.483767 20 H 3.145501 2.660756 2.103358 1.098197 2.135277 21 H 3.267508 3.843902 3.471151 2.160307 1.096299 22 H 3.965488 4.360697 3.423366 2.686104 2.137019 23 H 2.811560 3.543924 3.137644 3.016569 2.178104 24 H 2.449568 1.933129 3.208586 3.642736 3.934938 25 H 3.534509 2.756760 1.957066 3.224708 3.926470 26 H 4.711995 4.426377 3.224541 1.947435 2.701793 27 H 4.480809 5.533153 5.171098 4.512940 3.216141 28 H 3.676117 4.998574 5.987306 6.303932 5.274816 29 H 4.282368 5.488864 6.641027 6.434837 5.422113 6 7 8 9 10 6 C 0.000000 7 O 4.379790 0.000000 8 O 4.783387 2.715297 0.000000 9 O 2.973814 4.282203 3.639197 0.000000 10 O 2.979362 5.480544 4.197028 2.808153 0.000000 11 O 2.486968 2.270942 2.963512 3.479453 3.702336 12 O 1.425236 4.868303 5.754340 4.365443 4.146629 13 P 5.033118 1.611494 4.290722 5.539844 6.727148 14 O 6.442588 2.594652 5.072202 6.601213 8.023319 15 O 4.356204 2.536370 5.104860 5.223008 6.619188 16 O 5.143956 2.526741 4.723528 6.270292 6.806790 17 H 2.879796 2.064851 3.374870 2.735973 4.463629 18 H 4.517873 2.675236 2.082347 2.606063 4.548134 19 H 4.245929 4.506574 2.556995 2.089256 2.628884 20 H 3.495381 4.113621 2.526607 3.321932 2.084620 21 H 2.111647 4.258642 4.182209 4.015146 2.804064 22 H 1.098918 5.319201 5.299269 3.000635 2.496418 23 H 1.096190 4.083436 4.736440 2.502403 3.514615 24 H 5.161035 2.185340 0.972478 4.338603 4.987476 25 H 3.907004 4.705790 3.926264 0.968731 3.539451 26 H 3.292013 5.947488 4.693161 3.737720 0.969922 27 H 1.951405 5.473692 6.510194 4.705681 4.759268 28 H 5.146051 3.205098 5.814942 5.820655 7.454399 29 H 6.093726 3.274013 5.458423 7.207787 7.749461 11 12 13 14 15 11 O 0.000000 12 O 2.985833 0.000000 13 P 3.146576 5.105549 0.000000 14 O 4.547115 6.545373 1.477432 0.000000 15 O 3.278701 4.270366 1.619464 2.606758 0.000000 16 O 3.130299 4.918315 1.609478 2.604302 2.560055 17 H 2.072533 3.634004 2.906989 4.038943 2.518372 18 H 3.366701 5.629505 4.144867 4.804487 4.481121 19 H 3.850556 5.588094 6.053157 7.014584 6.273892 20 H 2.624981 4.465937 5.453212 6.659575 5.814235 21 H 2.001538 2.409644 5.010805 6.452881 4.930432 22 H 3.389560 2.098317 6.092754 7.486683 5.423432 23 H 2.702032 2.096881 4.719304 6.024652 3.874928 24 H 3.001798 5.956232 3.647142 4.298993 4.705268 25 H 4.281929 5.279523 5.998589 6.903111 5.720497 26 H 3.982730 4.205586 7.109935 8.455784 7.044668 27 H 3.795889 0.968480 5.586645 6.964806 4.509654 28 H 4.218322 5.047512 2.136716 2.576956 0.971681 29 H 4.090738 5.785371 2.135698 2.598170 3.157934 16 17 18 19 20 16 O 0.000000 17 H 3.827036 0.000000 18 H 5.166695 2.400468 0.000000 19 H 6.594243 3.854310 2.567875 0.000000 20 H 5.394451 3.908454 3.699183 2.392864 0.000000 21 H 4.588893 3.715689 4.865593 4.269000 2.387420 22 H 6.202879 3.749894 5.037241 4.239418 3.664207 23 H 5.161830 2.233089 4.004502 4.170478 3.974564 24 H 4.058479 3.438559 2.445213 3.504071 3.198394 25 H 6.894196 3.255814 2.561789 2.223974 4.016587 26 H 6.972939 5.092012 5.328408 3.439117 2.270343 27 H 5.528201 4.033634 6.134972 6.181994 5.308428 28 H 3.235462 3.172679 4.973197 6.964703 6.704049 29 H 0.971870 4.717176 5.946657 7.474836 6.264908 21 22 23 24 25 21 H 0.000000 22 H 2.554243 0.000000 23 H 3.026674 1.768003 0.000000 24 H 4.480761 5.825951 5.088625 0.000000 25 H 4.959470 3.895683 3.319402 4.640990 0.000000 26 H 2.631625 2.784449 4.050430 5.417924 4.502020 27 H 3.353180 2.404790 2.282824 6.719082 5.553233 28 H 5.878418 6.180882 4.543604 5.381255 6.210119 29 H 5.484967 7.155835 6.103684 4.698755 7.798863 26 27 28 29 26 H 0.000000 27 H 4.878696 0.000000 28 H 7.928726 5.154199 0.000000 29 H 7.888248 6.358634 3.627690 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 6 0 0.178482 -0.465707 0.285811 2 6 0 -0.685221 -1.735728 0.335942 3 6 0 -2.167669 -1.330804 0.436482 4 6 0 -2.495385 -0.354179 -0.691429 5 6 0 -1.557401 0.876278 -0.690031 6 6 0 -1.822040 1.909031 0.404528 7 8 0 1.503570 -0.909407 -0.018894 8 8 0 -0.522957 -2.527932 -0.822885 9 8 0 -2.415761 -0.704084 1.693984 10 8 0 -3.870074 -0.005217 -0.604338 11 8 0 -0.194231 0.416081 -0.738428 12 8 0 -1.217139 3.127686 -0.020056 13 15 0 2.825385 0.009988 0.047667 14 8 0 4.057456 -0.725063 0.400521 15 8 0 2.417777 1.180549 1.089927 16 8 0 2.851030 0.728390 -1.392355 17 1 0 0.184374 0.029719 1.262266 18 1 0 -0.403503 -2.297572 1.243231 19 1 0 -2.794751 -2.222902 0.310311 20 1 0 -2.285891 -0.902732 -1.619459 21 1 0 -1.680622 1.406583 -1.641591 22 1 0 -2.910816 2.010028 0.514015 23 1 0 -1.427166 1.571808 1.369923 24 1 0 0.422642 -2.505208 -1.048807 25 1 0 -2.527565 -1.399622 2.358941 26 1 0 -4.115348 0.429162 -1.436145 27 1 0 -1.267063 3.753512 0.717374 28 1 0 3.081342 1.206621 1.799269 29 1 0 3.761632 0.729408 -1.731964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7787522 0.3195895 0.2668861 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.3056800391 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) = -1254.84172708 A.U. after 10 cycles Convg = 0.4822D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000626296 RMS 0.000088591 Step number 34 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 8.55D-02 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00075 0.00226 0.00255 0.00334 0.00467 Eigenvalues --- 0.00539 0.00700 0.00991 0.01205 0.01420 Eigenvalues --- 0.02089 0.02512 0.03124 0.03409 0.04386 Eigenvalues --- 0.04655 0.04944 0.05345 0.05489 0.05782 Eigenvalues --- 0.05954 0.06004 0.06307 0.06533 0.06879 Eigenvalues --- 0.07082 0.07339 0.07540 0.09590 0.10077 Eigenvalues --- 0.11029 0.11077 0.12025 0.13795 0.14431 Eigenvalues --- 0.14717 0.15539 0.15773 0.15835 0.16045 Eigenvalues --- 0.16128 0.16413 0.16653 0.18043 0.18881 Eigenvalues --- 0.19057 0.19888 0.21949 0.22043 0.22675 Eigenvalues --- 0.23436 0.25502 0.26836 0.27339 0.27507 Eigenvalues --- 0.28265 0.30120 0.34190 0.34298 0.34425 Eigenvalues --- 0.34441 0.34479 0.34699 0.35393 0.36968 Eigenvalues --- 0.39957 0.41407 0.41549 0.41743 0.44057 Eigenvalues --- 0.48791 0.51134 0.51322 0.51377 0.51538 Eigenvalues --- 0.60153 0.63902 0.72854 0.76878 0.96475 Eigenvalues --- 1.010721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.043 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.56564 -2.89561 1.72170 -0.21060 -0.60885 DIIS coeff's: -0.55528 0.76736 0.82789 -0.96561 -0.20959 DIIS coeff's: 0.96693 -0.99857 1.01663 -0.58548 0.16345 Cosine: 0.596 > 0.500 Length: 0.963 GDIIS step was calculated using 15 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01565013 RMS(Int)= 0.00026878 Iteration 2 RMS(Cart)= 0.00027691 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90394 0.00008 -0.00013 -0.00017 -0.00031 2.90363 R2 2.70275 -0.00045 0.00118 -0.00002 0.00116 2.70391 R3 2.64935 0.00004 -0.00016 -0.00009 -0.00025 2.64910 R4 2.06918 -0.00005 -0.00015 0.00016 0.00001 2.06919 R5 2.91026 0.00001 -0.00036 0.00015 -0.00020 2.91005 R6 2.67033 -0.00005 0.00032 0.00000 0.00032 2.67066 R7 2.08574 0.00001 -0.00011 -0.00020 -0.00031 2.08543 R8 2.88663 0.00009 -0.00006 0.00005 -0.00001 2.88662 R9 2.69618 0.00000 0.00061 0.00019 0.00080 2.69698 R10 2.07439 -0.00001 -0.00023 -0.00007 -0.00030 2.07409 R11 2.92379 -0.00008 0.00043 -0.00003 0.00040 2.92420 R12 2.68523 0.00002 -0.00006 0.00016 0.00009 2.68532 R13 2.07529 -0.00002 -0.00009 0.00001 -0.00008 2.07521 R14 2.88743 0.00001 -0.00024 0.00009 -0.00016 2.88728 R15 2.72039 0.00008 -0.00034 0.00001 -0.00034 2.72005 R16 2.07170 -0.00002 0.00002 -0.00002 0.00001 2.07171 R17 2.69331 0.00001 0.00023 0.00007 0.00030 2.69360 R18 2.07665 -0.00000 0.00007 -0.00007 -0.00000 2.07665 R19 2.07150 0.00002 -0.00024 0.00004 -0.00019 2.07131 R20 3.04528 0.00005 0.00023 0.00018 0.00041 3.04569 R21 1.83772 0.00001 0.00033 -0.00023 0.00011 1.83782 R22 1.83064 0.00003 -0.00039 -0.00003 -0.00042 1.83021 R23 1.83289 0.00000 -0.00009 -0.00004 -0.00013 1.83276 R24 1.83016 0.00001 -0.00018 0.00002 -0.00016 1.83000 R25 2.79194 -0.00024 0.00007 -0.00009 -0.00002 2.79192 R26 3.06034 -0.00002 0.00014 0.00011 0.00025 3.06059 R27 3.04147 0.00021 -0.00122 -0.00001 -0.00123 3.04024 R28 1.83621 -0.00015 0.00031 -0.00019 0.00012 1.83633 R29 1.83657 -0.00022 0.00023 0.00010 0.00033 1.83690 A1 1.84553 0.00015 -0.00060 0.00000 -0.00059 1.84493 A2 1.97602 0.00004 -0.00024 0.00003 -0.00023 1.97579 A3 1.92610 0.00001 0.00047 -0.00013 0.00034 1.92644 A4 1.86062 -0.00011 -0.00021 0.00015 -0.00006 1.86056 A5 1.90220 -0.00005 -0.00008 0.00008 -0.00000 1.90220 A6 1.94803 -0.00003 0.00058 -0.00011 0.00047 1.94850 A7 1.90272 -0.00005 -0.00047 0.00010 -0.00039 1.90233 A8 1.95200 0.00007 -0.00002 -0.00045 -0.00047 1.95153 A9 1.87975 -0.00000 0.00039 0.00041 0.00081 1.88056 A10 1.88754 -0.00003 0.00006 -0.00026 -0.00020 1.88734 A11 1.90273 0.00003 -0.00056 0.00020 -0.00036 1.90237 A12 1.93845 -0.00002 0.00056 0.00002 0.00058 1.93904 A13 1.90330 0.00003 0.00070 -0.00000 0.00069 1.90400 A14 1.91816 0.00001 -0.00114 -0.00024 -0.00138 1.91678 A15 1.90574 -0.00001 0.00007 -0.00003 0.00004 1.90577 A16 1.90990 -0.00004 0.00043 0.00019 0.00062 1.91052 A17 1.88826 0.00001 -0.00005 0.00007 0.00003 1.88829 A18 1.93794 -0.00000 0.00003 0.00001 0.00004 1.93798 A19 1.95814 -0.00000 -0.00054 -0.00011 -0.00065 1.95749 A20 1.89579 0.00003 -0.00024 0.00019 -0.00005 1.89575 A21 1.83764 0.00001 0.00040 0.00011 0.00051 1.83815 A22 1.97267 -0.00005 0.00032 -0.00013 0.00019 1.97286 A23 1.85705 0.00002 -0.00026 0.00006 -0.00020 1.85685 A24 1.93801 -0.00000 0.00034 -0.00012 0.00022 1.93822 A25 2.01881 0.00002 -0.00028 0.00016 -0.00012 2.01869 A26 1.89632 0.00003 -0.00044 -0.00004 -0.00049 1.89584 A27 1.89206 -0.00001 0.00023 0.00004 0.00028 1.89234 A28 1.98686 -0.00008 0.00083 -0.00022 0.00061 1.98747 A29 1.84976 0.00001 -0.00037 0.00012 -0.00026 1.84950 A30 1.80481 0.00002 0.00007 -0.00007 -0.00000 1.80481 A31 1.86609 0.00004 -0.00000 -0.00012 -0.00012 1.86596 A32 1.88083 0.00003 -0.00058 0.00016 -0.00042 1.88041 A33 1.93966 -0.00005 0.00063 0.00005 0.00068 1.94034 A34 1.95153 -0.00002 -0.00023 -0.00007 -0.00030 1.95123 A35 1.95251 -0.00000 0.00004 -0.00003 0.00001 1.95252 A36 1.87280 0.00001 0.00012 0.00003 0.00015 1.87295 A37 2.18236 -0.00063 0.00161 -0.00050 0.00111 2.18347 A38 1.86405 0.00001 -0.00110 0.00055 -0.00054 1.86351 A39 1.88565 0.00002 0.00059 0.00021 0.00080 1.88645 A40 1.87765 0.00000 -0.00013 0.00020 0.00007 1.87773 A41 2.01334 -0.00002 -0.00024 0.00032 0.00005 2.01340 A42 1.87949 -0.00001 0.00034 0.00009 0.00043 1.87992 A43 1.99329 0.00003 -0.00177 -0.00033 -0.00208 1.99121 A44 1.80546 0.00019 0.00300 0.00080 0.00380 1.80925 A45 1.80367 -0.00012 -0.00044 -0.00090 -0.00135 1.80232 A46 1.99962 -0.00011 -0.00067 -0.00051 -0.00119 1.99843 A47 2.00696 0.00001 0.00234 0.00118 0.00349 2.01045 A48 1.83092 0.00001 -0.00241 -0.00030 -0.00269 1.82823 A49 1.89372 -0.00012 -0.00024 0.00041 0.00017 1.89389 A50 1.90503 0.00015 -0.00058 0.00087 0.00029 1.90532 D1 -2.98557 0.00002 0.00038 0.00024 0.00062 -2.98495 D2 -0.89914 -0.00000 0.00013 -0.00030 -0.00017 -0.89932 D3 1.23545 0.00002 0.00109 -0.00028 0.00081 1.23626 D4 -0.95473 0.00000 -0.00038 0.00044 0.00006 -0.95467 D5 1.13170 -0.00002 -0.00064 -0.00010 -0.00074 1.13096 D6 -3.01690 -0.00000 0.00032 -0.00008 0.00025 -3.01665 D7 1.24301 -0.00000 0.00058 0.00021 0.00078 1.24380 D8 -2.95374 -0.00003 0.00032 -0.00033 -0.00001 -2.95375 D9 -0.81915 -0.00001 0.00128 -0.00031 0.00097 -0.81818 D10 -2.96237 -0.00009 0.00233 0.00054 0.00287 -2.95950 D11 1.21313 -0.00016 0.00303 0.00043 0.00347 1.21660 D12 -0.89182 -0.00003 0.00253 0.00043 0.00295 -0.88888 D13 1.01533 -0.00002 0.00169 -0.00046 0.00123 1.01657 D14 3.03724 0.00011 0.00071 -0.00035 0.00035 3.03759 D15 -1.17065 -0.00004 0.00080 -0.00022 0.00058 -1.17008 D16 0.92438 -0.00001 -0.00012 0.00001 -0.00010 0.92428 D17 -1.16921 0.00002 -0.00037 -0.00007 -0.00045 -1.16966 D18 2.98432 0.00002 0.00027 0.00008 0.00035 2.98467 D19 -1.20160 -0.00004 0.00016 0.00066 0.00082 -1.20078 D20 2.98800 -0.00002 -0.00010 0.00057 0.00047 2.98848 D21 0.85834 -0.00001 0.00055 0.00073 0.00127 0.85962 D22 2.97203 -0.00002 -0.00023 0.00067 0.00044 2.97248 D23 0.87845 0.00000 -0.00049 0.00059 0.00010 0.87855 D24 -1.25121 0.00001 0.00016 0.00074 0.00090 -1.25031 D25 0.69769 0.00003 -0.00480 -0.00018 -0.00498 0.69271 D26 2.79303 -0.00001 -0.00537 -0.00051 -0.00588 2.78715 D27 -1.40297 0.00000 -0.00568 -0.00042 -0.00610 -1.40906 D28 -0.96590 -0.00002 0.00016 -0.00019 -0.00003 -0.96593 D29 3.12379 0.00002 0.00030 -0.00009 0.00021 3.12400 D30 1.04680 0.00001 -0.00018 -0.00011 -0.00029 1.04650 D31 1.13277 -0.00001 -0.00055 -0.00036 -0.00091 1.13186 D32 -1.06072 0.00003 -0.00041 -0.00026 -0.00067 -1.06139 D33 -3.13772 0.00002 -0.00089 -0.00028 -0.00118 -3.13889 D34 -3.03680 -0.00003 -0.00030 -0.00019 -0.00048 -3.03728 D35 1.05289 0.00001 -0.00015 -0.00009 -0.00024 1.05265 D36 -1.02411 -0.00000 -0.00064 -0.00011 -0.00075 -1.02485 D37 -1.41549 0.00004 -0.03195 -0.00586 -0.03780 -1.45330 D38 2.77812 0.00002 -0.03237 -0.00583 -0.03819 2.73993 D39 0.69489 0.00003 -0.03260 -0.00605 -0.03865 0.65625 D40 -1.29995 0.00004 -0.00023 0.00025 0.00001 -1.29994 D41 0.95948 -0.00002 0.00029 0.00004 0.00033 0.95981 D42 2.90958 0.00002 0.00027 -0.00005 0.00022 2.90980 D43 0.85092 0.00004 -0.00072 0.00032 -0.00040 0.85051 D44 3.11036 -0.00002 -0.00021 0.00011 -0.00009 3.11027 D45 -1.22273 0.00002 -0.00022 0.00003 -0.00020 -1.22293 D46 2.98236 0.00002 -0.00028 0.00013 -0.00015 2.98221 D47 -1.04139 -0.00004 0.00024 -0.00007 0.00017 -1.04122 D48 0.90870 -0.00001 0.00022 -0.00016 0.00006 0.90876 D49 -2.90104 0.00001 0.00735 0.00486 0.01221 -2.88883 D50 1.19716 0.00002 0.00800 0.00495 0.01295 1.21011 D51 -0.88825 0.00004 0.00787 0.00504 0.01292 -0.87533 D52 -2.79485 -0.00002 -0.00086 -0.00097 -0.00183 -2.79668 D53 -0.69431 -0.00001 -0.00144 -0.00103 -0.00248 -0.69679 D54 1.35299 -0.00001 -0.00129 -0.00087 -0.00217 1.35083 D55 1.27369 -0.00001 -0.00075 -0.00085 -0.00159 1.27210 D56 -2.90896 0.00000 -0.00133 -0.00092 -0.00224 -2.91120 D57 -0.86165 -0.00000 -0.00118 -0.00076 -0.00193 -0.86358 D58 -0.69803 -0.00001 -0.00101 -0.00073 -0.00174 -0.69977 D59 1.40250 0.00001 -0.00159 -0.00080 -0.00239 1.40012 D60 -2.83337 0.00000 -0.00144 -0.00064 -0.00208 -2.83545 D61 -0.98225 0.00003 -0.00156 0.00018 -0.00138 -0.98363 D62 1.29478 0.00002 -0.00164 0.00018 -0.00146 1.29332 D63 -2.98988 0.00002 -0.00168 0.00019 -0.00148 -2.99136 D64 -3.00279 -0.00002 0.02454 0.00171 0.02624 -2.97654 D65 1.22569 -0.00007 0.02537 0.00163 0.02700 1.25269 D66 -0.87551 -0.00006 0.02534 0.00166 0.02700 -0.84851 D67 2.60201 0.00010 0.01208 0.00219 0.01422 2.61623 D68 0.41713 0.00008 0.01181 0.00245 0.01426 0.43139 D69 -1.48837 0.00004 0.01349 0.00281 0.01636 -1.47201 D70 2.18537 -0.00002 -0.04669 -0.01311 -0.05979 2.12558 D71 0.00458 -0.00013 -0.04623 -0.01296 -0.05920 -0.05462 D72 -2.21270 -0.00007 -0.04692 -0.01390 -0.06082 -2.27352 D73 -2.40195 -0.00011 -0.01881 -0.01466 -0.03344 -2.43538 D74 -0.21795 -0.00015 -0.01986 -0.01501 -0.03491 -0.25286 D75 1.99482 -0.00027 -0.02107 -0.01511 -0.03618 1.95864 Item Value Threshold Converged? Maximum Force 0.000626 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.084487 0.010000 NO RMS Displacement 0.015607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536537 0.000000 3 C 2.504530 1.539933 0.000000 4 C 2.849159 2.498699 1.527536 0.000000 5 C 2.401130 2.938836 2.551611 1.547418 0.000000 6 C 3.106904 3.818242 3.257712 2.603211 1.527881 7 O 1.430850 2.366147 3.723014 4.093331 3.607046 8 O 2.443790 1.413251 2.392402 2.938212 3.560102 9 O 2.959890 2.428760 1.427183 2.413116 2.986037 10 O 4.170758 3.744935 2.395547 1.421009 2.476836 11 O 1.401843 2.454283 2.884558 2.426714 1.439390 12 O 3.865107 4.904149 4.580628 3.769810 2.373443 13 P 2.701341 3.931394 5.185183 5.386616 4.531078 14 O 3.892032 4.848689 6.255328 6.653727 5.941847 15 O 2.904494 4.330657 5.279288 5.465676 4.389578 16 O 3.364742 4.639338 5.716220 5.490455 4.452269 17 H 1.094969 2.175211 2.839953 3.339050 2.749842 18 H 2.147690 1.103560 2.166951 3.449095 3.891274 19 H 3.453180 2.165021 1.097562 2.141214 3.483468 20 H 3.145767 2.661737 2.103718 1.098156 2.135281 21 H 3.267378 3.844363 3.471070 2.160703 1.096303 22 H 3.966010 4.361771 3.424350 2.686459 2.136629 23 H 2.812365 3.543666 3.136174 3.016019 2.178440 24 H 2.446890 1.932949 3.207432 3.639941 3.930768 25 H 3.555602 2.774240 1.957819 3.219670 3.929570 26 H 4.714542 4.425915 3.223271 1.947475 2.708084 27 H 4.465530 5.522464 5.166762 4.514545 3.214521 28 H 3.661163 4.969757 5.965146 6.300586 5.286053 29 H 4.279469 5.496060 6.640973 6.430547 5.407363 6 7 8 9 10 6 C 0.000000 7 O 4.380152 0.000000 8 O 4.782860 2.714395 0.000000 9 O 2.972993 4.281113 3.638827 0.000000 10 O 2.979438 5.480927 4.197165 2.809376 0.000000 11 O 2.487246 2.271280 2.962302 3.478398 3.702169 12 O 1.425393 4.866902 5.753096 4.364135 4.147979 13 P 5.036131 1.611709 4.290328 5.539258 6.729720 14 O 6.449587 2.593083 5.065004 6.605215 8.024584 15 O 4.379070 2.540440 5.111628 5.229872 6.638852 16 O 5.124651 2.525054 4.725402 6.256714 6.795990 17 H 2.879450 2.065385 3.374802 2.734683 4.464020 18 H 4.517321 2.675859 2.082777 2.604331 4.547797 19 H 4.245120 4.506166 2.557267 2.089533 2.628705 20 H 3.495240 4.113924 2.527094 3.322908 2.084783 21 H 2.111383 4.258941 4.182317 4.015192 2.804791 22 H 1.098917 5.320252 5.299686 3.002759 2.496654 23 H 1.096088 4.085468 4.736198 2.499544 3.513175 24 H 5.157164 2.182445 0.972534 4.337240 4.985120 25 H 3.908886 4.730802 3.938581 0.968508 3.521903 26 H 3.301422 5.949607 4.689809 3.740739 0.969853 27 H 1.951771 5.455982 6.500801 4.700557 4.768215 28 H 5.160717 3.186339 5.790120 5.793677 7.452807 29 H 6.068623 3.282586 5.476416 7.199026 7.741812 11 12 13 14 15 11 O 0.000000 12 O 2.985270 0.000000 13 P 3.149975 5.106955 0.000000 14 O 4.548161 6.550900 1.477421 0.000000 15 O 3.301670 4.294790 1.619597 2.605873 0.000000 16 O 3.118391 4.894374 1.608825 2.606616 2.556990 17 H 2.072747 3.631576 2.907778 4.046920 2.525475 18 H 3.366606 5.627928 4.144698 4.806221 4.480432 19 H 3.849563 5.587396 6.053416 7.013423 6.282578 20 H 2.624282 4.466174 5.455544 6.656243 5.833158 21 H 2.001387 2.409914 5.014218 6.453239 4.956995 22 H 3.389658 2.098246 6.096066 7.494055 5.445752 23 H 2.703826 2.096945 4.723836 6.036191 3.894769 24 H 2.996537 5.950750 3.644403 4.288727 4.708085 25 H 4.294869 5.283392 6.025412 6.938134 5.750878 26 H 3.986447 4.217710 7.116349 8.458597 7.072756 27 H 3.785673 0.968396 5.567905 6.951823 4.508884 28 H 4.228787 5.079027 2.136999 2.576513 0.971746 29 H 4.080820 5.748988 2.135431 2.605883 3.140200 16 17 18 19 20 16 O 0.000000 17 H 3.812577 0.000000 18 H 5.163646 2.401000 0.000000 19 H 6.588510 3.854160 2.566980 0.000000 20 H 5.389425 3.909044 3.699803 2.393539 0.000000 21 H 4.575360 3.715473 4.865832 4.269196 2.387688 22 H 6.184013 3.751052 5.038299 4.240139 3.664006 23 H 5.144395 2.234148 4.003949 4.168462 3.974280 24 H 4.060674 3.436742 2.447688 3.504301 3.195665 25 H 6.905212 3.280963 2.585735 2.214686 4.013334 26 H 6.966235 5.096508 5.327288 3.434508 2.266424 27 H 5.485594 4.015347 6.121943 6.179471 5.309324 28 H 3.253878 3.151484 4.930286 6.937594 6.701852 29 H 0.972043 4.705146 5.956398 7.480201 6.267716 21 22 23 24 25 21 H 0.000000 22 H 2.552629 0.000000 23 H 3.026932 1.768019 0.000000 24 H 4.476338 5.823099 5.086244 0.000000 25 H 4.960018 3.891097 3.325814 4.658059 0.000000 26 H 2.638898 2.794048 4.057303 5.412429 4.485804 27 H 3.355972 2.414941 2.274803 6.703279 5.552708 28 H 5.900604 6.193052 4.549350 5.356177 6.203343 29 H 5.468396 7.131566 6.081466 4.719384 7.817551 26 27 28 29 26 H 0.000000 27 H 4.901758 0.000000 28 H 7.940573 5.162827 0.000000 29 H 7.883159 6.300683 3.637953 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 6 0 0.178020 -0.464397 0.283854 2 6 0 -0.684830 -1.734758 0.335018 3 6 0 -2.167166 -1.330096 0.436617 4 6 0 -2.496924 -0.353697 -0.690889 5 6 0 -1.559073 0.877130 -0.689924 6 6 0 -1.822977 1.909231 0.405312 7 8 0 1.503245 -0.908342 -0.022777 8 8 0 -0.523378 -2.526330 -0.824562 9 8 0 -2.412680 -0.703630 1.695233 10 8 0 -3.871688 -0.005342 -0.601783 11 8 0 -0.196257 0.416648 -0.740275 12 8 0 -1.216576 3.127657 -0.018318 13 15 0 2.826859 0.008746 0.045043 14 8 0 4.059514 -0.735132 0.376679 15 8 0 2.435432 1.167481 1.106745 16 8 0 2.836957 0.748594 -1.383538 17 1 0 0.185279 0.031141 1.260249 18 1 0 -0.402847 -2.296642 1.242000 19 1 0 -2.794124 -2.222250 0.311599 20 1 0 -2.288193 -0.901582 -1.619436 21 1 0 -1.683295 1.408112 -1.640979 22 1 0 -2.911745 2.011435 0.513743 23 1 0 -1.429326 1.571347 1.370860 24 1 0 0.421331 -2.498736 -1.053880 25 1 0 -2.557744 -1.398744 2.353853 26 1 0 -4.121258 0.418814 -1.437498 27 1 0 -1.244349 3.745285 0.727037 28 1 0 3.076022 1.145888 1.837134 29 1 0 3.748506 0.781423 -1.719498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7788704 0.3194218 0.2668038 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.1549826813 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) = -1254.84174911 A.U. after 10 cycles Convg = 0.6151D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000958375 RMS 0.000134152 Step number 35 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.05D+00 RLast= 1.49D-01 DXMaxT set to 3.63D-01 Eigenvalues --- 0.00044 0.00219 0.00255 0.00328 0.00428 Eigenvalues --- 0.00518 0.00677 0.00989 0.01204 0.01464 Eigenvalues --- 0.01998 0.02415 0.03134 0.03412 0.04393 Eigenvalues --- 0.04656 0.04946 0.05347 0.05489 0.05800 Eigenvalues --- 0.05959 0.06008 0.06335 0.06561 0.06895 Eigenvalues --- 0.07094 0.07349 0.07584 0.09610 0.10047 Eigenvalues --- 0.11013 0.11066 0.12046 0.13846 0.14456 Eigenvalues --- 0.14710 0.15536 0.15818 0.15881 0.16063 Eigenvalues --- 0.16133 0.16416 0.16665 0.18096 0.19029 Eigenvalues --- 0.19047 0.19879 0.21958 0.22086 0.22662 Eigenvalues --- 0.23422 0.25567 0.26850 0.27362 0.27939 Eigenvalues --- 0.28432 0.32101 0.34257 0.34312 0.34425 Eigenvalues --- 0.34441 0.34503 0.34700 0.35410 0.37080 Eigenvalues --- 0.40412 0.41415 0.41552 0.41788 0.44258 Eigenvalues --- 0.49314 0.51148 0.51317 0.51380 0.51625 Eigenvalues --- 0.60462 0.66923 0.74322 0.77882 0.96375 Eigenvalues --- 1.021551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.76324 -2.24921 -0.57816 1.11645 -0.36959 DIIS coeff's: 0.29743 -0.60261 0.47852 0.23600 -0.31978 DIIS coeff's: -0.14113 0.81605 -0.81045 0.56855 -0.29157 DIIS coeff's: 0.08625 Cosine: 0.803 > 0.500 Length: 1.524 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02814168 RMS(Int)= 0.00072456 Iteration 2 RMS(Cart)= 0.00075497 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90363 0.00017 -0.00028 0.00004 -0.00024 2.90340 R2 2.70391 -0.00077 0.00126 -0.00009 0.00118 2.70509 R3 2.64910 0.00004 -0.00049 0.00001 -0.00048 2.64862 R4 2.06919 -0.00002 0.00000 0.00016 0.00016 2.06935 R5 2.91005 0.00007 -0.00030 0.00001 -0.00029 2.90976 R6 2.67066 -0.00006 0.00028 0.00004 0.00032 2.67098 R7 2.08543 0.00000 -0.00033 -0.00009 -0.00042 2.08501 R8 2.88662 0.00013 0.00011 0.00009 0.00021 2.88683 R9 2.69698 -0.00003 0.00099 0.00004 0.00104 2.69802 R10 2.07409 -0.00001 -0.00040 -0.00002 -0.00041 2.07368 R11 2.92420 -0.00017 0.00030 -0.00002 0.00028 2.92447 R12 2.68532 0.00003 0.00014 0.00017 0.00030 2.68562 R13 2.07521 -0.00002 -0.00013 -0.00004 -0.00017 2.07504 R14 2.88728 0.00005 -0.00036 0.00026 -0.00010 2.88717 R15 2.72005 0.00017 -0.00014 -0.00008 -0.00022 2.71983 R16 2.07171 -0.00003 -0.00004 -0.00004 -0.00007 2.07164 R17 2.69360 -0.00004 0.00031 0.00007 0.00038 2.69398 R18 2.07665 -0.00001 0.00002 -0.00006 -0.00004 2.07662 R19 2.07131 0.00004 -0.00025 0.00001 -0.00024 2.07107 R20 3.04569 -0.00006 -0.00040 0.00072 0.00032 3.04601 R21 1.83782 -0.00001 0.00022 -0.00012 0.00010 1.83792 R22 1.83021 0.00005 -0.00049 -0.00009 -0.00059 1.82963 R23 1.83276 0.00002 -0.00018 -0.00005 -0.00023 1.83252 R24 1.83000 0.00004 -0.00022 0.00001 -0.00020 1.82980 R25 2.79192 -0.00037 -0.00017 -0.00014 -0.00031 2.79161 R26 3.06059 0.00023 0.00090 0.00009 0.00099 3.06159 R27 3.04024 0.00023 -0.00149 -0.00029 -0.00179 3.03845 R28 1.83633 -0.00018 0.00016 -0.00001 0.00015 1.83648 R29 1.83690 -0.00033 0.00026 0.00014 0.00040 1.83730 A1 1.84493 0.00024 -0.00055 -0.00022 -0.00077 1.84417 A2 1.97579 0.00003 -0.00020 -0.00003 -0.00023 1.97556 A3 1.92644 -0.00001 0.00030 0.00001 0.00031 1.92675 A4 1.86056 -0.00013 0.00028 0.00023 0.00051 1.86107 A5 1.90220 -0.00009 -0.00055 0.00017 -0.00038 1.90182 A6 1.94850 -0.00003 0.00062 -0.00015 0.00047 1.94897 A7 1.90233 -0.00007 -0.00073 0.00019 -0.00055 1.90178 A8 1.95153 0.00008 -0.00035 -0.00005 -0.00040 1.95114 A9 1.88056 -0.00001 0.00073 0.00019 0.00092 1.88148 A10 1.88734 0.00000 -0.00011 -0.00027 -0.00037 1.88697 A11 1.90237 0.00003 -0.00028 -0.00015 -0.00043 1.90194 A12 1.93904 -0.00004 0.00070 0.00009 0.00079 1.93983 A13 1.90400 0.00003 0.00094 -0.00001 0.00093 1.90493 A14 1.91678 0.00004 -0.00125 -0.00049 -0.00174 1.91504 A15 1.90577 -0.00002 -0.00009 0.00012 0.00003 1.90580 A16 1.91052 -0.00006 0.00053 0.00031 0.00084 1.91136 A17 1.88829 0.00002 -0.00005 0.00000 -0.00004 1.88824 A18 1.93798 -0.00001 -0.00004 0.00008 0.00004 1.93802 A19 1.95749 0.00000 -0.00063 -0.00004 -0.00067 1.95682 A20 1.89575 0.00003 -0.00009 -0.00000 -0.00009 1.89566 A21 1.83815 0.00001 0.00077 -0.00001 0.00076 1.83891 A22 1.97286 -0.00007 -0.00016 -0.00006 -0.00022 1.97264 A23 1.85685 0.00003 -0.00013 0.00009 -0.00004 1.85680 A24 1.93822 -0.00000 0.00031 0.00004 0.00036 1.93858 A25 2.01869 0.00006 -0.00020 0.00020 0.00000 2.01870 A26 1.89584 0.00006 -0.00039 -0.00003 -0.00043 1.89541 A27 1.89234 -0.00003 0.00039 -0.00007 0.00033 1.89267 A28 1.98747 -0.00015 0.00020 0.00002 0.00023 1.98769 A29 1.84950 0.00002 -0.00006 0.00001 -0.00005 1.84945 A30 1.80481 0.00003 0.00013 -0.00018 -0.00005 1.80476 A31 1.86596 0.00005 -0.00020 0.00024 0.00005 1.86601 A32 1.88041 0.00007 -0.00043 0.00011 -0.00032 1.88008 A33 1.94034 -0.00009 0.00053 0.00008 0.00061 1.94095 A34 1.95123 -0.00003 -0.00027 -0.00023 -0.00050 1.95073 A35 1.95252 0.00000 0.00005 0.00001 0.00006 1.95258 A36 1.87295 -0.00000 0.00031 -0.00022 0.00009 1.87304 A37 2.18347 -0.00096 0.00000 -0.00055 -0.00055 2.18293 A38 1.86351 0.00013 -0.00034 0.00011 -0.00023 1.86328 A39 1.88645 0.00002 0.00100 0.00020 0.00120 1.88765 A40 1.87773 0.00001 -0.00005 0.00020 0.00015 1.87787 A41 2.01340 -0.00002 0.00008 0.00006 0.00012 2.01352 A42 1.87992 -0.00000 0.00029 0.00034 0.00063 1.88055 A43 1.99121 -0.00000 -0.00245 -0.00094 -0.00338 1.98783 A44 1.80925 0.00024 0.00476 0.00152 0.00628 1.81554 A45 1.80232 -0.00011 -0.00205 -0.00142 -0.00347 1.79885 A46 1.99843 -0.00011 -0.00204 -0.00065 -0.00268 1.99575 A47 2.01045 0.00008 0.00433 0.00234 0.00665 2.01710 A48 1.82823 -0.00008 -0.00250 -0.00099 -0.00347 1.82476 A49 1.89389 -0.00018 -0.00008 0.00077 0.00069 1.89458 A50 1.90532 0.00026 0.00051 0.00172 0.00223 1.90755 D1 -2.98495 -0.00000 -0.00033 0.00023 -0.00010 -2.98505 D2 -0.89932 0.00001 -0.00116 -0.00001 -0.00116 -0.90048 D3 1.23626 -0.00000 -0.00001 0.00020 0.00020 1.23645 D4 -0.95467 0.00000 -0.00044 0.00036 -0.00008 -0.95475 D5 1.13096 0.00001 -0.00127 0.00013 -0.00114 1.12982 D6 -3.01665 0.00000 -0.00012 0.00034 0.00022 -3.01643 D7 1.24380 -0.00003 0.00048 0.00015 0.00062 1.24442 D8 -2.95375 -0.00002 -0.00035 -0.00009 -0.00044 -2.95419 D9 -0.81818 -0.00002 0.00080 0.00012 0.00092 -0.81726 D10 -2.95950 -0.00009 -0.00578 0.00027 -0.00551 -2.96501 D11 1.21660 -0.00018 -0.00540 0.00030 -0.00510 1.21150 D12 -0.88888 -0.00002 -0.00599 0.00025 -0.00575 -0.89463 D13 1.01657 -0.00007 0.00159 -0.00015 0.00145 1.01801 D14 3.03759 0.00016 0.00100 -0.00028 0.00071 3.03830 D15 -1.17008 -0.00005 0.00085 -0.00002 0.00083 -1.16925 D16 0.92428 0.00000 0.00008 -0.00026 -0.00018 0.92409 D17 -1.16966 0.00003 -0.00039 -0.00033 -0.00072 -1.17038 D18 2.98467 0.00003 0.00052 -0.00020 0.00032 2.98499 D19 -1.20078 -0.00006 0.00101 -0.00016 0.00085 -1.19993 D20 2.98848 -0.00003 0.00054 -0.00023 0.00031 2.98879 D21 0.85962 -0.00003 0.00144 -0.00009 0.00135 0.86097 D22 2.97248 -0.00003 0.00039 -0.00001 0.00037 2.97285 D23 0.87855 0.00000 -0.00009 -0.00008 -0.00017 0.87838 D24 -1.25031 0.00000 0.00082 0.00005 0.00087 -1.24944 D25 0.69271 0.00006 -0.00510 0.00060 -0.00449 0.68822 D26 2.78715 0.00003 -0.00628 0.00063 -0.00565 2.78150 D27 -1.40906 0.00004 -0.00627 0.00033 -0.00594 -1.41501 D28 -0.96593 -0.00004 0.00021 0.00005 0.00025 -0.96568 D29 3.12400 0.00003 0.00092 0.00017 0.00109 3.12509 D30 1.04650 0.00001 0.00018 0.00013 0.00031 1.04681 D31 1.13186 -0.00001 -0.00042 -0.00037 -0.00080 1.13106 D32 -1.06139 0.00005 0.00029 -0.00026 0.00003 -1.06136 D33 -3.13889 0.00004 -0.00045 -0.00030 -0.00074 -3.13964 D34 -3.03728 -0.00005 -0.00019 -0.00009 -0.00028 -3.03756 D35 1.05265 0.00002 0.00053 0.00003 0.00055 1.05320 D36 -1.02485 0.00000 -0.00021 -0.00001 -0.00022 -1.02508 D37 -1.45330 0.00006 -0.04394 -0.00876 -0.05270 -1.50600 D38 2.73993 0.00003 -0.04465 -0.00864 -0.05329 2.68664 D39 0.65625 0.00006 -0.04491 -0.00889 -0.05380 0.60245 D40 -1.29994 0.00008 -0.00009 0.00005 -0.00005 -1.29999 D41 0.95981 -0.00003 -0.00033 0.00022 -0.00011 0.95970 D42 2.90980 0.00003 -0.00018 -0.00004 -0.00022 2.90958 D43 0.85051 0.00007 -0.00082 -0.00004 -0.00086 0.84966 D44 3.11027 -0.00004 -0.00106 0.00013 -0.00092 3.10934 D45 -1.22293 0.00002 -0.00090 -0.00013 -0.00103 -1.22396 D46 2.98221 0.00004 -0.00062 0.00003 -0.00058 2.98163 D47 -1.04122 -0.00006 -0.00085 0.00020 -0.00065 -1.04187 D48 0.90876 -0.00001 -0.00070 -0.00006 -0.00075 0.90801 D49 -2.88883 -0.00003 0.01960 0.00232 0.02191 -2.86692 D50 1.21011 -0.00001 0.02059 0.00242 0.02301 1.23312 D51 -0.87533 -0.00000 0.02065 0.00232 0.02297 -0.85236 D52 -2.79668 -0.00003 -0.00491 -0.00090 -0.00581 -2.80249 D53 -0.69679 -0.00000 -0.00557 -0.00097 -0.00654 -0.70333 D54 1.35083 -0.00001 -0.00516 -0.00112 -0.00628 1.34454 D55 1.27210 -0.00003 -0.00436 -0.00106 -0.00541 1.26668 D56 -2.91120 -0.00001 -0.00501 -0.00113 -0.00615 -2.91735 D57 -0.86358 -0.00002 -0.00460 -0.00128 -0.00589 -0.86947 D58 -0.69977 -0.00001 -0.00457 -0.00086 -0.00543 -0.70520 D59 1.40012 0.00002 -0.00523 -0.00093 -0.00617 1.39395 D60 -2.83545 0.00001 -0.00482 -0.00108 -0.00591 -2.84136 D61 -0.98363 0.00005 -0.00113 -0.00021 -0.00134 -0.98497 D62 1.29332 0.00007 -0.00157 0.00005 -0.00152 1.29179 D63 -2.99136 0.00004 -0.00148 -0.00003 -0.00151 -2.99288 D64 -2.97654 -0.00004 0.03250 0.00124 0.03374 -2.94281 D65 1.25269 -0.00014 0.03329 0.00108 0.03437 1.28706 D66 -0.84851 -0.00011 0.03305 0.00151 0.03456 -0.81395 D67 2.61623 0.00006 0.03207 0.00270 0.03474 2.65097 D68 0.43139 0.00003 0.03269 0.00299 0.03567 0.46706 D69 -1.47201 0.00007 0.03445 0.00403 0.03852 -1.43349 D70 2.12558 0.00001 -0.07387 -0.01757 -0.09144 2.03414 D71 -0.05462 -0.00009 -0.07299 -0.01710 -0.09009 -0.14471 D72 -2.27352 -0.00005 -0.07528 -0.01891 -0.09419 -2.36771 D73 -2.43538 -0.00013 -0.06272 -0.01987 -0.08256 -2.51794 D74 -0.25286 -0.00017 -0.06462 -0.02067 -0.08531 -0.33816 D75 1.95864 -0.00033 -0.06630 -0.02069 -0.08700 1.87164 Item Value Threshold Converged? Maximum Force 0.000958 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.168939 0.010000 NO RMS Displacement 0.028102 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536411 0.000000 3 C 2.503815 1.539780 0.000000 4 C 2.849359 2.499490 1.527645 0.000000 5 C 2.400911 2.939112 2.551248 1.547565 0.000000 6 C 3.106111 3.817955 3.257213 2.603293 1.527826 7 O 1.431472 2.365844 3.722587 4.094168 3.607730 8 O 2.443498 1.413423 2.392090 2.938319 3.559713 9 O 2.958056 2.427591 1.427732 2.414361 2.986197 10 O 4.170582 3.745519 2.395686 1.421168 2.476908 11 O 1.401591 2.453783 2.883384 2.426371 1.439271 12 O 3.859812 4.900951 4.579287 3.771100 2.373594 13 P 2.701654 3.931650 5.184796 5.385492 4.529044 14 O 3.896920 4.851885 6.259927 6.651756 5.939734 15 O 2.923445 4.342422 5.297656 5.495371 4.425706 16 O 3.339428 4.622792 5.688979 5.456912 4.409251 17 H 1.095054 2.175388 2.839777 3.339519 2.749718 18 H 2.148111 1.103338 2.166329 3.449310 3.891312 19 H 3.452442 2.164745 1.097345 2.141119 3.483079 20 H 3.146772 2.663550 2.104329 1.098064 2.135309 21 H 3.267147 3.844841 3.470977 2.161048 1.096266 22 H 3.967985 4.365519 3.428608 2.688468 2.136326 23 H 2.813649 3.542566 3.132510 3.013596 2.178732 24 H 2.444772 1.932983 3.206280 3.637466 3.926854 25 H 3.584392 2.798722 1.958885 3.211813 3.932926 26 H 4.718900 4.424982 3.221001 1.947627 2.718658 27 H 4.442806 5.506632 5.160455 4.516648 3.212231 28 H 3.640522 4.929497 5.935589 6.296376 5.302540 29 H 4.267809 5.506377 6.632176 6.407074 5.360184 6 7 8 9 10 6 C 0.000000 7 O 4.380231 0.000000 8 O 4.782197 2.713925 0.000000 9 O 2.972739 4.279371 3.638225 0.000000 10 O 2.978980 5.481599 4.197766 2.810612 0.000000 11 O 2.487284 2.272015 2.960918 3.477314 3.701924 12 O 1.425592 4.861639 5.750172 4.362425 4.151135 13 P 5.034798 1.611879 4.288930 5.538702 6.728520 14 O 6.456676 2.590258 5.055554 6.618109 8.024500 15 O 4.414244 2.547250 5.123697 5.243912 6.669387 16 O 5.074859 2.520975 4.719196 6.223095 6.758779 17 H 2.878534 2.065716 3.374892 2.732798 4.463740 18 H 4.516722 2.676094 2.083307 2.602020 4.547467 19 H 4.244450 4.505617 2.557309 2.089870 2.628930 20 H 3.495154 4.115631 2.528303 3.324288 2.085099 21 H 2.111267 4.259672 4.182166 4.015704 2.805534 22 H 1.098897 5.322496 5.302080 3.009482 2.497629 23 H 1.095961 4.088486 4.735181 2.493952 3.508238 24 H 5.153465 2.180563 0.972586 4.335840 4.983371 25 H 3.910689 4.764695 3.955823 0.968197 3.496088 26 H 3.317356 5.953563 4.684205 3.745096 0.969730 27 H 1.952292 5.429296 6.486840 4.693595 4.780287 28 H 5.184136 3.156613 5.753387 5.760071 7.451411 29 H 6.000178 3.302579 5.509323 7.174092 7.709436 11 12 13 14 15 11 O 0.000000 12 O 2.982410 0.000000 13 P 3.147872 5.098062 0.000000 14 O 4.542951 6.548421 1.477257 0.000000 15 O 3.336252 4.327292 1.620122 2.603942 0.000000 16 O 3.080639 4.833887 1.607880 2.611143 2.553238 17 H 2.072919 3.624934 2.909700 4.064063 2.540036 18 H 3.366434 5.623798 4.147449 4.818690 4.482484 19 H 3.848332 5.586645 6.052988 7.016192 6.298268 20 H 2.624124 4.467270 5.454256 6.647527 5.863088 21 H 2.001221 2.412044 5.010780 6.444458 4.996890 22 H 3.390010 2.098061 6.096062 7.503292 5.480748 23 H 2.706691 2.097061 4.728700 6.055509 3.928430 24 H 2.991520 5.943349 3.641059 4.273682 4.715390 25 H 4.312027 5.287008 6.063791 6.996624 5.796843 26 H 3.993207 4.240393 7.120569 8.458844 7.116878 27 H 3.770267 0.968289 5.533970 6.927619 4.508509 28 H 4.242309 5.121126 2.138010 2.578637 0.971825 29 H 4.046267 5.652711 2.136269 2.626594 3.100282 16 17 18 19 20 16 O 0.000000 17 H 3.782082 0.000000 18 H 5.153266 2.401672 0.000000 19 H 6.566053 3.853780 2.565920 0.000000 20 H 5.363211 3.910150 3.701106 2.394221 0.000000 21 H 4.530757 3.715134 4.866042 4.269271 2.387749 22 H 6.134228 3.753731 5.042404 4.244180 3.664667 23 H 5.102983 2.235759 4.002412 4.163910 3.972790 24 H 4.060379 3.435601 2.450438 3.504352 3.193869 25 H 6.907078 3.314913 2.619784 2.202575 4.008144 26 H 6.934841 5.103553 5.325377 3.426459 2.259602 27 H 5.402841 3.988115 6.102668 6.175817 5.310522 28 H 3.281178 3.125737 4.870858 6.900672 6.698277 29 H 0.972256 4.677011 5.975700 7.482959 6.259307 21 22 23 24 25 21 H 0.000000 22 H 2.549632 0.000000 23 H 3.027639 1.767961 0.000000 24 H 4.471955 5.822171 5.084138 0.000000 25 H 4.959679 3.886906 3.331568 4.681830 0.000000 26 H 2.651346 2.810700 4.067260 5.405589 4.461631 27 H 3.360596 2.427889 2.264908 6.682033 5.550821 28 H 5.931206 6.214042 4.564248 5.319069 6.197783 29 H 5.413652 7.064050 6.023773 4.763766 7.834195 26 27 28 29 26 H 0.000000 27 H 4.937667 0.000000 28 H 7.959095 5.177011 0.000000 29 H 7.853272 6.174985 3.641779 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 6 0 0.177416 -0.465196 0.284009 2 6 0 -0.686921 -1.734410 0.334762 3 6 0 -2.168437 -1.327188 0.435774 4 6 0 -2.497334 -0.349841 -0.691311 5 6 0 -1.557164 0.879400 -0.689472 6 6 0 -1.819106 1.911106 0.406531 7 8 0 1.502471 -0.911975 -0.022146 8 8 0 -0.526632 -2.525153 -0.825754 9 8 0 -2.411262 -0.701237 1.695791 10 8 0 -3.871472 0.001235 -0.600698 11 8 0 -0.195496 0.415946 -0.740189 12 8 0 -1.203740 3.126820 -0.012607 13 15 0 2.826532 0.005210 0.039389 14 8 0 4.063765 -0.748650 0.327897 15 8 0 2.465986 1.142030 1.135949 16 8 0 2.798187 0.779501 -1.369493 17 1 0 0.185606 0.030221 1.260553 18 1 0 -0.406937 -2.297130 1.241574 19 1 0 -2.796802 -2.218097 0.310853 20 1 0 -2.290076 -0.896984 -1.620516 21 1 0 -1.680115 1.411459 -1.640047 22 1 0 -2.907677 2.019951 0.510174 23 1 0 -1.431891 1.569577 1.373253 24 1 0 0.417444 -2.494859 -1.057545 25 1 0 -2.604895 -1.393622 2.344261 26 1 0 -4.126297 0.407894 -1.443354 27 1 0 -1.202769 3.732816 0.742609 28 1 0 3.073119 1.048802 1.889037 29 1 0 3.708144 0.890460 -1.693451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7790427 0.3197201 0.2670356 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.3594317350 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) = -1254.84179327 A.U. after 11 cycles Convg = 0.4984D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000981611 RMS 0.000160398 Step number 36 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.01D+00 RLast= 2.55D-01 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00036 0.00223 0.00256 0.00292 0.00418 Eigenvalues --- 0.00519 0.00669 0.00988 0.01200 0.01490 Eigenvalues --- 0.02044 0.02403 0.03146 0.03424 0.04395 Eigenvalues --- 0.04657 0.04945 0.05348 0.05488 0.05796 Eigenvalues --- 0.05961 0.06010 0.06339 0.06582 0.06897 Eigenvalues --- 0.07103 0.07358 0.07599 0.09600 0.10049 Eigenvalues --- 0.11006 0.11061 0.12055 0.13837 0.14452 Eigenvalues --- 0.14712 0.15565 0.15815 0.15902 0.16074 Eigenvalues --- 0.16134 0.16423 0.16654 0.18146 0.18979 Eigenvalues --- 0.19108 0.19886 0.22004 0.22064 0.22718 Eigenvalues --- 0.23601 0.25518 0.26834 0.27345 0.28008 Eigenvalues --- 0.28430 0.31895 0.34273 0.34312 0.34425 Eigenvalues --- 0.34440 0.34512 0.34700 0.35424 0.37081 Eigenvalues --- 0.40526 0.41432 0.41556 0.41836 0.44205 Eigenvalues --- 0.49336 0.51160 0.51307 0.51379 0.51643 Eigenvalues --- 0.59945 0.68337 0.74381 0.78066 0.96772 Eigenvalues --- 1.024331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.50053 -3.63036 2.33109 -0.20126 Cosine: 0.868 > 0.500 Length: 1.979 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01452167 RMS(Int)= 0.00035947 Iteration 2 RMS(Cart)= 0.00037021 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90340 0.00025 0.00026 -0.00008 0.00018 2.90358 R2 2.70509 -0.00094 -0.00049 -0.00007 -0.00056 2.70453 R3 2.64862 0.00005 -0.00021 0.00010 -0.00011 2.64851 R4 2.06935 0.00003 0.00021 -0.00006 0.00016 2.06951 R5 2.90976 0.00011 -0.00003 -0.00014 -0.00018 2.90958 R6 2.67098 -0.00009 -0.00020 0.00005 -0.00015 2.67083 R7 2.08501 0.00000 0.00003 -0.00007 -0.00004 2.08497 R8 2.88683 0.00015 0.00032 0.00014 0.00046 2.88729 R9 2.69802 -0.00005 -0.00008 0.00025 0.00017 2.69819 R10 2.07368 -0.00001 -0.00000 -0.00011 -0.00011 2.07357 R11 2.92447 -0.00023 -0.00038 -0.00001 -0.00039 2.92409 R12 2.68562 0.00004 0.00025 0.00012 0.00037 2.68599 R13 2.07504 -0.00001 -0.00011 -0.00001 -0.00012 2.07492 R14 2.88717 0.00006 0.00015 -0.00018 -0.00002 2.88715 R15 2.71983 0.00025 0.00031 -0.00007 0.00024 2.72007 R16 2.07164 -0.00002 -0.00012 0.00003 -0.00008 2.07156 R17 2.69398 -0.00010 -0.00003 -0.00000 -0.00004 2.69394 R18 2.07662 -0.00001 -0.00005 -0.00001 -0.00006 2.07655 R19 2.07107 0.00006 0.00003 0.00001 0.00003 2.07110 R20 3.04601 -0.00010 -0.00020 0.00059 0.00039 3.04640 R21 1.83792 -0.00001 -0.00002 0.00002 -0.00000 1.83792 R22 1.82963 0.00007 -0.00003 -0.00009 -0.00012 1.82951 R23 1.83252 0.00005 -0.00008 -0.00001 -0.00009 1.83243 R24 1.82980 0.00005 0.00002 -0.00005 -0.00004 1.82976 R25 2.79161 -0.00049 -0.00041 -0.00017 -0.00059 2.79103 R26 3.06159 0.00051 0.00087 -0.00018 0.00069 3.06228 R27 3.03845 0.00013 -0.00024 -0.00034 -0.00058 3.03787 R28 1.83648 -0.00019 -0.00000 -0.00005 -0.00005 1.83644 R29 1.83730 -0.00044 -0.00002 -0.00009 -0.00011 1.83719 A1 1.84417 0.00028 -0.00010 -0.00010 -0.00020 1.84397 A2 1.97556 -0.00000 0.00014 -0.00024 -0.00010 1.97546 A3 1.92675 -0.00004 -0.00015 -0.00017 -0.00032 1.92643 A4 1.86107 -0.00008 0.00088 0.00054 0.00142 1.86248 A5 1.90182 -0.00012 -0.00055 0.00020 -0.00036 1.90146 A6 1.94897 -0.00003 -0.00020 -0.00018 -0.00038 1.94859 A7 1.90178 -0.00005 0.00001 -0.00006 -0.00005 1.90173 A8 1.95114 0.00005 0.00039 -0.00054 -0.00014 1.95100 A9 1.88148 -0.00002 -0.00025 0.00032 0.00007 1.88155 A10 1.88697 0.00004 -0.00019 -0.00014 -0.00033 1.88665 A11 1.90194 0.00002 0.00003 0.00009 0.00012 1.90206 A12 1.93983 -0.00005 -0.00001 0.00034 0.00033 1.94016 A13 1.90493 0.00002 0.00003 0.00013 0.00017 1.90509 A14 1.91504 0.00004 0.00012 -0.00032 -0.00021 1.91483 A15 1.90580 -0.00001 -0.00002 -0.00018 -0.00020 1.90560 A16 1.91136 -0.00004 -0.00000 0.00045 0.00045 1.91181 A17 1.88824 0.00002 -0.00012 0.00002 -0.00010 1.88815 A18 1.93802 -0.00002 -0.00001 -0.00010 -0.00011 1.93790 A19 1.95682 0.00001 0.00028 -0.00002 0.00026 1.95707 A20 1.89566 0.00001 -0.00005 0.00006 0.00001 1.89567 A21 1.83891 0.00002 0.00008 0.00029 0.00037 1.83928 A22 1.97264 -0.00006 -0.00069 0.00001 -0.00068 1.97196 A23 1.85680 0.00003 0.00031 -0.00013 0.00019 1.85699 A24 1.93858 -0.00001 0.00012 -0.00019 -0.00007 1.93851 A25 2.01870 0.00008 0.00022 -0.00034 -0.00012 2.01857 A26 1.89541 0.00010 0.00030 -0.00010 0.00020 1.89561 A27 1.89267 -0.00004 -0.00007 0.00024 0.00017 1.89283 A28 1.98769 -0.00021 -0.00079 -0.00010 -0.00089 1.98681 A29 1.84945 0.00004 0.00041 0.00011 0.00052 1.84997 A30 1.80476 0.00004 -0.00007 0.00030 0.00023 1.80499 A31 1.86601 0.00004 0.00032 -0.00001 0.00031 1.86632 A32 1.88008 0.00009 0.00033 -0.00025 0.00008 1.88017 A33 1.94095 -0.00010 -0.00041 0.00010 -0.00032 1.94063 A34 1.95073 -0.00003 -0.00013 0.00005 -0.00008 1.95065 A35 1.95258 0.00001 0.00007 0.00002 0.00009 1.95267 A36 1.87304 -0.00001 -0.00018 0.00008 -0.00009 1.87295 A37 2.18293 -0.00098 -0.00294 0.00046 -0.00248 2.18044 A38 1.86328 0.00020 0.00058 -0.00022 0.00036 1.86365 A39 1.88765 0.00002 0.00015 0.00020 0.00035 1.88800 A40 1.87787 0.00001 0.00008 -0.00002 0.00006 1.87794 A41 2.01352 -0.00001 0.00006 -0.00031 -0.00025 2.01327 A42 1.88055 -0.00002 0.00009 -0.00038 -0.00029 1.88026 A43 1.98783 -0.00010 -0.00101 -0.00053 -0.00154 1.98630 A44 1.81554 0.00028 0.00173 0.00181 0.00353 1.81907 A45 1.79885 0.00001 -0.00240 -0.00092 -0.00333 1.79552 A46 1.99575 -0.00005 -0.00149 -0.00026 -0.00176 1.99399 A47 2.01710 0.00017 0.00300 0.00147 0.00447 2.02157 A48 1.82476 -0.00030 0.00011 -0.00164 -0.00154 1.82322 A49 1.89458 -0.00024 0.00084 0.00026 0.00110 1.89568 A50 1.90755 0.00033 0.00274 0.00108 0.00382 1.91136 D1 -2.98505 -0.00006 -0.00114 -0.00096 -0.00210 -2.98716 D2 -0.90048 -0.00000 -0.00112 -0.00151 -0.00263 -0.90311 D3 1.23645 -0.00005 -0.00105 -0.00121 -0.00226 1.23420 D4 -0.95475 0.00001 -0.00007 -0.00050 -0.00057 -0.95532 D5 1.12982 0.00007 -0.00005 -0.00104 -0.00109 1.12873 D6 -3.01643 0.00002 0.00003 -0.00075 -0.00072 -3.01715 D7 1.24442 -0.00005 -0.00035 -0.00106 -0.00141 1.24301 D8 -2.95419 -0.00000 -0.00033 -0.00160 -0.00193 -2.95613 D9 -0.81726 -0.00005 -0.00025 -0.00131 -0.00157 -0.81882 D10 -2.96501 -0.00005 -0.01414 0.00223 -0.01191 -2.97692 D11 1.21150 -0.00015 -0.01469 0.00228 -0.01241 1.19909 D12 -0.89463 0.00000 -0.01465 0.00208 -0.01257 -0.90720 D13 1.01801 -0.00012 -0.00032 0.00097 0.00066 1.01867 D14 3.03830 0.00017 0.00018 0.00106 0.00124 3.03954 D15 -1.16925 -0.00004 -0.00006 0.00153 0.00147 -1.16778 D16 0.92409 0.00001 -0.00023 -0.00013 -0.00036 0.92373 D17 -1.17038 0.00002 -0.00031 -0.00058 -0.00089 -1.17127 D18 2.98499 0.00003 -0.00036 -0.00013 -0.00050 2.98450 D19 -1.19993 -0.00006 -0.00060 0.00064 0.00004 -1.19989 D20 2.98879 -0.00004 -0.00069 0.00020 -0.00049 2.98829 D21 0.86097 -0.00003 -0.00074 0.00064 -0.00010 0.86087 D22 2.97285 -0.00003 -0.00050 0.00026 -0.00024 2.97261 D23 0.87838 -0.00001 -0.00058 -0.00018 -0.00077 0.87761 D24 -1.24944 0.00000 -0.00063 0.00026 -0.00037 -1.24981 D25 0.68822 0.00006 0.00027 0.00152 0.00180 0.69002 D26 2.78150 0.00006 0.00040 0.00103 0.00144 2.78294 D27 -1.41501 0.00008 0.00032 0.00126 0.00158 -1.41343 D28 -0.96568 -0.00004 0.00048 0.00039 0.00087 -0.96481 D29 3.12509 0.00002 0.00120 0.00035 0.00155 3.12664 D30 1.04681 0.00002 0.00104 0.00039 0.00143 1.04824 D31 1.13106 -0.00000 0.00064 0.00035 0.00099 1.13205 D32 -1.06136 0.00006 0.00136 0.00031 0.00168 -1.05968 D33 -3.13964 0.00005 0.00120 0.00035 0.00155 -3.13808 D34 -3.03756 -0.00004 0.00055 0.00051 0.00106 -3.03650 D35 1.05320 0.00002 0.00127 0.00048 0.00175 1.05495 D36 -1.02508 0.00001 0.00111 0.00052 0.00163 -1.02345 D37 -1.50600 0.00007 -0.00244 -0.01025 -0.01270 -1.51870 D38 2.68664 0.00005 -0.00255 -0.01050 -0.01305 2.67359 D39 0.60245 0.00007 -0.00240 -0.01075 -0.01315 0.58930 D40 -1.29999 0.00010 -0.00007 0.00052 0.00045 -1.29954 D41 0.95970 -0.00003 -0.00071 0.00001 -0.00070 0.95900 D42 2.90958 0.00004 -0.00068 0.00042 -0.00026 2.90932 D43 0.84966 0.00008 -0.00044 0.00059 0.00015 0.84980 D44 3.10934 -0.00005 -0.00108 0.00008 -0.00101 3.10834 D45 -1.22396 0.00002 -0.00105 0.00049 -0.00056 -1.22453 D46 2.98163 0.00006 -0.00050 0.00027 -0.00023 2.98140 D47 -1.04187 -0.00008 -0.00114 -0.00024 -0.00138 -1.04326 D48 0.90801 -0.00001 -0.00111 0.00017 -0.00094 0.90707 D49 -2.86692 -0.00010 0.00793 0.00181 0.00973 -2.85718 D50 1.23312 -0.00007 0.00808 0.00179 0.00987 1.24299 D51 -0.85236 -0.00007 0.00806 0.00208 0.01015 -0.84222 D52 -2.80249 -0.00003 -0.00492 0.00072 -0.00419 -2.80668 D53 -0.70333 0.00001 -0.00472 0.00064 -0.00408 -0.70741 D54 1.34454 -0.00001 -0.00497 0.00065 -0.00432 1.34023 D55 1.26668 -0.00005 -0.00481 0.00127 -0.00354 1.26315 D56 -2.91735 -0.00001 -0.00461 0.00119 -0.00342 -2.92077 D57 -0.86947 -0.00003 -0.00486 0.00120 -0.00366 -0.87313 D58 -0.70520 -0.00001 -0.00458 0.00090 -0.00368 -0.70888 D59 1.39395 0.00003 -0.00438 0.00082 -0.00356 1.39039 D60 -2.84136 0.00001 -0.00463 0.00083 -0.00380 -2.84516 D61 -0.98497 0.00006 0.00063 -0.00074 -0.00011 -0.98508 D62 1.29179 0.00009 0.00054 -0.00137 -0.00083 1.29096 D63 -2.99288 0.00005 0.00062 -0.00111 -0.00049 -2.99337 D64 -2.94281 -0.00008 -0.00207 -0.00110 -0.00316 -2.94597 D65 1.28706 -0.00020 -0.00259 -0.00082 -0.00341 1.28365 D66 -0.81395 -0.00017 -0.00232 -0.00098 -0.00330 -0.81724 D67 2.65097 -0.00006 0.02333 -0.00304 0.02030 2.67127 D68 0.46706 -0.00014 0.02460 -0.00368 0.02092 0.48798 D69 -1.43349 0.00009 0.02475 -0.00218 0.02257 -1.41092 D70 2.03414 0.00000 -0.01690 -0.01415 -0.03106 2.00307 D71 -0.14471 -0.00005 -0.01595 -0.01464 -0.03060 -0.17531 D72 -2.36771 0.00000 -0.01891 -0.01509 -0.03399 -2.40169 D73 -2.51794 -0.00013 -0.05475 -0.01730 -0.07206 -2.59000 D74 -0.33816 -0.00016 -0.05599 -0.01776 -0.07375 -0.41191 D75 1.87164 -0.00034 -0.05583 -0.01839 -0.07421 1.79742 Item Value Threshold Converged? Maximum Force 0.000982 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.120509 0.010000 NO RMS Displacement 0.014613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536507 0.000000 3 C 2.503770 1.539685 0.000000 4 C 2.849362 2.499759 1.527889 0.000000 5 C 2.400780 2.939165 2.551501 1.547360 0.000000 6 C 3.104617 3.817101 3.257066 2.603007 1.527813 7 O 1.431177 2.365516 3.722323 4.094988 3.608381 8 O 2.443399 1.413344 2.391668 2.938164 3.559010 9 O 2.958352 2.427405 1.427821 2.415019 2.987662 10 O 4.170238 3.745891 2.396054 1.421365 2.476339 11 O 1.401533 2.453737 2.883526 2.426474 1.439397 12 O 3.855509 4.898302 4.578629 3.771725 2.373844 13 P 2.699846 3.931898 5.183407 5.380666 4.522020 14 O 3.898267 4.856470 6.263721 6.649026 5.933801 15 O 2.931846 4.350522 5.306725 5.504324 4.434398 16 O 3.321153 4.607164 5.666741 5.428325 4.376836 17 H 1.095137 2.175307 2.838830 3.338241 2.748591 18 H 2.148232 1.103316 2.166322 3.449593 3.891483 19 H 3.452252 2.164474 1.097286 2.141216 3.483068 20 H 3.148059 2.664909 2.104778 1.098000 2.135229 21 H 3.267187 3.844996 3.471231 2.160961 1.096221 22 H 3.968238 4.367151 3.431259 2.689697 2.136354 23 H 2.812161 3.540077 3.129545 3.011090 2.178505 24 H 2.445536 1.933159 3.206301 3.638173 3.927264 25 H 3.592030 2.804761 1.959153 3.210086 3.934827 26 H 4.720568 4.424671 3.220230 1.947808 2.722564 27 H 4.439846 5.504516 5.159507 4.516561 3.212540 28 H 3.637068 4.923126 5.931871 6.296080 5.305677 29 H 4.257986 5.511227 6.622373 6.384293 5.320784 6 7 8 9 10 6 C 0.000000 7 O 4.378728 0.000000 8 O 4.780951 2.714833 0.000000 9 O 2.973882 4.278520 3.637827 0.000000 10 O 2.978026 5.482115 4.198347 2.810520 0.000000 11 O 2.486660 2.272928 2.960118 3.478442 3.701841 12 O 1.425572 4.856910 5.747599 4.362617 4.152457 13 P 5.027473 1.612085 4.287936 5.539001 6.723239 14 O 6.453069 2.588885 5.054992 6.626491 8.022240 15 O 4.421333 2.551213 5.130553 5.253658 6.677758 16 O 5.042138 2.517553 4.705813 6.201738 6.728120 17 H 2.875527 2.065268 3.374873 2.731974 4.461509 18 H 4.515908 2.674690 2.083451 2.601541 4.547764 19 H 4.244483 4.505222 2.556575 2.089823 2.629976 20 H 3.494961 4.118511 2.529300 3.324936 2.085172 21 H 2.111620 4.261077 4.181563 4.017098 2.805210 22 H 1.098865 5.322456 5.302976 3.013820 2.497803 23 H 1.095978 4.086911 4.732577 2.491684 3.504342 24 H 5.153079 2.182567 0.972585 4.335897 4.984598 25 H 3.912190 4.772115 3.959657 0.968136 3.489520 26 H 3.323585 5.955928 4.682091 3.746460 0.969680 27 H 1.952068 5.425873 6.484807 4.693285 4.779813 28 H 5.188262 3.148018 5.746354 5.757641 7.451405 29 H 5.946360 3.318684 5.528692 7.155557 7.679564 11 12 13 14 15 11 O 0.000000 12 O 2.979923 0.000000 13 P 3.140448 5.084367 0.000000 14 O 4.535262 6.536117 1.476947 0.000000 15 O 3.344397 4.327458 1.620489 2.602530 0.000000 16 O 3.050924 4.796314 1.607573 2.614278 2.551769 17 H 2.072669 3.618686 2.911381 4.072531 2.550243 18 H 3.366449 5.620585 4.151015 4.829892 4.489944 19 H 3.848105 5.586517 6.051982 7.020417 6.306992 20 H 2.625022 4.468129 5.450091 6.642990 5.872630 21 H 2.001470 2.414312 5.001892 6.433957 5.004814 22 H 3.389954 2.097961 6.089830 7.501546 5.488473 23 H 2.706904 2.097120 4.725748 6.058632 3.938417 24 H 2.991836 5.941195 3.640930 4.271117 4.721738 25 H 4.317262 5.288252 6.074985 7.018586 5.815556 26 H 3.996172 4.250565 7.116631 8.455443 7.129287 27 H 3.769249 0.968269 5.523679 6.920025 4.510347 28 H 4.243906 5.123766 2.139094 2.580073 0.971801 29 H 4.016691 5.579293 2.138581 2.647440 3.067538 16 17 18 19 20 16 O 0.000000 17 H 3.766344 0.000000 18 H 5.143359 2.402080 0.000000 19 H 6.545027 3.852969 2.565882 0.000000 20 H 5.337181 3.910275 3.702363 2.393988 0.000000 21 H 4.495873 3.714217 4.866256 4.269197 2.387497 22 H 6.100805 3.752499 5.044443 4.247247 3.665208 23 H 5.077136 2.233014 3.999888 4.160920 3.971000 24 H 4.053117 3.436660 2.450245 3.503722 3.195890 25 H 6.896060 3.323134 2.628333 2.199654 4.006894 26 H 6.905466 5.104584 5.324906 3.423529 2.256536 27 H 5.370305 3.983248 6.100016 6.175206 5.310848 28 H 3.290575 3.124385 4.861767 6.895574 6.698375 29 H 0.972197 4.658422 5.988104 7.480467 6.247049 21 22 23 24 25 21 H 0.000000 22 H 2.548536 0.000000 23 H 3.028148 1.767890 0.000000 24 H 4.472584 5.823591 5.082889 0.000000 25 H 4.960494 3.888662 3.332106 4.687353 0.000000 26 H 2.655973 2.817565 4.070092 5.405003 4.455479 27 H 3.362305 2.426299 2.265725 6.680764 5.551821 28 H 5.936199 6.218526 4.569523 5.311905 6.203703 29 H 5.367614 7.010493 5.978272 4.794628 7.830288 26 27 28 29 26 H 0.000000 27 H 4.946149 0.000000 28 H 7.964582 5.182975 0.000000 29 H 7.822639 6.100639 3.626164 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 6 0 0.177272 -0.468307 0.286709 2 6 0 -0.690484 -1.735374 0.335667 3 6 0 -2.170980 -1.324298 0.434558 4 6 0 -2.495726 -0.345101 -0.692456 5 6 0 -1.551936 0.881102 -0.689344 6 6 0 -1.811374 1.912741 0.407300 7 8 0 1.501821 -0.918852 -0.014699 8 8 0 -0.530864 -2.525583 -0.825208 9 8 0 -2.414071 -0.699232 1.695062 10 8 0 -3.868784 0.011099 -0.602385 11 8 0 -0.191409 0.413719 -0.738181 12 8 0 -1.187488 3.125544 -0.007586 13 15 0 2.824032 0.001996 0.036424 14 8 0 4.065188 -0.751475 0.306951 15 8 0 2.478239 1.134196 1.143011 16 8 0 2.770936 0.783299 -1.367512 17 1 0 0.183888 0.027294 1.263265 18 1 0 -0.413290 -2.299278 1.242575 19 1 0 -2.801308 -2.213489 0.307822 20 1 0 -2.290034 -0.892216 -1.621950 21 1 0 -1.672159 1.413875 -1.639818 22 1 0 -2.899573 2.027919 0.507609 23 1 0 -1.429449 1.567125 1.374694 24 1 0 0.413764 -2.499071 -1.055198 25 1 0 -2.622031 -1.390748 2.339923 26 1 0 -4.124013 0.410954 -1.448112 27 1 0 -1.188299 3.731057 0.747993 28 1 0 3.076776 1.020926 1.900190 29 1 0 3.676061 0.959397 -1.675581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7790967 0.3203691 0.2674676 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.8586456849 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) = -1254.84183818 A.U. after 10 cycles Convg = 0.5985D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000633281 RMS 0.000121337 Step number 37 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+01 RLast= 1.49D-01 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00035 0.00186 0.00243 0.00266 0.00427 Eigenvalues --- 0.00517 0.00651 0.00991 0.01201 0.01344 Eigenvalues --- 0.01781 0.02357 0.03137 0.03394 0.04342 Eigenvalues --- 0.04667 0.04956 0.05345 0.05488 0.05685 Eigenvalues --- 0.05951 0.06005 0.06276 0.06532 0.06876 Eigenvalues --- 0.07085 0.07360 0.07531 0.09573 0.10017 Eigenvalues --- 0.11030 0.11125 0.12192 0.13713 0.14382 Eigenvalues --- 0.14841 0.15546 0.15683 0.15833 0.16026 Eigenvalues --- 0.16125 0.16392 0.16659 0.18083 0.18776 Eigenvalues --- 0.19046 0.19905 0.21779 0.22044 0.22622 Eigenvalues --- 0.23275 0.25227 0.26269 0.26975 0.27352 Eigenvalues --- 0.28176 0.29326 0.34192 0.34296 0.34425 Eigenvalues --- 0.34443 0.34482 0.34702 0.35375 0.36981 Eigenvalues --- 0.39717 0.41410 0.41548 0.41710 0.43777 Eigenvalues --- 0.48306 0.51130 0.51314 0.51376 0.51462 Eigenvalues --- 0.58523 0.63501 0.71872 0.76540 0.96833 Eigenvalues --- 1.004201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.66419 0.01389 -2.29765 1.61958 Cosine: 0.960 > 0.500 Length: 1.046 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01171227 RMS(Int)= 0.00048699 Iteration 2 RMS(Cart)= 0.00052211 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90358 0.00020 0.00046 0.00020 0.00067 2.90424 R2 2.70453 -0.00063 -0.00145 -0.00012 -0.00157 2.70296 R3 2.64851 -0.00000 0.00001 -0.00007 -0.00006 2.64845 R4 2.06951 0.00005 0.00020 0.00006 0.00026 2.06977 R5 2.90958 0.00012 0.00002 -0.00006 -0.00005 2.90953 R6 2.67083 -0.00004 -0.00040 0.00005 -0.00036 2.67048 R7 2.08497 -0.00001 0.00019 -0.00017 0.00002 2.08499 R8 2.88729 0.00006 0.00046 -0.00014 0.00031 2.88761 R9 2.69819 -0.00007 -0.00049 0.00034 -0.00014 2.69805 R10 2.07357 0.00000 0.00013 -0.00019 -0.00006 2.07351 R11 2.92409 -0.00014 -0.00072 -0.00000 -0.00072 2.92336 R12 2.68599 -0.00000 0.00030 0.00019 0.00050 2.68649 R13 2.07492 0.00000 -0.00007 -0.00009 -0.00017 2.07475 R14 2.88715 0.00006 0.00017 -0.00009 0.00007 2.88722 R15 2.72007 0.00021 0.00055 0.00014 0.00069 2.72076 R16 2.07156 -0.00001 -0.00012 -0.00002 -0.00013 2.07142 R17 2.69394 -0.00010 -0.00025 0.00000 -0.00025 2.69369 R18 2.07655 0.00001 -0.00006 0.00002 -0.00004 2.07651 R19 2.07110 0.00005 0.00017 0.00004 0.00021 2.07131 R20 3.04640 -0.00022 -0.00018 0.00069 0.00051 3.04691 R21 1.83792 -0.00000 -0.00011 0.00010 -0.00001 1.83791 R22 1.82951 0.00006 0.00021 -0.00021 -0.00000 1.82951 R23 1.83243 0.00006 -0.00001 -0.00002 -0.00002 1.83241 R24 1.82976 0.00008 0.00010 0.00005 0.00014 1.82991 R25 2.79103 -0.00032 -0.00057 -0.00019 -0.00076 2.79026 R26 3.06228 0.00060 0.00073 0.00005 0.00078 3.06306 R27 3.03787 -0.00002 0.00040 -0.00055 -0.00015 3.03772 R28 1.83644 -0.00014 -0.00013 -0.00001 -0.00014 1.83630 R29 1.83719 -0.00035 -0.00033 -0.00017 -0.00051 1.83668 A1 1.84397 0.00023 0.00031 -0.00014 0.00017 1.84414 A2 1.97546 -0.00003 0.00015 0.00004 0.00018 1.97564 A3 1.92643 -0.00004 -0.00055 -0.00021 -0.00076 1.92568 A4 1.86248 -0.00006 0.00139 -0.00022 0.00117 1.86365 A5 1.90146 -0.00009 -0.00049 0.00042 -0.00007 1.90139 A6 1.94859 -0.00000 -0.00070 0.00012 -0.00058 1.94801 A7 1.90173 -0.00001 0.00022 0.00023 0.00045 1.90218 A8 1.95100 0.00003 0.00040 -0.00033 0.00007 1.95106 A9 1.88155 -0.00003 -0.00064 0.00011 -0.00053 1.88102 A10 1.88665 0.00004 -0.00014 -0.00013 -0.00027 1.88637 A11 1.90206 0.00002 0.00037 0.00001 0.00038 1.90245 A12 1.94016 -0.00005 -0.00019 0.00012 -0.00007 1.94009 A13 1.90509 -0.00000 -0.00038 0.00024 -0.00014 1.90495 A14 1.91483 0.00006 0.00091 -0.00056 0.00035 1.91518 A15 1.90560 -0.00001 -0.00017 0.00010 -0.00007 1.90554 A16 1.91181 -0.00005 -0.00013 0.00025 0.00012 1.91193 A17 1.88815 0.00001 -0.00013 0.00001 -0.00013 1.88802 A18 1.93790 -0.00001 -0.00011 -0.00003 -0.00014 1.93776 A19 1.95707 0.00001 0.00077 -0.00034 0.00043 1.95750 A20 1.89567 0.00001 0.00002 0.00010 0.00012 1.89579 A21 1.83928 -0.00000 -0.00007 0.00020 0.00013 1.83941 A22 1.97196 -0.00003 -0.00092 0.00002 -0.00090 1.97106 A23 1.85699 0.00003 0.00042 0.00004 0.00045 1.85745 A24 1.93851 -0.00001 -0.00016 -0.00000 -0.00016 1.93835 A25 2.01857 0.00005 0.00011 -0.00005 0.00006 2.01863 A26 1.89561 0.00006 0.00063 0.00000 0.00063 1.89624 A27 1.89283 -0.00002 -0.00011 0.00010 -0.00001 1.89282 A28 1.98681 -0.00011 -0.00143 0.00035 -0.00108 1.98573 A29 1.84997 0.00001 0.00072 -0.00021 0.00052 1.85048 A30 1.80499 0.00001 0.00012 -0.00022 -0.00010 1.80488 A31 1.86632 -0.00002 0.00044 -0.00028 0.00016 1.86648 A32 1.88017 0.00008 0.00052 -0.00010 0.00043 1.88059 A33 1.94063 -0.00005 -0.00090 0.00024 -0.00066 1.93997 A34 1.95065 0.00000 0.00009 0.00021 0.00031 1.95096 A35 1.95267 0.00001 0.00009 -0.00023 -0.00015 1.95253 A36 1.87295 -0.00002 -0.00025 0.00017 -0.00007 1.87287 A37 2.18044 -0.00054 -0.00383 0.00067 -0.00316 2.17729 A38 1.86365 0.00017 0.00097 -0.00035 0.00062 1.86426 A39 1.88800 -0.00001 -0.00026 0.00030 0.00004 1.88804 A40 1.87794 -0.00001 0.00003 -0.00011 -0.00008 1.87786 A41 2.01327 0.00001 -0.00017 0.00028 0.00011 2.01338 A42 1.88026 -0.00001 -0.00046 -0.00018 -0.00064 1.87963 A43 1.98630 -0.00010 0.00006 -0.00061 -0.00055 1.98575 A44 1.81907 0.00019 0.00046 0.00343 0.00388 1.82295 A45 1.79552 -0.00000 -0.00239 -0.00298 -0.00538 1.79014 A46 1.99399 -0.00009 -0.00107 -0.00150 -0.00258 1.99142 A47 2.02157 0.00018 0.00183 0.00311 0.00494 2.02651 A48 1.82322 -0.00017 0.00099 -0.00155 -0.00056 1.82266 A49 1.89568 -0.00033 0.00093 -0.00102 -0.00010 1.89558 A50 1.91136 0.00023 0.00358 0.00154 0.00512 1.91648 D1 -2.98716 -0.00003 -0.00247 0.00136 -0.00111 -2.98826 D2 -0.90311 0.00002 -0.00225 0.00114 -0.00111 -0.90422 D3 1.23420 -0.00003 -0.00267 0.00116 -0.00151 1.23268 D4 -0.95532 0.00002 -0.00052 0.00103 0.00051 -0.95481 D5 1.12873 0.00008 -0.00031 0.00081 0.00051 1.12924 D6 -3.01715 0.00002 -0.00073 0.00083 0.00010 -3.01705 D7 1.24301 -0.00003 -0.00178 0.00105 -0.00073 1.24228 D8 -2.95613 0.00002 -0.00156 0.00083 -0.00073 -2.95686 D9 -0.81882 -0.00003 -0.00198 0.00085 -0.00114 -0.81996 D10 -2.97692 0.00000 -0.01629 0.00731 -0.00898 -2.98590 D11 1.19909 -0.00005 -0.01732 0.00745 -0.00987 1.18922 D12 -0.90720 0.00003 -0.01702 0.00720 -0.00982 -0.91701 D13 1.01867 -0.00010 -0.00058 -0.00080 -0.00137 1.01730 D14 3.03954 0.00012 0.00074 -0.00108 -0.00034 3.03920 D15 -1.16778 -0.00002 0.00061 -0.00064 -0.00003 -1.16781 D16 0.92373 0.00002 -0.00020 -0.00026 -0.00045 0.92328 D17 -1.17127 0.00004 -0.00035 -0.00038 -0.00073 -1.17200 D18 2.98450 0.00003 -0.00068 -0.00005 -0.00073 2.98377 D19 -1.19989 -0.00004 -0.00073 0.00009 -0.00064 -1.20053 D20 2.98829 -0.00002 -0.00088 -0.00003 -0.00092 2.98738 D21 0.86087 -0.00003 -0.00121 0.00030 -0.00092 0.85996 D22 2.97261 -0.00001 -0.00063 0.00001 -0.00062 2.97199 D23 0.87761 0.00001 -0.00078 -0.00011 -0.00089 0.87672 D24 -1.24981 -0.00000 -0.00111 0.00022 -0.00089 -1.25070 D25 0.69002 0.00004 0.00621 -0.00153 0.00469 0.69470 D26 2.78294 0.00006 0.00664 -0.00153 0.00511 2.78805 D27 -1.41343 0.00008 0.00689 -0.00152 0.00537 -1.40806 D28 -0.96481 -0.00004 0.00080 -0.00029 0.00051 -0.96430 D29 3.12664 -0.00001 0.00142 -0.00015 0.00128 3.12792 D30 1.04824 -0.00000 0.00164 -0.00030 0.00134 1.04958 D31 1.13205 0.00001 0.00160 -0.00067 0.00093 1.13298 D32 -1.05968 0.00004 0.00222 -0.00053 0.00170 -1.05799 D33 -3.13808 0.00005 0.00243 -0.00068 0.00175 -3.13633 D34 -3.03650 -0.00003 0.00130 -0.00055 0.00074 -3.03576 D35 1.05495 0.00000 0.00193 -0.00041 0.00151 1.05647 D36 -1.02345 0.00001 0.00214 -0.00057 0.00157 -1.02187 D37 -1.51870 0.00006 0.01706 -0.02082 -0.00376 -1.52246 D38 2.67359 0.00005 0.01706 -0.02093 -0.00388 2.66971 D39 0.58930 0.00008 0.01738 -0.02108 -0.00371 0.58560 D40 -1.29954 0.00004 0.00025 -0.00004 0.00021 -1.29933 D41 0.95900 -0.00001 -0.00107 0.00040 -0.00067 0.95832 D42 2.90932 0.00001 -0.00067 0.00019 -0.00049 2.90884 D43 0.84980 0.00004 0.00017 -0.00016 0.00001 0.84981 D44 3.10834 -0.00002 -0.00115 0.00028 -0.00087 3.10747 D45 -1.22453 0.00001 -0.00075 0.00007 -0.00068 -1.22521 D46 2.98140 0.00003 -0.00031 -0.00012 -0.00043 2.98096 D47 -1.04326 -0.00003 -0.00163 0.00031 -0.00131 -1.04457 D48 0.90707 -0.00000 -0.00123 0.00010 -0.00113 0.90594 D49 -2.85718 -0.00010 0.00155 0.00481 0.00635 -2.85083 D50 1.24299 -0.00010 0.00119 0.00516 0.00635 1.24934 D51 -0.84222 -0.00011 0.00139 0.00510 0.00649 -0.83572 D52 -2.80668 -0.00002 -0.00377 -0.00018 -0.00395 -2.81063 D53 -0.70741 0.00001 -0.00313 -0.00014 -0.00327 -0.71068 D54 1.34023 0.00001 -0.00362 0.00014 -0.00347 1.33675 D55 1.26315 -0.00005 -0.00344 -0.00046 -0.00390 1.25924 D56 -2.92077 -0.00002 -0.00281 -0.00041 -0.00323 -2.92400 D57 -0.87313 -0.00002 -0.00330 -0.00013 -0.00343 -0.87656 D58 -0.70888 -0.00001 -0.00332 -0.00024 -0.00355 -0.71244 D59 1.39039 0.00002 -0.00268 -0.00019 -0.00288 1.38751 D60 -2.84516 0.00002 -0.00317 0.00009 -0.00308 -2.84824 D61 -0.98508 0.00005 0.00125 -0.00011 0.00114 -0.98394 D62 1.29096 0.00008 0.00078 0.00010 0.00088 1.29185 D63 -2.99337 0.00004 0.00105 -0.00012 0.00093 -2.99243 D64 -2.94597 -0.00010 -0.02173 -0.00356 -0.02528 -2.97125 D65 1.28365 -0.00018 -0.02268 -0.00338 -0.02607 1.25759 D66 -0.81724 -0.00017 -0.02249 -0.00359 -0.02608 -0.84332 D67 2.67127 -0.00017 0.01400 -0.01038 0.00362 2.67489 D68 0.48798 -0.00014 0.01500 -0.01058 0.00441 0.49239 D69 -1.41092 -0.00001 0.01462 -0.00900 0.00563 -1.40529 D70 2.00307 -0.00006 0.01420 -0.03079 -0.01659 1.98648 D71 -0.17531 -0.00002 0.01447 -0.03157 -0.01711 -0.19242 D72 -2.40169 -0.00005 0.01206 -0.03337 -0.02129 -2.42299 D73 -2.59000 -0.00010 -0.04969 -0.03538 -0.08507 -2.67506 D74 -0.41191 -0.00012 -0.05029 -0.03647 -0.08677 -0.49868 D75 1.79742 -0.00025 -0.04968 -0.03754 -0.08721 1.71021 Item Value Threshold Converged? Maximum Force 0.000633 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.104199 0.010000 NO RMS Displacement 0.011852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536860 0.000000 3 C 2.504441 1.539659 0.000000 4 C 2.849695 2.499747 1.528056 0.000000 5 C 2.401145 2.939130 2.551687 1.546977 0.000000 6 C 3.104451 3.816787 3.257245 2.602765 1.527852 7 O 1.430345 2.365304 3.722226 4.095172 3.608709 8 O 2.443597 1.413156 2.391262 2.938109 3.558879 9 O 2.959783 2.427622 1.427744 2.415200 2.988667 10 O 4.170506 3.746213 2.396505 1.421627 2.475490 11 O 1.401499 2.454158 2.884275 2.426995 1.439762 12 O 3.852156 4.895957 4.578063 3.772060 2.373913 13 P 2.697149 3.931843 5.181881 5.375788 4.515434 14 O 3.896327 4.859047 6.264898 6.646554 5.928349 15 O 2.935005 4.356991 5.311327 5.503349 4.429873 16 O 3.308975 4.593970 5.650956 5.408229 4.357627 17 H 1.095273 2.175170 2.838681 3.337765 2.748516 18 H 2.148150 1.103329 2.166593 3.449780 3.891475 19 H 3.452739 2.164379 1.097256 2.141244 3.482963 20 H 3.149225 2.665638 2.104960 1.097912 2.135178 21 H 3.267287 3.844756 3.471253 2.160564 1.096151 22 H 3.969691 4.369075 3.434002 2.691141 2.136691 23 H 2.811906 3.538299 3.127230 3.008842 2.178150 24 H 2.447821 1.933412 3.206994 3.640762 3.930773 25 H 3.595589 2.806806 1.959111 3.209552 3.935901 26 H 4.721889 4.424387 3.219844 1.947975 2.724490 27 H 4.449828 5.511261 5.162016 4.515590 3.214332 28 H 3.632385 4.921723 5.928904 6.289410 5.296762 29 H 4.250755 5.517445 6.616033 6.367016 5.289237 6 7 8 9 10 6 C 0.000000 7 O 4.378056 0.000000 8 O 4.780601 2.715536 0.000000 9 O 2.975045 4.278678 3.637535 0.000000 10 O 2.976867 5.482245 4.198956 2.810066 0.000000 11 O 2.486121 2.273218 2.960816 3.479734 3.702066 12 O 1.425442 4.852805 5.745756 4.362789 4.153240 13 P 5.020974 1.612353 4.287448 5.539258 6.718010 14 O 6.446451 2.588322 5.058184 6.628494 8.019495 15 O 4.416058 2.555596 5.135392 5.260762 6.675806 16 O 5.027159 2.512296 4.690319 6.190248 6.707629 17 H 2.874760 2.064598 3.374807 2.732687 4.460587 18 H 4.515570 2.673462 2.083248 2.601853 4.548346 19 H 4.244719 4.504997 2.555696 2.089633 2.630982 20 H 3.494896 4.120118 2.530118 3.325040 2.085220 21 H 2.111996 4.261520 4.181212 4.017971 2.804455 22 H 1.098843 5.323057 5.304515 3.017656 2.497942 23 H 1.096088 4.086337 4.730883 2.490068 3.500805 24 H 5.155860 2.185240 0.972581 4.336635 4.987459 25 H 3.913535 4.774672 3.960379 0.968134 3.487352 26 H 3.326934 5.956982 4.680878 3.746951 0.969668 27 H 1.951578 5.437871 6.490957 4.696419 4.772597 28 H 5.178030 3.145047 5.745001 5.756207 7.443800 29 H 5.901433 3.334171 5.548897 7.141123 7.655887 11 12 13 14 15 11 O 0.000000 12 O 2.977015 0.000000 13 P 3.133046 5.071822 0.000000 14 O 4.529070 6.522034 1.476543 0.000000 15 O 3.339262 4.312076 1.620900 2.600387 0.000000 16 O 3.031722 4.779515 1.607494 2.617899 2.551476 17 H 2.072345 3.614385 2.911244 4.071715 2.556989 18 H 3.366501 5.617614 4.153357 4.835020 4.500017 19 H 3.848629 5.586353 6.050911 7.022913 6.312461 20 H 2.626551 4.468766 5.445876 6.641729 5.871922 21 H 2.001651 2.416334 4.993485 6.426468 4.996907 22 H 3.390215 2.098042 6.084272 7.496446 5.484451 23 H 2.706742 2.096991 4.722854 6.055067 3.939106 24 H 2.996238 5.942454 3.642713 4.274998 4.728328 25 H 4.319718 5.288744 6.079545 7.025681 5.828025 26 H 3.998196 4.257118 7.111755 8.452519 7.127728 27 H 3.776579 0.968346 5.531874 6.926618 4.517793 28 H 4.234684 5.105791 2.139346 2.578507 0.971728 29 H 3.993493 5.516554 2.141838 2.674945 3.029600 16 17 18 19 20 16 O 0.000000 17 H 3.760077 0.000000 18 H 5.134113 2.401660 0.000000 19 H 6.528303 3.852879 2.566465 0.000000 20 H 5.316109 3.910691 3.703191 2.393471 0.000000 21 H 4.474189 3.714116 4.866044 4.268809 2.387074 22 H 6.084700 3.753298 5.046732 4.250229 3.666096 23 H 5.067910 2.232403 3.997995 4.158583 3.969428 24 H 4.042601 3.438396 2.448403 3.503000 3.199681 25 H 6.888171 3.326582 2.631506 2.198586 4.006285 26 H 6.885093 5.105621 5.324814 3.421817 2.254493 27 H 5.374494 3.994305 6.107762 6.176455 5.310826 28 H 3.296404 3.121017 4.863057 6.893694 6.692809 29 H 0.971929 4.642468 5.999668 7.480597 6.239581 21 22 23 24 25 21 H 0.000000 22 H 2.548032 0.000000 23 H 3.028507 1.767911 0.000000 24 H 4.476350 5.827797 5.084228 0.000000 25 H 4.961105 3.891924 3.331522 4.688653 0.000000 26 H 2.658224 2.821739 4.070916 5.406964 4.453473 27 H 3.361889 2.416296 2.272986 6.692306 5.555809 28 H 5.925712 6.209465 4.563251 5.312316 6.207615 29 H 5.330567 6.965849 5.939824 4.827107 7.823907 26 27 28 29 26 H 0.000000 27 H 4.942355 0.000000 28 H 7.958305 5.187842 0.000000 29 H 7.797833 6.052264 3.600303 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 6 0 0.178162 -0.471500 0.289221 2 6 0 -0.693292 -1.736506 0.336808 3 6 0 -2.172964 -1.322111 0.433764 4 6 0 -2.493629 -0.341375 -0.693305 5 6 0 -1.547028 0.882170 -0.688936 6 6 0 -1.804812 1.914158 0.407823 7 8 0 1.501490 -0.925239 -0.008792 8 8 0 -0.534326 -2.526916 -0.823792 9 8 0 -2.417042 -0.697577 1.694256 10 8 0 -3.865803 0.019516 -0.604296 11 8 0 -0.186953 0.412127 -0.735520 12 8 0 -1.173103 3.123988 -0.003444 13 15 0 2.821696 -0.000671 0.034938 14 8 0 4.064477 -0.750057 0.307140 15 8 0 2.481156 1.138729 1.136354 16 8 0 2.755043 0.771093 -1.373598 17 1 0 0.183701 0.023802 1.266088 18 1 0 -0.418164 -2.301114 1.243923 19 1 0 -2.805064 -2.209750 0.305250 20 1 0 -2.289150 -0.888734 -1.622820 21 1 0 -1.664557 1.415117 -1.639568 22 1 0 -2.892652 2.034868 0.505230 23 1 0 -1.427468 1.565130 1.375915 24 1 0 0.411247 -2.506842 -1.050512 25 1 0 -2.631060 -1.388844 2.337396 26 1 0 -4.120395 0.415168 -1.452175 27 1 0 -1.194304 3.736649 0.746149 28 1 0 3.072995 1.020540 1.897941 29 1 0 3.651303 1.019751 -1.655613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7790247 0.3210085 0.2678670 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.3346809769 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) = -1254.84188486 A.U. after 10 cycles Convg = 0.5921D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000612592 RMS 0.000083521 Step number 38 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.62D-01 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00041 0.00141 0.00248 0.00268 0.00433 Eigenvalues --- 0.00515 0.00636 0.00991 0.01106 0.01206 Eigenvalues --- 0.01685 0.02355 0.03126 0.03383 0.04332 Eigenvalues --- 0.04666 0.04954 0.05345 0.05487 0.05676 Eigenvalues --- 0.05951 0.06004 0.06263 0.06514 0.06867 Eigenvalues --- 0.07082 0.07347 0.07522 0.09577 0.09992 Eigenvalues --- 0.11030 0.11147 0.12179 0.13711 0.14382 Eigenvalues --- 0.14869 0.15334 0.15615 0.15828 0.16028 Eigenvalues --- 0.16130 0.16383 0.16656 0.18060 0.18704 Eigenvalues --- 0.19047 0.19926 0.21630 0.22031 0.22575 Eigenvalues --- 0.23352 0.25733 0.26518 0.27014 0.27351 Eigenvalues --- 0.28247 0.29356 0.34176 0.34301 0.34425 Eigenvalues --- 0.34446 0.34478 0.34703 0.35367 0.36927 Eigenvalues --- 0.39625 0.41395 0.41548 0.41730 0.43934 Eigenvalues --- 0.48274 0.51116 0.51328 0.51361 0.51435 Eigenvalues --- 0.59039 0.62667 0.72084 0.76534 0.96918 Eigenvalues --- 1.008401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.71472 -3.28518 2.02183 -1.17426 0.84821 DIIS coeff's: -0.12532 Cosine: 0.904 > 0.500 Length: 1.336 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00990268 RMS(Int)= 0.00029540 Iteration 2 RMS(Cart)= 0.00031277 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90424 0.00006 0.00095 -0.00025 0.00070 2.90494 R2 2.70296 -0.00005 -0.00199 0.00053 -0.00146 2.70150 R3 2.64845 0.00001 0.00001 0.00025 0.00026 2.64871 R4 2.06977 0.00003 0.00025 -0.00004 0.00022 2.06999 R5 2.90953 0.00006 0.00019 -0.00033 -0.00014 2.90940 R6 2.67048 0.00005 -0.00046 0.00020 -0.00026 2.67021 R7 2.08499 -0.00001 0.00014 -0.00003 0.00011 2.08510 R8 2.88761 -0.00003 -0.00009 0.00019 0.00010 2.88771 R9 2.69805 -0.00004 -0.00057 0.00031 -0.00027 2.69778 R10 2.07351 0.00001 0.00009 -0.00006 0.00003 2.07354 R11 2.92336 -0.00001 -0.00076 0.00021 -0.00055 2.92282 R12 2.68649 -0.00007 0.00033 -0.00025 0.00008 2.68657 R13 2.07475 0.00003 -0.00012 0.00015 0.00003 2.07478 R14 2.88722 0.00000 0.00021 -0.00026 -0.00005 2.88718 R15 2.72076 0.00001 0.00090 -0.00053 0.00038 2.72113 R16 2.07142 0.00001 -0.00013 0.00015 0.00001 2.07144 R17 2.69369 -0.00006 -0.00039 -0.00003 -0.00042 2.69327 R18 2.07651 0.00002 0.00001 0.00003 0.00004 2.07655 R19 2.07131 0.00003 0.00032 0.00003 0.00035 2.07166 R20 3.04691 -0.00038 0.00023 -0.00012 0.00010 3.04701 R21 1.83791 -0.00000 -0.00001 0.00002 0.00001 1.83792 R22 1.82951 0.00004 0.00019 -0.00005 0.00013 1.82964 R23 1.83241 0.00006 0.00009 0.00005 0.00014 1.83255 R24 1.82991 0.00006 0.00032 -0.00003 0.00028 1.83019 R25 2.79026 0.00002 -0.00051 0.00007 -0.00044 2.78983 R26 3.06306 0.00061 0.00046 0.00066 0.00112 3.06418 R27 3.03772 -0.00024 0.00063 -0.00099 -0.00036 3.03736 R28 1.83630 -0.00002 -0.00016 0.00012 -0.00005 1.83625 R29 1.83668 -0.00005 -0.00071 0.00024 -0.00047 1.83621 A1 1.84414 0.00009 0.00055 -0.00016 0.00039 1.84453 A2 1.97564 -0.00003 0.00053 -0.00012 0.00041 1.97605 A3 1.92568 -0.00002 -0.00084 -0.00019 -0.00103 1.92464 A4 1.86365 0.00000 0.00004 0.00081 0.00086 1.86451 A5 1.90139 -0.00004 0.00027 -0.00007 0.00020 1.90159 A6 1.94801 0.00001 -0.00046 -0.00023 -0.00069 1.94732 A7 1.90218 0.00001 0.00089 -0.00053 0.00036 1.90254 A8 1.95106 0.00001 0.00049 -0.00036 0.00013 1.95119 A9 1.88102 -0.00002 -0.00113 0.00036 -0.00077 1.88025 A10 1.88637 0.00002 -0.00001 -0.00002 -0.00004 1.88634 A11 1.90245 -0.00000 0.00048 -0.00022 0.00026 1.90270 A12 1.94009 -0.00002 -0.00067 0.00075 0.00008 1.94016 A13 1.90495 -0.00002 -0.00051 -0.00016 -0.00067 1.90428 A14 1.91518 0.00006 0.00101 -0.00022 0.00079 1.91598 A15 1.90554 -0.00002 0.00019 -0.00044 -0.00025 1.90528 A16 1.91193 -0.00003 -0.00053 0.00073 0.00019 1.91212 A17 1.88802 0.00001 -0.00011 0.00013 0.00002 1.88804 A18 1.93776 -0.00000 -0.00007 -0.00003 -0.00011 1.93765 A19 1.95750 0.00001 0.00044 0.00001 0.00044 1.95794 A20 1.89579 -0.00002 0.00018 -0.00007 0.00011 1.89590 A21 1.83941 -0.00001 -0.00036 0.00033 -0.00003 1.83938 A22 1.97106 0.00002 -0.00068 0.00042 -0.00026 1.97080 A23 1.85745 0.00000 0.00058 -0.00044 0.00015 1.85759 A24 1.93835 -0.00001 -0.00013 -0.00027 -0.00041 1.93794 A25 2.01863 0.00000 0.00036 -0.00024 0.00012 2.01876 A26 1.89624 0.00001 0.00087 -0.00028 0.00059 1.89683 A27 1.89282 0.00001 -0.00032 0.00041 0.00009 1.89291 A28 1.98573 -0.00000 -0.00069 -0.00041 -0.00110 1.98463 A29 1.85048 -0.00001 0.00019 0.00011 0.00030 1.85078 A30 1.80488 -0.00001 -0.00055 0.00057 0.00002 1.80491 A31 1.86648 -0.00007 -0.00011 -0.00021 -0.00033 1.86616 A32 1.88059 0.00001 0.00070 -0.00056 0.00015 1.88074 A33 1.93997 0.00001 -0.00077 0.00022 -0.00055 1.93942 A34 1.95096 0.00004 0.00063 0.00007 0.00070 1.95166 A35 1.95253 0.00002 -0.00037 0.00036 -0.00001 1.95252 A36 1.87287 -0.00001 -0.00005 0.00008 0.00004 1.87291 A37 2.17729 0.00006 -0.00241 0.00116 -0.00125 2.17604 A38 1.86426 0.00008 0.00063 -0.00019 0.00044 1.86470 A39 1.88804 -0.00001 -0.00048 0.00052 0.00004 1.88808 A40 1.87786 -0.00002 -0.00022 -0.00001 -0.00023 1.87763 A41 2.01338 0.00004 0.00059 0.00012 0.00071 2.01409 A42 1.87963 -0.00000 -0.00063 -0.00013 -0.00076 1.87887 A43 1.98575 -0.00007 0.00122 -0.00145 -0.00023 1.98552 A44 1.82295 0.00011 0.00143 0.00260 0.00403 1.82698 A45 1.79014 -0.00002 -0.00462 -0.00042 -0.00504 1.78509 A46 1.99142 -0.00013 -0.00201 -0.00097 -0.00298 1.98844 A47 2.02651 0.00016 0.00221 0.00235 0.00456 2.03107 A48 1.82266 -0.00003 0.00157 -0.00204 -0.00047 1.82219 A49 1.89558 -0.00033 -0.00160 -0.00105 -0.00265 1.89293 A50 1.91648 0.00014 0.00358 0.00205 0.00564 1.92212 D1 -2.98826 -0.00002 0.00112 -0.00179 -0.00067 -2.98894 D2 -0.90422 0.00002 0.00199 -0.00239 -0.00040 -0.90462 D3 1.23268 -0.00001 0.00069 -0.00144 -0.00075 1.23193 D4 -0.95481 0.00002 0.00179 -0.00097 0.00082 -0.95398 D5 1.12924 0.00005 0.00266 -0.00157 0.00109 1.13033 D6 -3.01705 0.00003 0.00137 -0.00062 0.00075 -3.01630 D7 1.24228 -0.00001 0.00091 -0.00152 -0.00060 1.24168 D8 -2.95686 0.00002 0.00178 -0.00212 -0.00033 -2.95719 D9 -0.81996 -0.00000 0.00049 -0.00117 -0.00068 -0.82063 D10 -2.98590 0.00005 -0.00111 0.00480 0.00369 -2.98221 D11 1.18922 0.00004 -0.00204 0.00461 0.00258 1.19179 D12 -0.91701 0.00006 -0.00166 0.00446 0.00280 -0.91422 D13 1.01730 -0.00004 -0.00354 0.00063 -0.00292 1.01438 D14 3.03920 0.00005 -0.00256 0.00087 -0.00168 3.03752 D15 -1.16781 0.00000 -0.00246 0.00116 -0.00130 -1.16911 D16 0.92328 0.00003 -0.00033 0.00097 0.00064 0.92392 D17 -1.17200 0.00004 0.00003 0.00031 0.00034 -1.17166 D18 2.98377 0.00001 -0.00064 0.00078 0.00013 2.98390 D19 -1.20053 0.00000 -0.00144 0.00173 0.00029 -1.20024 D20 2.98738 0.00001 -0.00109 0.00108 -0.00001 2.98737 D21 0.85996 -0.00001 -0.00176 0.00154 -0.00022 0.85974 D22 2.97199 0.00001 -0.00090 0.00098 0.00007 2.97206 D23 0.87672 0.00002 -0.00055 0.00032 -0.00023 0.87649 D24 -1.25070 -0.00000 -0.00122 0.00078 -0.00044 -1.25114 D25 0.69470 0.00001 0.00455 0.00246 0.00701 0.70172 D26 2.78805 0.00004 0.00594 0.00157 0.00751 2.79556 D27 -1.40806 0.00004 0.00612 0.00173 0.00785 -1.40021 D28 -0.96430 -0.00003 -0.00033 -0.00057 -0.00091 -0.96521 D29 3.12792 -0.00004 0.00010 -0.00107 -0.00097 3.12695 D30 1.04958 -0.00002 0.00036 -0.00090 -0.00053 1.04905 D31 1.13298 0.00002 0.00027 -0.00050 -0.00023 1.13274 D32 -1.05799 -0.00000 0.00070 -0.00100 -0.00029 -1.05828 D33 -3.13633 0.00002 0.00096 -0.00082 0.00014 -3.13618 D34 -3.03576 0.00000 -0.00021 -0.00003 -0.00024 -3.03599 D35 1.05647 -0.00001 0.00023 -0.00052 -0.00030 1.05617 D36 -1.02187 0.00001 0.00049 -0.00035 0.00014 -1.02173 D37 -1.52246 0.00006 0.01461 -0.00697 0.00765 -1.51481 D38 2.66971 0.00007 0.01495 -0.00708 0.00787 2.67758 D39 0.58560 0.00008 0.01547 -0.00769 0.00779 0.59338 D40 -1.29933 -0.00000 -0.00037 0.00082 0.00045 -1.29888 D41 0.95832 0.00000 -0.00025 -0.00020 -0.00044 0.95788 D42 2.90884 0.00000 -0.00062 0.00054 -0.00008 2.90876 D43 0.84981 -0.00000 -0.00032 0.00105 0.00074 0.85055 D44 3.10747 -0.00000 -0.00019 0.00004 -0.00016 3.10731 D45 -1.22521 0.00000 -0.00056 0.00077 0.00021 -1.22500 D46 2.98096 -0.00000 -0.00050 0.00067 0.00017 2.98114 D47 -1.04457 0.00000 -0.00038 -0.00034 -0.00072 -1.04529 D48 0.90594 0.00000 -0.00075 0.00039 -0.00035 0.90559 D49 -2.85083 -0.00010 -0.00267 -0.00644 -0.00911 -2.85994 D50 1.24934 -0.00011 -0.00289 -0.00669 -0.00958 1.23976 D51 -0.83572 -0.00012 -0.00308 -0.00623 -0.00931 -0.84503 D52 -2.81063 -0.00001 -0.00154 0.00133 -0.00022 -2.81085 D53 -0.71068 0.00000 -0.00048 0.00099 0.00051 -0.71017 D54 1.33675 0.00001 -0.00055 0.00088 0.00034 1.33709 D55 1.25924 -0.00002 -0.00248 0.00232 -0.00016 1.25909 D56 -2.92400 -0.00001 -0.00142 0.00199 0.00058 -2.92342 D57 -0.87656 -0.00000 -0.00148 0.00188 0.00040 -0.87616 D58 -0.71244 -0.00001 -0.00159 0.00177 0.00019 -0.71225 D59 1.38751 0.00001 -0.00053 0.00144 0.00092 1.38843 D60 -2.84824 0.00001 -0.00059 0.00133 0.00074 -2.84750 D61 -0.98394 0.00002 0.00233 0.00020 0.00253 -0.98141 D62 1.29185 0.00003 0.00301 -0.00070 0.00231 1.29416 D63 -2.99243 0.00001 0.00259 -0.00042 0.00217 -2.99026 D64 -2.97125 -0.00011 -0.04013 0.00057 -0.03956 -3.01082 D65 1.25759 -0.00010 -0.04127 0.00133 -0.03993 1.21765 D66 -0.84332 -0.00013 -0.04139 0.00092 -0.04047 -0.88379 D67 2.67489 -0.00021 -0.01934 0.00200 -0.01734 2.65755 D68 0.49239 -0.00008 -0.01859 0.00225 -0.01635 0.47605 D69 -1.40529 -0.00008 -0.01912 0.00376 -0.01537 -1.42066 D70 1.98648 -0.00011 0.01789 -0.02345 -0.00556 1.98092 D71 -0.19242 -0.00001 0.01658 -0.02289 -0.00632 -0.19874 D72 -2.42299 -0.00010 0.01388 -0.02371 -0.00982 -2.43280 D73 -2.67506 -0.00004 -0.04710 -0.01663 -0.06373 -2.73880 D74 -0.49868 -0.00005 -0.04769 -0.01735 -0.06504 -0.56372 D75 1.71021 -0.00014 -0.04757 -0.01863 -0.06619 1.64402 Item Value Threshold Converged? Maximum Force 0.000613 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.044645 0.010000 NO RMS Displacement 0.009879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537230 0.000000 3 C 2.505006 1.539587 0.000000 4 C 2.849844 2.499133 1.528109 0.000000 5 C 2.401970 2.939229 2.551868 1.546687 0.000000 6 C 3.105519 3.817169 3.257326 2.602599 1.527828 7 O 1.429573 2.365351 3.722199 4.094733 3.609042 8 O 2.443905 1.413016 2.391059 2.937078 3.558667 9 O 2.960850 2.428124 1.427603 2.415293 2.989003 10 O 4.171027 3.745876 2.396674 1.421669 2.475070 11 O 1.401639 2.454920 2.885071 2.427430 1.439961 12 O 3.852748 4.895989 4.577828 3.771458 2.373432 13 P 2.695648 3.931329 5.181147 5.375803 4.516272 14 O 3.891528 4.855635 6.260506 6.646119 5.928722 15 O 2.934466 4.359967 5.310754 5.497666 4.421132 16 O 3.309975 4.592106 5.652772 5.412365 4.366399 17 H 1.095389 2.174835 2.838256 3.337618 2.749507 18 H 2.147937 1.103386 2.166763 3.449522 3.891670 19 H 3.453166 2.164141 1.097271 2.141318 3.483030 20 H 3.149014 2.664618 2.104994 1.097926 2.135048 21 H 3.267773 3.844547 3.471405 2.160382 1.096158 22 H 3.970515 4.368990 3.433617 2.691052 2.136795 23 H 2.812257 3.538373 3.127074 3.008549 2.177875 24 H 2.450903 1.933593 3.208096 3.643577 3.935772 25 H 3.592353 2.803786 1.959060 3.211165 3.935999 26 H 4.720343 4.424524 3.221028 1.947912 2.719547 27 H 4.470981 5.525841 5.167163 4.513311 3.216266 28 H 3.624838 4.917934 5.920359 6.277457 5.282567 29 H 4.251842 5.526522 6.620999 6.370281 5.285813 6 7 8 9 10 6 C 0.000000 7 O 4.378545 0.000000 8 O 4.780597 2.716264 0.000000 9 O 2.975422 4.278991 3.637646 0.000000 10 O 2.976791 5.482016 4.197756 2.810540 0.000000 11 O 2.485373 2.273431 2.962254 3.480057 3.702316 12 O 1.425219 4.853103 5.745413 4.362975 4.152705 13 P 5.020653 1.612409 4.289184 5.537602 6.718003 14 O 6.441683 2.587986 5.062612 6.618991 8.018149 15 O 4.406333 2.560097 5.138493 5.260976 6.669478 16 O 5.039384 2.507103 4.685143 6.194824 6.713417 17 H 2.876264 2.064162 3.374656 2.732854 4.460987 18 H 4.516151 2.672729 2.083223 2.602750 4.548604 19 H 4.244737 4.504907 2.555194 2.089446 2.631051 20 H 3.494834 4.119468 2.528521 3.325056 2.084984 21 H 2.112209 4.261627 4.180546 4.018347 2.803968 22 H 1.098864 5.323284 5.304042 3.017270 2.497960 23 H 1.096274 4.086012 4.730645 2.490504 3.501187 24 H 5.160424 2.188254 0.972587 4.337721 4.989715 25 H 3.913852 4.769955 3.958134 0.968203 3.491977 26 H 3.320114 5.955250 4.681922 3.746237 0.969742 27 H 1.950980 5.463218 6.503193 4.702349 4.760562 28 H 5.160380 3.145443 5.744346 5.745988 7.430432 29 H 5.888105 3.343459 5.568192 7.138912 7.656537 11 12 13 14 15 11 O 0.000000 12 O 2.975533 0.000000 13 P 3.133602 5.071911 0.000000 14 O 4.530684 6.518944 1.476312 0.000000 15 O 3.330499 4.298371 1.621492 2.598198 0.000000 16 O 3.037626 4.795037 1.607302 2.621249 2.551325 17 H 2.072080 3.615921 2.908487 4.060460 2.558136 18 H 3.366731 5.617818 4.150981 4.826134 4.506453 19 H 3.849601 5.586040 6.050358 7.019444 6.313070 20 H 2.627514 4.468221 5.446720 6.645336 5.866445 21 H 2.001843 2.416043 4.995157 6.430450 4.985693 22 H 3.389820 2.098351 6.083801 7.491218 5.475168 23 H 2.705067 2.096933 4.720470 6.045061 3.931482 24 H 3.003042 5.947444 3.647623 4.283163 4.735137 25 H 4.317702 5.288390 6.072141 7.008373 5.825392 26 H 3.995425 4.248951 7.109604 8.451579 7.115385 27 H 3.789973 0.968496 5.561531 6.952352 4.538832 28 H 4.222164 5.086188 2.138012 2.573382 0.971704 29 H 3.992864 5.496208 2.145350 2.699742 3.001296 16 17 18 19 20 16 O 0.000000 17 H 3.764790 0.000000 18 H 5.130237 2.400643 0.000000 19 H 6.528290 3.852336 2.566623 0.000000 20 H 5.317659 3.910317 3.702452 2.393471 0.000000 21 H 4.483993 3.715117 4.865954 4.268806 2.386902 22 H 6.096717 3.754233 5.046875 4.249762 3.666207 23 H 5.078121 2.233081 3.998284 4.158525 3.969091 24 H 4.039121 3.440378 2.445660 3.502519 3.202353 25 H 6.886990 3.321543 2.627381 2.200265 4.007428 26 H 6.888386 5.103034 5.325599 3.425408 2.256930 27 H 5.416613 4.020078 6.125478 6.178901 5.309325 28 H 3.297840 3.111034 4.861792 6.886837 6.682856 29 H 0.971680 4.635786 6.007301 7.489458 6.249300 21 22 23 24 25 21 H 0.000000 22 H 2.548768 0.000000 23 H 3.028488 1.768101 0.000000 24 H 4.481641 5.831671 5.087410 0.000000 25 H 4.961815 3.893320 3.330622 4.685104 0.000000 26 H 2.652586 2.814749 4.065521 5.411441 4.457871 27 H 3.357529 2.401427 2.284967 6.713236 5.561938 28 H 5.910969 6.191589 4.545293 5.315970 6.193715 29 H 5.327523 6.953742 5.924122 4.854371 7.818714 26 27 28 29 26 H 0.000000 27 H 4.918109 0.000000 28 H 7.940113 5.202677 0.000000 29 H 7.795822 6.054183 3.578192 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 6 0 0.179758 -0.472354 0.287121 2 6 0 -0.692501 -1.737234 0.335256 3 6 0 -2.171868 -1.322676 0.434973 4 6 0 -2.493511 -0.341783 -0.691754 5 6 0 -1.547577 0.881916 -0.688445 6 6 0 -1.804198 1.913727 0.408721 7 8 0 1.501992 -0.925898 -0.012338 8 8 0 -0.535759 -2.527110 -0.825839 9 8 0 -2.414707 -0.698549 1.695745 10 8 0 -3.865712 0.018944 -0.601846 11 8 0 -0.186874 0.413144 -0.735653 12 8 0 -1.173157 3.123313 -0.003514 13 15 0 2.821949 -0.001088 0.035616 14 8 0 4.061293 -0.748004 0.328257 15 8 0 2.476671 1.151730 1.122368 16 8 0 2.761555 0.754552 -1.381699 17 1 0 0.186012 0.021825 1.264682 18 1 0 -0.415526 -2.302118 1.241706 19 1 0 -2.804115 -2.210301 0.306950 20 1 0 -2.290007 -0.889138 -1.621501 21 1 0 -1.666103 1.414714 -1.639044 22 1 0 -2.891952 2.033789 0.508107 23 1 0 -1.424858 1.564335 1.376110 24 1 0 0.410397 -2.513004 -1.050592 25 1 0 -2.621130 -1.390611 2.340614 26 1 0 -4.118504 0.422267 -1.446728 27 1 0 -1.225804 3.748306 0.734453 28 1 0 3.060088 1.034954 1.890610 29 1 0 3.649246 1.054756 -1.638690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7786632 0.3211025 0.2678917 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.3384400628 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) = -1254.84191804 A.U. after 10 cycles Convg = 0.6159D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510510 RMS 0.000085952 Step number 39 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.39D+00 RLast= 1.39D-01 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00045 0.00134 0.00247 0.00264 0.00433 Eigenvalues --- 0.00516 0.00595 0.00758 0.00992 0.01202 Eigenvalues --- 0.01570 0.02362 0.03129 0.03392 0.04359 Eigenvalues --- 0.04667 0.04967 0.05358 0.05486 0.05720 Eigenvalues --- 0.05949 0.06006 0.06280 0.06517 0.06864 Eigenvalues --- 0.07087 0.07340 0.07544 0.09578 0.10011 Eigenvalues --- 0.11037 0.11054 0.12008 0.13746 0.14409 Eigenvalues --- 0.14684 0.15266 0.15633 0.15822 0.16034 Eigenvalues --- 0.16133 0.16383 0.16629 0.18093 0.18734 Eigenvalues --- 0.19052 0.19939 0.21819 0.22084 0.22687 Eigenvalues --- 0.23501 0.25644 0.26846 0.27274 0.27373 Eigenvalues --- 0.28386 0.29843 0.34187 0.34304 0.34425 Eigenvalues --- 0.34444 0.34477 0.34703 0.35373 0.36926 Eigenvalues --- 0.39864 0.41379 0.41552 0.41768 0.44043 Eigenvalues --- 0.48337 0.51102 0.51306 0.51377 0.51466 Eigenvalues --- 0.60586 0.61665 0.72773 0.76660 0.96254 Eigenvalues --- 1.014711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74239 -0.52191 -0.73916 0.91353 -0.39485 Cosine: 0.950 > 0.500 Length: 1.364 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01153078 RMS(Int)= 0.00032372 Iteration 2 RMS(Cart)= 0.00032129 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90494 -0.00009 0.00048 -0.00015 0.00033 2.90527 R2 2.70150 0.00032 -0.00068 0.00038 -0.00029 2.70121 R3 2.64871 -0.00006 0.00005 -0.00024 -0.00019 2.64852 R4 2.06999 -0.00001 0.00020 0.00001 0.00021 2.07020 R5 2.90940 0.00004 -0.00013 0.00022 0.00009 2.90949 R6 2.67021 0.00008 -0.00007 -0.00002 -0.00009 2.67012 R7 2.08510 -0.00002 -0.00006 0.00002 -0.00004 2.08506 R8 2.88771 -0.00013 -0.00001 -0.00025 -0.00026 2.88745 R9 2.69778 -0.00006 0.00009 -0.00021 -0.00012 2.69766 R10 2.07354 0.00002 -0.00009 0.00007 -0.00002 2.07352 R11 2.92282 0.00009 -0.00026 0.00014 -0.00011 2.92270 R12 2.68657 -0.00008 0.00009 -0.00018 -0.00009 2.68648 R13 2.07478 0.00003 -0.00002 0.00009 0.00007 2.07485 R14 2.88718 0.00004 -0.00005 0.00030 0.00025 2.88743 R15 2.72113 -0.00010 0.00022 -0.00028 -0.00006 2.72107 R16 2.07144 0.00001 -0.00000 0.00001 0.00000 2.07144 R17 2.69327 0.00003 -0.00020 0.00006 -0.00014 2.69313 R18 2.07655 0.00001 0.00004 0.00001 0.00005 2.07660 R19 2.07166 -0.00001 0.00019 -0.00005 0.00014 2.07180 R20 3.04701 -0.00051 0.00011 -0.00042 -0.00030 3.04671 R21 1.83792 -0.00003 0.00005 -0.00002 0.00003 1.83795 R22 1.82964 0.00001 -0.00008 0.00003 -0.00005 1.82959 R23 1.83255 0.00002 0.00006 0.00006 0.00011 1.83266 R24 1.83019 0.00001 0.00018 -0.00002 0.00016 1.83035 R25 2.78983 0.00025 -0.00031 0.00010 -0.00021 2.78962 R26 3.06418 0.00044 0.00103 0.00077 0.00181 3.06598 R27 3.03736 -0.00032 -0.00071 -0.00073 -0.00143 3.03593 R28 1.83625 0.00009 0.00002 0.00018 0.00019 1.83645 R29 1.83621 0.00016 -0.00024 0.00015 -0.00009 1.83612 A1 1.84453 -0.00002 0.00012 -0.00015 -0.00002 1.84451 A2 1.97605 0.00001 0.00031 0.00005 0.00035 1.97640 A3 1.92464 0.00002 -0.00065 0.00047 -0.00018 1.92447 A4 1.86451 -0.00005 0.00036 -0.00050 -0.00013 1.86438 A5 1.90159 0.00002 0.00017 0.00006 0.00023 1.90182 A6 1.94732 0.00000 -0.00026 0.00003 -0.00023 1.94709 A7 1.90254 0.00000 0.00018 0.00026 0.00043 1.90298 A8 1.95119 0.00001 0.00003 0.00007 0.00010 1.95129 A9 1.88025 0.00000 -0.00036 0.00006 -0.00030 1.87995 A10 1.88634 0.00000 -0.00007 0.00011 0.00005 1.88638 A11 1.90270 0.00000 0.00004 -0.00010 -0.00005 1.90265 A12 1.94016 -0.00001 0.00018 -0.00039 -0.00021 1.93995 A13 1.90428 -0.00002 -0.00025 0.00006 -0.00019 1.90409 A14 1.91598 0.00003 0.00009 -0.00013 -0.00004 1.91594 A15 1.90528 0.00000 -0.00009 0.00017 0.00008 1.90537 A16 1.91212 -0.00003 0.00026 -0.00020 0.00006 1.91218 A17 1.88804 0.00000 0.00002 0.00000 0.00002 1.88806 A18 1.93765 0.00001 -0.00004 0.00010 0.00006 1.93771 A19 1.95794 -0.00001 0.00002 -0.00022 -0.00020 1.95774 A20 1.89590 -0.00003 0.00006 -0.00027 -0.00021 1.89569 A21 1.83938 -0.00002 0.00011 -0.00025 -0.00014 1.83924 A22 1.97080 0.00005 -0.00012 0.00044 0.00032 1.97112 A23 1.85759 -0.00001 0.00009 0.00006 0.00015 1.85775 A24 1.93794 0.00001 -0.00016 0.00021 0.00005 1.93799 A25 2.01876 -0.00007 0.00017 -0.00009 0.00008 2.01884 A26 1.89683 -0.00001 0.00031 0.00008 0.00039 1.89722 A27 1.89291 0.00002 0.00010 -0.00018 -0.00008 1.89283 A28 1.98463 0.00010 -0.00051 0.00057 0.00007 1.98469 A29 1.85078 -0.00001 0.00005 -0.00026 -0.00021 1.85057 A30 1.80491 -0.00003 -0.00014 -0.00018 -0.00032 1.80458 A31 1.86616 0.00002 -0.00035 0.00056 0.00021 1.86637 A32 1.88074 -0.00001 0.00003 0.00015 0.00019 1.88093 A33 1.93942 0.00002 -0.00015 -0.00005 -0.00020 1.93923 A34 1.95166 0.00000 0.00044 -0.00014 0.00029 1.95195 A35 1.95252 -0.00003 -0.00006 -0.00026 -0.00032 1.95220 A36 1.87291 -0.00000 0.00010 -0.00025 -0.00015 1.87276 A37 2.17604 0.00029 -0.00055 0.00012 -0.00043 2.17561 A38 1.86470 0.00001 0.00018 0.00008 0.00027 1.86497 A39 1.88808 -0.00006 0.00033 -0.00043 -0.00010 1.88797 A40 1.87763 -0.00001 -0.00016 0.00012 -0.00004 1.87759 A41 2.01409 -0.00001 0.00073 -0.00032 0.00040 2.01450 A42 1.87887 0.00002 -0.00030 0.00023 -0.00007 1.87880 A43 1.98552 0.00007 -0.00083 -0.00070 -0.00151 1.98401 A44 1.82698 -0.00007 0.00450 0.00043 0.00493 1.83192 A45 1.78509 -0.00011 -0.00457 -0.00007 -0.00463 1.78047 A46 1.98844 -0.00007 -0.00293 -0.00000 -0.00293 1.98551 A47 2.03107 0.00005 0.00479 0.00122 0.00601 2.03707 A48 1.82219 0.00013 -0.00105 -0.00097 -0.00200 1.82019 A49 1.89293 -0.00009 -0.00229 0.00002 -0.00227 1.89066 A50 1.92212 -0.00004 0.00421 0.00036 0.00457 1.92669 D1 -2.98894 0.00004 0.00031 0.00106 0.00137 -2.98756 D2 -0.90462 0.00005 0.00036 0.00142 0.00178 -0.90285 D3 1.23193 0.00004 0.00036 0.00101 0.00137 1.23330 D4 -0.95398 -0.00002 0.00099 0.00039 0.00138 -0.95260 D5 1.13033 -0.00001 0.00104 0.00075 0.00179 1.13211 D6 -3.01630 -0.00002 0.00104 0.00033 0.00138 -3.01492 D7 1.24168 0.00001 0.00037 0.00084 0.00121 1.24289 D8 -2.95719 0.00002 0.00042 0.00119 0.00161 -2.95558 D9 -0.82063 0.00001 0.00042 0.00078 0.00120 -0.81943 D10 -2.98221 0.00004 0.00476 0.00020 0.00496 -2.97725 D11 1.19179 0.00006 0.00416 0.00048 0.00464 1.19643 D12 -0.91422 0.00007 0.00416 0.00070 0.00486 -0.90936 D13 1.01438 0.00004 -0.00224 0.00023 -0.00200 1.01238 D14 3.03752 -0.00000 -0.00169 -0.00023 -0.00192 3.03559 D15 -1.16911 -0.00000 -0.00141 -0.00045 -0.00186 -1.17097 D16 0.92392 0.00001 0.00049 -0.00060 -0.00011 0.92381 D17 -1.17166 0.00004 0.00027 -0.00031 -0.00005 -1.17170 D18 2.98390 -0.00000 0.00032 -0.00047 -0.00015 2.98375 D19 -1.20024 -0.00000 0.00039 -0.00091 -0.00052 -1.20076 D20 2.98737 0.00002 0.00017 -0.00062 -0.00045 2.98692 D21 0.85974 -0.00001 0.00022 -0.00077 -0.00055 0.85919 D22 2.97206 0.00001 0.00019 -0.00044 -0.00026 2.97181 D23 0.87649 0.00004 -0.00004 -0.00015 -0.00019 0.87629 D24 -1.25114 0.00000 0.00001 -0.00031 -0.00029 -1.25144 D25 0.70172 -0.00001 0.00353 -0.00116 0.00238 0.70409 D26 2.79556 -0.00000 0.00373 -0.00072 0.00301 2.79857 D27 -1.40021 -0.00001 0.00385 -0.00100 0.00284 -1.39737 D28 -0.96521 0.00001 -0.00091 0.00034 -0.00057 -0.96578 D29 3.12695 -0.00003 -0.00081 0.00012 -0.00069 3.12626 D30 1.04905 -0.00001 -0.00072 0.00015 -0.00057 1.04848 D31 1.13274 0.00001 -0.00080 0.00010 -0.00070 1.13205 D32 -1.05828 -0.00002 -0.00070 -0.00012 -0.00081 -1.05909 D33 -3.13618 -0.00001 -0.00061 -0.00009 -0.00070 -3.13688 D34 -3.03599 0.00002 -0.00067 0.00010 -0.00058 -3.03657 D35 1.05617 -0.00002 -0.00058 -0.00012 -0.00069 1.05548 D36 -1.02173 -0.00000 -0.00048 -0.00009 -0.00057 -1.02231 D37 -1.51481 0.00005 -0.00937 0.00484 -0.00453 -1.51934 D38 2.67758 0.00007 -0.00928 0.00497 -0.00431 2.67327 D39 0.59338 0.00008 -0.00945 0.00504 -0.00442 0.58897 D40 -1.29888 -0.00005 0.00013 -0.00021 -0.00009 -1.29897 D41 0.95788 0.00003 -0.00016 0.00057 0.00042 0.95830 D42 2.90876 -0.00001 -0.00012 0.00031 0.00019 2.90895 D43 0.85055 -0.00006 0.00013 -0.00041 -0.00028 0.85027 D44 3.10731 0.00002 -0.00015 0.00038 0.00023 3.10754 D45 -1.22500 -0.00002 -0.00011 0.00011 0.00000 -1.22500 D46 2.98114 -0.00002 -0.00008 0.00017 0.00009 2.98123 D47 -1.04529 0.00006 -0.00036 0.00096 0.00059 -1.04470 D48 0.90559 0.00002 -0.00032 0.00069 0.00037 0.90596 D49 -2.85994 -0.00007 -0.00176 -0.00884 -0.01060 -2.87054 D50 1.23976 -0.00007 -0.00174 -0.00866 -0.01041 1.22935 D51 -0.84503 -0.00010 -0.00167 -0.00919 -0.01086 -0.85589 D52 -2.81085 0.00001 -0.00115 -0.00093 -0.00208 -2.81293 D53 -0.71017 0.00002 -0.00081 -0.00071 -0.00152 -0.71169 D54 1.33709 0.00002 -0.00076 -0.00095 -0.00171 1.33539 D55 1.25909 -0.00001 -0.00128 -0.00149 -0.00277 1.25632 D56 -2.92342 -0.00000 -0.00094 -0.00127 -0.00221 -2.92563 D57 -0.87616 -0.00000 -0.00088 -0.00151 -0.00239 -0.87855 D58 -0.71225 -0.00001 -0.00088 -0.00140 -0.00229 -0.71454 D59 1.38843 -0.00001 -0.00054 -0.00118 -0.00172 1.38670 D60 -2.84750 -0.00001 -0.00049 -0.00142 -0.00191 -2.84941 D61 -0.98141 -0.00002 0.00165 -0.00079 0.00086 -0.98055 D62 1.29416 -0.00003 0.00174 -0.00038 0.00136 1.29552 D63 -2.99026 -0.00002 0.00147 -0.00053 0.00095 -2.98932 D64 -3.01082 -0.00005 -0.01998 -0.00237 -0.02235 -3.03317 D65 1.21765 -0.00005 -0.02005 -0.00282 -0.02287 1.19479 D66 -0.88379 -0.00003 -0.02044 -0.00222 -0.02265 -0.90644 D67 2.65755 -0.00009 -0.00888 0.00589 -0.00300 2.65455 D68 0.47605 0.00001 -0.00793 0.00602 -0.00192 0.47413 D69 -1.42066 -0.00007 -0.00666 0.00695 0.00031 -1.42035 D70 1.98092 -0.00006 -0.02778 -0.01283 -0.04061 1.94031 D71 -0.19874 -0.00004 -0.02817 -0.01227 -0.04043 -0.23917 D72 -2.43280 -0.00016 -0.03154 -0.01310 -0.04465 -2.47745 D73 -2.73880 -0.00006 -0.06129 -0.00673 -0.06800 -2.80680 D74 -0.56372 -0.00003 -0.06285 -0.00692 -0.06977 -0.63349 D75 1.64402 0.00002 -0.06423 -0.00687 -0.07110 1.57292 Item Value Threshold Converged? Maximum Force 0.000511 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.093567 0.010000 NO RMS Displacement 0.011541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537405 0.000000 3 C 2.505574 1.539633 0.000000 4 C 2.850134 2.498891 1.527973 0.000000 5 C 2.402166 2.938971 2.551531 1.546627 0.000000 6 C 3.106696 3.817425 3.257196 2.602726 1.527962 7 O 1.429419 2.365354 3.722338 4.094151 3.608793 8 O 2.444093 1.412967 2.391100 2.937178 3.559224 9 O 2.961415 2.428080 1.427541 2.415184 2.988257 10 O 4.171569 3.745553 2.396346 1.421622 2.475242 11 O 1.401538 2.455268 2.885361 2.427690 1.439931 12 O 3.851853 4.895023 4.577263 3.771943 2.373667 13 P 2.695064 3.930678 5.181051 5.376668 4.517983 14 O 3.889378 4.852295 6.257851 6.644928 5.929247 15 O 2.940683 4.365132 5.317137 5.505804 4.430196 16 O 3.303373 4.587267 5.647565 5.407554 4.361339 17 H 1.095500 2.174943 2.839399 3.338863 2.750472 18 H 2.147846 1.103364 2.166747 3.449243 3.891150 19 H 3.453658 2.164235 1.097260 2.141206 3.482784 20 H 3.148555 2.663926 2.104798 1.097963 2.135139 21 H 3.267601 3.844215 3.471095 2.160271 1.096159 22 H 3.972550 4.370397 3.434874 2.691962 2.137068 23 H 2.814331 3.538441 3.125867 3.007793 2.177908 24 H 2.452151 1.933743 3.208695 3.645174 3.938473 25 H 3.595299 2.805806 1.958920 3.210175 3.935427 26 H 4.718826 4.425118 3.221978 1.947885 2.715006 27 H 4.482039 5.533087 5.169568 4.512550 3.217638 28 H 3.607392 4.894225 5.898184 6.263830 5.276336 29 H 4.243652 5.530692 6.616243 6.360573 5.264393 6 7 8 9 10 6 C 0.000000 7 O 4.379830 0.000000 8 O 4.781419 2.715483 0.000000 9 O 2.974767 4.279691 3.637548 0.000000 10 O 2.977120 5.481673 4.197415 2.810668 0.000000 11 O 2.485514 2.273112 2.963693 3.479684 3.702604 12 O 1.425145 4.852274 5.745537 4.361610 4.154277 13 P 5.022935 1.612248 4.289363 5.536912 6.719115 14 O 6.443332 2.586490 5.059587 6.616118 8.017187 15 O 4.415733 2.565595 5.144118 5.266303 6.678118 16 O 5.033987 2.501708 4.682955 6.188270 6.708660 17 H 2.878454 2.064276 3.374690 2.734194 4.462824 18 H 4.516043 2.673205 2.083014 2.602577 4.548268 19 H 4.244485 4.504877 2.555110 2.089423 2.630379 20 H 3.495080 4.117699 2.528196 3.324905 2.085007 21 H 2.112164 4.260748 4.181116 4.017672 2.804124 22 H 1.098888 5.325086 5.305563 3.018662 2.499047 23 H 1.096348 4.088961 4.731227 2.488187 3.500114 24 H 5.163261 2.188050 0.972600 4.338040 4.990799 25 H 3.913216 4.773681 3.959268 0.968178 3.489605 26 H 3.312858 5.953335 4.684790 3.744914 0.969802 27 H 1.950925 5.477131 6.510177 4.704338 4.755230 28 H 5.155875 3.132176 5.724650 5.721154 7.417363 29 H 5.853119 3.351192 5.587881 7.123285 7.642167 11 12 13 14 15 11 O 0.000000 12 O 2.974272 0.000000 13 P 3.135204 5.072522 0.000000 14 O 4.531253 6.519773 1.476201 0.000000 15 O 3.338785 4.305140 1.622447 2.596456 0.000000 16 O 3.032220 4.788295 1.606543 2.625358 2.549506 17 H 2.071923 3.615273 2.906227 4.057014 2.562266 18 H 3.366707 5.616152 4.149085 4.821237 4.509163 19 H 3.850086 5.585672 6.050113 7.016188 6.319039 20 H 2.627719 4.468921 5.447241 6.643584 5.874089 21 H 2.001570 2.417058 4.997293 6.431763 4.995010 22 H 3.390236 2.098508 6.086288 7.492959 5.484733 23 H 2.706008 2.096705 4.723664 6.047501 3.941504 24 H 3.006746 5.949624 3.648896 4.280546 4.741219 25 H 4.318798 5.287248 6.074005 7.008041 5.832599 26 H 3.992615 4.242621 7.108438 8.449260 7.120059 27 H 3.797286 0.968578 5.579391 6.971580 4.564565 28 H 4.216341 5.089437 2.137358 2.572795 0.971806 29 H 3.977726 5.448454 2.147748 2.727250 2.968002 16 17 18 19 20 16 O 0.000000 17 H 3.756624 0.000000 18 H 5.125006 2.400006 0.000000 19 H 6.523738 3.853300 2.566786 0.000000 20 H 5.313617 3.910728 3.701843 2.393482 0.000000 21 H 4.479795 3.715737 4.865422 4.268628 2.387065 22 H 6.091328 3.757691 5.048217 4.250790 3.666983 23 H 5.073777 2.236398 3.997851 4.156976 3.968646 24 H 4.039785 3.440881 2.444547 3.502478 3.203553 25 H 6.882969 3.325431 2.630273 2.199103 4.006610 26 H 6.881189 5.101467 5.326251 3.428903 2.260360 27 H 5.424519 4.033624 6.133710 6.179861 5.309075 28 H 3.307590 3.088127 4.831247 6.862689 6.670330 29 H 0.971631 4.615178 6.012774 7.491100 6.248997 21 22 23 24 25 21 H 0.000000 22 H 2.548140 0.000000 23 H 3.028633 1.768080 0.000000 24 H 4.484623 5.834929 5.090018 0.000000 25 H 4.960977 3.893627 3.329070 4.686666 0.000000 26 H 2.647516 2.806703 4.058213 5.415235 4.455385 27 H 3.355663 2.393203 2.291886 6.724317 5.564574 28 H 5.910669 6.185838 4.536872 5.299417 6.168047 29 H 5.305068 6.919607 5.891007 4.883523 7.809178 26 27 28 29 26 H 0.000000 27 H 4.901829 0.000000 28 H 7.926531 5.227179 0.000000 29 H 7.778004 6.016517 3.569543 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 6 0 0.181132 -0.471942 0.284721 2 6 0 -0.691030 -1.737053 0.334146 3 6 0 -2.170543 -1.323270 0.435608 4 6 0 -2.493747 -0.342700 -0.690768 5 6 0 -1.548731 0.881633 -0.687807 6 6 0 -1.805469 1.913298 0.409654 7 8 0 1.502535 -0.925199 -0.018086 8 8 0 -0.535317 -2.527441 -0.826679 9 8 0 -2.412134 -0.699181 1.696568 10 8 0 -3.866213 0.016560 -0.599782 11 8 0 -0.187582 0.414397 -0.736436 12 8 0 -1.173204 3.122603 -0.001274 13 15 0 2.822935 -0.001516 0.033829 14 8 0 4.060203 -0.751921 0.325770 15 8 0 2.484957 1.151436 1.124153 16 8 0 2.755515 0.757990 -1.380238 17 1 0 0.189397 0.021649 1.262689 18 1 0 -0.412665 -2.301507 1.240410 19 1 0 -2.802536 -2.211171 0.308345 20 1 0 -2.290364 -0.889992 -1.620623 21 1 0 -1.668391 1.414552 -1.638198 22 1 0 -2.893215 2.033925 0.508707 23 1 0 -1.426813 1.563157 1.377125 24 1 0 0.410918 -2.515313 -1.051272 25 1 0 -2.621425 -1.391006 2.340729 26 1 0 -4.117514 0.428525 -1.441001 27 1 0 -1.244096 3.754095 0.729710 28 1 0 3.044742 1.006854 1.905270 29 1 0 3.628173 1.115215 -1.614602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784464 0.3211451 0.2678749 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.3222373800 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) = -1254.84192871 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000471669 RMS 0.000082950 Step number 40 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.49D-01 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00065 0.00102 0.00241 0.00261 0.00434 Eigenvalues --- 0.00518 0.00539 0.00683 0.00992 0.01208 Eigenvalues --- 0.01532 0.02408 0.03130 0.03393 0.04351 Eigenvalues --- 0.04668 0.04961 0.05353 0.05485 0.05719 Eigenvalues --- 0.05954 0.06005 0.06281 0.06523 0.06868 Eigenvalues --- 0.07085 0.07337 0.07543 0.09582 0.10010 Eigenvalues --- 0.11039 0.11045 0.12005 0.13750 0.14383 Eigenvalues --- 0.14745 0.15320 0.15693 0.15823 0.16030 Eigenvalues --- 0.16130 0.16381 0.16632 0.18106 0.18785 Eigenvalues --- 0.19097 0.19910 0.21851 0.22176 0.22708 Eigenvalues --- 0.23512 0.25625 0.26811 0.26963 0.27372 Eigenvalues --- 0.28260 0.29733 0.34198 0.34297 0.34426 Eigenvalues --- 0.34440 0.34478 0.34702 0.35371 0.36985 Eigenvalues --- 0.39847 0.41374 0.41555 0.41744 0.43904 Eigenvalues --- 0.48365 0.51095 0.51277 0.51391 0.51466 Eigenvalues --- 0.60079 0.61126 0.72473 0.76633 0.95588 Eigenvalues --- 1.008221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65614 0.87233 -0.92990 0.44688 -0.04545 Cosine: 0.973 > 0.500 Length: 1.188 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00554164 RMS(Int)= 0.00004341 Iteration 2 RMS(Cart)= 0.00004425 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90527 -0.00012 -0.00000 -0.00008 -0.00008 2.90519 R2 2.70121 0.00047 -0.00006 0.00025 0.00018 2.70139 R3 2.64852 0.00003 0.00023 -0.00013 0.00010 2.64862 R4 2.07020 -0.00004 -0.00005 -0.00003 -0.00009 2.07011 R5 2.90949 -0.00002 -0.00009 0.00023 0.00014 2.90962 R6 2.67012 0.00007 0.00003 -0.00007 -0.00005 2.67007 R7 2.08506 0.00000 0.00006 0.00009 0.00015 2.08520 R8 2.88745 -0.00007 0.00004 -0.00021 -0.00017 2.88728 R9 2.69766 0.00001 -0.00004 -0.00029 -0.00032 2.69734 R10 2.07352 0.00002 0.00004 0.00012 0.00016 2.07368 R11 2.92270 0.00007 0.00002 0.00010 0.00012 2.92282 R12 2.68648 -0.00008 -0.00011 -0.00020 -0.00031 2.68617 R13 2.07485 0.00003 0.00005 0.00008 0.00013 2.07498 R14 2.88743 -0.00005 -0.00014 0.00019 0.00005 2.88748 R15 2.72107 -0.00018 -0.00005 -0.00021 -0.00026 2.72082 R16 2.07144 0.00003 0.00006 0.00002 0.00008 2.07152 R17 2.69313 0.00004 -0.00008 0.00002 -0.00006 2.69307 R18 2.07660 -0.00001 0.00002 0.00001 0.00003 2.07662 R19 2.07180 -0.00001 0.00005 -0.00002 0.00003 2.07183 R20 3.04671 -0.00032 -0.00003 -0.00037 -0.00040 3.04631 R21 1.83795 -0.00004 0.00000 -0.00003 -0.00003 1.83792 R22 1.82959 0.00002 0.00008 0.00012 0.00020 1.82979 R23 1.83266 0.00000 0.00004 0.00007 0.00011 1.83277 R24 1.83035 -0.00003 0.00004 -0.00000 0.00004 1.83038 R25 2.78962 0.00022 0.00012 0.00006 0.00018 2.78979 R26 3.06598 0.00014 -0.00031 0.00043 0.00012 3.06610 R27 3.03593 -0.00022 0.00034 -0.00036 -0.00002 3.03591 R28 1.83645 0.00012 -0.00004 0.00010 0.00006 1.83651 R29 1.83612 0.00023 -0.00002 0.00006 0.00005 1.83616 A1 1.84451 -0.00011 0.00014 -0.00012 0.00002 1.84453 A2 1.97640 -0.00001 0.00002 -0.00004 -0.00002 1.97639 A3 1.92447 0.00003 -0.00019 0.00039 0.00019 1.92466 A4 1.86438 0.00005 0.00009 -0.00037 -0.00028 1.86410 A5 1.90182 0.00003 0.00004 -0.00002 0.00003 1.90184 A6 1.94709 0.00000 -0.00007 0.00011 0.00004 1.94713 A7 1.90298 0.00001 -0.00014 0.00024 0.00010 1.90308 A8 1.95129 -0.00001 0.00000 0.00017 0.00017 1.95146 A9 1.87995 0.00001 -0.00009 -0.00007 -0.00016 1.87979 A10 1.88638 0.00000 0.00006 0.00013 0.00019 1.88657 A11 1.90265 -0.00002 0.00001 -0.00007 -0.00006 1.90259 A12 1.93995 0.00001 0.00016 -0.00039 -0.00024 1.93971 A13 1.90409 -0.00002 -0.00023 -0.00008 -0.00031 1.90378 A14 1.91594 0.00000 0.00028 0.00023 0.00051 1.91645 A15 1.90537 -0.00000 -0.00014 0.00014 -0.00000 1.90537 A16 1.91218 0.00001 0.00005 -0.00035 -0.00030 1.91188 A17 1.88806 -0.00000 0.00005 -0.00001 0.00004 1.88810 A18 1.93771 0.00001 -0.00002 0.00007 0.00005 1.93776 A19 1.95774 0.00000 0.00014 -0.00005 0.00009 1.95783 A20 1.89569 -0.00004 0.00008 -0.00016 -0.00008 1.89561 A21 1.83924 0.00000 -0.00000 -0.00037 -0.00038 1.83887 A22 1.97112 0.00006 0.00009 0.00040 0.00048 1.97160 A23 1.85775 -0.00003 -0.00015 0.00002 -0.00013 1.85761 A24 1.93799 0.00000 -0.00017 0.00013 -0.00004 1.93795 A25 2.01884 -0.00007 0.00001 -0.00011 -0.00010 2.01874 A26 1.89722 -0.00002 -0.00006 0.00007 0.00000 1.89722 A27 1.89283 0.00002 0.00009 -0.00019 -0.00011 1.89272 A28 1.98469 0.00009 -0.00021 0.00053 0.00032 1.98501 A29 1.85057 0.00000 0.00005 -0.00016 -0.00012 1.85045 A30 1.80458 -0.00001 0.00017 -0.00019 -0.00002 1.80457 A31 1.86637 -0.00002 -0.00029 0.00035 0.00005 1.86642 A32 1.88093 -0.00005 -0.00015 0.00007 -0.00009 1.88084 A33 1.93923 0.00004 0.00003 -0.00003 -0.00000 1.93923 A34 1.95195 0.00002 0.00014 -0.00004 0.00011 1.95206 A35 1.95220 0.00000 0.00017 -0.00015 0.00002 1.95222 A36 1.87276 0.00001 0.00010 -0.00020 -0.00010 1.87266 A37 2.17561 0.00045 0.00064 0.00016 0.00080 2.17641 A38 1.86497 -0.00003 -0.00009 0.00009 -0.00000 1.86497 A39 1.88797 -0.00002 0.00005 -0.00052 -0.00046 1.88751 A40 1.87759 -0.00001 -0.00007 0.00004 -0.00003 1.87755 A41 2.01450 0.00000 0.00018 -0.00023 -0.00005 2.01445 A42 1.87880 -0.00004 -0.00013 0.00001 -0.00012 1.87868 A43 1.98401 -0.00004 0.00055 -0.00032 0.00023 1.98424 A44 1.83192 -0.00011 -0.00096 -0.00066 -0.00162 1.83029 A45 1.78047 0.00017 0.00093 0.00067 0.00161 1.78207 A46 1.98551 0.00016 0.00039 0.00066 0.00104 1.98656 A47 2.03707 -0.00004 -0.00143 0.00010 -0.00133 2.03574 A48 1.82019 -0.00017 0.00059 -0.00055 0.00004 1.82023 A49 1.89066 0.00017 -0.00053 0.00065 0.00011 1.89078 A50 1.92669 -0.00003 -0.00047 0.00018 -0.00030 1.92639 D1 -2.98756 -0.00001 -0.00048 0.00071 0.00023 -2.98734 D2 -0.90285 -0.00001 -0.00050 0.00113 0.00063 -0.90221 D3 1.23330 0.00001 -0.00036 0.00070 0.00034 1.23364 D4 -0.95260 -0.00001 -0.00027 0.00016 -0.00011 -0.95271 D5 1.13211 -0.00002 -0.00029 0.00059 0.00030 1.13241 D6 -3.01492 -0.00000 -0.00015 0.00015 0.00000 -3.01492 D7 1.24289 0.00001 -0.00050 0.00059 0.00009 1.24297 D8 -2.95558 0.00000 -0.00052 0.00102 0.00049 -2.95509 D9 -0.81943 0.00002 -0.00039 0.00058 0.00020 -0.81924 D10 -2.97725 0.00008 0.00331 -0.00033 0.00298 -2.97427 D11 1.19643 0.00012 0.00317 -0.00004 0.00313 1.19956 D12 -0.90936 0.00007 0.00318 0.00005 0.00323 -0.90613 D13 1.01238 0.00005 -0.00027 0.00019 -0.00008 1.01230 D14 3.03559 -0.00005 -0.00003 -0.00020 -0.00024 3.03536 D15 -1.17097 0.00002 0.00003 -0.00039 -0.00036 -1.17133 D16 0.92381 0.00001 0.00054 -0.00039 0.00016 0.92397 D17 -1.17170 0.00000 0.00045 -0.00004 0.00041 -1.17130 D18 2.98375 -0.00001 0.00039 -0.00037 0.00002 2.98378 D19 -1.20076 0.00002 0.00059 -0.00081 -0.00022 -1.20098 D20 2.98692 0.00001 0.00049 -0.00047 0.00003 2.98694 D21 0.85919 0.00001 0.00044 -0.00079 -0.00036 0.85883 D22 2.97181 0.00002 0.00036 -0.00038 -0.00001 2.97179 D23 0.87629 0.00001 0.00027 -0.00003 0.00024 0.87653 D24 -1.25144 0.00000 0.00021 -0.00036 -0.00015 -1.25158 D25 0.70409 -0.00002 0.00109 -0.00122 -0.00013 0.70396 D26 2.79857 -0.00001 0.00095 -0.00074 0.00022 2.79879 D27 -1.39737 -0.00003 0.00109 -0.00097 0.00012 -1.39725 D28 -0.96578 0.00002 -0.00045 0.00029 -0.00016 -0.96594 D29 3.12626 -0.00002 -0.00072 -0.00007 -0.00079 3.12548 D30 1.04848 -0.00001 -0.00056 0.00006 -0.00049 1.04799 D31 1.13205 0.00002 -0.00021 0.00030 0.00009 1.13214 D32 -1.05909 -0.00003 -0.00048 -0.00006 -0.00054 -1.05963 D33 -3.13688 -0.00001 -0.00032 0.00008 -0.00024 -3.13712 D34 -3.03657 0.00003 -0.00018 0.00017 -0.00001 -3.03658 D35 1.05548 -0.00001 -0.00045 -0.00019 -0.00063 1.05484 D36 -1.02231 0.00000 -0.00029 -0.00005 -0.00034 -1.02265 D37 -1.51934 0.00006 0.00653 0.01264 0.01917 -1.50016 D38 2.67327 0.00008 0.00661 0.01282 0.01942 2.69269 D39 0.58897 0.00007 0.00652 0.01301 0.01954 0.60851 D40 -1.29897 -0.00003 0.00021 -0.00034 -0.00013 -1.29910 D41 0.95830 0.00002 -0.00014 0.00037 0.00023 0.95853 D42 2.90895 -0.00000 0.00008 0.00008 0.00016 2.90911 D43 0.85027 -0.00004 0.00049 -0.00029 0.00020 0.85047 D44 3.10754 0.00001 0.00014 0.00042 0.00056 3.10810 D45 -1.22500 -0.00001 0.00036 0.00013 0.00049 -1.22451 D46 2.98123 -0.00002 0.00022 0.00012 0.00035 2.98157 D47 -1.04470 0.00003 -0.00012 0.00083 0.00071 -1.04398 D48 0.90596 0.00001 0.00010 0.00055 0.00064 0.90660 D49 -2.87054 -0.00004 -0.00328 -0.00878 -0.01206 -2.88260 D50 1.22935 -0.00005 -0.00358 -0.00888 -0.01246 1.21689 D51 -0.85589 -0.00006 -0.00333 -0.00926 -0.01259 -0.86847 D52 -2.81293 0.00001 0.00200 -0.00012 0.00187 -2.81106 D53 -0.71169 0.00000 0.00192 0.00006 0.00198 -0.70970 D54 1.33539 -0.00000 0.00196 -0.00015 0.00181 1.33720 D55 1.25632 0.00003 0.00228 -0.00061 0.00166 1.25798 D56 -2.92563 0.00002 0.00220 -0.00043 0.00177 -2.92385 D57 -0.87855 0.00001 0.00224 -0.00064 0.00160 -0.87695 D58 -0.71454 -0.00000 0.00214 -0.00055 0.00159 -0.71295 D59 1.38670 -0.00001 0.00207 -0.00037 0.00170 1.38840 D60 -2.84941 -0.00002 0.00211 -0.00058 0.00153 -2.84788 D61 -0.98055 -0.00002 0.00058 -0.00051 0.00007 -0.98047 D62 1.29552 -0.00007 0.00036 -0.00016 0.00020 1.29572 D63 -2.98932 -0.00003 0.00042 -0.00022 0.00020 -2.98911 D64 -3.03317 -0.00004 -0.00322 -0.00536 -0.00858 -3.04174 D65 1.19479 0.00002 -0.00293 -0.00563 -0.00856 1.18622 D66 -0.90644 -0.00000 -0.00328 -0.00525 -0.00853 -0.91497 D67 2.65455 0.00003 -0.00866 0.00444 -0.00423 2.65033 D68 0.47413 -0.00008 -0.00880 0.00428 -0.00452 0.46961 D69 -1.42035 0.00008 -0.00946 0.00484 -0.00462 -1.42497 D70 1.94031 -0.00004 0.01628 0.00185 0.01813 1.95844 D71 -0.23917 -0.00002 0.01604 0.00231 0.01835 -0.22082 D72 -2.47745 0.00005 0.01717 0.00216 0.01933 -2.45812 D73 -2.80680 -0.00003 0.02058 -0.00024 0.02033 -2.78647 D74 -0.63349 0.00002 0.02110 -0.00008 0.02103 -0.61246 D75 1.57292 0.00008 0.02111 0.00041 0.02152 1.59444 Item Value Threshold Converged? Maximum Force 0.000472 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.035744 0.010000 NO RMS Displacement 0.005537 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537361 0.000000 3 C 2.505686 1.539706 0.000000 4 C 2.849982 2.498607 1.527884 0.000000 5 C 2.402054 2.938800 2.551589 1.546690 0.000000 6 C 3.107009 3.817563 3.257284 2.602718 1.527987 7 O 1.429516 2.365413 3.722515 4.093899 3.608578 8 O 2.444177 1.412942 2.391304 2.937179 3.559377 9 O 2.961738 2.428438 1.427371 2.414716 2.987963 10 O 4.171548 3.745179 2.396071 1.421459 2.475557 11 O 1.401590 2.455259 2.885540 2.427634 1.439793 12 O 3.853644 4.896132 4.577691 3.771671 2.373708 13 P 2.695526 3.930499 5.181478 5.377880 4.519820 14 O 3.889068 4.850904 6.256855 6.645398 5.930696 15 O 2.937890 4.362158 5.314131 5.503125 4.427962 16 O 3.308293 4.591861 5.653906 5.415363 4.369697 17 H 1.095454 2.175009 2.839688 3.338963 2.750546 18 H 2.147745 1.103441 2.166822 3.449056 3.891022 19 H 3.453812 2.164362 1.097346 2.141219 3.482930 20 H 3.147822 2.663003 2.104481 1.098033 2.135143 21 H 3.267543 3.844027 3.471111 2.160275 1.096200 22 H 3.971966 4.369234 3.433423 2.691124 2.137035 23 H 2.814398 3.539088 3.126999 3.008609 2.177941 24 H 2.452245 1.933708 3.208881 3.645177 3.938635 25 H 3.584700 2.796835 1.958536 3.213219 3.934326 26 H 4.716460 4.425687 3.223082 1.947760 2.709692 27 H 4.488084 5.537234 5.171102 4.511812 3.218015 28 H 3.613879 4.902156 5.905767 6.269266 5.279908 29 H 4.249246 5.532721 6.622699 6.370497 5.278395 6 7 8 9 10 6 C 0.000000 7 O 4.380202 0.000000 8 O 4.781748 2.715356 0.000000 9 O 2.974549 4.280297 3.637812 0.000000 10 O 2.977636 5.481470 4.196962 2.810309 0.000000 11 O 2.485683 2.272997 2.963981 3.479741 3.702626 12 O 1.425112 4.854389 5.746671 4.361864 4.153796 13 P 5.024951 1.612038 4.289562 5.537267 6.720498 14 O 6.444562 2.586579 5.059212 6.614603 8.017611 15 O 4.413947 2.563882 5.141748 5.263353 6.675770 16 O 5.041946 2.503161 4.687588 6.194224 6.716893 17 H 2.879059 2.064343 3.374751 2.734894 4.463318 18 H 4.516235 2.673326 2.082888 2.603180 4.548062 19 H 4.244624 4.505056 2.555256 2.089376 2.629891 20 H 3.495106 4.116657 2.527498 3.324377 2.084889 21 H 2.112125 4.260482 4.181245 4.017304 2.804237 22 H 1.098902 5.324722 5.304792 3.016462 2.498945 23 H 1.096364 4.088935 4.731929 2.489503 3.501840 24 H 5.163654 2.187853 0.972586 4.338349 4.990408 25 H 3.912638 4.761448 3.953023 0.968284 3.499229 26 H 3.304465 5.951478 4.687838 3.742824 0.969858 27 H 1.950828 5.484547 6.513827 4.705950 4.752311 28 H 5.159399 3.138386 5.731758 5.729418 7.423053 29 H 5.870678 3.349300 5.586331 7.132056 7.654104 11 12 13 14 15 11 O 0.000000 12 O 2.975502 0.000000 13 P 3.137260 5.077312 0.000000 14 O 4.533208 6.524424 1.476295 0.000000 15 O 3.336843 4.306816 1.622513 2.597470 0.000000 16 O 3.040094 4.798080 1.606532 2.624351 2.549592 17 H 2.071960 3.617546 2.905787 4.055225 2.558672 18 H 3.366698 5.617526 4.147829 4.818041 4.505870 19 H 3.850317 5.585940 6.050388 7.014933 6.316083 20 H 2.627270 4.468698 5.448033 6.644043 5.871186 21 H 2.001471 2.416405 4.999806 6.434455 4.993489 22 H 3.390116 2.098567 6.087828 7.493438 5.482557 23 H 2.705687 2.096704 4.723942 6.046583 3.937938 24 H 3.007082 5.951119 3.649033 4.280612 4.739272 25 H 4.312519 5.285889 6.060176 6.990404 5.815846 26 H 3.988944 4.231898 7.107001 8.448061 7.112712 27 H 3.801399 0.968597 5.590298 6.982574 4.573794 28 H 4.219925 5.092653 2.137521 2.572273 0.971840 29 H 3.988931 5.471749 2.147553 2.720133 2.978278 16 17 18 19 20 16 O 0.000000 17 H 3.760326 0.000000 18 H 5.127895 2.399939 0.000000 19 H 6.529908 3.853641 2.566947 0.000000 20 H 5.320929 3.910281 3.701054 2.393303 0.000000 21 H 4.489005 3.715856 4.865299 4.268693 2.387183 22 H 6.099615 3.757336 5.046940 4.249349 3.666598 23 H 5.079242 2.236641 3.998562 4.158315 3.969165 24 H 4.043268 3.440846 2.444345 3.502607 3.202847 25 H 6.877235 3.313306 2.617464 2.203368 4.008657 26 H 6.886368 5.098020 5.327045 3.433051 2.264205 27 H 5.438768 4.041109 6.138843 6.180674 5.308486 28 H 3.302501 3.095127 4.840347 6.870794 6.674935 29 H 0.971656 4.622658 6.012334 7.495690 6.256033 21 22 23 24 25 21 H 0.000000 22 H 2.548755 0.000000 23 H 3.028475 1.768041 0.000000 24 H 4.484802 5.834366 5.090474 0.000000 25 H 4.961300 3.895788 3.326637 4.678166 0.000000 26 H 2.641426 2.797344 4.052051 5.417472 4.464346 27 H 3.354006 2.390057 2.294551 6.729104 5.564771 28 H 5.912846 6.189350 4.540383 5.305906 6.162155 29 H 5.320972 6.937402 5.905424 4.878878 7.804616 26 27 28 29 26 H 0.000000 27 H 4.887175 0.000000 28 H 7.926094 5.237835 0.000000 29 H 7.787179 6.045956 3.569378 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 6 0 0.181195 -0.471138 0.283803 2 6 0 -0.689826 -1.736978 0.333343 3 6 0 -2.169750 -1.324625 0.435738 4 6 0 -2.494108 -0.344298 -0.690397 5 6 0 -1.550233 0.880994 -0.687671 6 6 0 -1.807875 1.912392 0.409864 7 8 0 1.502861 -0.923144 -0.020181 8 8 0 -0.533831 -2.527312 -0.827451 9 8 0 -2.411799 -0.700629 1.696464 10 8 0 -3.866933 0.012951 -0.599451 11 8 0 -0.188786 0.415127 -0.737031 12 8 0 -1.179094 3.123075 -0.002236 13 15 0 2.823577 -0.000443 0.034567 14 8 0 4.059884 -0.751323 0.329818 15 8 0 2.481159 1.152419 1.123698 16 8 0 2.762613 0.759331 -1.379636 17 1 0 0.189768 0.022263 1.261812 18 1 0 -0.410420 -2.301308 1.239459 19 1 0 -2.801007 -2.213170 0.308577 20 1 0 -2.290006 -0.891568 -1.620190 21 1 0 -1.670895 1.413866 -1.638008 22 1 0 -2.895793 2.030324 0.510423 23 1 0 -1.427078 1.563405 1.376930 24 1 0 0.412296 -2.514342 -1.052391 25 1 0 -2.602961 -1.394235 2.344493 26 1 0 -4.115866 0.434755 -1.436552 27 1 0 -1.257422 3.757088 0.725825 28 1 0 3.049965 1.018057 1.900151 29 1 0 3.640746 1.099445 -1.619055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783584 0.3209697 0.2677421 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.1767894774 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) = -1254.84193519 A.U. after 10 cycles Convg = 0.5477D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000368153 RMS 0.000063719 Step number 41 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 6.55D-02 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00090 0.00127 0.00223 0.00253 0.00353 Eigenvalues --- 0.00472 0.00522 0.00629 0.00994 0.01207 Eigenvalues --- 0.01429 0.02319 0.03128 0.03380 0.04318 Eigenvalues --- 0.04672 0.04955 0.05345 0.05489 0.05634 Eigenvalues --- 0.05945 0.06010 0.06259 0.06514 0.06867 Eigenvalues --- 0.07087 0.07337 0.07520 0.09581 0.09955 Eigenvalues --- 0.11046 0.11074 0.12012 0.13669 0.14425 Eigenvalues --- 0.14803 0.15380 0.15615 0.15826 0.16030 Eigenvalues --- 0.16136 0.16383 0.16637 0.18225 0.18676 Eigenvalues --- 0.19092 0.19860 0.21481 0.22212 0.22867 Eigenvalues --- 0.24266 0.25977 0.26074 0.27124 0.27431 Eigenvalues --- 0.28209 0.29120 0.34162 0.34288 0.34426 Eigenvalues --- 0.34436 0.34483 0.34703 0.35376 0.36966 Eigenvalues --- 0.39447 0.41387 0.41560 0.41643 0.43538 Eigenvalues --- 0.48288 0.51013 0.51133 0.51361 0.51438 Eigenvalues --- 0.55842 0.61305 0.71313 0.76440 0.95250 Eigenvalues --- 1.001031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.83055 -0.20878 -0.63840 -0.85310 1.46882 DIIS coeff's: -0.59910 Cosine: 0.965 > 0.500 Length: 1.190 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00830956 RMS(Int)= 0.00004351 Iteration 2 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90519 -0.00010 -0.00034 -0.00009 -0.00043 2.90476 R2 2.70139 0.00037 0.00103 0.00023 0.00126 2.70265 R3 2.64862 0.00002 -0.00005 0.00006 0.00001 2.64863 R4 2.07011 -0.00004 -0.00007 -0.00009 -0.00016 2.06995 R5 2.90962 -0.00001 0.00011 0.00017 0.00028 2.90990 R6 2.67007 0.00005 0.00013 -0.00010 0.00003 2.67011 R7 2.08520 0.00001 0.00005 0.00006 0.00011 2.08531 R8 2.88728 -0.00005 -0.00030 0.00008 -0.00022 2.88706 R9 2.69734 0.00002 -0.00011 -0.00001 -0.00012 2.69722 R10 2.07368 0.00001 0.00010 0.00004 0.00015 2.07383 R11 2.92282 0.00006 0.00044 0.00001 0.00045 2.92327 R12 2.68617 -0.00005 -0.00052 -0.00005 -0.00057 2.68560 R13 2.07498 0.00001 0.00023 -0.00002 0.00020 2.07518 R14 2.88748 -0.00005 0.00012 -0.00017 -0.00005 2.88742 R15 2.72082 -0.00013 -0.00071 -0.00007 -0.00078 2.72004 R16 2.07152 0.00002 0.00013 0.00003 0.00016 2.07167 R17 2.69307 0.00004 0.00006 0.00005 0.00011 2.69318 R18 2.07662 -0.00001 0.00005 -0.00005 -0.00000 2.07662 R19 2.07183 -0.00001 -0.00005 0.00002 -0.00003 2.07180 R20 3.04631 -0.00030 -0.00073 -0.00033 -0.00106 3.04525 R21 1.83792 -0.00003 -0.00000 -0.00001 -0.00002 1.83790 R22 1.82979 0.00002 0.00007 0.00011 0.00018 1.82997 R23 1.83277 -0.00001 0.00012 0.00001 0.00013 1.83290 R24 1.83038 -0.00003 -0.00003 -0.00001 -0.00004 1.83035 R25 2.78979 0.00016 0.00034 -0.00006 0.00028 2.79007 R26 3.06610 0.00005 0.00095 -0.00012 0.00082 3.06693 R27 3.03591 -0.00010 -0.00112 -0.00002 -0.00115 3.03476 R28 1.83651 0.00005 0.00027 -0.00006 0.00021 1.83672 R29 1.83616 0.00017 0.00036 -0.00004 0.00033 1.83649 A1 1.84453 -0.00009 -0.00027 -0.00012 -0.00039 1.84414 A2 1.97639 0.00001 -0.00002 -0.00025 -0.00028 1.97611 A3 1.92466 0.00003 0.00054 0.00008 0.00061 1.92527 A4 1.86410 0.00003 -0.00050 0.00032 -0.00018 1.86392 A5 1.90184 0.00003 0.00001 -0.00012 -0.00011 1.90173 A6 1.94713 -0.00000 0.00018 0.00009 0.00027 1.94740 A7 1.90308 -0.00000 -0.00008 0.00009 0.00002 1.90309 A8 1.95146 -0.00001 0.00006 -0.00008 -0.00002 1.95144 A9 1.87979 0.00001 0.00019 0.00017 0.00036 1.88015 A10 1.88657 -0.00000 0.00023 -0.00001 0.00021 1.88679 A11 1.90259 -0.00001 -0.00035 0.00010 -0.00025 1.90233 A12 1.93971 0.00001 -0.00007 -0.00025 -0.00032 1.93939 A13 1.90378 -0.00001 -0.00014 0.00012 -0.00002 1.90377 A14 1.91645 0.00000 -0.00005 0.00024 0.00019 1.91664 A15 1.90537 0.00000 -0.00000 -0.00001 -0.00001 1.90535 A16 1.91188 0.00000 -0.00005 -0.00013 -0.00018 1.91170 A17 1.88810 0.00000 0.00010 -0.00001 0.00009 1.88819 A18 1.93776 0.00000 0.00014 -0.00021 -0.00007 1.93769 A19 1.95783 0.00000 -0.00027 0.00008 -0.00020 1.95763 A20 1.89561 -0.00002 -0.00030 0.00009 -0.00021 1.89540 A21 1.83887 0.00000 -0.00029 -0.00003 -0.00032 1.83854 A22 1.97160 0.00003 0.00098 0.00000 0.00098 1.97258 A23 1.85761 -0.00002 -0.00030 -0.00008 -0.00038 1.85724 A24 1.93795 0.00000 0.00010 -0.00007 0.00003 1.93798 A25 2.01874 -0.00006 -0.00016 -0.00039 -0.00055 2.01819 A26 1.89722 -0.00002 -0.00020 -0.00017 -0.00037 1.89685 A27 1.89272 0.00002 -0.00003 0.00006 0.00003 1.89275 A28 1.98501 0.00007 0.00073 0.00011 0.00084 1.98585 A29 1.85045 0.00001 -0.00037 0.00024 -0.00013 1.85033 A30 1.80457 -0.00001 0.00001 0.00023 0.00024 1.80481 A31 1.86642 -0.00001 0.00023 -0.00004 0.00019 1.86661 A32 1.88084 -0.00004 -0.00028 -0.00025 -0.00053 1.88031 A33 1.93923 0.00002 0.00027 0.00007 0.00033 1.93956 A34 1.95206 0.00001 -0.00005 0.00010 0.00005 1.95211 A35 1.95222 0.00000 -0.00000 0.00005 0.00005 1.95226 A36 1.87266 0.00001 -0.00017 0.00007 -0.00010 1.87256 A37 2.17641 0.00031 0.00168 0.00042 0.00210 2.17851 A38 1.86497 -0.00003 -0.00016 -0.00009 -0.00025 1.86472 A39 1.88751 -0.00001 -0.00027 -0.00013 -0.00041 1.88710 A40 1.87755 -0.00001 0.00006 -0.00010 -0.00005 1.87751 A41 2.01445 -0.00000 -0.00005 -0.00022 -0.00027 2.01418 A42 1.87868 -0.00003 0.00025 -0.00040 -0.00015 1.87853 A43 1.98424 0.00012 -0.00119 0.00079 -0.00041 1.98383 A44 1.83029 -0.00011 0.00040 -0.00043 -0.00004 1.83026 A45 1.78207 -0.00008 0.00122 -0.00067 0.00055 1.78262 A46 1.98656 0.00001 0.00029 0.00024 0.00053 1.98709 A47 2.03574 -0.00007 0.00093 -0.00040 0.00053 2.03627 A48 1.82023 0.00012 -0.00163 0.00036 -0.00127 1.81896 A49 1.89078 0.00015 -0.00053 0.00158 0.00105 1.89183 A50 1.92639 -0.00012 0.00034 -0.00063 -0.00030 1.92610 D1 -2.98734 0.00000 0.00076 -0.00035 0.00040 -2.98693 D2 -0.90221 -0.00000 0.00103 -0.00036 0.00066 -0.90155 D3 1.23364 0.00001 0.00111 -0.00061 0.00049 1.23413 D4 -0.95271 -0.00001 -0.00003 -0.00018 -0.00020 -0.95291 D5 1.13241 -0.00002 0.00024 -0.00019 0.00006 1.13247 D6 -3.01492 -0.00001 0.00032 -0.00044 -0.00011 -3.01503 D7 1.24297 0.00001 0.00062 -0.00019 0.00043 1.24341 D8 -2.95509 0.00000 0.00089 -0.00020 0.00070 -2.95439 D9 -0.81924 0.00001 0.00097 -0.00045 0.00052 -0.81871 D10 -2.97427 0.00006 0.00618 0.00258 0.00876 -2.96551 D11 1.19956 0.00009 0.00660 0.00277 0.00937 1.20893 D12 -0.90613 0.00006 0.00666 0.00255 0.00921 -0.89692 D13 1.01230 0.00005 0.00033 0.00094 0.00127 1.01356 D14 3.03536 -0.00004 -0.00032 0.00086 0.00053 3.03589 D15 -1.17133 0.00001 -0.00052 0.00096 0.00044 -1.17088 D16 0.92397 -0.00000 0.00023 -0.00049 -0.00026 0.92370 D17 -1.17130 0.00000 0.00041 -0.00055 -0.00014 -1.17144 D18 2.98378 -0.00001 0.00027 -0.00044 -0.00017 2.98360 D19 -1.20098 0.00001 0.00007 -0.00044 -0.00038 -1.20135 D20 2.98694 0.00001 0.00024 -0.00050 -0.00026 2.98669 D21 0.85883 0.00001 0.00010 -0.00039 -0.00028 0.85855 D22 2.97179 0.00001 0.00022 -0.00019 0.00003 2.97183 D23 0.87653 0.00001 0.00040 -0.00024 0.00015 0.87668 D24 -1.25158 0.00000 0.00026 -0.00013 0.00013 -1.25145 D25 0.70396 -0.00001 -0.00175 -0.00158 -0.00333 0.70064 D26 2.79879 -0.00002 -0.00166 -0.00152 -0.00318 2.79560 D27 -1.39725 -0.00003 -0.00199 -0.00156 -0.00355 -1.40080 D28 -0.96594 0.00002 -0.00040 0.00059 0.00019 -0.96575 D29 3.12548 -0.00001 -0.00125 0.00047 -0.00078 3.12470 D30 1.04799 -0.00001 -0.00106 0.00052 -0.00054 1.04745 D31 1.13214 0.00002 -0.00057 0.00088 0.00031 1.13244 D32 -1.05963 -0.00001 -0.00142 0.00075 -0.00066 -1.06029 D33 -3.13712 -0.00001 -0.00123 0.00080 -0.00043 -3.13755 D34 -3.03658 0.00002 -0.00037 0.00054 0.00017 -3.03641 D35 1.05484 -0.00001 -0.00122 0.00042 -0.00080 1.05404 D36 -1.02265 -0.00000 -0.00103 0.00047 -0.00057 -1.02321 D37 -1.50016 0.00006 0.00864 0.00959 0.01824 -1.48193 D38 2.69269 0.00007 0.00887 0.00938 0.01825 2.71094 D39 0.60851 0.00007 0.00870 0.00961 0.01830 0.62681 D40 -1.29910 -0.00002 -0.00008 0.00041 0.00033 -1.29877 D41 0.95853 0.00001 0.00062 0.00009 0.00071 0.95924 D42 2.90911 -0.00000 0.00052 0.00031 0.00083 2.90994 D43 0.85047 -0.00002 0.00006 0.00059 0.00065 0.85112 D44 3.10810 0.00001 0.00076 0.00027 0.00103 3.10913 D45 -1.22451 -0.00000 0.00066 0.00049 0.00115 -1.22336 D46 2.98157 -0.00001 0.00058 0.00046 0.00104 2.98261 D47 -1.04398 0.00002 0.00129 0.00013 0.00142 -1.04256 D48 0.90660 0.00001 0.00118 0.00035 0.00154 0.90813 D49 -2.88260 -0.00001 -0.01615 -0.00009 -0.01624 -2.89884 D50 1.21689 -0.00002 -0.01627 -0.00026 -0.01653 1.20037 D51 -0.86847 -0.00001 -0.01662 -0.00011 -0.01673 -0.88521 D52 -2.81106 0.00001 0.00119 0.00109 0.00228 -2.80878 D53 -0.70970 -0.00000 0.00110 0.00105 0.00215 -0.70755 D54 1.33720 -0.00000 0.00088 0.00102 0.00189 1.33909 D55 1.25798 0.00003 0.00094 0.00158 0.00252 1.26050 D56 -2.92385 0.00002 0.00085 0.00155 0.00239 -2.92146 D57 -0.87695 0.00002 0.00063 0.00151 0.00214 -0.87481 D58 -0.71295 -0.00000 0.00078 0.00111 0.00189 -0.71106 D59 1.38840 -0.00001 0.00069 0.00107 0.00176 1.39016 D60 -2.84788 -0.00001 0.00047 0.00103 0.00150 -2.84637 D61 -0.98047 -0.00002 -0.00050 -0.00088 -0.00138 -0.98185 D62 1.29572 -0.00006 -0.00029 -0.00147 -0.00176 1.29396 D63 -2.98911 -0.00002 -0.00038 -0.00099 -0.00138 -2.99049 D64 -3.04174 -0.00001 -0.00027 -0.00364 -0.00391 -3.04565 D65 1.18622 0.00004 -0.00004 -0.00336 -0.00340 1.18282 D66 -0.91497 0.00001 0.00021 -0.00355 -0.00334 -0.91831 D67 2.65033 0.00004 0.00393 -0.00004 0.00389 2.65422 D68 0.46961 0.00003 0.00402 -0.00053 0.00350 0.47312 D69 -1.42497 -0.00003 0.00524 -0.00054 0.00470 -1.42027 D70 1.95844 0.00000 -0.01428 0.00092 -0.01336 1.94508 D71 -0.22082 -0.00008 -0.01324 0.00009 -0.01315 -0.23397 D72 -2.45812 -0.00008 -0.01339 0.00016 -0.01323 -2.47135 D73 -2.78647 -0.00004 0.00648 -0.00467 0.00181 -2.78466 D74 -0.61246 0.00001 0.00644 -0.00442 0.00202 -0.61044 D75 1.59444 0.00007 0.00615 -0.00409 0.00206 1.59649 Item Value Threshold Converged? Maximum Force 0.000368 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.039347 0.010000 NO RMS Displacement 0.008310 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537133 0.000000 3 C 2.505636 1.539854 0.000000 4 C 2.849790 2.498617 1.527768 0.000000 5 C 2.401508 2.938533 2.551521 1.546927 0.000000 6 C 3.106266 3.816686 3.256469 2.602447 1.527959 7 O 1.430183 2.365402 3.722849 4.094099 3.608593 8 O 2.443979 1.412959 2.391624 2.937672 3.559650 9 O 2.962002 2.428676 1.427309 2.414412 2.987746 10 O 4.171384 3.744829 2.395557 1.421159 2.476314 11 O 1.401596 2.454847 2.885247 2.427183 1.439381 12 O 3.855051 4.896853 4.577624 3.771409 2.373900 13 P 2.697077 3.929773 5.182483 5.382117 4.525597 14 O 3.890731 4.847971 6.255874 6.646775 5.935024 15 O 2.941315 4.360662 5.316269 5.512993 4.442705 16 O 3.307565 4.594885 5.657090 5.421115 4.372378 17 H 1.095370 2.175191 2.840274 3.339162 2.750007 18 H 2.147860 1.103499 2.166807 3.448979 3.890752 19 H 3.453771 2.164540 1.097423 2.141243 3.483056 20 H 3.146919 2.662454 2.104209 1.098139 2.135138 21 H 3.267432 3.844240 3.471225 2.160566 1.096283 22 H 3.970062 4.366618 3.430423 2.689319 2.136609 23 H 2.813423 3.538525 3.127312 3.009365 2.178142 24 H 2.450706 1.933545 3.208592 3.643931 3.936543 25 H 3.574515 2.788176 1.958278 3.216065 3.933112 26 H 4.713234 4.426691 3.224357 1.947515 2.703035 27 H 4.491076 5.538885 5.171160 4.511131 3.218237 28 H 3.610545 4.890111 5.897573 6.271261 5.289935 29 H 4.249056 5.535225 6.625970 6.376966 5.282666 6 7 8 9 10 6 C 0.000000 7 O 4.380334 0.000000 8 O 4.781486 2.714633 0.000000 9 O 2.973375 4.281197 3.638084 0.000000 10 O 2.978471 5.481619 4.196772 2.809976 0.000000 11 O 2.485999 2.273386 2.963523 3.479911 3.702424 12 O 1.425170 4.857035 5.747911 4.361364 4.153570 13 P 5.029813 1.611478 4.289729 5.537427 6.724930 14 O 6.450947 2.585879 5.053689 6.615464 8.019487 15 O 4.427867 2.563748 5.142378 5.263080 6.686550 16 O 5.038842 2.502806 4.696593 6.192826 6.722129 17 H 2.878147 2.064780 3.374758 2.735998 4.463870 18 H 4.515181 2.673714 2.082724 2.603344 4.547589 19 H 4.244001 4.505210 2.555538 2.089332 2.629134 20 H 3.494913 4.115809 2.527445 3.324059 2.084733 21 H 2.112063 4.260911 4.182229 4.016979 2.804723 22 H 1.098900 5.323849 5.303020 3.012629 2.498551 23 H 1.096348 4.088540 4.731765 2.489938 3.504005 24 H 5.161434 2.185824 0.972577 4.338246 4.988763 25 H 3.910872 4.749983 3.947019 0.968381 3.508098 26 H 3.293684 5.949592 4.692524 3.740046 0.969927 27 H 1.950765 5.489312 6.515782 4.705618 4.750914 28 H 5.170913 3.133203 5.721778 5.719393 7.426167 29 H 5.869882 3.348637 5.594120 7.131115 7.660472 11 12 13 14 15 11 O 0.000000 12 O 2.977692 0.000000 13 P 3.144117 5.086898 0.000000 14 O 4.537950 6.536537 1.476443 0.000000 15 O 3.352372 4.329509 1.622948 2.598414 0.000000 16 O 3.043652 4.795766 1.605926 2.624382 2.548201 17 H 2.072086 3.618575 2.904596 4.057971 2.556777 18 H 3.366636 5.618294 4.144320 4.813496 4.497717 19 H 3.849943 5.585806 6.050783 7.012084 6.316775 20 H 2.625887 4.468637 5.452131 6.643357 5.881296 21 H 2.001368 2.415798 5.007945 6.440254 5.012773 22 H 3.389685 2.098648 6.091890 7.498518 5.494965 23 H 2.705802 2.096774 4.725418 6.051343 3.944808 24 H 3.004271 5.950435 3.647806 4.273806 4.738200 25 H 4.306453 5.283570 6.045603 6.975142 5.798361 26 H 3.983899 4.218424 7.108614 8.447605 7.119648 27 H 3.804704 0.968577 5.601603 6.998320 4.597627 28 H 4.230753 5.117373 2.138724 2.575885 0.971949 29 H 3.993603 5.472608 2.146926 2.719512 2.977721 16 17 18 19 20 16 O 0.000000 17 H 3.752734 0.000000 18 H 5.128342 2.400441 0.000000 19 H 6.534975 3.854288 2.566884 0.000000 20 H 5.330054 3.909796 3.700521 2.393297 0.000000 21 H 4.494986 3.715419 4.865478 4.269032 2.387721 22 H 6.097642 3.755447 5.043889 4.246485 3.665466 23 H 5.071630 2.235414 3.997772 4.158880 3.969527 24 H 4.051288 3.439682 2.445347 3.502875 3.200799 25 H 6.864839 3.302272 2.604874 2.207485 4.010651 26 H 6.888741 5.093215 5.327986 3.438434 2.269377 27 H 5.435842 4.044171 6.140784 6.180387 5.308082 28 H 3.305419 3.087886 4.819729 6.859719 6.676923 29 H 0.971830 4.616241 6.011981 7.500528 6.265494 21 22 23 24 25 21 H 0.000000 22 H 2.549009 0.000000 23 H 3.028444 1.767961 0.000000 24 H 4.483162 5.830976 5.088469 0.000000 25 H 4.961427 3.895868 3.323217 4.670213 0.000000 26 H 2.633861 2.784780 4.043909 5.419245 4.472268 27 H 3.352964 2.388779 2.295592 6.729665 5.562673 28 H 5.929026 6.198422 4.544449 5.295774 6.131952 29 H 5.328931 6.937714 5.899680 4.885381 7.791834 26 27 28 29 26 H 0.000000 27 H 4.871446 0.000000 28 H 7.926595 5.265896 0.000000 29 H 7.790693 6.046257 3.575741 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 6 0 0.181358 -0.468413 0.279487 2 6 0 -0.686643 -1.735969 0.331026 3 6 0 -2.167404 -1.326838 0.436432 4 6 0 -2.496117 -0.347199 -0.688881 5 6 0 -1.554452 0.880095 -0.687844 6 6 0 -1.812202 1.910101 0.410933 7 8 0 1.503710 -0.918241 -0.027863 8 8 0 -0.531036 -2.526306 -0.829840 9 8 0 -2.408520 -0.703341 1.697513 10 8 0 -3.869524 0.005989 -0.595582 11 8 0 -0.192804 0.416512 -0.740994 12 8 0 -1.189663 3.123529 -0.002765 13 15 0 2.825890 0.000946 0.033772 14 8 0 4.061250 -0.756095 0.317780 15 8 0 2.487986 1.143055 1.136210 16 8 0 2.763074 0.777394 -1.370571 17 1 0 0.191631 0.025367 1.257194 18 1 0 -0.404440 -2.299798 1.236657 19 1 0 -2.796992 -2.216842 0.310533 20 1 0 -2.292012 -0.894088 -1.619023 21 1 0 -1.678668 1.413438 -1.637556 22 1 0 -2.900285 2.023465 0.514877 23 1 0 -1.427086 1.562423 1.376741 24 1 0 0.414211 -2.508658 -1.058100 25 1 0 -2.580493 -1.398583 2.349300 26 1 0 -4.117207 0.440705 -1.426506 27 1 0 -1.271176 3.757907 0.724601 28 1 0 3.049232 0.992809 1.915384 29 1 0 3.641935 1.117025 -1.608704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783517 0.3205740 0.2674746 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.8832060249 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) = -1254.84194334 A.U. after 10 cycles Convg = 0.6726D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000223779 RMS 0.000032486 Step number 42 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 5.30D-02 DXMaxT set to 5.13D-01 Eigenvalues --- 0.00084 0.00113 0.00182 0.00254 0.00383 Eigenvalues --- 0.00487 0.00546 0.00610 0.00993 0.01179 Eigenvalues --- 0.01382 0.02267 0.03114 0.03370 0.04315 Eigenvalues --- 0.04672 0.04958 0.05342 0.05489 0.05624 Eigenvalues --- 0.05952 0.06012 0.06252 0.06501 0.06865 Eigenvalues --- 0.07092 0.07337 0.07510 0.09590 0.09952 Eigenvalues --- 0.11053 0.11090 0.12035 0.13648 0.14424 Eigenvalues --- 0.14700 0.15141 0.15611 0.15853 0.16032 Eigenvalues --- 0.16137 0.16386 0.16631 0.18224 0.18686 Eigenvalues --- 0.19103 0.19857 0.21151 0.22212 0.22815 Eigenvalues --- 0.23974 0.25858 0.26303 0.27098 0.27450 Eigenvalues --- 0.28295 0.29169 0.34145 0.34290 0.34429 Eigenvalues --- 0.34446 0.34484 0.34704 0.35377 0.37069 Eigenvalues --- 0.39498 0.41398 0.41571 0.41682 0.43533 Eigenvalues --- 0.48302 0.51108 0.51118 0.51352 0.51448 Eigenvalues --- 0.56948 0.61379 0.71588 0.76387 0.97370 Eigenvalues --- 1.010621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.46374 -0.85721 0.12102 0.20606 0.17120 DIIS coeff's: -0.60849 1.00288 -1.51502 1.11411 -0.09830 Cosine: 0.542 > 0.500 Length: 1.736 GDIIS step was calculated using 10 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00567491 RMS(Int)= 0.00008290 Iteration 2 RMS(Cart)= 0.00008644 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90476 0.00001 -0.00015 0.00003 -0.00012 2.90464 R2 2.70265 -0.00003 0.00032 -0.00004 0.00028 2.70293 R3 2.64863 -0.00004 0.00005 -0.00019 -0.00014 2.64850 R4 2.06995 -0.00002 -0.00010 -0.00005 -0.00014 2.06981 R5 2.90990 -0.00001 0.00019 -0.00010 0.00009 2.90999 R6 2.67011 0.00001 -0.00005 0.00000 -0.00005 2.67006 R7 2.08531 0.00001 0.00013 0.00008 0.00020 2.08551 R8 2.88706 0.00000 -0.00006 -0.00002 -0.00008 2.88698 R9 2.69722 -0.00001 -0.00024 -0.00004 -0.00028 2.69694 R10 2.07383 0.00001 0.00014 0.00004 0.00018 2.07401 R11 2.92327 -0.00000 0.00011 0.00005 0.00016 2.92343 R12 2.68560 0.00003 -0.00021 0.00005 -0.00015 2.68545 R13 2.07518 -0.00001 0.00005 0.00000 0.00005 2.07524 R14 2.88742 -0.00000 0.00001 0.00000 0.00001 2.88743 R15 2.72004 0.00004 -0.00012 0.00003 -0.00009 2.71995 R16 2.07167 -0.00001 0.00003 -0.00002 0.00000 2.07168 R17 2.69318 0.00001 0.00004 0.00000 0.00004 2.69322 R18 2.07662 0.00001 -0.00002 0.00004 0.00002 2.07664 R19 2.07180 -0.00001 -0.00002 -0.00002 -0.00004 2.07176 R20 3.04525 -0.00002 -0.00056 0.00033 -0.00023 3.04502 R21 1.83790 -0.00000 -0.00004 0.00002 -0.00001 1.83789 R22 1.82997 0.00002 0.00018 0.00005 0.00023 1.83020 R23 1.83290 -0.00001 0.00003 -0.00002 0.00001 1.83291 R24 1.83035 0.00001 -0.00001 0.00002 0.00001 1.83035 R25 2.79007 -0.00009 0.00023 -0.00012 0.00011 2.79018 R26 3.06693 -0.00016 -0.00030 -0.00030 -0.00060 3.06633 R27 3.03476 0.00022 0.00044 0.00006 0.00050 3.03526 R28 1.83672 -0.00006 -0.00000 -0.00004 -0.00004 1.83668 R29 1.83649 0.00001 0.00009 0.00004 0.00013 1.83662 A1 1.84414 -0.00000 0.00002 -0.00013 -0.00011 1.84404 A2 1.97611 0.00001 -0.00006 -0.00008 -0.00014 1.97597 A3 1.92527 0.00001 0.00027 0.00016 0.00043 1.92570 A4 1.86392 -0.00003 -0.00028 -0.00021 -0.00049 1.86342 A5 1.90173 0.00001 -0.00015 0.00023 0.00009 1.90182 A6 1.94740 0.00000 0.00015 0.00002 0.00017 1.94757 A7 1.90309 -0.00000 0.00002 0.00003 0.00005 1.90314 A8 1.95144 0.00000 0.00024 -0.00012 0.00012 1.95156 A9 1.88015 -0.00001 -0.00004 -0.00009 -0.00014 1.88002 A10 1.88679 -0.00000 0.00014 0.00001 0.00015 1.88693 A11 1.90233 0.00000 -0.00001 0.00001 0.00000 1.90234 A12 1.93939 0.00000 -0.00035 0.00016 -0.00019 1.93920 A13 1.90377 -0.00001 -0.00008 -0.00008 -0.00016 1.90361 A14 1.91664 0.00003 0.00042 0.00016 0.00058 1.91722 A15 1.90535 -0.00000 0.00007 -0.00002 0.00004 1.90540 A16 1.91170 -0.00002 -0.00039 -0.00010 -0.00049 1.91121 A17 1.88819 0.00001 0.00001 -0.00003 -0.00002 1.88817 A18 1.93769 -0.00000 -0.00003 0.00007 0.00003 1.93772 A19 1.95763 0.00001 0.00009 0.00008 0.00017 1.95781 A20 1.89540 0.00001 -0.00001 0.00014 0.00013 1.89552 A21 1.83854 -0.00001 -0.00026 -0.00014 -0.00040 1.83815 A22 1.97258 -0.00002 0.00016 0.00001 0.00018 1.97276 A23 1.85724 0.00000 -0.00006 -0.00006 -0.00012 1.85711 A24 1.93798 0.00000 0.00004 -0.00004 0.00000 1.93799 A25 2.01819 0.00001 -0.00007 0.00007 -0.00000 2.01819 A26 1.89685 -0.00002 -0.00011 -0.00003 -0.00014 1.89671 A27 1.89275 -0.00000 -0.00012 -0.00004 -0.00016 1.89260 A28 1.98585 0.00002 0.00023 0.00028 0.00051 1.98636 A29 1.85033 -0.00001 0.00002 -0.00017 -0.00015 1.85018 A30 1.80481 -0.00001 0.00006 -0.00016 -0.00010 1.80471 A31 1.86661 -0.00002 0.00004 -0.00001 0.00003 1.86664 A32 1.88031 0.00001 -0.00005 0.00004 -0.00001 1.88030 A33 1.93956 0.00000 0.00001 0.00006 0.00007 1.93963 A34 1.95211 0.00000 -0.00003 0.00003 0.00000 1.95211 A35 1.95226 0.00000 0.00006 -0.00012 -0.00006 1.95220 A36 1.87256 -0.00000 -0.00003 0.00001 -0.00003 1.87253 A37 2.17851 0.00002 0.00050 0.00040 0.00089 2.17940 A38 1.86472 0.00003 -0.00001 0.00010 0.00009 1.86481 A39 1.88710 -0.00003 -0.00034 -0.00029 -0.00063 1.88648 A40 1.87751 0.00001 -0.00001 0.00010 0.00008 1.87759 A41 2.01418 -0.00001 -0.00012 -0.00019 -0.00031 2.01387 A42 1.87853 0.00000 0.00004 -0.00003 0.00001 1.87854 A43 1.98383 0.00008 0.00111 -0.00018 0.00092 1.98475 A44 1.83026 -0.00004 -0.00290 0.00031 -0.00258 1.82768 A45 1.78262 -0.00005 0.00194 0.00024 0.00216 1.78478 A46 1.98709 0.00000 0.00132 0.00037 0.00167 1.98876 A47 2.03627 -0.00005 -0.00290 0.00013 -0.00277 2.03351 A48 1.81896 0.00004 0.00149 -0.00091 0.00056 1.81952 A49 1.89183 0.00008 0.00093 0.00055 0.00147 1.89330 A50 1.92610 -0.00004 -0.00220 0.00027 -0.00194 1.92416 D1 -2.98693 0.00001 0.00019 0.00002 0.00021 -2.98672 D2 -0.90155 0.00001 0.00053 -0.00003 0.00050 -0.90104 D3 1.23413 0.00002 0.00022 0.00004 0.00026 1.23439 D4 -0.95291 -0.00002 -0.00016 -0.00036 -0.00052 -0.95344 D5 1.13247 -0.00002 0.00018 -0.00041 -0.00023 1.13224 D6 -3.01503 -0.00002 -0.00014 -0.00034 -0.00048 -3.01551 D7 1.24341 -0.00000 0.00021 -0.00027 -0.00005 1.24335 D8 -2.95439 -0.00000 0.00055 -0.00031 0.00024 -2.95415 D9 -0.81871 0.00000 0.00024 -0.00024 -0.00001 -0.81872 D10 -2.96551 0.00005 0.00080 0.00214 0.00294 -2.96258 D11 1.20893 0.00005 0.00100 0.00240 0.00340 1.21233 D12 -0.89692 0.00006 0.00105 0.00237 0.00343 -0.89349 D13 1.01356 0.00002 0.00042 0.00041 0.00084 1.01440 D14 3.03589 0.00000 0.00025 0.00008 0.00033 3.03621 D15 -1.17088 -0.00000 -0.00002 0.00024 0.00023 -1.17066 D16 0.92370 -0.00000 -0.00013 -0.00003 -0.00016 0.92354 D17 -1.17144 0.00001 0.00014 0.00004 0.00018 -1.17126 D18 2.98360 -0.00000 -0.00013 -0.00012 -0.00025 2.98335 D19 -1.20135 -0.00001 -0.00052 0.00009 -0.00043 -1.20179 D20 2.98669 0.00001 -0.00025 0.00016 -0.00009 2.98660 D21 0.85855 -0.00000 -0.00052 -0.00000 -0.00052 0.85802 D22 2.97183 -0.00001 -0.00018 -0.00012 -0.00029 2.97153 D23 0.87668 0.00000 0.00010 -0.00004 0.00005 0.87673 D24 -1.25145 -0.00001 -0.00017 -0.00021 -0.00038 -1.25184 D25 0.70064 0.00000 -0.00196 0.00068 -0.00127 0.69936 D26 2.79560 0.00000 -0.00169 0.00065 -0.00104 2.79456 D27 -1.40080 0.00000 -0.00182 0.00077 -0.00106 -1.40186 D28 -0.96575 -0.00001 0.00016 0.00019 0.00035 -0.96540 D29 3.12470 0.00000 -0.00011 0.00002 -0.00009 3.12461 D30 1.04745 -0.00000 -0.00002 0.00008 0.00006 1.04751 D31 1.13244 0.00001 0.00039 0.00028 0.00067 1.13311 D32 -1.06029 0.00001 0.00012 0.00011 0.00023 -1.06007 D33 -3.13755 0.00001 0.00021 0.00016 0.00037 -3.13717 D34 -3.03641 -0.00000 0.00012 0.00028 0.00040 -3.03601 D35 1.05404 0.00000 -0.00015 0.00011 -0.00004 1.05400 D36 -1.02321 -0.00000 -0.00006 0.00017 0.00011 -1.02311 D37 -1.48193 0.00005 0.01784 0.00492 0.02276 -1.45917 D38 2.71094 0.00006 0.01792 0.00498 0.02290 2.73384 D39 0.62681 0.00006 0.01818 0.00504 0.02322 0.65003 D40 -1.29877 -0.00001 -0.00003 -0.00045 -0.00048 -1.29924 D41 0.95924 0.00000 0.00012 -0.00003 0.00010 0.95934 D42 2.90994 -0.00001 0.00008 -0.00025 -0.00017 2.90977 D43 0.85112 -0.00000 0.00015 -0.00020 -0.00004 0.85108 D44 3.10913 0.00002 0.00031 0.00023 0.00053 3.10967 D45 -1.22336 0.00000 0.00026 0.00000 0.00026 -1.22309 D46 2.98261 -0.00001 0.00027 -0.00029 -0.00002 2.98260 D47 -1.04256 0.00001 0.00042 0.00014 0.00056 -1.04200 D48 0.90813 -0.00000 0.00037 -0.00008 0.00029 0.90842 D49 -2.89884 0.00004 -0.00448 0.00159 -0.00289 -2.90173 D50 1.20037 0.00003 -0.00471 0.00138 -0.00333 1.19704 D51 -0.88521 0.00004 -0.00477 0.00148 -0.00329 -0.88850 D52 -2.80878 -0.00000 0.00151 -0.00001 0.00150 -2.80728 D53 -0.70755 -0.00000 0.00147 0.00004 0.00151 -0.70605 D54 1.33909 0.00001 0.00140 0.00011 0.00151 1.34060 D55 1.26050 -0.00000 0.00153 -0.00030 0.00123 1.26173 D56 -2.92146 -0.00000 0.00149 -0.00025 0.00124 -2.92022 D57 -0.87481 0.00000 0.00142 -0.00018 0.00124 -0.87357 D58 -0.71106 -0.00000 0.00133 -0.00014 0.00119 -0.70987 D59 1.39016 -0.00000 0.00129 -0.00009 0.00120 1.39136 D60 -2.84637 0.00001 0.00123 -0.00002 0.00120 -2.84517 D61 -0.98185 -0.00001 -0.00031 -0.00023 -0.00054 -0.98239 D62 1.29396 0.00001 -0.00032 0.00008 -0.00024 1.29371 D63 -2.99049 0.00000 -0.00016 -0.00009 -0.00025 -2.99074 D64 -3.04565 0.00002 0.00097 -0.00053 0.00044 -3.04522 D65 1.18282 0.00002 0.00102 -0.00059 0.00043 1.18325 D66 -0.91831 0.00002 0.00104 -0.00054 0.00051 -0.91781 D67 2.65422 0.00005 -0.00078 0.00070 -0.00007 2.65414 D68 0.47312 0.00002 -0.00104 0.00013 -0.00090 0.47222 D69 -1.42027 0.00001 -0.00236 0.00093 -0.00144 -1.42172 D70 1.94508 0.00002 0.02366 -0.00345 0.02020 1.96527 D71 -0.23397 -0.00006 0.02354 -0.00368 0.01985 -0.21412 D72 -2.47135 -0.00003 0.02525 -0.00341 0.02186 -2.44949 D73 -2.78466 -0.00003 0.03470 -0.00223 0.03245 -2.75221 D74 -0.61044 0.00001 0.03578 -0.00220 0.03358 -0.57686 D75 1.59649 0.00001 0.03667 -0.00237 0.03432 1.63082 Item Value Threshold Converged? Maximum Force 0.000224 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.041666 0.010000 NO RMS Displacement 0.005658 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537068 0.000000 3 C 2.505665 1.539900 0.000000 4 C 2.849559 2.498482 1.527726 0.000000 5 C 2.401171 2.938370 2.551703 1.547011 0.000000 6 C 3.106267 3.816906 3.256967 2.602521 1.527962 7 O 1.430330 2.365368 3.722928 4.093889 3.608213 8 O 2.444004 1.412933 2.391769 2.937923 3.559761 9 O 2.962455 2.429086 1.427158 2.413840 2.987740 10 O 4.171189 3.744746 2.395565 1.421077 2.476462 11 O 1.401525 2.454623 2.885367 2.427094 1.439335 12 O 3.856204 4.897765 4.578350 3.771281 2.373945 13 P 2.697721 3.929611 5.182963 5.383449 4.527367 14 O 3.891811 4.847834 6.256258 6.647782 5.936650 15 O 2.938223 4.356376 5.312745 5.511320 4.442533 16 O 3.311716 4.599584 5.662740 5.427873 4.378473 17 H 1.095295 2.175389 2.840583 3.338999 2.749623 18 H 2.147780 1.103607 2.166929 3.448948 3.890652 19 H 3.453865 2.164681 1.097519 2.141261 3.483263 20 H 3.146460 2.661961 2.103886 1.098168 2.135139 21 H 3.267145 3.843993 3.471257 2.160525 1.096286 22 H 3.969437 4.365974 3.429881 2.688834 2.136614 23 H 2.813355 3.539322 3.128822 3.010170 2.178180 24 H 2.450418 1.933580 3.208594 3.643574 3.935828 25 H 3.561682 2.777416 1.957811 3.219283 3.931562 26 H 4.712410 4.426797 3.224671 1.947505 2.701751 27 H 4.491998 5.539742 5.171948 4.511098 3.218263 28 H 3.618882 4.898831 5.906833 6.279395 5.296976 29 H 4.253897 5.535316 6.631209 6.386116 5.296807 6 7 8 9 10 6 C 0.000000 7 O 4.380357 0.000000 8 O 4.781830 2.714374 0.000000 9 O 2.973852 4.281907 3.638353 0.000000 10 O 2.978690 5.481422 4.196925 2.809307 0.000000 11 O 2.486376 2.273031 2.963281 3.480368 3.702375 12 O 1.425192 4.858310 5.748731 4.362299 4.153042 13 P 5.031498 1.611355 4.289808 5.538123 6.726296 14 O 6.453058 2.586596 5.053107 6.616608 8.020566 15 O 4.427872 2.560852 5.139014 5.259511 6.685075 16 O 5.043168 2.505101 4.702406 6.197571 6.728802 17 H 2.878130 2.064914 3.374881 2.736958 4.463847 18 H 4.515483 2.673710 2.082653 2.604003 4.547673 19 H 4.244594 4.505288 2.555588 2.089298 2.629184 20 H 3.494934 4.115235 2.527347 3.323423 2.084686 21 H 2.111954 4.260479 4.182225 4.016811 2.804661 22 H 1.098912 5.323394 5.302715 3.011539 2.498340 23 H 1.096326 4.088347 4.732558 2.491958 3.505241 24 H 5.161074 2.185288 0.972571 4.338576 4.988361 25 H 3.910321 4.735166 3.939506 0.968501 3.518987 26 H 3.291497 5.948906 4.693554 3.738932 0.969934 27 H 1.950794 5.490371 6.516543 4.706696 4.750665 28 H 5.178097 3.139870 5.729346 5.729691 7.434518 29 H 5.888667 3.344752 5.589178 7.140007 7.671912 11 12 13 14 15 11 O 0.000000 12 O 2.978891 0.000000 13 P 3.146204 5.090728 0.000000 14 O 4.539760 6.540923 1.476501 0.000000 15 O 3.352710 4.333797 1.622632 2.599600 0.000000 16 O 3.049819 4.800530 1.606190 2.622421 2.548709 17 H 2.072085 3.619889 2.904348 4.058932 2.552081 18 H 3.366495 5.619460 4.143036 4.812468 4.491766 19 H 3.849958 5.586425 6.051082 7.012063 6.313004 20 H 2.625423 4.468425 5.453420 6.643964 5.879870 21 H 2.001250 2.415238 5.010380 6.442303 5.014267 22 H 3.389819 2.098678 6.093229 7.500132 5.494378 23 H 2.705909 2.096733 4.725618 6.052430 3.942157 24 H 3.003198 5.950624 3.647500 4.273072 4.734890 25 H 4.298836 5.281978 6.029167 6.957474 5.777184 26 H 3.982862 4.214947 7.109548 8.448315 7.117762 27 H 3.805667 0.968582 5.604773 7.002419 4.601372 28 H 4.237733 5.124471 2.139453 2.576913 0.971927 29 H 4.004437 5.497630 2.145894 2.706625 2.993603 16 17 18 19 20 16 O 0.000000 17 H 3.754604 0.000000 18 H 5.131483 2.400660 0.000000 19 H 6.540873 3.854761 2.567225 0.000000 20 H 5.337457 3.909421 3.700171 2.392899 0.000000 21 H 4.501888 3.715065 4.865322 4.269003 2.387664 22 H 6.102441 3.754754 5.043212 4.246082 3.665203 23 H 5.073776 2.235233 3.998654 4.160662 3.970088 24 H 4.055967 3.439545 2.445723 3.502967 3.200022 25 H 6.855624 3.287789 2.589732 2.212814 4.012733 26 H 6.894984 5.092094 5.328267 3.439540 2.270456 27 H 5.439059 4.045279 6.141900 6.181170 5.307963 28 H 3.300538 3.096916 4.828520 6.869134 6.684344 29 H 0.971899 4.624065 6.009578 7.503244 6.271210 21 22 23 24 25 21 H 0.000000 22 H 2.549406 0.000000 23 H 3.028253 1.767936 0.000000 24 H 4.482218 5.830100 5.088496 0.000000 25 H 4.961459 3.899448 3.320259 4.660216 0.000000 26 H 2.632244 2.782347 4.042859 5.419366 4.482560 27 H 3.352563 2.388973 2.295392 6.729796 5.561290 28 H 5.935103 6.205527 4.551344 5.302227 6.124241 29 H 5.345073 6.956561 5.915700 4.876125 7.784412 26 27 28 29 26 H 0.000000 27 H 4.868151 0.000000 28 H 7.933019 5.272280 0.000000 29 H 7.802336 6.072070 3.579899 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 6 0 0.181020 -0.467429 0.278580 2 6 0 -0.685772 -1.735726 0.330271 3 6 0 -2.166918 -1.328021 0.436457 4 6 0 -2.496802 -0.348331 -0.688413 5 6 0 -1.555942 0.879686 -0.687789 6 6 0 -1.814154 1.909685 0.410891 7 8 0 1.503664 -0.916160 -0.029798 8 8 0 -0.529820 -2.525984 -0.830570 9 8 0 -2.408754 -0.704753 1.697343 10 8 0 -3.870413 0.003648 -0.594801 11 8 0 -0.194117 0.416887 -0.741974 12 8 0 -1.194287 3.124083 -0.004048 13 15 0 2.826377 0.001859 0.034538 14 8 0 4.061953 -0.755721 0.316458 15 8 0 2.484973 1.139924 1.139611 16 8 0 2.768286 0.782538 -1.367963 17 1 0 0.191542 0.026498 1.256125 18 1 0 -0.402538 -2.299405 1.235805 19 1 0 -2.795812 -2.218611 0.310409 20 1 0 -2.292449 -0.895138 -1.618583 21 1 0 -1.681102 1.412856 -1.637476 22 1 0 -2.902321 2.021146 0.516144 23 1 0 -1.427241 1.563167 1.376372 24 1 0 0.415141 -2.506632 -1.059847 25 1 0 -2.559341 -1.401357 2.353134 26 1 0 -4.117991 0.440788 -1.424492 27 1 0 -1.275682 3.758476 0.723324 28 1 0 3.057181 1.000103 1.912701 29 1 0 3.654488 1.095342 -1.615731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783587 0.3203882 0.2673511 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.7485574852 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) = -1254.84194294 A.U. after 10 cycles Convg = 0.5427D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000231098 RMS 0.000046680 Step number 43 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.13D-01 RLast= 7.96D-02 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00085 0.00122 0.00175 0.00255 0.00356 Eigenvalues --- 0.00490 0.00512 0.00599 0.00985 0.01098 Eigenvalues --- 0.01282 0.02206 0.03111 0.03378 0.04351 Eigenvalues --- 0.04673 0.04967 0.05366 0.05496 0.05675 Eigenvalues --- 0.05953 0.06012 0.06283 0.06502 0.06870 Eigenvalues --- 0.07101 0.07336 0.07547 0.09594 0.10001 Eigenvalues --- 0.11064 0.11088 0.12037 0.13703 0.14430 Eigenvalues --- 0.14568 0.15132 0.15629 0.15862 0.16034 Eigenvalues --- 0.16138 0.16398 0.16617 0.18230 0.18761 Eigenvalues --- 0.19155 0.19868 0.21282 0.22194 0.22765 Eigenvalues --- 0.24008 0.25652 0.26638 0.27051 0.27423 Eigenvalues --- 0.28381 0.29320 0.34156 0.34292 0.34430 Eigenvalues --- 0.34445 0.34483 0.34706 0.35375 0.37104 Eigenvalues --- 0.39707 0.41386 0.41574 0.41709 0.43640 Eigenvalues --- 0.48347 0.51107 0.51145 0.51354 0.51469 Eigenvalues --- 0.58031 0.61234 0.72152 0.76363 0.97229 Eigenvalues --- 1.015241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.53113 -0.39893 -1.37014 1.23510 0.27595 DIIS coeff's: -0.77755 0.78518 0.38031 -1.43953 0.45978 DIIS coeff's: 0.41674 -0.99667 0.96672 0.31454 0.03313 DIIS coeff's: -0.25706 -0.40460 0.54619 0.08991 -0.82956 DIIS coeff's: 0.75168 -0.48496 0.22124 -0.04863 Cosine: 0.589 > 0.500 Length: 2.718 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01450449 RMS(Int)= 0.00011462 Iteration 2 RMS(Cart)= 0.00018761 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90464 0.00004 -0.00004 0.00006 0.00002 2.90465 R2 2.70293 -0.00013 -0.00013 -0.00003 -0.00016 2.70277 R3 2.64850 0.00000 -0.00022 0.00007 -0.00016 2.64834 R4 2.06981 -0.00000 0.00022 -0.00010 0.00012 2.06993 R5 2.90999 0.00002 0.00001 0.00002 0.00003 2.91002 R6 2.67006 -0.00002 -0.00002 -0.00005 -0.00007 2.66998 R7 2.08551 0.00001 -0.00005 0.00009 0.00004 2.08555 R8 2.88698 0.00002 0.00030 -0.00006 0.00024 2.88722 R9 2.69694 -0.00002 0.00004 -0.00007 -0.00003 2.69691 R10 2.07401 0.00000 -0.00002 0.00004 0.00002 2.07403 R11 2.92343 -0.00003 -0.00022 0.00004 -0.00018 2.92325 R12 2.68545 0.00003 0.00027 -0.00001 0.00025 2.68570 R13 2.07524 -0.00002 -0.00006 -0.00005 -0.00011 2.07513 R14 2.88743 -0.00001 -0.00001 -0.00010 -0.00010 2.88733 R15 2.71995 0.00007 0.00016 0.00008 0.00025 2.72020 R16 2.07168 -0.00001 -0.00009 0.00001 -0.00008 2.07160 R17 2.69322 -0.00001 0.00004 -0.00004 -0.00000 2.69322 R18 2.07664 -0.00000 -0.00006 0.00003 -0.00003 2.07662 R19 2.07176 0.00001 0.00002 -0.00006 -0.00003 2.07172 R20 3.04502 -0.00003 0.00028 -0.00003 0.00025 3.04527 R21 1.83789 -0.00000 -0.00013 0.00010 -0.00003 1.83786 R22 1.83020 0.00003 0.00003 0.00001 0.00004 1.83024 R23 1.83291 -0.00001 -0.00009 -0.00002 -0.00011 1.83280 R24 1.83035 0.00001 0.00002 -0.00007 -0.00005 1.83031 R25 2.79018 -0.00010 -0.00037 -0.00004 -0.00040 2.78978 R26 3.06633 -0.00010 0.00046 -0.00009 0.00037 3.06670 R27 3.03526 0.00023 -0.00005 -0.00001 -0.00006 3.03519 R28 1.83668 -0.00011 -0.00026 0.00010 -0.00016 1.83651 R29 1.83662 -0.00008 0.00015 -0.00012 0.00003 1.83666 A1 1.84404 0.00004 -0.00024 0.00028 0.00004 1.84407 A2 1.97597 0.00000 -0.00006 -0.00011 -0.00016 1.97581 A3 1.92570 -0.00001 0.00006 0.00006 0.00012 1.92582 A4 1.86342 -0.00002 0.00107 -0.00009 0.00098 1.86441 A5 1.90182 -0.00001 -0.00063 -0.00018 -0.00081 1.90102 A6 1.94757 0.00000 -0.00020 0.00003 -0.00017 1.94741 A7 1.90314 -0.00001 -0.00007 0.00002 -0.00004 1.90310 A8 1.95156 0.00001 0.00004 -0.00008 -0.00004 1.95152 A9 1.88002 -0.00001 0.00024 -0.00007 0.00016 1.88018 A10 1.88693 -0.00000 -0.00026 0.00010 -0.00016 1.88678 A11 1.90234 0.00001 0.00002 0.00009 0.00010 1.90244 A12 1.93920 -0.00001 0.00003 -0.00006 -0.00002 1.93918 A13 1.90361 0.00001 0.00011 0.00009 0.00021 1.90382 A14 1.91722 0.00002 0.00009 0.00009 0.00018 1.91740 A15 1.90540 -0.00000 -0.00016 0.00011 -0.00005 1.90535 A16 1.91121 -0.00003 0.00005 -0.00021 -0.00016 1.91105 A17 1.88817 0.00001 -0.00002 -0.00008 -0.00010 1.88807 A18 1.93772 -0.00000 -0.00007 -0.00000 -0.00007 1.93765 A19 1.95781 0.00001 0.00019 0.00015 0.00034 1.95815 A20 1.89552 0.00002 0.00017 -0.00008 0.00009 1.89561 A21 1.83815 -0.00001 0.00014 -0.00013 0.00002 1.83817 A22 1.97276 -0.00003 -0.00056 -0.00003 -0.00059 1.97217 A23 1.85711 0.00001 0.00013 -0.00004 0.00009 1.85720 A24 1.93799 0.00000 -0.00003 0.00012 0.00009 1.93808 A25 2.01819 0.00002 0.00028 -0.00019 0.00008 2.01826 A26 1.89671 -0.00000 -0.00008 0.00002 -0.00005 1.89666 A27 1.89260 -0.00000 0.00007 0.00001 0.00008 1.89268 A28 1.98636 -0.00002 -0.00066 0.00027 -0.00039 1.98598 A29 1.85018 0.00000 0.00038 -0.00013 0.00025 1.85043 A30 1.80471 0.00001 0.00003 0.00003 0.00006 1.80477 A31 1.86664 -0.00002 -0.00001 0.00000 -0.00001 1.86664 A32 1.88030 0.00001 0.00017 -0.00020 -0.00003 1.88026 A33 1.93963 -0.00000 -0.00017 0.00014 -0.00003 1.93960 A34 1.95211 0.00000 -0.00011 0.00006 -0.00005 1.95206 A35 1.95220 0.00001 0.00014 0.00001 0.00015 1.95235 A36 1.87253 0.00000 -0.00003 -0.00001 -0.00004 1.87249 A37 2.17940 -0.00010 -0.00244 0.00012 -0.00233 2.17708 A38 1.86481 0.00001 0.00053 -0.00035 0.00019 1.86500 A39 1.88648 -0.00001 0.00014 -0.00026 -0.00012 1.88636 A40 1.87759 -0.00001 0.00017 -0.00019 -0.00002 1.87757 A41 2.01387 -0.00000 0.00002 -0.00034 -0.00030 2.01357 A42 1.87854 0.00000 0.00022 -0.00017 0.00004 1.87858 A43 1.98475 0.00013 -0.00159 -0.00018 -0.00177 1.98298 A44 1.82768 0.00001 0.00136 0.00023 0.00160 1.82928 A45 1.78478 -0.00021 -0.00036 0.00011 -0.00025 1.78454 A46 1.98876 -0.00015 -0.00090 -0.00006 -0.00096 1.98780 A47 2.03351 -0.00000 0.00203 0.00025 0.00230 2.03581 A48 1.81952 0.00023 -0.00048 -0.00034 -0.00083 1.81869 A49 1.89330 -0.00007 0.00018 -0.00032 -0.00014 1.89316 A50 1.92416 -0.00004 0.00105 -0.00010 0.00095 1.92511 D1 -2.98672 0.00001 -0.00135 -0.00036 -0.00171 -2.98843 D2 -0.90104 0.00000 -0.00168 -0.00027 -0.00196 -0.90300 D3 1.23439 -0.00000 -0.00146 -0.00044 -0.00190 1.23249 D4 -0.95344 0.00000 -0.00023 -0.00035 -0.00059 -0.95402 D5 1.13224 0.00000 -0.00057 -0.00026 -0.00083 1.13141 D6 -3.01551 -0.00000 -0.00035 -0.00043 -0.00077 -3.01628 D7 1.24335 0.00000 -0.00050 -0.00034 -0.00084 1.24251 D8 -2.95415 -0.00000 -0.00083 -0.00025 -0.00108 -2.95524 D9 -0.81872 -0.00001 -0.00061 -0.00042 -0.00103 -0.81975 D10 -2.96258 0.00002 -0.01524 0.00075 -0.01449 -2.97706 D11 1.21233 0.00001 -0.01559 0.00078 -0.01482 1.19751 D12 -0.89349 0.00003 -0.01563 0.00089 -0.01474 -0.90823 D13 1.01440 -0.00001 0.00048 0.00066 0.00114 1.01554 D14 3.03621 0.00002 0.00082 0.00089 0.00171 3.03793 D15 -1.17066 -0.00001 0.00060 0.00064 0.00125 -1.16941 D16 0.92354 -0.00000 -0.00029 -0.00031 -0.00060 0.92294 D17 -1.17126 0.00001 -0.00047 -0.00016 -0.00064 -1.17190 D18 2.98335 0.00001 -0.00034 -0.00029 -0.00063 2.98272 D19 -1.20179 -0.00001 -0.00014 -0.00029 -0.00043 -1.20222 D20 2.98660 0.00000 -0.00032 -0.00015 -0.00047 2.98613 D21 0.85802 -0.00000 -0.00019 -0.00027 -0.00046 0.85756 D22 2.97153 -0.00001 -0.00004 -0.00033 -0.00037 2.97117 D23 0.87673 0.00001 -0.00022 -0.00019 -0.00041 0.87633 D24 -1.25184 0.00000 -0.00009 -0.00031 -0.00040 -1.25224 D25 0.69936 0.00001 0.00038 0.00012 0.00049 0.69986 D26 2.79456 0.00000 0.00015 0.00016 0.00032 2.79488 D27 -1.40186 0.00001 0.00003 0.00030 0.00033 -1.40153 D28 -0.96540 -0.00001 0.00049 0.00054 0.00103 -0.96437 D29 3.12461 0.00001 0.00095 0.00053 0.00148 3.12609 D30 1.04751 0.00000 0.00082 0.00049 0.00131 1.04882 D31 1.13311 0.00000 0.00070 0.00058 0.00127 1.13438 D32 -1.06007 0.00002 0.00116 0.00057 0.00172 -1.05835 D33 -3.13717 0.00001 0.00103 0.00053 0.00156 -3.13561 D34 -3.03601 -0.00001 0.00063 0.00040 0.00103 -3.03498 D35 1.05400 0.00001 0.00109 0.00039 0.00148 1.05548 D36 -1.02311 -0.00000 0.00096 0.00036 0.00131 -1.02179 D37 -1.45917 0.00005 0.00146 0.00176 0.00323 -1.45594 D38 2.73384 0.00004 0.00124 0.00172 0.00296 2.73681 D39 0.65003 0.00005 0.00128 0.00195 0.00324 0.65327 D40 -1.29924 0.00001 0.00031 -0.00036 -0.00005 -1.29929 D41 0.95934 -0.00001 -0.00044 -0.00013 -0.00057 0.95877 D42 2.90977 -0.00000 -0.00041 -0.00008 -0.00048 2.90928 D43 0.85108 0.00002 0.00025 -0.00037 -0.00011 0.85096 D44 3.10967 0.00000 -0.00050 -0.00013 -0.00063 3.10903 D45 -1.22309 0.00001 -0.00046 -0.00009 -0.00055 -1.22364 D46 2.98260 0.00001 -0.00004 -0.00026 -0.00030 2.98230 D47 -1.04200 -0.00001 -0.00079 -0.00003 -0.00082 -1.04282 D48 0.90842 -0.00000 -0.00075 0.00002 -0.00073 0.90769 D49 -2.90173 0.00004 0.01059 0.00045 0.01104 -2.89069 D50 1.19704 0.00004 0.01061 0.00034 0.01095 1.20799 D51 -0.88850 0.00005 0.01085 0.00032 0.01117 -0.87733 D52 -2.80728 -0.00001 -0.00356 -0.00020 -0.00375 -2.81104 D53 -0.70605 -0.00001 -0.00360 -0.00023 -0.00383 -0.70987 D54 1.34060 -0.00000 -0.00362 -0.00029 -0.00391 1.33669 D55 1.26173 -0.00000 -0.00308 -0.00030 -0.00339 1.25834 D56 -2.92022 -0.00000 -0.00312 -0.00034 -0.00346 -2.92368 D57 -0.87357 0.00000 -0.00315 -0.00040 -0.00355 -0.87712 D58 -0.70987 0.00000 -0.00303 -0.00039 -0.00342 -0.71329 D59 1.39136 0.00000 -0.00307 -0.00043 -0.00349 1.38787 D60 -2.84517 0.00000 -0.00309 -0.00049 -0.00358 -2.84875 D61 -0.98239 0.00001 -0.00012 -0.00040 -0.00052 -0.98291 D62 1.29371 0.00002 -0.00035 -0.00043 -0.00078 1.29294 D63 -2.99074 0.00001 -0.00018 -0.00044 -0.00062 -2.99136 D64 -3.04522 0.00002 0.00548 0.00080 0.00628 -3.03894 D65 1.18325 0.00002 0.00534 0.00100 0.00634 1.18959 D66 -0.91781 0.00001 0.00535 0.00097 0.00633 -0.91148 D67 2.65414 0.00000 0.02955 -0.00004 0.02953 2.68367 D68 0.47222 0.00010 0.03069 -0.00002 0.03069 0.50291 D69 -1.42172 -0.00007 0.03097 0.00024 0.03116 -1.39055 D70 1.96527 0.00001 -0.02690 -0.00078 -0.02768 1.93760 D71 -0.21412 -0.00007 -0.02532 -0.00068 -0.02600 -0.24012 D72 -2.44949 -0.00013 -0.02698 -0.00070 -0.02768 -2.47718 D73 -2.75221 -0.00002 -0.02663 -0.00082 -0.02748 -2.77969 D74 -0.57686 -0.00002 -0.02773 -0.00081 -0.02852 -0.60538 D75 1.63082 -0.00003 -0.02787 -0.00100 -0.02886 1.60195 Item Value Threshold Converged? Maximum Force 0.000231 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.101105 0.010000 NO RMS Displacement 0.014488 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537076 0.000000 3 C 2.505650 1.539918 0.000000 4 C 2.849488 2.498784 1.527853 0.000000 5 C 2.400984 2.938487 2.552024 1.546917 0.000000 6 C 3.105210 3.816584 3.257386 2.602459 1.527908 7 O 1.430243 2.365342 3.723014 4.094775 3.608772 8 O 2.443948 1.412894 2.391619 2.938320 3.559626 9 O 2.962990 2.429239 1.427144 2.413797 2.988731 10 O 4.170811 3.745153 2.395851 1.421212 2.476013 11 O 1.401442 2.454432 2.885432 2.427072 1.439466 12 O 3.852324 4.895491 4.578081 3.771807 2.373895 13 P 2.696129 3.930297 5.181885 5.377743 4.518987 14 O 3.894957 4.854496 6.262448 6.644496 5.929581 15 O 2.946926 4.363195 5.322240 5.522936 4.455651 16 O 3.292531 4.585030 5.639236 5.396047 4.340243 17 H 1.095357 2.175529 2.840265 3.338108 2.748695 18 H 2.147925 1.103627 2.167033 3.449247 3.890887 19 H 3.453802 2.164668 1.097529 2.141304 3.483383 20 H 3.147291 2.662966 2.103970 1.098111 2.135083 21 H 3.267057 3.844104 3.471470 2.160472 1.096244 22 H 3.970008 4.368040 3.432993 2.690133 2.136533 23 H 2.812850 3.538042 3.127085 3.008290 2.178096 24 H 2.450676 1.933661 3.208594 3.644140 3.935908 25 H 3.560432 2.775970 1.957734 3.219735 3.932248 26 H 4.714162 4.426397 3.223757 1.947567 2.706160 27 H 4.485045 5.535210 5.170807 4.511811 3.217943 28 H 3.618962 4.894370 5.907947 6.285073 5.307468 29 H 4.235843 5.525931 6.608858 6.350875 5.250305 6 7 8 9 10 6 C 0.000000 7 O 4.379213 0.000000 8 O 4.781391 2.715348 0.000000 9 O 2.975153 4.281785 3.638287 0.000000 10 O 2.978009 5.482017 4.197941 2.808433 0.000000 11 O 2.486125 2.273723 2.962589 3.481397 3.702214 12 O 1.425192 4.853753 5.746642 4.362815 4.154348 13 P 5.023839 1.611486 4.288332 5.539774 6.720224 14 O 6.451391 2.585043 5.050761 6.630707 8.018316 15 O 4.440337 2.562694 5.144723 5.269795 6.696678 16 O 5.002777 2.504927 4.692491 6.173603 6.693829 17 H 2.875976 2.064307 3.375023 2.737172 4.462185 18 H 4.515272 2.672877 2.082618 2.604137 4.548000 19 H 4.245192 4.505380 2.555178 2.089243 2.630067 20 H 3.494835 4.117702 2.528573 3.323361 2.084825 21 H 2.112071 4.261567 4.182088 4.017651 2.804407 22 H 1.098898 5.323672 5.304318 3.015854 2.498702 23 H 1.096308 4.087726 4.731327 2.490669 3.501895 24 H 5.160657 2.186840 0.972554 4.338782 4.989411 25 H 3.911548 4.732650 3.938191 0.968524 3.519906 26 H 3.298667 5.951256 4.691476 3.739864 0.969876 27 H 1.950803 5.481631 6.512584 4.706159 4.753480 28 H 5.192788 3.129675 5.721995 5.734429 7.441885 29 H 5.835099 3.349341 5.587578 7.114608 7.630812 11 12 13 14 15 11 O 0.000000 12 O 2.976612 0.000000 13 P 3.137280 5.076205 0.000000 14 O 4.530014 6.529298 1.476288 0.000000 15 O 3.364865 4.341761 1.622830 2.598788 0.000000 16 O 3.015900 4.753020 1.606156 2.624074 2.548018 17 H 2.071946 3.614530 2.906711 4.072210 2.561459 18 H 3.366479 5.616844 4.148190 4.828840 4.496029 19 H 3.849680 5.586643 6.050519 7.018533 6.321664 20 H 2.625800 4.468915 5.447479 6.636261 5.891591 21 H 2.001378 2.416745 4.999284 6.428281 5.027807 22 H 3.389966 2.098633 6.086695 7.500539 5.507205 23 H 2.706840 2.096822 4.723514 6.060392 3.956101 24 H 3.002743 5.948024 3.646254 4.267048 4.739090 25 H 4.298626 5.282053 6.030869 6.973988 5.783671 26 H 3.985888 4.225680 7.104412 8.443415 7.134684 27 H 3.801528 0.968558 5.587045 6.989672 4.602842 28 H 4.244741 5.139031 2.139473 2.578498 0.971841 29 H 3.966621 5.429607 2.146525 2.716976 2.979616 16 17 18 19 20 16 O 0.000000 17 H 3.735767 0.000000 18 H 5.123795 2.401303 0.000000 19 H 6.519748 3.854660 2.567458 0.000000 20 H 5.309375 3.909505 3.701106 2.392405 0.000000 21 H 4.460234 3.714245 4.865522 4.268916 2.387421 22 H 6.061458 3.754414 5.045779 4.249589 3.665763 23 H 5.041330 2.233878 3.997423 4.158927 3.968797 24 H 4.053422 3.440134 2.445682 3.502617 3.201546 25 H 6.834050 3.286319 2.587703 2.213478 4.012912 26 H 6.860795 5.093972 5.327772 3.436123 2.266988 27 H 5.389774 4.036048 6.136444 6.181022 5.308596 28 H 3.307376 3.101052 4.820139 6.868012 6.688426 29 H 0.971917 4.603330 6.009359 7.485342 6.241766 21 22 23 24 25 21 H 0.000000 22 H 2.548018 0.000000 23 H 3.028662 1.767883 0.000000 24 H 4.482329 5.831437 5.087888 0.000000 25 H 4.962216 3.904728 3.318535 4.658748 0.000000 26 H 2.637252 2.790183 4.046808 5.418145 4.483915 27 H 3.354612 2.391262 2.293483 6.724756 5.560195 28 H 5.947332 6.220854 4.567497 5.292537 6.123728 29 H 5.291379 6.901937 5.872624 4.883845 7.763653 26 27 28 29 26 H 0.000000 27 H 4.881580 0.000000 28 H 7.946434 5.283042 0.000000 29 H 7.760050 6.000239 3.580643 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 6 0 0.180566 -0.470805 0.282537 2 6 0 -0.689610 -1.736896 0.331622 3 6 0 -2.169941 -1.325363 0.434618 4 6 0 -2.494792 -0.343512 -0.690003 5 6 0 -1.550213 0.881524 -0.687172 6 6 0 -1.806798 1.911637 0.411707 7 8 0 1.503145 -0.922935 -0.020710 8 8 0 -0.533245 -2.526773 -0.829375 9 8 0 -2.413460 -0.702810 1.695517 10 8 0 -3.867362 0.013473 -0.598040 11 8 0 -0.189622 0.414429 -0.738913 12 8 0 -1.178212 3.122900 0.000743 13 15 0 2.823361 -0.000297 0.030802 14 8 0 4.064921 -0.757993 0.283494 15 8 0 2.499628 1.124708 1.154696 16 8 0 2.736567 0.796657 -1.360983 17 1 0 0.189510 0.023204 1.260127 18 1 0 -0.409884 -2.301977 1.237398 19 1 0 -2.800850 -2.214179 0.306047 20 1 0 -2.291026 -0.890213 -1.620296 21 1 0 -1.671909 1.415476 -1.636822 22 1 0 -2.894698 2.029346 0.512677 23 1 0 -1.425912 1.561600 1.378294 24 1 0 0.412264 -2.510177 -1.056526 25 1 0 -2.564643 -1.399885 2.350702 26 1 0 -4.114747 0.443086 -1.431643 27 1 0 -1.253756 3.755009 0.730698 28 1 0 3.068965 0.962670 1.925457 29 1 0 3.612105 1.137737 -1.609420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784457 0.3210582 0.2677926 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1486.2804704520 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) = -1254.84194287 A.U. after 10 cycles Convg = 0.4912D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000426222 RMS 0.000051964 Step number 44 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.45D-03 RLast= 9.35D-02 DXMaxT set to 1.28D-01 Eigenvalues --- 0.00079 0.00085 0.00169 0.00254 0.00371 Eigenvalues --- 0.00392 0.00503 0.00599 0.00934 0.01059 Eigenvalues --- 0.01329 0.02190 0.03122 0.03389 0.04361 Eigenvalues --- 0.04674 0.04967 0.05366 0.05498 0.05660 Eigenvalues --- 0.05953 0.06012 0.06273 0.06514 0.06869 Eigenvalues --- 0.07106 0.07334 0.07540 0.09579 0.10185 Eigenvalues --- 0.11065 0.11090 0.12044 0.13669 0.14405 Eigenvalues --- 0.14613 0.15095 0.15603 0.15856 0.16035 Eigenvalues --- 0.16137 0.16382 0.16625 0.18233 0.18707 Eigenvalues --- 0.19151 0.19939 0.21288 0.22190 0.22862 Eigenvalues --- 0.23959 0.26075 0.26338 0.27102 0.27502 Eigenvalues --- 0.28318 0.29198 0.34161 0.34292 0.34429 Eigenvalues --- 0.34443 0.34475 0.34706 0.35383 0.37139 Eigenvalues --- 0.39657 0.41384 0.41572 0.41672 0.43613 Eigenvalues --- 0.48568 0.51102 0.51244 0.51355 0.51501 Eigenvalues --- 0.57686 0.61988 0.72020 0.76424 0.95280 Eigenvalues --- 1.003331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.37539 0.41058 0.21402 Cosine: 0.999 > 0.500 Length: 0.986 GDIIS step was calculated using 3 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01066654 RMS(Int)= 0.00005946 Iteration 2 RMS(Cart)= 0.00009936 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90465 0.00002 0.00002 -0.00009 -0.00007 2.90458 R2 2.70277 0.00014 0.00004 0.00065 0.00069 2.70346 R3 2.64834 -0.00003 0.00013 -0.00021 -0.00008 2.64826 R4 2.06993 0.00003 -0.00004 -0.00011 -0.00015 2.06977 R5 2.91002 0.00001 -0.00004 0.00018 0.00014 2.91017 R6 2.66998 -0.00001 0.00006 -0.00012 -0.00007 2.66992 R7 2.08555 0.00001 -0.00007 0.00027 0.00021 2.08576 R8 2.88722 -0.00003 -0.00013 -0.00013 -0.00026 2.88696 R9 2.69691 -0.00002 0.00008 -0.00031 -0.00023 2.69668 R10 2.07403 0.00000 -0.00005 0.00022 0.00017 2.07420 R11 2.92325 0.00000 0.00008 0.00018 0.00025 2.92350 R12 2.68570 0.00000 -0.00013 -0.00027 -0.00040 2.68530 R13 2.07513 -0.00000 0.00006 0.00008 0.00014 2.07527 R14 2.88733 -0.00001 0.00006 -0.00009 -0.00003 2.88730 R15 2.72020 0.00002 -0.00014 -0.00033 -0.00047 2.71973 R16 2.07160 0.00000 0.00005 0.00006 0.00011 2.07171 R17 2.69322 -0.00000 -0.00001 0.00006 0.00005 2.69328 R18 2.07662 0.00001 0.00001 0.00001 0.00003 2.07664 R19 2.07172 0.00000 0.00003 -0.00000 0.00003 2.07175 R20 3.04527 0.00016 -0.00010 -0.00062 -0.00072 3.04454 R21 1.83786 0.00003 0.00002 -0.00001 0.00001 1.83787 R22 1.83024 0.00002 -0.00008 0.00031 0.00024 1.83048 R23 1.83280 0.00001 0.00007 0.00005 0.00012 1.83292 R24 1.83031 0.00001 0.00003 0.00002 0.00005 1.83036 R25 2.78978 0.00001 0.00023 -0.00011 0.00012 2.78990 R26 3.06670 -0.00006 -0.00011 0.00042 0.00031 3.06701 R27 3.03519 -0.00001 -0.00007 -0.00058 -0.00065 3.03455 R28 1.83651 0.00002 0.00011 0.00001 0.00012 1.83663 R29 1.83666 -0.00005 -0.00005 0.00019 0.00014 1.83679 A1 1.84407 -0.00007 -0.00000 -0.00043 -0.00043 1.84365 A2 1.97581 -0.00004 0.00013 -0.00028 -0.00015 1.97567 A3 1.92582 -0.00003 -0.00017 0.00041 0.00024 1.92606 A4 1.86441 0.00009 -0.00051 -0.00003 -0.00053 1.86387 A5 1.90102 0.00003 0.00049 0.00006 0.00054 1.90156 A6 1.94741 0.00003 0.00007 0.00022 0.00029 1.94770 A7 1.90310 0.00003 0.00001 0.00022 0.00023 1.90333 A8 1.95152 -0.00002 -0.00000 0.00011 0.00011 1.95163 A9 1.88018 -0.00002 -0.00007 -0.00007 -0.00014 1.88004 A10 1.88678 0.00000 0.00007 0.00011 0.00018 1.88695 A11 1.90244 -0.00000 -0.00006 -0.00007 -0.00014 1.90230 A12 1.93918 0.00000 0.00006 -0.00029 -0.00024 1.93894 A13 1.90382 -0.00000 -0.00010 -0.00014 -0.00024 1.90358 A14 1.91740 0.00003 -0.00023 0.00078 0.00055 1.91794 A15 1.90535 -0.00000 0.00002 0.00004 0.00006 1.90541 A16 1.91105 -0.00002 0.00020 -0.00060 -0.00040 1.91065 A17 1.88807 -0.00000 0.00007 0.00001 0.00008 1.88815 A18 1.93765 -0.00000 0.00004 -0.00010 -0.00006 1.93759 A19 1.95815 -0.00001 -0.00025 0.00021 -0.00004 1.95811 A20 1.89561 0.00002 -0.00008 0.00013 0.00005 1.89566 A21 1.83817 -0.00001 0.00007 -0.00055 -0.00048 1.83769 A22 1.97217 -0.00000 0.00033 0.00040 0.00072 1.97290 A23 1.85720 0.00000 -0.00003 -0.00024 -0.00027 1.85693 A24 1.93808 -0.00001 -0.00006 -0.00002 -0.00008 1.93800 A25 2.01826 0.00001 -0.00005 -0.00021 -0.00026 2.01801 A26 1.89666 -0.00001 0.00006 -0.00014 -0.00008 1.89658 A27 1.89268 -0.00000 -0.00002 -0.00005 -0.00007 1.89261 A28 1.98598 0.00001 0.00013 0.00047 0.00061 1.98658 A29 1.85043 -0.00000 -0.00013 -0.00007 -0.00019 1.85024 A30 1.80477 -0.00001 -0.00002 0.00000 -0.00001 1.80475 A31 1.86664 -0.00002 -0.00000 0.00007 0.00007 1.86670 A32 1.88026 -0.00000 0.00002 -0.00035 -0.00033 1.87994 A33 1.93960 0.00001 0.00000 0.00021 0.00021 1.93981 A34 1.95206 0.00001 0.00003 0.00011 0.00014 1.95220 A35 1.95235 -0.00000 -0.00008 0.00001 -0.00007 1.95228 A36 1.87249 0.00000 0.00003 -0.00005 -0.00002 1.87247 A37 2.17708 0.00043 0.00126 0.00167 0.00294 2.18001 A38 1.86500 -0.00002 -0.00014 0.00008 -0.00005 1.86494 A39 1.88636 -0.00001 0.00021 -0.00081 -0.00060 1.88575 A40 1.87757 -0.00001 -0.00000 -0.00004 -0.00005 1.87753 A41 2.01357 0.00004 0.00025 -0.00031 -0.00005 2.01351 A42 1.87858 0.00000 -0.00003 -0.00019 -0.00022 1.87836 A43 1.98298 -0.00010 0.00091 -0.00039 0.00051 1.98350 A44 1.82928 0.00001 -0.00045 0.00078 0.00033 1.82961 A45 1.78454 0.00015 -0.00031 -0.00044 -0.00075 1.78378 A46 1.98780 0.00003 0.00024 0.00012 0.00035 1.98816 A47 2.03581 0.00002 -0.00085 0.00143 0.00059 2.03640 A48 1.81869 -0.00011 0.00040 -0.00165 -0.00125 1.81744 A49 1.89316 -0.00003 -0.00023 0.00147 0.00124 1.89440 A50 1.92511 -0.00005 -0.00018 0.00089 0.00071 1.92582 D1 -2.98843 -0.00002 0.00102 0.00006 0.00108 -2.98735 D2 -0.90300 -0.00001 0.00111 0.00041 0.00152 -0.90148 D3 1.23249 -0.00002 0.00113 0.00007 0.00120 1.23369 D4 -0.95402 0.00003 0.00048 -0.00038 0.00010 -0.95393 D5 1.13141 0.00004 0.00057 -0.00004 0.00053 1.13194 D6 -3.01628 0.00002 0.00059 -0.00037 0.00021 -3.01607 D7 1.24251 0.00000 0.00054 0.00003 0.00056 1.24308 D8 -2.95524 0.00001 0.00063 0.00038 0.00100 -2.95424 D9 -0.81975 -0.00000 0.00064 0.00004 0.00068 -0.81907 D10 -2.97706 0.00011 0.00842 0.01107 0.01949 -2.95757 D11 1.19751 0.00015 0.00853 0.01163 0.02016 1.21767 D12 -0.90823 0.00005 0.00847 0.01135 0.01982 -0.88841 D13 1.01554 -0.00002 -0.00089 0.00104 0.00015 1.01569 D14 3.03793 -0.00007 -0.00114 0.00036 -0.00079 3.03714 D15 -1.16941 0.00004 -0.00083 0.00053 -0.00029 -1.16970 D16 0.92294 0.00001 0.00041 -0.00049 -0.00009 0.92286 D17 -1.17190 0.00002 0.00036 -0.00014 0.00022 -1.17168 D18 2.98272 0.00000 0.00045 -0.00054 -0.00009 2.98263 D19 -1.20222 0.00001 0.00036 -0.00082 -0.00046 -1.20268 D20 2.98613 0.00002 0.00031 -0.00047 -0.00016 2.98597 D21 0.85756 0.00000 0.00040 -0.00087 -0.00047 0.85709 D22 2.97117 0.00000 0.00029 -0.00049 -0.00020 2.97097 D23 0.87633 0.00001 0.00024 -0.00014 0.00010 0.87643 D24 -1.25224 -0.00000 0.00033 -0.00054 -0.00021 -1.25245 D25 0.69986 -0.00002 -0.00004 -0.00140 -0.00143 0.69842 D26 2.79488 0.00001 0.00002 -0.00099 -0.00097 2.79391 D27 -1.40153 0.00002 0.00002 -0.00119 -0.00116 -1.40269 D28 -0.96437 -0.00000 -0.00072 0.00069 -0.00002 -0.96439 D29 3.12609 -0.00001 -0.00090 -0.00006 -0.00096 3.12512 D30 1.04882 -0.00001 -0.00083 0.00019 -0.00064 1.04818 D31 1.13438 0.00002 -0.00094 0.00119 0.00026 1.13464 D32 -1.05835 0.00001 -0.00112 0.00044 -0.00069 -1.05903 D33 -3.13561 0.00001 -0.00105 0.00069 -0.00037 -3.13598 D34 -3.03498 0.00000 -0.00073 0.00072 -0.00001 -3.03499 D35 1.05548 -0.00001 -0.00091 -0.00003 -0.00095 1.05453 D36 -1.02179 -0.00001 -0.00084 0.00022 -0.00063 -1.02242 D37 -1.45594 0.00004 -0.00689 0.02934 0.02245 -1.43349 D38 2.73681 0.00004 -0.00675 0.02941 0.02265 2.75946 D39 0.65327 0.00005 -0.00699 0.02984 0.02285 0.67611 D40 -1.29929 -0.00002 0.00013 -0.00021 -0.00008 -1.29937 D41 0.95877 -0.00000 0.00033 0.00014 0.00048 0.95925 D42 2.90928 -0.00002 0.00034 0.00005 0.00039 2.90967 D43 0.85096 0.00001 0.00008 0.00043 0.00051 0.85147 D44 3.10903 0.00002 0.00028 0.00078 0.00106 3.11010 D45 -1.22364 0.00001 0.00029 0.00069 0.00097 -1.22267 D46 2.98230 -0.00000 0.00019 0.00048 0.00067 2.98297 D47 -1.04282 0.00001 0.00039 0.00084 0.00123 -1.04159 D48 0.90769 -0.00000 0.00040 0.00074 0.00114 0.90882 D49 -2.89069 0.00002 -0.00628 -0.00616 -0.01244 -2.90313 D50 1.20799 0.00001 -0.00613 -0.00681 -0.01294 1.19505 D51 -0.87733 0.00001 -0.00627 -0.00676 -0.01303 -0.89036 D52 -2.81104 -0.00000 0.00202 0.00037 0.00240 -2.80864 D53 -0.70987 -0.00000 0.00207 0.00035 0.00242 -0.70746 D54 1.33669 0.00001 0.00212 0.00019 0.00231 1.33900 D55 1.25834 -0.00001 0.00185 0.00033 0.00218 1.26052 D56 -2.92368 -0.00001 0.00190 0.00030 0.00220 -2.92148 D57 -0.87712 -0.00000 0.00195 0.00014 0.00209 -0.87503 D58 -0.71329 0.00000 0.00188 0.00013 0.00201 -0.71128 D59 1.38787 -0.00000 0.00193 0.00010 0.00203 1.38990 D60 -2.84875 0.00001 0.00198 -0.00006 0.00192 -2.84683 D61 -0.98291 -0.00001 0.00044 -0.00088 -0.00045 -0.98335 D62 1.29294 0.00000 0.00054 -0.00091 -0.00037 1.29257 D63 -2.99136 -0.00000 0.00044 -0.00076 -0.00032 -2.99168 D64 -3.03894 -0.00000 -0.00401 -0.00576 -0.00978 -3.04872 D65 1.18959 0.00001 -0.00405 -0.00544 -0.00950 1.18010 D66 -0.91148 0.00000 -0.00406 -0.00546 -0.00951 -0.92100 D67 2.68367 -0.00013 -0.01843 0.00656 -0.01187 2.67180 D68 0.50291 -0.00012 -0.01898 0.00610 -0.01288 0.49003 D69 -1.39055 -0.00006 -0.01916 0.00779 -0.01136 -1.40192 D70 1.93760 -0.00009 0.01296 -0.01649 -0.00353 1.93407 D71 -0.24012 -0.00000 0.01199 -0.01663 -0.00464 -0.24476 D72 -2.47718 0.00004 0.01261 -0.01729 -0.00468 -2.48185 D73 -2.77969 -0.00000 0.01022 -0.01668 -0.00646 -2.78615 D74 -0.60538 -0.00000 0.01063 -0.01664 -0.00601 -0.61139 D75 1.60195 -0.00003 0.01068 -0.01684 -0.00616 1.59579 Item Value Threshold Converged? Maximum Force 0.000426 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.040867 0.010000 NO RMS Displacement 0.010672 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537040 0.000000 3 C 2.505888 1.539994 0.000000 4 C 2.849412 2.498521 1.527715 0.000000 5 C 2.400697 2.938151 2.551984 1.547051 0.000000 6 C 3.105311 3.816330 3.257156 2.602350 1.527894 7 O 1.430608 2.365214 3.723172 4.094354 3.608442 8 O 2.443977 1.412860 2.391807 2.938495 3.559859 9 O 2.963640 2.429668 1.427022 2.413245 2.988314 10 O 4.170969 3.744817 2.395613 1.421002 2.476548 11 O 1.401399 2.454248 2.885483 2.426917 1.439218 12 O 3.854300 4.896584 4.578393 3.771472 2.373964 13 P 2.698162 3.928963 5.183353 5.385819 4.530388 14 O 3.894450 4.847344 6.257576 6.647775 5.938301 15 O 2.946941 4.358257 5.319905 5.528914 4.467137 16 O 3.299878 4.595125 5.654139 5.418608 4.362347 17 H 1.095276 2.175611 2.840958 3.338547 2.748770 18 H 2.147868 1.103736 2.167079 3.449040 3.890524 19 H 3.454074 2.164845 1.097617 2.141308 3.483502 20 H 3.146324 2.661911 2.103537 1.098185 2.135044 21 H 3.266881 3.843921 3.471467 2.160580 1.096303 22 H 3.968980 4.366087 3.430707 2.688728 2.136285 23 H 2.812833 3.538481 3.128291 3.009371 2.178247 24 H 2.450200 1.933599 3.208596 3.643701 3.935317 25 H 3.547704 2.765373 1.957312 3.222699 3.929976 26 H 4.711732 4.426910 3.224809 1.947396 2.700898 27 H 4.491770 5.539591 5.172230 4.510836 3.218327 28 H 3.613986 4.880926 5.895740 6.283191 5.313577 29 H 4.242511 5.535663 6.623320 6.374460 5.273075 6 7 8 9 10 6 C 0.000000 7 O 4.379871 0.000000 8 O 4.781583 2.714285 0.000000 9 O 2.974487 4.283007 3.638588 0.000000 10 O 2.978781 5.481767 4.197535 2.808158 0.000000 11 O 2.486399 2.273533 2.962750 3.481542 3.702220 12 O 1.425220 4.856711 5.748020 4.362813 4.153874 13 P 5.032812 1.611103 4.290307 5.538536 6.728483 14 O 6.458701 2.585200 5.046664 6.623446 8.021462 15 O 4.450323 2.562849 5.143547 5.264034 6.703200 16 O 5.017917 2.503603 4.708338 6.183057 6.717187 17 H 2.876541 2.064949 3.374997 2.738583 4.463282 18 H 4.514890 2.673180 2.082508 2.604696 4.547805 19 H 4.245052 4.505360 2.555321 2.089162 2.629541 20 H 3.494740 4.115844 2.527934 3.322739 2.084645 21 H 2.111955 4.261116 4.182566 4.017132 2.804602 22 H 1.098911 5.323299 5.303009 3.012604 2.498461 23 H 1.096323 4.088238 4.732001 2.492013 3.504326 24 H 5.160243 2.185078 0.972560 4.339063 4.988531 25 H 3.909403 4.718398 3.930843 0.968650 3.530647 26 H 3.290286 5.949057 4.694641 3.737621 0.969939 27 H 1.950698 5.490690 6.516657 4.707515 4.750168 28 H 5.197860 3.129012 5.713365 5.717963 7.439869 29 H 5.849589 3.349464 5.605187 7.122030 7.655476 11 12 13 14 15 11 O 0.000000 12 O 2.978351 0.000000 13 P 3.150045 5.091601 0.000000 14 O 4.540451 6.545676 1.476350 0.000000 15 O 3.377622 4.361886 1.622994 2.599278 0.000000 16 O 3.036476 4.770151 1.605813 2.624304 2.546637 17 H 2.072047 3.617040 2.902926 4.067055 2.554496 18 H 3.366346 5.618062 4.140277 4.813691 4.483613 19 H 3.849767 5.586788 6.051155 7.011567 6.318063 20 H 2.624897 4.468630 5.456640 6.640671 5.898696 21 H 2.001199 2.415871 5.015055 6.442512 5.044720 22 H 3.389706 2.098763 6.094630 7.505860 5.515353 23 H 2.706732 2.096810 4.726270 6.061380 3.957837 24 H 3.002103 5.949038 3.647963 4.264226 4.738239 25 H 4.290541 5.279065 6.009640 6.943854 5.756650 26 H 3.982001 4.214635 7.112133 8.447697 7.139342 27 H 3.806497 0.968583 5.607321 7.012041 4.628947 28 H 4.253572 5.157871 2.140531 2.580852 0.971902 29 H 3.987232 5.447063 2.146747 2.719518 2.975686 16 17 18 19 20 16 O 0.000000 17 H 3.734584 0.000000 18 H 5.126603 2.401146 0.000000 19 H 6.535815 3.855372 2.567655 0.000000 20 H 5.335176 3.909055 3.700226 2.392247 0.000000 21 H 4.488276 3.714312 4.865336 4.269066 2.387699 22 H 6.078361 3.753907 5.043506 4.247323 3.664941 23 H 5.047874 2.234174 3.997679 4.160359 3.969438 24 H 4.066397 3.439559 2.445964 3.502779 3.200145 25 H 6.827045 3.271989 2.572758 2.218867 4.014851 26 H 6.883925 5.090779 5.328471 3.440290 2.270959 27 H 5.408072 4.044394 6.141720 6.181617 5.307801 28 H 3.308027 3.088944 4.797411 6.853464 6.688326 29 H 0.971989 4.600008 6.010723 7.501516 6.270152 21 22 23 24 25 21 H 0.000000 22 H 2.548503 0.000000 23 H 3.028510 1.767891 0.000000 24 H 4.481894 5.829765 5.087750 0.000000 25 H 4.961577 3.905572 3.314424 4.648825 0.000000 26 H 2.631156 2.780612 4.040993 5.419800 4.493617 27 H 3.352564 2.387784 2.296376 6.729428 5.558879 28 H 5.960379 6.222801 4.563640 5.286383 6.082948 29 H 5.322070 6.918600 5.876852 4.899402 7.753529 26 27 28 29 26 H 0.000000 27 H 4.866056 0.000000 28 H 7.943755 5.309202 0.000000 29 H 7.785522 6.018071 3.580075 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 6 0 0.181203 -0.466237 0.274226 2 6 0 -0.684500 -1.735186 0.327302 3 6 0 -2.165889 -1.328901 0.436849 4 6 0 -2.498826 -0.348337 -0.686343 5 6 0 -1.558338 0.880015 -0.687516 6 6 0 -1.814174 1.909119 0.412463 7 8 0 1.503764 -0.914544 -0.036406 8 8 0 -0.530336 -2.525033 -0.833968 9 8 0 -2.406684 -0.706793 1.698352 10 8 0 -3.872305 0.002960 -0.589432 11 8 0 -0.196687 0.417543 -0.745603 12 8 0 -1.194338 3.123614 -0.002333 13 15 0 2.827448 0.001358 0.031689 14 8 0 4.064275 -0.763478 0.286431 15 8 0 2.501035 1.119753 1.161627 16 8 0 2.752291 0.810053 -1.353590 17 1 0 0.193467 0.027750 1.251700 18 1 0 -0.398819 -2.299117 1.232068 19 1 0 -2.794300 -2.219990 0.311058 20 1 0 -2.296335 -0.894637 -1.617237 21 1 0 -1.686193 1.413708 -1.636571 22 1 0 -2.902160 2.020855 0.519274 23 1 0 -1.426155 1.561578 1.377129 24 1 0 0.413971 -2.504309 -1.065759 25 1 0 -2.532244 -1.404856 2.358069 26 1 0 -4.121482 0.441881 -1.417708 27 1 0 -1.277124 3.758262 0.724661 28 1 0 3.061291 0.948307 1.937071 29 1 0 3.629383 1.154754 -1.591610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783410 0.3203225 0.2672939 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.6869124523 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) = -1254.84195171 A.U. after 10 cycles Convg = 0.7154D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000203565 RMS 0.000041737 Step number 45 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 6.46D-02 DXMaxT set to 1.81D-01 Eigenvalues --- 0.00079 0.00084 0.00170 0.00257 0.00356 Eigenvalues --- 0.00384 0.00501 0.00591 0.00829 0.01019 Eigenvalues --- 0.01304 0.02190 0.03122 0.03397 0.04359 Eigenvalues --- 0.04676 0.04966 0.05370 0.05498 0.05702 Eigenvalues --- 0.05964 0.06013 0.06278 0.06518 0.06868 Eigenvalues --- 0.07107 0.07333 0.07546 0.09579 0.10142 Eigenvalues --- 0.11069 0.11086 0.12040 0.13709 0.14414 Eigenvalues --- 0.14952 0.15262 0.15648 0.15865 0.16038 Eigenvalues --- 0.16138 0.16384 0.16625 0.18234 0.18743 Eigenvalues --- 0.19155 0.19894 0.21929 0.22252 0.22931 Eigenvalues --- 0.24461 0.26150 0.26345 0.27145 0.27514 Eigenvalues --- 0.28341 0.29293 0.34208 0.34293 0.34430 Eigenvalues --- 0.34441 0.34472 0.34707 0.35384 0.37213 Eigenvalues --- 0.39873 0.41384 0.41571 0.41706 0.43855 Eigenvalues --- 0.48506 0.51098 0.51267 0.51362 0.51524 Eigenvalues --- 0.58406 0.61535 0.72144 0.76586 0.94730 Eigenvalues --- 1.002401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.287 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.89010 -0.82569 -1.87374 -1.15742 2.63672 DIIS coeff's: -0.56869 -0.62658 -0.08934 1.05790 -0.91334 DIIS coeff's: 0.47007 Cosine: 0.569 > 0.500 Length: 3.063 GDIIS step was calculated using 11 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00610266 RMS(Int)= 0.00007267 Iteration 2 RMS(Cart)= 0.00007756 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90458 0.00007 0.00023 0.00010 0.00033 2.90491 R2 2.70346 -0.00019 -0.00055 -0.00004 -0.00058 2.70287 R3 2.64826 -0.00004 -0.00011 0.00004 -0.00007 2.64819 R4 2.06977 0.00004 -0.00005 0.00011 0.00006 2.06983 R5 2.91017 0.00001 -0.00005 0.00003 -0.00002 2.91014 R6 2.66992 -0.00005 -0.00013 -0.00011 -0.00024 2.66968 R7 2.08576 0.00001 0.00025 0.00002 0.00027 2.08603 R8 2.88696 0.00002 -0.00002 0.00004 0.00002 2.88698 R9 2.69668 -0.00003 -0.00042 0.00004 -0.00037 2.69631 R10 2.07420 0.00000 0.00017 0.00000 0.00018 2.07438 R11 2.92350 -0.00004 -0.00022 -0.00006 -0.00028 2.92322 R12 2.68530 0.00005 0.00022 -0.00003 0.00019 2.68550 R13 2.07527 -0.00002 -0.00008 0.00003 -0.00005 2.07522 R14 2.88730 0.00002 0.00001 -0.00003 -0.00002 2.88728 R15 2.71973 0.00013 0.00039 0.00007 0.00046 2.72019 R16 2.07171 -0.00002 -0.00007 0.00002 -0.00004 2.07167 R17 2.69328 -0.00001 -0.00002 0.00002 0.00000 2.69328 R18 2.07664 0.00000 0.00003 -0.00002 0.00001 2.07665 R19 2.07175 -0.00000 -0.00004 -0.00001 -0.00005 2.07170 R20 3.04454 0.00016 0.00052 -0.00017 0.00036 3.04490 R21 1.83787 0.00003 -0.00004 0.00002 -0.00002 1.83786 R22 1.83048 0.00002 0.00024 0.00004 0.00028 1.83076 R23 1.83292 -0.00000 -0.00007 0.00001 -0.00006 1.83286 R24 1.83036 0.00002 -0.00001 -0.00002 -0.00003 1.83033 R25 2.78990 -0.00011 -0.00017 0.00004 -0.00013 2.78977 R26 3.06701 -0.00013 -0.00111 0.00019 -0.00092 3.06610 R27 3.03455 0.00020 0.00126 -0.00009 0.00117 3.03572 R28 1.83663 -0.00006 -0.00025 0.00008 -0.00017 1.83646 R29 1.83679 -0.00013 -0.00012 -0.00012 -0.00023 1.83656 A1 1.84365 0.00005 0.00006 0.00019 0.00024 1.84389 A2 1.97567 -0.00001 -0.00004 0.00021 0.00018 1.97584 A3 1.92606 -0.00004 -0.00014 -0.00022 -0.00036 1.92570 A4 1.86387 -0.00001 -0.00019 -0.00010 -0.00029 1.86358 A5 1.90156 -0.00000 0.00030 -0.00011 0.00019 1.90175 A6 1.94770 0.00001 0.00003 0.00003 0.00006 1.94776 A7 1.90333 0.00001 0.00020 0.00022 0.00042 1.90375 A8 1.95163 0.00000 0.00025 -0.00012 0.00013 1.95176 A9 1.88004 -0.00001 -0.00050 0.00006 -0.00045 1.87959 A10 1.88695 -0.00000 -0.00002 -0.00000 -0.00003 1.88693 A11 1.90230 0.00001 0.00019 0.00011 0.00029 1.90259 A12 1.93894 -0.00001 -0.00009 -0.00025 -0.00034 1.93861 A13 1.90358 0.00001 -0.00021 0.00006 -0.00015 1.90343 A14 1.91794 0.00002 0.00080 0.00001 0.00080 1.91875 A15 1.90541 -0.00000 0.00014 -0.00007 0.00006 1.90547 A16 1.91065 -0.00002 -0.00073 0.00020 -0.00053 1.91012 A17 1.88815 0.00000 -0.00005 -0.00001 -0.00006 1.88809 A18 1.93759 -0.00001 0.00004 -0.00018 -0.00014 1.93745 A19 1.95811 -0.00000 0.00051 -0.00012 0.00039 1.95850 A20 1.89566 0.00003 0.00034 0.00003 0.00037 1.89603 A21 1.83769 -0.00001 -0.00045 0.00025 -0.00020 1.83749 A22 1.97290 -0.00004 -0.00048 -0.00013 -0.00061 1.97229 A23 1.85693 0.00002 0.00009 0.00006 0.00015 1.85708 A24 1.93800 -0.00000 -0.00002 -0.00006 -0.00009 1.93792 A25 2.01801 0.00004 0.00046 -0.00005 0.00041 2.01841 A26 1.89658 0.00000 0.00026 -0.00003 0.00023 1.89681 A27 1.89261 -0.00001 -0.00018 0.00001 -0.00017 1.89244 A28 1.98658 -0.00003 -0.00037 -0.00002 -0.00039 1.98619 A29 1.85024 -0.00001 -0.00004 0.00005 0.00002 1.85025 A30 1.80475 0.00000 -0.00023 0.00006 -0.00017 1.80459 A31 1.86670 -0.00000 -0.00003 0.00000 -0.00003 1.86667 A32 1.87994 0.00002 0.00021 -0.00004 0.00017 1.88011 A33 1.93981 -0.00001 -0.00010 0.00001 -0.00009 1.93972 A34 1.95220 -0.00001 -0.00014 0.00004 -0.00010 1.95210 A35 1.95228 -0.00000 0.00007 -0.00003 0.00005 1.95233 A36 1.87247 -0.00000 -0.00001 0.00001 0.00001 1.87247 A37 2.18001 -0.00007 0.00047 -0.00022 0.00025 2.18026 A38 1.86494 0.00000 0.00020 -0.00015 0.00005 1.86499 A39 1.88575 0.00000 -0.00073 0.00022 -0.00051 1.88524 A40 1.87753 -0.00000 0.00001 -0.00007 -0.00005 1.87747 A41 2.01351 0.00001 -0.00025 0.00027 0.00003 2.01354 A42 1.87836 0.00003 0.00019 0.00003 0.00022 1.87858 A43 1.98350 -0.00006 0.00051 -0.00062 -0.00013 1.98337 A44 1.82961 0.00007 -0.00198 0.00025 -0.00173 1.82788 A45 1.78378 -0.00000 0.00221 -0.00002 0.00217 1.78595 A46 1.98816 -0.00004 0.00129 0.00015 0.00142 1.98958 A47 2.03640 0.00007 -0.00211 0.00060 -0.00151 2.03489 A48 1.81744 -0.00003 0.00017 -0.00039 -0.00024 1.81720 A49 1.89440 -0.00011 0.00040 -0.00026 0.00014 1.89454 A50 1.92582 -0.00001 -0.00070 -0.00049 -0.00120 1.92462 D1 -2.98735 0.00001 -0.00030 0.00089 0.00060 -2.98675 D2 -0.90148 0.00001 -0.00004 0.00096 0.00092 -0.90056 D3 1.23369 -0.00001 -0.00034 0.00061 0.00027 1.23396 D4 -0.95393 0.00002 -0.00051 0.00100 0.00048 -0.95344 D5 1.13194 0.00003 -0.00026 0.00106 0.00080 1.13275 D6 -3.01607 0.00000 -0.00056 0.00072 0.00016 -3.01591 D7 1.24308 0.00000 -0.00061 0.00103 0.00042 1.24349 D8 -2.95424 0.00001 -0.00036 0.00109 0.00074 -2.95350 D9 -0.81907 -0.00001 -0.00065 0.00075 0.00009 -0.81898 D10 -2.95757 0.00005 0.00522 0.00283 0.00805 -2.94952 D11 1.21767 0.00004 0.00533 0.00254 0.00787 1.22554 D12 -0.88841 0.00003 0.00523 0.00263 0.00786 -0.88055 D13 1.01569 -0.00004 0.00006 -0.00090 -0.00084 1.01485 D14 3.03714 0.00001 -0.00001 -0.00062 -0.00063 3.03651 D15 -1.16970 0.00000 0.00026 -0.00080 -0.00055 -1.17025 D16 0.92286 0.00000 -0.00019 -0.00034 -0.00052 0.92234 D17 -1.17168 0.00001 0.00035 -0.00062 -0.00027 -1.17195 D18 2.98263 0.00000 -0.00029 -0.00035 -0.00064 2.98199 D19 -1.20268 -0.00001 -0.00059 -0.00032 -0.00091 -1.20359 D20 2.98597 -0.00000 -0.00005 -0.00061 -0.00066 2.98531 D21 0.85709 -0.00000 -0.00069 -0.00034 -0.00103 0.85606 D22 2.97097 -0.00000 -0.00057 -0.00008 -0.00066 2.97031 D23 0.87643 0.00000 -0.00003 -0.00037 -0.00040 0.87603 D24 -1.25245 0.00000 -0.00068 -0.00010 -0.00078 -1.25322 D25 0.69842 0.00000 0.00189 0.00038 0.00226 0.70068 D26 2.79391 0.00002 0.00226 0.00058 0.00284 2.79675 D27 -1.40269 0.00003 0.00242 0.00056 0.00298 -1.39972 D28 -0.96439 -0.00002 0.00065 -0.00029 0.00036 -0.96403 D29 3.12512 0.00001 0.00065 -0.00006 0.00060 3.12572 D30 1.04818 -0.00000 0.00075 -0.00013 0.00062 1.04880 D31 1.13464 -0.00000 0.00105 -0.00012 0.00093 1.13557 D32 -1.05903 0.00002 0.00106 0.00011 0.00117 -1.05787 D33 -3.13598 0.00001 0.00115 0.00003 0.00119 -3.13479 D34 -3.03499 -0.00002 0.00063 -0.00023 0.00041 -3.03458 D35 1.05453 0.00001 0.00064 0.00000 0.00064 1.05517 D36 -1.02242 -0.00000 0.00074 -0.00007 0.00066 -1.02176 D37 -1.43349 0.00003 0.02140 0.00341 0.02481 -1.40868 D38 2.75946 0.00002 0.02163 0.00320 0.02483 2.78429 D39 0.67611 0.00003 0.02213 0.00320 0.02533 0.70144 D40 -1.29937 0.00000 -0.00071 0.00046 -0.00025 -1.29962 D41 0.95925 -0.00001 -0.00060 0.00036 -0.00025 0.95900 D42 2.90967 -0.00001 -0.00083 0.00042 -0.00041 2.90926 D43 0.85147 0.00002 -0.00023 0.00031 0.00008 0.85155 D44 3.11010 0.00001 -0.00012 0.00020 0.00008 3.11018 D45 -1.22267 0.00001 -0.00035 0.00026 -0.00008 -1.22275 D46 2.98297 0.00000 -0.00049 0.00019 -0.00030 2.98267 D47 -1.04159 -0.00001 -0.00038 0.00008 -0.00030 -1.04189 D48 0.90882 -0.00001 -0.00061 0.00015 -0.00046 0.90836 D49 -2.90313 0.00005 0.00826 0.00037 0.00863 -2.89450 D50 1.19505 0.00005 0.00768 0.00060 0.00828 1.20332 D51 -0.89036 0.00006 0.00790 0.00066 0.00856 -0.88180 D52 -2.80864 -0.00001 -0.00070 -0.00066 -0.00136 -2.81000 D53 -0.70746 -0.00000 -0.00077 -0.00063 -0.00140 -0.70886 D54 1.33900 0.00000 -0.00071 -0.00063 -0.00134 1.33766 D55 1.26052 -0.00002 -0.00115 -0.00055 -0.00169 1.25882 D56 -2.92148 -0.00001 -0.00122 -0.00052 -0.00174 -2.92322 D57 -0.87503 -0.00001 -0.00116 -0.00052 -0.00168 -0.87670 D58 -0.71128 -0.00000 -0.00067 -0.00064 -0.00131 -0.71259 D59 1.38990 0.00000 -0.00075 -0.00061 -0.00135 1.38855 D60 -2.84683 0.00001 -0.00068 -0.00061 -0.00129 -2.84812 D61 -0.98335 0.00001 0.00045 0.00016 0.00061 -0.98275 D62 1.29257 0.00004 0.00100 0.00004 0.00104 1.29361 D63 -2.99168 0.00002 0.00065 0.00013 0.00078 -2.99090 D64 -3.04872 0.00003 0.00658 0.00129 0.00787 -3.04085 D65 1.18010 0.00001 0.00642 0.00131 0.00774 1.18783 D66 -0.92100 0.00002 0.00648 0.00128 0.00776 -0.91323 D67 2.67180 -0.00005 -0.00218 0.00138 -0.00079 2.67102 D68 0.49003 -0.00001 -0.00267 0.00140 -0.00125 0.48878 D69 -1.40192 -0.00000 -0.00293 0.00175 -0.00120 -1.40312 D70 1.93407 -0.00003 0.02416 -0.00144 0.02271 1.95678 D71 -0.24476 0.00002 0.02418 -0.00094 0.02323 -0.22153 D72 -2.48185 -0.00002 0.02590 -0.00151 0.02440 -2.45746 D73 -2.78615 0.00003 0.02809 -0.00095 0.02712 -2.75903 D74 -0.61139 -0.00001 0.02905 -0.00138 0.02768 -0.58372 D75 1.59579 -0.00004 0.02939 -0.00109 0.02832 1.62411 Item Value Threshold Converged? Maximum Force 0.000204 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.025357 0.010000 NO RMS Displacement 0.006083 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537215 0.000000 3 C 2.506392 1.539981 0.000000 4 C 2.849501 2.498384 1.527725 0.000000 5 C 2.400897 2.938136 2.552205 1.546903 0.000000 6 C 3.105704 3.816668 3.257970 2.602549 1.527885 7 O 1.430298 2.365330 3.723327 4.093982 3.608172 8 O 2.444126 1.412733 2.391672 2.938796 3.560294 9 O 2.965056 2.430183 1.426825 2.412647 2.988542 10 O 4.171160 3.745026 2.396020 1.421103 2.476007 11 O 1.401364 2.454509 2.886042 2.427190 1.439463 12 O 3.853397 4.896035 4.578817 3.771729 2.373931 13 P 2.698236 3.928583 5.183754 5.388378 4.534068 14 O 3.894113 4.845273 6.256299 6.648461 5.940861 15 O 2.944205 4.352791 5.315770 5.529547 4.471568 16 O 3.303578 4.602072 5.661696 5.428267 4.370018 17 H 1.095309 2.175529 2.841469 3.338748 2.749242 18 H 2.147790 1.103880 2.167390 3.449160 3.890565 19 H 3.454564 2.164950 1.097712 2.141343 3.483642 20 H 3.146486 2.661873 2.103376 1.098157 2.135009 21 H 3.266870 3.843690 3.471462 2.160308 1.096280 22 H 3.970105 4.367474 3.432741 2.689766 2.136408 23 H 2.813636 3.538727 3.128516 3.008935 2.178152 24 H 2.451169 1.933517 3.208905 3.645267 3.937524 25 H 3.534245 2.753823 1.956901 3.225840 3.927821 26 H 4.713197 4.426242 3.224209 1.947426 2.703987 27 H 4.487200 5.536563 5.171931 4.511701 3.218056 28 H 3.623788 4.888814 5.905170 6.294361 5.326314 29 H 4.246657 5.538511 6.630325 6.386054 5.287464 6 7 8 9 10 6 C 0.000000 7 O 4.379824 0.000000 8 O 4.782155 2.714184 0.000000 9 O 2.975597 4.284320 3.638660 0.000000 10 O 2.978500 5.481516 4.198152 2.807295 0.000000 11 O 2.486278 2.273006 2.963532 3.482449 3.702268 12 O 1.425221 4.855119 5.747821 4.363744 4.154156 13 P 5.034717 1.611292 4.291888 5.538393 6.730821 14 O 6.460967 2.585195 5.045055 6.622820 8.022165 15 O 4.453302 2.560907 5.140821 5.258616 6.703592 16 O 5.019904 2.506420 4.720068 6.187493 6.726163 17 H 2.877356 2.064845 3.374885 2.740357 4.463589 18 H 4.515283 2.673231 2.082273 2.605617 4.548401 19 H 4.245970 4.505478 2.554878 2.088964 2.630282 20 H 3.494879 4.115518 2.528455 3.322129 2.084652 21 H 2.111942 4.260533 4.182784 4.017160 2.803844 22 H 1.098914 5.323852 5.304482 3.014706 2.498913 23 H 1.096296 4.088987 4.732402 2.492726 3.503281 24 H 5.162213 2.185536 0.972551 4.339611 4.990208 25 H 3.908500 4.702651 3.922530 0.968798 3.542024 26 H 3.295889 5.949406 4.692665 3.738116 0.969907 27 H 1.950836 5.484614 6.514347 4.707654 4.752966 28 H 5.210436 3.136913 5.720878 5.728073 7.451132 29 H 5.863613 3.347079 5.607825 7.129631 7.668425 11 12 13 14 15 11 O 0.000000 12 O 2.977126 0.000000 13 P 3.153965 5.092991 0.000000 14 O 4.543011 6.547981 1.476282 0.000000 15 O 3.382380 4.368013 1.622509 2.600006 0.000000 16 O 3.044153 4.768472 1.606432 2.623566 2.546501 17 H 2.072086 3.616536 2.900354 4.065813 2.547539 18 H 3.366420 5.617378 4.137035 4.809090 4.473433 19 H 3.850261 5.587399 6.051434 7.009564 6.313276 20 H 2.625415 4.468760 5.460539 6.641911 5.900926 21 H 2.001263 2.416346 5.020341 6.446331 5.052735 22 H 3.389958 2.098697 6.096708 7.508144 5.517585 23 H 2.706996 2.096823 4.727023 6.063238 3.957590 24 H 3.004685 5.950306 3.650685 4.262910 4.737130 25 H 4.282113 5.276167 5.989876 6.921861 5.729912 26 H 3.984194 4.221618 7.117412 8.450577 7.145399 27 H 3.802690 0.968567 5.601851 7.007957 4.626979 28 H 4.265468 5.169392 2.140132 2.579607 0.971815 29 H 3.998647 5.462360 2.146403 2.710367 2.988396 16 17 18 19 20 16 O 0.000000 17 H 3.733000 0.000000 18 H 5.130329 2.400608 0.000000 19 H 6.544627 3.855971 2.568375 0.000000 20 H 5.348190 3.909291 3.700454 2.391802 0.000000 21 H 4.497990 3.714729 4.865206 4.268852 2.387357 22 H 6.081326 3.755460 5.045189 4.249583 3.665639 23 H 5.047862 2.235468 3.997917 4.160711 3.969195 24 H 4.079957 3.439905 2.444580 3.502367 3.202160 25 H 6.815598 3.256277 2.556918 2.225040 4.016950 26 H 6.896274 5.093579 5.328192 3.437715 2.268137 27 H 5.398657 4.039387 6.137932 6.182124 5.308431 28 H 3.301403 3.098337 4.802260 6.862214 6.699476 29 H 0.971865 4.603348 6.009513 7.507518 6.281791 21 22 23 24 25 21 H 0.000000 22 H 2.548055 0.000000 23 H 3.028558 1.767876 0.000000 24 H 4.484222 5.832415 5.089376 0.000000 25 H 4.961064 3.911952 3.308968 4.637403 0.000000 26 H 2.634234 2.787281 4.045183 5.419714 4.504833 27 H 3.354018 2.390689 2.294055 6.727691 5.554959 28 H 5.973731 6.235303 4.575952 5.293455 6.071066 29 H 5.339698 6.933030 5.888396 4.901075 7.743039 26 27 28 29 26 H 0.000000 27 H 4.876838 0.000000 28 H 7.958935 5.312906 0.000000 29 H 7.802709 6.027087 3.579701 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 6 0 0.181174 -0.465037 0.270524 2 6 0 -0.683972 -1.734503 0.325376 3 6 0 -2.165493 -1.329475 0.437567 4 6 0 -2.500905 -0.348763 -0.684774 5 6 0 -1.561372 0.880129 -0.687793 6 6 0 -1.815493 1.909542 0.412281 7 8 0 1.503025 -0.912311 -0.043176 8 8 0 -0.531392 -2.524714 -0.835701 9 8 0 -2.405673 -0.707689 1.699124 10 8 0 -3.874342 0.002453 -0.585523 11 8 0 -0.199165 0.418838 -0.748263 12 8 0 -1.195456 3.123628 -0.003418 13 15 0 2.828079 0.001375 0.032130 14 8 0 4.063539 -0.767056 0.282255 15 8 0 2.499797 1.111262 1.169196 16 8 0 2.758161 0.821317 -1.347518 17 1 0 0.195111 0.028609 1.248186 18 1 0 -0.395789 -2.298066 1.229754 19 1 0 -2.793500 -2.221049 0.312365 20 1 0 -2.300038 -0.894975 -1.616039 21 1 0 -1.691300 1.413376 -1.636791 22 1 0 -2.903281 2.022022 0.520346 23 1 0 -1.426584 1.561891 1.376518 24 1 0 0.412845 -2.505444 -1.067870 25 1 0 -2.507221 -1.406036 2.362878 26 1 0 -4.126904 0.434369 -1.416415 27 1 0 -1.270678 3.756282 0.726111 28 1 0 3.073132 0.946760 1.936431 29 1 0 3.641436 1.144442 -1.592338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783199 0.3201112 0.2671508 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.4834499364 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) = -1254.84195030 A.U. after 10 cycles Convg = 0.5446D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000336324 RMS 0.000049368 Step number 46 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.38D-01 RLast= 8.06D-02 DXMaxT set to 9.07D-02 Eigenvalues --- 0.00068 0.00117 0.00171 0.00253 0.00297 Eigenvalues --- 0.00374 0.00501 0.00593 0.00745 0.01007 Eigenvalues --- 0.01250 0.02197 0.03115 0.03386 0.04340 Eigenvalues --- 0.04677 0.04967 0.05362 0.05500 0.05670 Eigenvalues --- 0.05960 0.06012 0.06273 0.06513 0.06871 Eigenvalues --- 0.07111 0.07331 0.07545 0.09581 0.09983 Eigenvalues --- 0.11073 0.11087 0.12079 0.13691 0.14394 Eigenvalues --- 0.15038 0.15217 0.15641 0.15896 0.16037 Eigenvalues --- 0.16152 0.16389 0.16663 0.18230 0.18737 Eigenvalues --- 0.19272 0.19839 0.21169 0.22286 0.22740 Eigenvalues --- 0.23941 0.25733 0.26221 0.26926 0.27445 Eigenvalues --- 0.28235 0.29334 0.34214 0.34287 0.34427 Eigenvalues --- 0.34436 0.34472 0.34707 0.35376 0.37209 Eigenvalues --- 0.39518 0.41393 0.41567 0.41695 0.43607 Eigenvalues --- 0.48549 0.51091 0.51244 0.51371 0.51435 Eigenvalues --- 0.56879 0.61482 0.71446 0.76575 0.93900 Eigenvalues --- 1.000201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.17832 0.40499 -0.32837 -0.59764 0.19472 DIIS coeff's: -0.64483 1.00854 -0.17796 -0.16722 0.12945 Cosine: 0.879 > 0.500 Length: 1.567 GDIIS step was calculated using 10 of the last 27 vectors. Maximum step size ( 0.091) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.00980532 RMS(Int)= 0.00012489 Iteration 2 RMS(Cart)= 0.00012415 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90491 0.00001 0.00020 -0.00005 0.00015 2.90507 R2 2.70287 -0.00006 -0.00008 -0.00002 -0.00011 2.70277 R3 2.64819 -0.00002 -0.00015 -0.00004 -0.00019 2.64800 R4 2.06983 0.00002 0.00011 0.00003 0.00014 2.06997 R5 2.91014 0.00000 -0.00007 -0.00007 -0.00014 2.91000 R6 2.66968 0.00001 -0.00003 0.00004 0.00000 2.66968 R7 2.08603 0.00000 -0.00003 0.00000 -0.00003 2.08601 R8 2.88698 -0.00001 0.00001 -0.00003 -0.00001 2.88697 R9 2.69631 -0.00003 0.00014 -0.00004 0.00010 2.69641 R10 2.07438 0.00000 -0.00007 0.00002 -0.00005 2.07432 R11 2.92322 0.00000 -0.00011 0.00004 -0.00007 2.92316 R12 2.68550 0.00002 0.00016 0.00002 0.00018 2.68568 R13 2.07522 -0.00001 -0.00007 -0.00001 -0.00008 2.07514 R14 2.88728 -0.00000 -0.00003 -0.00001 -0.00004 2.88724 R15 2.72019 0.00003 0.00013 -0.00002 0.00011 2.72030 R16 2.07167 -0.00001 -0.00003 0.00000 -0.00003 2.07164 R17 2.69328 -0.00002 0.00003 -0.00005 -0.00002 2.69326 R18 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07665 R19 2.07170 0.00001 0.00001 -0.00000 0.00001 2.07171 R20 3.04490 -0.00005 0.00012 -0.00013 -0.00001 3.04489 R21 1.83786 0.00002 0.00003 0.00002 0.00005 1.83791 R22 1.83076 -0.00000 -0.00007 -0.00001 -0.00008 1.83068 R23 1.83286 0.00000 -0.00004 -0.00000 -0.00005 1.83281 R24 1.83033 0.00001 0.00001 -0.00000 0.00001 1.83033 R25 2.78977 0.00002 -0.00023 0.00004 -0.00019 2.78958 R26 3.06610 0.00011 0.00041 0.00016 0.00057 3.06667 R27 3.03572 -0.00006 -0.00046 -0.00015 -0.00061 3.03511 R28 1.83646 -0.00001 -0.00001 0.00009 0.00007 1.83654 R29 1.83656 -0.00005 -0.00005 0.00003 -0.00003 1.83653 A1 1.84389 0.00002 -0.00013 0.00002 -0.00010 1.84378 A2 1.97584 0.00000 0.00007 -0.00002 0.00005 1.97589 A3 1.92570 -0.00001 -0.00025 0.00001 -0.00024 1.92546 A4 1.86358 -0.00001 0.00015 0.00003 0.00018 1.86375 A5 1.90175 -0.00000 0.00017 0.00001 0.00018 1.90193 A6 1.94776 -0.00000 0.00001 -0.00005 -0.00004 1.94772 A7 1.90375 -0.00000 0.00014 -0.00001 0.00013 1.90388 A8 1.95176 0.00001 -0.00008 0.00001 -0.00007 1.95169 A9 1.87959 -0.00000 -0.00002 0.00002 -0.00001 1.87959 A10 1.88693 -0.00000 -0.00012 0.00000 -0.00012 1.88681 A11 1.90259 0.00001 0.00003 -0.00004 -0.00001 1.90258 A12 1.93861 -0.00000 0.00006 0.00002 0.00008 1.93868 A13 1.90343 0.00001 0.00013 -0.00005 0.00008 1.90351 A14 1.91875 0.00001 -0.00014 -0.00002 -0.00016 1.91859 A15 1.90547 -0.00000 0.00004 -0.00004 -0.00001 1.90546 A16 1.91012 -0.00002 0.00007 0.00003 0.00010 1.91022 A17 1.88809 0.00000 -0.00000 0.00002 0.00001 1.88810 A18 1.93745 0.00000 -0.00009 0.00006 -0.00002 1.93742 A19 1.95850 -0.00000 -0.00005 0.00001 -0.00004 1.95845 A20 1.89603 0.00001 0.00011 -0.00002 0.00009 1.89611 A21 1.83749 -0.00001 0.00012 -0.00004 0.00009 1.83758 A22 1.97229 -0.00001 -0.00024 0.00001 -0.00022 1.97207 A23 1.85708 0.00001 0.00007 0.00002 0.00009 1.85717 A24 1.93792 -0.00000 0.00001 0.00002 0.00002 1.93794 A25 2.01841 0.00000 0.00011 -0.00005 0.00006 2.01847 A26 1.89681 0.00000 0.00010 0.00008 0.00018 1.89699 A27 1.89244 0.00000 0.00007 -0.00001 0.00006 1.89250 A28 1.98619 -0.00001 -0.00025 0.00003 -0.00021 1.98598 A29 1.85025 0.00000 0.00002 0.00000 0.00002 1.85027 A30 1.80459 -0.00000 -0.00006 -0.00005 -0.00011 1.80447 A31 1.86667 -0.00002 -0.00003 -0.00009 -0.00013 1.86654 A32 1.88011 0.00001 -0.00003 0.00004 0.00001 1.88012 A33 1.93972 -0.00000 0.00005 -0.00001 0.00004 1.93976 A34 1.95210 0.00001 0.00001 0.00002 0.00002 1.95212 A35 1.95233 0.00001 -0.00004 0.00002 -0.00003 1.95230 A36 1.87247 0.00000 0.00005 0.00003 0.00008 1.87256 A37 2.18026 -0.00007 0.00017 -0.00014 0.00003 2.18029 A38 1.86499 0.00000 0.00003 0.00004 0.00007 1.86507 A39 1.88524 -0.00001 0.00014 -0.00008 0.00006 1.88530 A40 1.87747 0.00000 -0.00004 0.00006 0.00002 1.87749 A41 2.01354 0.00000 0.00018 -0.00002 0.00016 2.01370 A42 1.87858 -0.00000 0.00007 -0.00011 -0.00004 1.87854 A43 1.98337 0.00014 -0.00084 -0.00008 -0.00092 1.98245 A44 1.82788 0.00000 0.00307 -0.00002 0.00305 1.83093 A45 1.78595 -0.00026 -0.00260 -0.00001 -0.00262 1.78334 A46 1.98958 -0.00021 -0.00161 -0.00005 -0.00166 1.98792 A47 2.03489 0.00001 0.00329 0.00013 0.00342 2.03831 A48 1.81720 0.00034 -0.00135 0.00002 -0.00132 1.81587 A49 1.89454 -0.00009 -0.00059 0.00014 -0.00045 1.89409 A50 1.92462 -0.00006 0.00185 0.00019 0.00204 1.92667 D1 -2.98675 0.00000 0.00039 -0.00024 0.00014 -2.98661 D2 -0.90056 0.00001 0.00028 -0.00024 0.00004 -0.90052 D3 1.23396 0.00000 0.00029 -0.00020 0.00009 1.23405 D4 -0.95344 0.00001 0.00053 -0.00021 0.00032 -0.95312 D5 1.13275 0.00001 0.00042 -0.00021 0.00021 1.13296 D6 -3.01591 0.00000 0.00043 -0.00017 0.00026 -3.01565 D7 1.24349 -0.00000 0.00039 -0.00028 0.00011 1.24360 D8 -2.95350 0.00000 0.00028 -0.00028 0.00000 -2.95350 D9 -0.81898 -0.00000 0.00029 -0.00024 0.00005 -0.81892 D10 -2.94952 0.00000 0.00657 0.00092 0.00749 -2.94203 D11 1.22554 -0.00001 0.00648 0.00091 0.00739 1.23293 D12 -0.88055 0.00000 0.00629 0.00095 0.00724 -0.87332 D13 1.01485 -0.00001 -0.00053 0.00001 -0.00052 1.01433 D14 3.03651 0.00001 -0.00055 0.00004 -0.00051 3.03600 D15 -1.17025 -0.00000 -0.00025 0.00005 -0.00020 -1.17045 D16 0.92234 -0.00000 -0.00026 0.00016 -0.00009 0.92224 D17 -1.17195 0.00001 -0.00034 0.00017 -0.00017 -1.17212 D18 2.98199 0.00000 -0.00016 0.00013 -0.00003 2.98195 D19 -1.20359 -0.00001 -0.00017 0.00016 -0.00002 -1.20361 D20 2.98531 0.00001 -0.00025 0.00016 -0.00009 2.98522 D21 0.85606 -0.00000 -0.00008 0.00012 0.00004 0.85611 D22 2.97031 -0.00000 -0.00019 0.00016 -0.00003 2.97028 D23 0.87603 0.00001 -0.00027 0.00016 -0.00011 0.87592 D24 -1.25322 0.00000 -0.00009 0.00012 0.00003 -1.25320 D25 0.70068 0.00000 0.00087 0.00039 0.00126 0.70194 D26 2.79675 0.00000 0.00092 0.00039 0.00130 2.79806 D27 -1.39972 0.00001 0.00091 0.00035 0.00126 -1.39845 D28 -0.96403 -0.00000 0.00007 0.00003 0.00010 -0.96393 D29 3.12572 0.00000 0.00033 0.00003 0.00035 3.12607 D30 1.04880 -0.00000 0.00019 0.00004 0.00024 1.04903 D31 1.13557 0.00000 0.00002 -0.00000 0.00001 1.13558 D32 -1.05787 0.00001 0.00028 -0.00001 0.00027 -1.05760 D33 -3.13479 0.00001 0.00014 0.00001 0.00015 -3.13464 D34 -3.03458 -0.00001 -0.00005 0.00010 0.00005 -3.03453 D35 1.05517 0.00000 0.00021 0.00010 0.00030 1.05547 D36 -1.02176 -0.00000 0.00008 0.00011 0.00019 -1.02157 D37 -1.40868 0.00000 -0.00728 -0.00024 -0.00752 -1.41620 D38 2.78429 -0.00000 -0.00740 -0.00018 -0.00758 2.77670 D39 0.70144 0.00001 -0.00738 -0.00026 -0.00765 0.69380 D40 -1.29962 -0.00000 0.00009 -0.00022 -0.00014 -1.29976 D41 0.95900 -0.00000 -0.00007 -0.00015 -0.00022 0.95878 D42 2.90926 -0.00000 -0.00006 -0.00018 -0.00024 2.90902 D43 0.85155 0.00001 0.00001 -0.00024 -0.00023 0.85132 D44 3.11018 0.00000 -0.00014 -0.00017 -0.00031 3.10986 D45 -1.22275 0.00000 -0.00013 -0.00019 -0.00033 -1.22308 D46 2.98267 0.00001 -0.00008 -0.00020 -0.00027 2.98239 D47 -1.04189 0.00000 -0.00023 -0.00013 -0.00036 -1.04225 D48 0.90836 0.00000 -0.00022 -0.00015 -0.00037 0.90799 D49 -2.89450 0.00002 0.00635 0.00052 0.00687 -2.88762 D50 1.20332 0.00003 0.00651 0.00052 0.00702 1.21034 D51 -0.88180 0.00003 0.00657 0.00047 0.00704 -0.87476 D52 -2.81000 -0.00000 -0.00201 0.00005 -0.00196 -2.81196 D53 -0.70886 -0.00000 -0.00203 0.00004 -0.00200 -0.71085 D54 1.33766 0.00000 -0.00196 0.00009 -0.00187 1.33579 D55 1.25882 -0.00000 -0.00203 -0.00005 -0.00207 1.25675 D56 -2.92322 -0.00000 -0.00205 -0.00006 -0.00211 -2.92533 D57 -0.87670 0.00000 -0.00198 -0.00001 -0.00198 -0.87868 D58 -0.71259 -0.00000 -0.00184 -0.00000 -0.00184 -0.71443 D59 1.38855 0.00000 -0.00186 -0.00001 -0.00188 1.38667 D60 -2.84812 0.00001 -0.00179 0.00004 -0.00175 -2.84987 D61 -0.98275 0.00001 0.00017 0.00016 0.00033 -0.98242 D62 1.29361 0.00001 0.00021 0.00018 0.00039 1.29400 D63 -2.99090 0.00001 0.00008 0.00016 0.00024 -2.99066 D64 -3.04085 0.00001 0.00143 0.00047 0.00191 -3.03894 D65 1.18783 0.00001 0.00148 0.00048 0.00195 1.18979 D66 -0.91323 -0.00000 0.00144 0.00042 0.00185 -0.91138 D67 2.67102 -0.00006 0.00144 0.00016 0.00160 2.67261 D68 0.48878 0.00012 0.00179 0.00028 0.00207 0.49085 D69 -1.40312 -0.00015 0.00320 0.00026 0.00346 -1.39966 D70 1.95678 -0.00001 -0.03005 -0.00013 -0.03018 1.92660 D71 -0.22153 -0.00005 -0.03019 0.00001 -0.03018 -0.25171 D72 -2.45746 -0.00017 -0.03231 -0.00014 -0.03245 -2.48991 D73 -2.75903 -0.00001 -0.03806 -0.00071 -0.03877 -2.79780 D74 -0.58372 -0.00003 -0.03910 -0.00074 -0.03984 -0.62356 D75 1.62411 -0.00003 -0.04005 -0.00070 -0.04075 1.58336 Item Value Threshold Converged? Maximum Force 0.000336 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.069193 0.010000 NO RMS Displacement 0.009793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537295 0.000000 3 C 2.506517 1.539908 0.000000 4 C 2.849675 2.498394 1.527718 0.000000 5 C 2.400981 2.938069 2.552133 1.546868 0.000000 6 C 3.105821 3.816653 3.258014 2.602547 1.527862 7 O 1.430243 2.365260 3.723263 4.094018 3.608257 8 O 2.444138 1.412734 2.391507 2.938707 3.560165 9 O 2.965153 2.430030 1.426880 2.412767 2.988608 10 O 4.171332 3.745141 2.396163 1.421198 2.475872 11 O 1.401263 2.454537 2.886069 2.427364 1.439521 12 O 3.851713 4.894826 4.578399 3.771938 2.373793 13 P 2.698202 3.927815 5.183628 5.390921 4.537646 14 O 3.893644 4.842539 6.254379 6.648700 5.943046 15 O 2.949329 4.354412 5.319364 5.538903 4.484557 16 O 3.298390 4.600452 5.659363 5.427830 4.367245 17 H 1.095383 2.175479 2.841524 3.338922 2.749429 18 H 2.147845 1.103867 2.167310 3.449139 3.890481 19 H 3.454641 2.164860 1.097684 2.141325 3.483558 20 H 3.146822 2.662094 2.103406 1.098116 2.135019 21 H 3.266796 3.843557 3.471397 2.160309 1.096265 22 H 3.971140 4.368762 3.434328 2.690510 2.136398 23 H 2.814364 3.538490 3.127577 3.008116 2.178164 24 H 2.451649 1.933587 3.209003 3.645894 3.938335 25 H 3.538836 2.757277 1.956958 3.224819 3.928622 26 H 4.714646 4.425806 3.223600 1.947503 2.707023 27 H 4.484778 5.534786 5.171290 4.511957 3.217851 28 H 3.612103 4.868463 5.887026 6.286927 5.327929 29 H 4.240614 5.541629 6.628114 6.383307 5.276214 6 7 8 9 10 6 C 0.000000 7 O 4.380003 0.000000 8 O 4.782073 2.714018 0.000000 9 O 2.975799 4.284285 3.638496 0.000000 10 O 2.978211 5.481598 4.198284 2.807409 0.000000 11 O 2.486133 2.273030 2.963637 3.482423 3.702379 12 O 1.425213 4.853277 5.746749 4.363417 4.154901 13 P 5.036689 1.611288 4.293031 5.536584 6.733183 14 O 6.463558 2.584334 5.042188 6.620855 8.022524 15 O 4.464709 2.564151 5.144464 5.259447 6.712839 16 O 5.012163 2.503525 4.723913 6.181188 6.725073 17 H 2.877599 2.064983 3.374852 2.740334 4.463675 18 H 4.515260 2.673192 2.082317 2.605348 4.548460 19 H 4.245997 4.505321 2.554679 2.088972 2.630561 20 H 3.494860 4.115719 2.528592 3.322238 2.084719 21 H 2.111925 4.260437 4.182559 4.017284 2.803853 22 H 1.098915 5.324719 5.305382 3.016981 2.499193 23 H 1.096300 4.090128 4.732210 2.491436 3.501684 24 H 5.162928 2.185672 0.972579 4.339613 4.990952 25 H 3.909403 4.707792 3.924755 0.968756 3.538543 26 H 3.300611 5.950326 4.690783 3.739271 0.969883 27 H 1.950805 5.481850 6.512811 4.707026 4.754083 28 H 5.212862 3.126824 5.704373 5.706747 7.443678 29 H 5.839561 3.351360 5.623879 7.117736 7.662431 11 12 13 14 15 11 O 0.000000 12 O 2.975614 0.000000 13 P 3.157981 5.093844 0.000000 14 O 4.545222 6.550023 1.476181 0.000000 15 O 3.395498 4.380555 1.622810 2.598783 0.000000 16 O 3.041721 4.757591 1.606109 2.625964 2.545171 17 H 2.072026 3.614752 2.897898 4.065396 2.548682 18 H 3.366384 5.615943 4.133783 4.804585 4.469685 19 H 3.850307 5.587196 6.051140 7.006690 6.315818 20 H 2.625844 4.468923 5.464437 6.642327 5.911508 21 H 2.001214 2.416899 5.025501 6.449508 5.068683 22 H 3.390070 2.098706 6.098904 7.510826 5.528392 23 H 2.707575 2.096801 4.728331 6.066223 3.966174 24 H 3.005741 5.949853 3.652621 4.260073 4.741084 25 H 4.284911 5.276989 5.992461 6.924779 5.733254 26 H 3.986354 4.228305 7.122730 8.453049 7.159937 27 H 3.800744 0.968570 5.600400 7.008672 4.635883 28 H 4.267879 5.181047 2.140119 2.580816 0.971854 29 H 3.991453 5.428939 2.147495 2.725676 2.968622 16 17 18 19 20 16 O 0.000000 17 H 3.723190 0.000000 18 H 5.126905 2.400465 0.000000 19 H 6.543961 3.855963 2.568265 0.000000 20 H 5.351641 3.909604 3.700634 2.391777 0.000000 21 H 4.497591 3.714823 4.865063 4.268792 2.387301 22 H 6.074300 3.756798 5.046725 4.251169 3.665965 23 H 5.039164 2.236436 3.997621 4.159582 3.968688 24 H 4.086121 3.440213 2.444206 3.502199 3.203109 25 H 6.813734 3.261529 2.561701 2.223007 4.016179 26 H 6.898687 5.095896 5.327693 3.435408 2.265963 27 H 5.384658 4.036604 6.135753 6.181797 5.308630 28 H 3.308815 3.082028 4.773171 6.841272 6.693866 29 H 0.971852 4.586340 6.011376 7.510204 6.288017 21 22 23 24 25 21 H 0.000000 22 H 2.547253 0.000000 23 H 3.028741 1.767933 0.000000 24 H 4.485039 5.833914 5.090150 0.000000 25 H 4.961351 3.913137 3.309743 4.640500 0.000000 26 H 2.637704 2.792413 4.048163 5.419058 4.501810 27 H 3.354680 2.391387 2.293397 6.726568 5.555439 28 H 5.982091 6.235871 4.573092 5.279430 6.050030 29 H 5.330272 6.910018 5.863359 4.923095 7.737476 26 27 28 29 26 H 0.000000 27 H 4.884384 0.000000 28 H 7.959074 5.322924 0.000000 29 H 7.800160 5.987053 3.577668 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 6 0 0.181776 -0.463871 0.266267 2 6 0 -0.682698 -1.733801 0.323168 3 6 0 -2.164130 -1.329669 0.438734 4 6 0 -2.502782 -0.349096 -0.682744 5 6 0 -1.563945 0.880277 -0.687899 6 6 0 -1.816060 1.909593 0.412695 7 8 0 1.502972 -0.910652 -0.050627 8 8 0 -0.532459 -2.523866 -0.838315 9 8 0 -2.401625 -0.708181 1.701007 10 8 0 -3.876175 0.001695 -0.580072 11 8 0 -0.201486 0.419948 -0.751335 12 8 0 -1.195276 3.123146 -0.003417 13 15 0 2.829232 0.000742 0.030880 14 8 0 4.063175 -0.772345 0.273435 15 8 0 2.508152 1.103380 1.177444 16 8 0 2.753881 0.832079 -1.341267 17 1 0 0.197661 0.029612 1.244063 18 1 0 -0.392137 -2.297203 1.226867 19 1 0 -2.791870 -2.221597 0.314974 20 1 0 -2.304008 -0.895100 -1.614531 21 1 0 -1.696190 1.413423 -1.636615 22 1 0 -2.903639 2.023065 0.521834 23 1 0 -1.426458 1.561394 1.376460 24 1 0 0.411419 -2.505106 -1.072093 25 1 0 -2.508043 -1.406761 2.363692 26 1 0 -4.132581 0.427847 -1.412732 27 1 0 -1.267634 3.755157 0.726962 28 1 0 3.063881 0.914233 1.951969 29 1 0 3.628885 1.187680 -1.570204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782888 0.3200147 0.2670882 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.3853924967 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) = -1254.84195741 A.U. after 10 cycles Convg = 0.5047D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000096669 RMS 0.000013389 Step number 47 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.30D+00 RLast= 9.07D-02 DXMaxT set to 1.28D-01 Eigenvalues --- 0.00088 0.00104 0.00179 0.00241 0.00284 Eigenvalues --- 0.00393 0.00483 0.00506 0.00619 0.00995 Eigenvalues --- 0.01198 0.02184 0.03104 0.03357 0.04297 Eigenvalues --- 0.04678 0.04969 0.05351 0.05496 0.05577 Eigenvalues --- 0.05959 0.06012 0.06256 0.06496 0.06866 Eigenvalues --- 0.07114 0.07332 0.07517 0.09582 0.09787 Eigenvalues --- 0.11055 0.11079 0.12004 0.13595 0.14223 Eigenvalues --- 0.14402 0.15057 0.15595 0.15886 0.16036 Eigenvalues --- 0.16145 0.16389 0.16631 0.18227 0.18622 Eigenvalues --- 0.19075 0.19804 0.20636 0.22202 0.22740 Eigenvalues --- 0.23782 0.25779 0.26115 0.26947 0.27427 Eigenvalues --- 0.28251 0.29220 0.34131 0.34285 0.34424 Eigenvalues --- 0.34437 0.34472 0.34707 0.35374 0.37090 Eigenvalues --- 0.39236 0.41389 0.41553 0.41634 0.43479 Eigenvalues --- 0.48555 0.51042 0.51114 0.51362 0.51393 Eigenvalues --- 0.55846 0.61531 0.71379 0.76357 0.95571 Eigenvalues --- 1.001171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59504 0.58565 0.14145 -0.17496 -0.19690 DIIS coeff's: 0.03062 -0.40176 0.56558 -0.14472 Cosine: 0.869 > 0.500 Length: 0.769 GDIIS step was calculated using 9 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00197186 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90507 -0.00000 0.00008 -0.00005 0.00003 2.90509 R2 2.70277 -0.00001 -0.00002 0.00000 -0.00002 2.70275 R3 2.64800 0.00000 -0.00005 0.00002 -0.00003 2.64797 R4 2.06997 -0.00000 0.00000 0.00001 0.00001 2.06999 R5 2.91000 0.00001 0.00005 -0.00001 0.00004 2.91005 R6 2.66968 0.00001 -0.00007 0.00004 -0.00003 2.66965 R7 2.08601 -0.00000 0.00005 0.00000 0.00006 2.08606 R8 2.88697 -0.00000 0.00000 -0.00003 -0.00002 2.88695 R9 2.69641 -0.00001 -0.00005 -0.00004 -0.00009 2.69632 R10 2.07432 0.00000 0.00003 0.00002 0.00004 2.07436 R11 2.92316 0.00000 -0.00005 0.00005 -0.00001 2.92315 R12 2.68568 0.00000 0.00001 0.00001 0.00001 2.68569 R13 2.07514 -0.00001 -0.00000 -0.00002 -0.00002 2.07512 R14 2.88724 0.00000 0.00001 -0.00002 -0.00001 2.88723 R15 2.72030 -0.00000 0.00004 -0.00003 0.00002 2.72032 R16 2.07164 -0.00000 -0.00001 0.00000 -0.00001 2.07163 R17 2.69326 0.00000 0.00003 -0.00002 0.00000 2.69326 R18 2.07665 -0.00000 -0.00000 -0.00000 -0.00000 2.07664 R19 2.07171 0.00001 0.00000 0.00001 0.00002 2.07172 R20 3.04489 -0.00001 0.00003 -0.00009 -0.00006 3.04483 R21 1.83791 0.00000 -0.00001 0.00001 0.00000 1.83791 R22 1.83068 0.00000 0.00006 0.00001 0.00007 1.83075 R23 1.83281 -0.00000 -0.00000 -0.00000 -0.00001 1.83281 R24 1.83033 0.00001 0.00001 0.00001 0.00002 1.83035 R25 2.78958 0.00002 -0.00008 0.00005 -0.00003 2.78955 R26 3.06667 0.00009 -0.00002 0.00010 0.00008 3.06674 R27 3.03511 -0.00010 0.00004 -0.00011 -0.00007 3.03504 R28 1.83654 0.00002 -0.00005 0.00006 0.00001 1.83655 R29 1.83653 0.00000 -0.00003 0.00003 -0.00000 1.83653 A1 1.84378 0.00001 -0.00005 0.00004 -0.00001 1.84377 A2 1.97589 0.00000 0.00001 -0.00002 -0.00001 1.97588 A3 1.92546 -0.00000 -0.00001 -0.00001 -0.00002 1.92544 A4 1.86375 -0.00001 -0.00003 0.00003 0.00001 1.86376 A5 1.90193 0.00000 0.00004 0.00000 0.00004 1.90197 A6 1.94772 -0.00000 0.00003 -0.00004 -0.00000 1.94772 A7 1.90388 -0.00000 0.00011 -0.00000 0.00011 1.90399 A8 1.95169 0.00000 0.00002 -0.00001 0.00000 1.95169 A9 1.87959 -0.00000 -0.00008 0.00003 -0.00005 1.87954 A10 1.88681 0.00000 -0.00001 0.00001 0.00000 1.88681 A11 1.90258 0.00000 0.00005 -0.00001 0.00004 1.90263 A12 1.93868 -0.00000 -0.00009 -0.00002 -0.00011 1.93858 A13 1.90351 0.00000 0.00000 -0.00002 -0.00002 1.90350 A14 1.91859 0.00001 0.00016 0.00006 0.00022 1.91880 A15 1.90546 0.00000 0.00004 -0.00002 0.00002 1.90548 A16 1.91022 -0.00001 -0.00012 -0.00004 -0.00017 1.91005 A17 1.88810 -0.00000 -0.00002 0.00001 -0.00001 1.88809 A18 1.93742 0.00000 -0.00006 0.00001 -0.00005 1.93738 A19 1.95845 -0.00000 0.00005 0.00002 0.00007 1.95852 A20 1.89611 0.00001 0.00006 0.00004 0.00011 1.89622 A21 1.83758 -0.00000 -0.00006 -0.00004 -0.00010 1.83748 A22 1.97207 -0.00000 -0.00006 -0.00001 -0.00006 1.97200 A23 1.85717 0.00000 0.00001 -0.00001 -0.00001 1.85716 A24 1.93794 -0.00000 -0.00001 -0.00000 -0.00001 1.93793 A25 2.01847 -0.00001 0.00004 -0.00007 -0.00002 2.01845 A26 1.89699 0.00000 0.00000 0.00001 0.00001 1.89700 A27 1.89250 0.00000 -0.00002 0.00002 0.00000 1.89250 A28 1.98598 0.00000 -0.00001 -0.00000 -0.00002 1.98596 A29 1.85027 0.00001 -0.00000 0.00003 0.00003 1.85030 A30 1.80447 -0.00000 -0.00002 0.00002 0.00000 1.80447 A31 1.86654 0.00001 0.00007 -0.00005 0.00002 1.86656 A32 1.88012 -0.00000 -0.00001 -0.00004 -0.00005 1.88007 A33 1.93976 -0.00001 -0.00001 -0.00000 -0.00001 1.93975 A34 1.95212 -0.00000 0.00001 0.00003 0.00004 1.95216 A35 1.95230 -0.00000 -0.00003 0.00002 -0.00001 1.95229 A36 1.87256 0.00000 -0.00002 0.00004 0.00002 1.87258 A37 2.18029 -0.00003 0.00015 -0.00011 0.00004 2.18033 A38 1.86507 0.00000 0.00003 -0.00002 0.00001 1.86508 A39 1.88530 0.00000 -0.00011 -0.00003 -0.00014 1.88516 A40 1.87749 -0.00000 -0.00003 0.00000 -0.00003 1.87746 A41 2.01370 -0.00000 -0.00002 0.00002 0.00000 2.01370 A42 1.87854 0.00000 0.00003 -0.00007 -0.00004 1.87850 A43 1.98245 0.00003 -0.00010 0.00007 -0.00003 1.98242 A44 1.83093 -0.00000 0.00032 -0.00006 0.00026 1.83119 A45 1.78334 -0.00004 -0.00029 -0.00011 -0.00040 1.78293 A46 1.98792 -0.00003 -0.00005 -0.00015 -0.00020 1.98772 A47 2.03831 0.00000 0.00043 0.00001 0.00044 2.03875 A48 1.81587 0.00004 -0.00034 0.00025 -0.00009 1.81578 A49 1.89409 -0.00001 0.00012 -0.00008 0.00004 1.89413 A50 1.92667 0.00000 0.00021 0.00008 0.00029 1.92696 D1 -2.98661 0.00001 0.00023 -0.00012 0.00011 -2.98650 D2 -0.90052 0.00001 0.00031 -0.00012 0.00018 -0.90034 D3 1.23405 0.00000 0.00016 -0.00013 0.00002 1.23407 D4 -0.95312 0.00000 0.00018 -0.00007 0.00010 -0.95302 D5 1.13296 0.00000 0.00025 -0.00007 0.00018 1.13314 D6 -3.01565 0.00000 0.00010 -0.00008 0.00002 -3.01563 D7 1.24360 0.00000 0.00022 -0.00014 0.00008 1.24368 D8 -2.95350 0.00000 0.00030 -0.00014 0.00015 -2.95334 D9 -0.81892 -0.00000 0.00015 -0.00015 -0.00001 -0.81893 D10 -2.94203 0.00000 0.00172 0.00009 0.00181 -2.94022 D11 1.23293 -0.00000 0.00175 0.00008 0.00183 1.23476 D12 -0.87332 0.00000 0.00170 0.00011 0.00181 -0.87151 D13 1.01433 -0.00000 -0.00005 0.00002 -0.00003 1.01430 D14 3.03600 0.00000 -0.00011 0.00007 -0.00005 3.03596 D15 -1.17045 0.00000 -0.00007 0.00007 0.00000 -1.17045 D16 0.92224 0.00000 -0.00024 0.00006 -0.00018 0.92206 D17 -1.17212 0.00001 -0.00019 0.00009 -0.00009 -1.17221 D18 2.98195 0.00000 -0.00024 0.00005 -0.00019 2.98177 D19 -1.20361 -0.00000 -0.00032 0.00007 -0.00025 -1.20385 D20 2.98522 0.00001 -0.00027 0.00010 -0.00017 2.98506 D21 0.85611 -0.00000 -0.00032 0.00006 -0.00026 0.85585 D22 2.97028 -0.00000 -0.00024 0.00010 -0.00015 2.97013 D23 0.87592 0.00001 -0.00019 0.00013 -0.00006 0.87586 D24 -1.25320 -0.00000 -0.00024 0.00008 -0.00016 -1.25335 D25 0.70194 -0.00000 0.00004 -0.00001 0.00003 0.70197 D26 2.79806 -0.00000 0.00018 -0.00001 0.00017 2.79822 D27 -1.39845 0.00000 0.00018 -0.00002 0.00016 -1.39829 D28 -0.96393 0.00000 0.00013 0.00002 0.00015 -0.96378 D29 3.12607 0.00000 0.00012 -0.00001 0.00011 3.12618 D30 1.04903 -0.00000 0.00013 -0.00001 0.00012 1.04916 D31 1.13558 0.00001 0.00025 0.00005 0.00031 1.13589 D32 -1.05760 0.00001 0.00024 0.00002 0.00026 -1.05733 D33 -3.13464 0.00000 0.00025 0.00002 0.00028 -3.13436 D34 -3.03453 -0.00000 0.00010 0.00005 0.00015 -3.03438 D35 1.05547 -0.00000 0.00009 0.00001 0.00010 1.05558 D36 -1.02157 -0.00000 0.00010 0.00002 0.00012 -1.02145 D37 -1.41620 0.00001 0.00503 0.00093 0.00595 -1.41024 D38 2.77670 0.00001 0.00501 0.00094 0.00594 2.78265 D39 0.69380 0.00001 0.00514 0.00095 0.00609 0.69989 D40 -1.29976 0.00000 0.00004 -0.00002 0.00002 -1.29974 D41 0.95878 -0.00000 0.00006 -0.00008 -0.00001 0.95876 D42 2.90902 -0.00000 0.00003 -0.00004 -0.00001 2.90901 D43 0.85132 0.00001 0.00012 0.00004 0.00016 0.85148 D44 3.10986 0.00000 0.00014 -0.00001 0.00013 3.10999 D45 -1.22308 0.00000 0.00011 0.00003 0.00014 -1.22295 D46 2.98239 0.00000 0.00008 0.00003 0.00010 2.98250 D47 -1.04225 0.00000 0.00010 -0.00003 0.00007 -1.04218 D48 0.90799 0.00000 0.00007 0.00001 0.00008 0.90806 D49 -2.88762 0.00001 0.00039 0.00092 0.00130 -2.88632 D50 1.21034 0.00001 0.00031 0.00087 0.00118 1.21152 D51 -0.87476 0.00001 0.00035 0.00089 0.00124 -0.87352 D52 -2.81196 -0.00000 -0.00044 0.00012 -0.00032 -2.81228 D53 -0.71085 0.00000 -0.00040 0.00010 -0.00030 -0.71115 D54 1.33579 -0.00000 -0.00044 0.00013 -0.00031 1.33548 D55 1.25675 -0.00000 -0.00047 0.00017 -0.00030 1.25645 D56 -2.92533 0.00000 -0.00043 0.00016 -0.00027 -2.92560 D57 -0.87868 0.00000 -0.00047 0.00018 -0.00029 -0.87897 D58 -0.71443 -0.00000 -0.00044 0.00013 -0.00031 -0.71475 D59 1.38667 0.00000 -0.00040 0.00012 -0.00029 1.38638 D60 -2.84987 -0.00000 -0.00044 0.00014 -0.00030 -2.85017 D61 -0.98242 0.00000 -0.00010 0.00007 -0.00003 -0.98245 D62 1.29400 -0.00000 -0.00005 -0.00002 -0.00007 1.29393 D63 -2.99066 0.00000 -0.00006 0.00003 -0.00004 -2.99069 D64 -3.03894 -0.00000 -0.00115 -0.00078 -0.00193 -3.04087 D65 1.18979 -0.00000 -0.00118 -0.00071 -0.00189 1.18789 D66 -0.91138 -0.00000 -0.00113 -0.00081 -0.00194 -0.91332 D67 2.67261 -0.00001 0.00101 -0.00043 0.00058 2.67319 D68 0.49085 0.00002 0.00090 -0.00024 0.00066 0.49151 D69 -1.39966 -0.00001 0.00128 -0.00046 0.00082 -1.39884 D70 1.92660 0.00001 -0.00314 0.00087 -0.00227 1.92433 D71 -0.25171 -0.00000 -0.00321 0.00092 -0.00229 -0.25400 D72 -2.48991 -0.00002 -0.00346 0.00081 -0.00265 -2.49256 D73 -2.79780 -0.00001 -0.00557 0.00046 -0.00511 -2.80291 D74 -0.62356 -0.00000 -0.00565 0.00047 -0.00518 -0.62874 D75 1.58336 0.00000 -0.00571 0.00049 -0.00522 1.57814 Item Value Threshold Converged? Maximum Force 0.000097 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.011343 0.010000 NO RMS Displacement 0.001972 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537310 0.000000 3 C 2.506643 1.539930 0.000000 4 C 2.849703 2.498388 1.527706 0.000000 5 C 2.400976 2.938040 2.552180 1.546864 0.000000 6 C 3.105763 3.816551 3.258036 2.602519 1.527855 7 O 1.430231 2.365254 3.723330 4.094012 3.608248 8 O 2.444142 1.412719 2.391518 2.938851 3.560280 9 O 2.965549 2.430196 1.426833 2.412578 2.988651 10 O 4.171396 3.745211 2.396250 1.421206 2.475823 11 O 1.401248 2.454527 2.886146 2.427378 1.439531 12 O 3.851406 4.894583 4.578383 3.771982 2.373802 13 P 2.698192 3.927611 5.183679 5.391510 4.538485 14 O 3.893695 4.842082 6.254192 6.648859 5.943621 15 O 2.949923 4.354088 5.319648 5.540580 4.487225 16 O 3.297440 4.600375 5.659205 5.428050 4.366876 17 H 1.095389 2.175485 2.841691 3.338955 2.749422 18 H 2.147845 1.103896 2.167384 3.449170 3.890463 19 H 3.454756 2.164909 1.097706 2.141324 3.483596 20 H 3.146795 2.662053 2.103314 1.098108 2.135005 21 H 3.266787 3.843543 3.471421 2.160303 1.096262 22 H 3.971193 4.368805 3.434491 2.690527 2.136353 23 H 2.814353 3.538283 3.127426 3.007940 2.178157 24 H 2.451672 1.933584 3.209048 3.646088 3.938527 25 H 3.535637 2.754535 1.956849 3.225507 3.928058 26 H 4.714845 4.425710 3.223511 1.947490 2.707479 27 H 4.485445 5.535187 5.171485 4.511848 3.217930 28 H 3.611545 4.866274 5.885532 6.287231 5.329809 29 H 4.239524 5.542089 6.627891 6.383161 5.274701 6 7 8 9 10 6 C 0.000000 7 O 4.379968 0.000000 8 O 4.782103 2.713916 0.000000 9 O 2.975838 4.284682 3.638564 0.000000 10 O 2.978180 5.481620 4.198474 2.807167 0.000000 11 O 2.486123 2.273014 2.963718 3.482661 3.702368 12 O 1.425213 4.852967 5.746692 4.363426 4.155005 13 P 5.037127 1.611254 4.293209 5.536612 6.733745 14 O 6.464225 2.584266 5.041520 6.621099 8.022737 15 O 4.466997 2.564409 5.144676 5.259444 6.714541 16 O 5.010544 2.503064 4.725167 6.180330 6.725094 17 H 2.877520 2.065006 3.374838 2.740869 4.463764 18 H 4.515140 2.673176 2.082253 2.605606 4.548595 19 H 4.246065 4.505348 2.554613 2.088917 2.630714 20 H 3.494835 4.115647 2.528735 3.322031 2.084709 21 H 2.111942 4.260427 4.182720 4.017262 2.803730 22 H 1.098913 5.324759 5.305520 3.017085 2.499193 23 H 1.096309 4.090197 4.732110 2.491378 3.501500 24 H 5.163016 2.185561 0.972581 4.339767 4.991172 25 H 3.908916 4.704052 3.922801 0.968791 3.541207 26 H 3.301478 5.950387 4.690565 3.739222 0.969880 27 H 1.950784 5.482735 6.513279 4.707287 4.753564 28 H 5.214906 3.126113 5.702590 5.705191 7.444086 29 H 5.835775 3.351816 5.626630 7.116072 7.661746 11 12 13 14 15 11 O 0.000000 12 O 2.975445 0.000000 13 P 3.158954 5.094256 0.000000 14 O 4.545810 6.550734 1.476164 0.000000 15 O 3.398281 4.383571 1.622852 2.598636 0.000000 16 O 3.041468 4.755390 1.606073 2.626274 2.545084 17 H 2.072015 3.614342 2.897292 4.065495 2.548202 18 H 3.366374 5.615627 4.132946 4.803726 4.467961 19 H 3.850346 5.587243 6.051127 7.006264 6.315849 20 H 2.625817 4.468988 5.465243 6.642385 5.913432 21 H 2.001220 2.417065 5.026763 6.450309 5.072225 22 H 3.390060 2.098731 6.099345 7.511463 5.530473 23 H 2.707662 2.096798 4.728461 6.066884 3.967539 24 H 3.005907 5.949827 3.652895 4.259332 4.741344 25 H 4.282872 5.276017 5.987740 6.919938 5.727891 26 H 3.986607 4.229454 7.123774 8.453529 7.162696 27 H 3.801291 0.968579 5.602022 7.010925 4.640094 28 H 4.269818 5.184573 2.140187 2.580916 0.971861 29 H 3.990547 5.423770 2.147661 2.727724 2.966186 16 17 18 19 20 16 O 0.000000 17 H 3.721016 0.000000 18 H 5.126330 2.400438 0.000000 19 H 6.544163 3.856160 2.568426 0.000000 20 H 5.352722 3.909587 3.700638 2.391631 0.000000 21 H 4.497832 3.714805 4.865061 4.268787 2.387315 22 H 6.072862 3.756880 5.046799 4.251399 3.665956 23 H 5.037138 2.236431 3.997371 4.159474 3.968533 24 H 4.087798 3.440190 2.444083 3.502151 3.203318 25 H 6.809139 3.257864 2.557936 2.224484 4.016604 26 H 6.899300 5.096294 5.327666 3.435043 2.265532 27 H 5.383182 4.037353 6.136213 6.181937 5.308569 28 H 3.309457 3.080806 4.769256 6.839250 6.694298 29 H 0.971850 4.583213 6.011401 7.510756 6.289400 21 22 23 24 25 21 H 0.000000 22 H 2.547108 0.000000 23 H 3.028785 1.767951 0.000000 24 H 4.485303 5.834087 5.090136 0.000000 25 H 4.961173 3.914232 3.308145 4.637866 0.000000 26 H 2.638118 2.793381 4.048786 5.418958 4.504392 27 H 3.354563 2.390696 2.293988 6.727242 5.554785 28 H 5.985074 6.237588 4.574201 5.277826 6.042438 29 H 5.329314 6.906438 5.859156 4.926743 7.732143 26 27 28 29 26 H 0.000000 27 H 4.884763 0.000000 28 H 7.960692 5.328108 0.000000 29 H 7.800085 5.982175 3.576838 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 6 0 0.181916 -0.463528 0.265291 2 6 0 -0.682321 -1.733615 0.322714 3 6 0 -2.163830 -1.329883 0.438975 4 6 0 -2.503213 -0.349298 -0.682256 5 6 0 -1.564610 0.880247 -0.687914 6 6 0 -1.816311 1.909461 0.412862 7 8 0 1.502989 -0.910103 -0.052353 8 8 0 -0.532440 -2.523791 -0.838722 9 8 0 -2.401202 -0.708469 1.701255 10 8 0 -3.876610 0.001334 -0.578995 11 8 0 -0.202086 0.420184 -0.752102 12 8 0 -1.195641 3.123045 -0.003329 13 15 0 2.829483 0.000758 0.030626 14 8 0 4.063274 -0.773186 0.271108 15 8 0 2.509502 1.101154 1.179707 16 8 0 2.753118 0.834982 -1.339669 17 1 0 0.198245 0.029983 1.243073 18 1 0 -0.391119 -2.296919 1.226305 19 1 0 -2.791417 -2.221972 0.315391 20 1 0 -2.304795 -0.895287 -1.614117 21 1 0 -1.697479 1.413379 -1.636548 22 1 0 -2.903854 2.022898 0.522365 23 1 0 -1.426367 1.561149 1.376457 24 1 0 0.411339 -2.504927 -1.072898 25 1 0 -2.501775 -1.407074 2.364875 26 1 0 -4.133695 0.426418 -1.411988 27 1 0 -1.269308 3.755528 0.726522 28 1 0 3.064068 0.908933 1.954317 29 1 0 3.626897 1.195003 -1.566359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782870 0.3199826 0.2670672 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.3597249502 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) = -1254.84195784 A.U. after 8 cycles Convg = 0.4305D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000098913 RMS 0.000011301 Step number 48 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.13D+00 RLast= 1.53D-02 DXMaxT set to 1.28D-01 Eigenvalues --- 0.00092 0.00103 0.00174 0.00237 0.00291 Eigenvalues --- 0.00390 0.00459 0.00504 0.00614 0.00993 Eigenvalues --- 0.01195 0.02182 0.03104 0.03352 0.04291 Eigenvalues --- 0.04682 0.04974 0.05351 0.05499 0.05566 Eigenvalues --- 0.05960 0.06013 0.06254 0.06495 0.06867 Eigenvalues --- 0.07115 0.07331 0.07514 0.09579 0.09745 Eigenvalues --- 0.11023 0.11090 0.11978 0.13500 0.13946 Eigenvalues --- 0.14410 0.15071 0.15590 0.15892 0.16035 Eigenvalues --- 0.16145 0.16397 0.16622 0.18219 0.18612 Eigenvalues --- 0.19032 0.19789 0.20548 0.22181 0.22738 Eigenvalues --- 0.23840 0.25729 0.26037 0.26911 0.27402 Eigenvalues --- 0.28230 0.29177 0.34122 0.34288 0.34424 Eigenvalues --- 0.34437 0.34472 0.34708 0.35379 0.37089 Eigenvalues --- 0.39250 0.41383 0.41555 0.41638 0.43478 Eigenvalues --- 0.48641 0.51035 0.51109 0.51364 0.51394 Eigenvalues --- 0.55871 0.61647 0.71442 0.76282 0.94924 Eigenvalues --- 1.000981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.458 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.05532 -1.15240 -0.03622 0.01743 -0.10015 DIIS coeff's: 0.15423 -0.10478 0.19536 0.02362 -0.12320 DIIS coeff's: -0.10885 0.34490 -0.17768 -0.05292 0.06704 DIIS coeff's: -0.05817 0.02430 0.03216 Cosine: 0.509 > 0.500 Length: 2.513 GDIIS step was calculated using 18 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00263841 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90509 -0.00000 -0.00003 -0.00001 -0.00004 2.90505 R2 2.70275 0.00000 -0.00003 0.00001 -0.00002 2.70272 R3 2.64797 -0.00000 0.00003 0.00001 0.00003 2.64801 R4 2.06999 -0.00000 -0.00000 -0.00001 -0.00001 2.06997 R5 2.91005 0.00000 0.00000 -0.00001 -0.00000 2.91004 R6 2.66965 0.00001 0.00003 0.00001 0.00005 2.66970 R7 2.08606 0.00000 -0.00002 0.00000 -0.00002 2.08604 R8 2.88695 -0.00000 -0.00000 0.00001 0.00001 2.88695 R9 2.69632 -0.00000 -0.00001 0.00002 0.00000 2.69633 R10 2.07436 0.00000 -0.00001 0.00000 -0.00001 2.07436 R11 2.92315 0.00000 0.00002 -0.00000 0.00002 2.92317 R12 2.68569 -0.00000 0.00001 -0.00001 0.00000 2.68569 R13 2.07512 -0.00000 -0.00001 0.00000 -0.00001 2.07512 R14 2.88723 0.00001 0.00004 -0.00001 0.00003 2.88725 R15 2.72032 -0.00001 -0.00000 0.00000 -0.00000 2.72032 R16 2.07163 -0.00000 -0.00001 -0.00000 -0.00001 2.07162 R17 2.69326 0.00000 0.00001 0.00000 0.00001 2.69327 R18 2.07664 -0.00000 -0.00001 -0.00001 -0.00001 2.07663 R19 2.07172 0.00000 0.00000 -0.00001 -0.00000 2.07172 R20 3.04483 0.00002 0.00004 0.00003 0.00006 3.04489 R21 1.83791 0.00000 0.00001 -0.00000 0.00000 1.83792 R22 1.83075 -0.00000 -0.00002 0.00000 -0.00002 1.83073 R23 1.83281 -0.00000 -0.00001 -0.00001 -0.00001 1.83280 R24 1.83035 0.00000 0.00000 -0.00001 -0.00000 1.83034 R25 2.78955 0.00002 0.00007 -0.00000 0.00007 2.78962 R26 3.06674 0.00009 -0.00006 0.00007 0.00001 3.06676 R27 3.03504 -0.00010 0.00007 -0.00005 0.00002 3.03505 R28 1.83655 0.00002 0.00003 0.00000 0.00003 1.83658 R29 1.83653 0.00001 0.00001 -0.00000 0.00001 1.83654 A1 1.84377 0.00000 0.00004 0.00001 0.00006 1.84383 A2 1.97588 0.00000 0.00003 -0.00001 0.00002 1.97590 A3 1.92544 0.00000 0.00000 0.00004 0.00004 1.92549 A4 1.86376 -0.00001 -0.00006 -0.00002 -0.00008 1.86368 A5 1.90197 0.00000 0.00002 -0.00004 -0.00003 1.90194 A6 1.94772 -0.00000 -0.00004 0.00002 -0.00002 1.94770 A7 1.90399 -0.00000 -0.00003 -0.00001 -0.00004 1.90395 A8 1.95169 0.00000 0.00000 -0.00000 0.00000 1.95169 A9 1.87954 -0.00000 0.00001 0.00001 0.00001 1.87956 A10 1.88681 -0.00000 -0.00000 -0.00000 -0.00000 1.88681 A11 1.90263 0.00000 0.00001 0.00000 0.00001 1.90263 A12 1.93858 -0.00000 0.00001 0.00001 0.00002 1.93859 A13 1.90350 0.00000 0.00001 -0.00001 0.00001 1.90350 A14 1.91880 0.00000 -0.00002 0.00001 -0.00001 1.91879 A15 1.90548 -0.00000 0.00001 -0.00002 -0.00001 1.90547 A16 1.91005 -0.00001 -0.00001 0.00002 0.00001 1.91006 A17 1.88809 -0.00000 -0.00000 -0.00001 -0.00001 1.88808 A18 1.93738 0.00000 0.00001 0.00001 0.00002 1.93740 A19 1.95852 -0.00000 -0.00002 0.00001 -0.00001 1.95851 A20 1.89622 0.00000 0.00003 -0.00002 0.00001 1.89623 A21 1.83748 -0.00000 0.00001 0.00003 0.00004 1.83752 A22 1.97200 -0.00000 -0.00003 -0.00003 -0.00005 1.97195 A23 1.85716 0.00000 0.00001 -0.00001 0.00000 1.85717 A24 1.93793 -0.00000 0.00000 0.00002 0.00002 1.93795 A25 2.01845 -0.00001 -0.00000 -0.00002 -0.00003 2.01842 A26 1.89700 0.00000 -0.00001 -0.00001 -0.00002 1.89698 A27 1.89250 0.00000 0.00001 -0.00001 0.00000 1.89250 A28 1.98596 0.00000 -0.00004 0.00005 0.00001 1.98597 A29 1.85030 0.00000 0.00002 -0.00001 0.00002 1.85032 A30 1.80447 -0.00000 0.00003 -0.00000 0.00002 1.80450 A31 1.86656 0.00001 0.00007 -0.00001 0.00006 1.86661 A32 1.88007 -0.00000 0.00002 -0.00002 0.00001 1.88008 A33 1.93975 -0.00000 -0.00006 0.00002 -0.00004 1.93971 A34 1.95216 -0.00000 -0.00003 0.00001 -0.00002 1.95214 A35 1.95229 -0.00000 -0.00002 0.00000 -0.00001 1.95228 A36 1.87258 0.00000 0.00001 -0.00000 0.00001 1.87258 A37 2.18033 -0.00001 -0.00020 -0.00005 -0.00026 2.18007 A38 1.86508 0.00000 -0.00004 0.00001 -0.00003 1.86505 A39 1.88516 0.00000 0.00006 0.00002 0.00008 1.88524 A40 1.87746 -0.00000 0.00002 -0.00002 -0.00001 1.87745 A41 2.01370 -0.00000 0.00002 -0.00002 0.00000 2.01370 A42 1.87850 0.00000 0.00004 -0.00002 0.00002 1.87852 A43 1.98242 0.00001 0.00026 0.00005 0.00030 1.98272 A44 1.83119 -0.00000 -0.00053 -0.00002 -0.00054 1.83064 A45 1.78293 -0.00000 0.00029 0.00003 0.00032 1.78325 A46 1.98772 -0.00001 0.00010 0.00000 0.00010 1.98783 A47 2.03875 0.00000 -0.00064 -0.00003 -0.00067 2.03808 A48 1.81578 0.00000 0.00055 -0.00004 0.00051 1.81629 A49 1.89413 -0.00001 -0.00012 -0.00007 -0.00019 1.89394 A50 1.92696 0.00001 -0.00036 -0.00000 -0.00037 1.92659 D1 -2.98650 0.00000 0.00006 -0.00003 0.00003 -2.98648 D2 -0.90034 0.00000 0.00004 -0.00004 -0.00000 -0.90034 D3 1.23407 0.00000 0.00006 -0.00003 0.00003 1.23410 D4 -0.95302 -0.00000 0.00003 -0.00006 -0.00002 -0.95304 D5 1.13314 -0.00000 0.00002 -0.00007 -0.00005 1.13309 D6 -3.01563 -0.00000 0.00004 -0.00006 -0.00002 -3.01566 D7 1.24368 0.00000 0.00001 -0.00001 0.00000 1.24368 D8 -2.95334 -0.00000 -0.00001 -0.00002 -0.00003 -2.95337 D9 -0.81893 0.00000 0.00001 -0.00001 0.00000 -0.81893 D10 -2.94022 -0.00000 -0.00231 -0.00004 -0.00235 -2.94257 D11 1.23476 -0.00000 -0.00234 -0.00002 -0.00236 1.23240 D12 -0.87151 0.00000 -0.00227 -0.00001 -0.00228 -0.87379 D13 1.01430 0.00000 -0.00005 0.00006 0.00000 1.01431 D14 3.03596 0.00000 -0.00002 0.00005 0.00004 3.03599 D15 -1.17045 -0.00000 -0.00005 -0.00000 -0.00006 -1.17050 D16 0.92206 0.00000 0.00003 0.00002 0.00005 0.92212 D17 -1.17221 0.00000 0.00005 -0.00001 0.00005 -1.17217 D18 2.98177 0.00000 0.00004 -0.00001 0.00004 2.98180 D19 -1.20385 -0.00000 0.00005 0.00003 0.00008 -1.20378 D20 2.98506 0.00000 0.00007 0.00000 0.00007 2.98512 D21 0.85585 -0.00000 0.00006 0.00000 0.00006 0.85591 D22 2.97013 -0.00000 0.00003 0.00002 0.00005 2.97019 D23 0.87586 0.00000 0.00005 -0.00000 0.00005 0.87590 D24 -1.25335 -0.00000 0.00004 -0.00000 0.00004 -1.25332 D25 0.70197 -0.00000 -0.00023 -0.00009 -0.00032 0.70165 D26 2.79822 -0.00000 -0.00026 -0.00011 -0.00037 2.79786 D27 -1.39829 -0.00000 -0.00025 -0.00010 -0.00035 -1.39864 D28 -0.96378 -0.00000 -0.00007 0.00001 -0.00006 -0.96383 D29 3.12618 0.00000 -0.00004 0.00005 0.00001 3.12620 D30 1.04916 -0.00000 -0.00006 0.00002 -0.00003 1.04912 D31 1.13589 0.00000 -0.00009 0.00003 -0.00006 1.13583 D32 -1.05733 0.00000 -0.00006 0.00007 0.00001 -1.05733 D33 -3.13436 0.00000 -0.00008 0.00004 -0.00004 -3.13440 D34 -3.03438 -0.00000 -0.00008 0.00005 -0.00004 -3.03442 D35 1.05558 0.00000 -0.00005 0.00009 0.00003 1.05561 D36 -1.02145 -0.00000 -0.00008 0.00006 -0.00002 -1.02147 D37 -1.41024 0.00000 -0.00146 0.00017 -0.00130 -1.41154 D38 2.78265 0.00000 -0.00146 0.00015 -0.00130 2.78135 D39 0.69989 0.00001 -0.00145 0.00015 -0.00131 0.69858 D40 -1.29974 -0.00000 0.00008 -0.00005 0.00003 -1.29971 D41 0.95876 0.00000 0.00001 -0.00001 0.00000 0.95877 D42 2.90901 -0.00000 0.00004 -0.00002 0.00002 2.90904 D43 0.85148 0.00000 0.00008 -0.00009 -0.00001 0.85148 D44 3.10999 0.00000 0.00001 -0.00005 -0.00003 3.10996 D45 -1.22295 0.00000 0.00004 -0.00006 -0.00001 -1.22296 D46 2.98250 0.00000 0.00007 -0.00008 -0.00001 2.98248 D47 -1.04218 0.00000 0.00001 -0.00004 -0.00004 -1.04222 D48 0.90806 0.00000 0.00004 -0.00005 -0.00002 0.90805 D49 -2.88632 0.00000 0.00063 0.00021 0.00084 -2.88549 D50 1.21152 0.00000 0.00065 0.00023 0.00088 1.21240 D51 -0.87352 0.00000 0.00066 0.00024 0.00090 -0.87262 D52 -2.81228 -0.00000 0.00011 -0.00003 0.00009 -2.81219 D53 -0.71115 0.00000 0.00013 -0.00003 0.00009 -0.71106 D54 1.33548 -0.00000 0.00012 -0.00004 0.00009 1.33557 D55 1.25645 -0.00000 0.00017 -0.00004 0.00013 1.25658 D56 -2.92560 0.00000 0.00018 -0.00005 0.00013 -2.92547 D57 -0.87897 -0.00000 0.00018 -0.00005 0.00013 -0.87884 D58 -0.71475 -0.00000 0.00014 -0.00006 0.00008 -0.71466 D59 1.38638 -0.00000 0.00015 -0.00006 0.00009 1.38647 D60 -2.85017 -0.00000 0.00015 -0.00007 0.00009 -2.85008 D61 -0.98245 0.00000 0.00005 -0.00002 0.00003 -0.98242 D62 1.29393 -0.00000 0.00000 -0.00002 -0.00001 1.29392 D63 -2.99069 -0.00000 0.00003 -0.00000 0.00002 -2.99067 D64 -3.04087 -0.00000 -0.00003 -0.00001 -0.00003 -3.04090 D65 1.18789 -0.00000 -0.00008 0.00001 -0.00006 1.18783 D66 -0.91332 -0.00000 -0.00006 0.00001 -0.00005 -0.91336 D67 2.67319 -0.00000 -0.00107 -0.00010 -0.00117 2.67202 D68 0.49151 0.00000 -0.00099 -0.00012 -0.00110 0.49041 D69 -1.39884 0.00000 -0.00151 -0.00008 -0.00160 -1.40044 D70 1.92433 0.00001 0.00612 -0.00000 0.00612 1.93045 D71 -0.25400 0.00000 0.00611 -0.00006 0.00606 -0.24794 D72 -2.49256 0.00000 0.00645 0.00001 0.00646 -2.48610 D73 -2.80291 -0.00000 0.00699 0.00001 0.00699 -2.79591 D74 -0.62874 0.00001 0.00714 0.00008 0.00722 -0.62152 D75 1.57814 -0.00000 0.00728 0.00003 0.00731 1.58545 Item Value Threshold Converged? Maximum Force 0.000099 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.015778 0.010000 NO RMS Displacement 0.002639 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537289 0.000000 3 C 2.506590 1.539928 0.000000 4 C 2.849686 2.498395 1.527710 0.000000 5 C 2.400994 2.938072 2.552181 1.546875 0.000000 6 C 3.105787 3.816573 3.258002 2.602519 1.527869 7 O 1.430220 2.365280 3.723315 4.093980 3.608205 8 O 2.444146 1.412743 2.391531 2.938820 3.560278 9 O 2.965453 2.430183 1.426835 2.412592 2.988622 10 O 4.171363 3.745224 2.396266 1.421207 2.475789 11 O 1.401266 2.454540 2.886124 2.427372 1.439531 12 O 3.851573 4.894708 4.578403 3.772016 2.373867 13 P 2.698032 3.927821 5.183574 5.390541 4.537113 14 O 3.893632 4.842953 6.254680 6.648750 5.942775 15 O 2.948540 4.354001 5.318721 5.537615 4.482885 16 O 3.298522 4.600235 5.659253 5.427487 4.367176 17 H 1.095383 2.175492 2.841664 3.338964 2.749448 18 H 2.147831 1.103887 2.167381 3.449176 3.890499 19 H 3.454704 2.164895 1.097703 2.141317 3.483594 20 H 3.146799 2.662078 2.103345 1.098104 2.135015 21 H 3.266813 3.843571 3.471422 2.160309 1.096255 22 H 3.971157 4.368752 3.434380 2.690489 2.136365 23 H 2.814303 3.538272 3.127395 3.007948 2.178144 24 H 2.451549 1.933588 3.208996 3.645877 3.938282 25 H 3.536339 2.755193 1.956899 3.225357 3.928174 26 H 4.714971 4.425644 3.223428 1.947482 2.707829 27 H 4.485612 5.535304 5.171487 4.511869 3.217991 28 H 3.613447 4.870758 5.889120 6.287792 5.327789 29 H 4.240796 5.541247 6.628029 6.383065 5.276491 6 7 8 9 10 6 C 0.000000 7 O 4.379938 0.000000 8 O 4.782109 2.713975 0.000000 9 O 2.975752 4.284619 3.638581 0.000000 10 O 2.978104 5.481580 4.198465 2.807193 0.000000 11 O 2.486141 2.272953 2.963718 3.482592 3.702338 12 O 1.425219 4.853080 5.746808 4.363360 4.154904 13 P 5.036225 1.611287 4.292929 5.536920 6.732782 14 O 6.463021 2.584583 5.042801 6.621289 8.022523 15 O 4.463044 2.563906 5.143981 5.259283 6.711472 16 O 5.012680 2.503418 4.723156 6.181745 6.724748 17 H 2.877554 2.064972 3.374863 2.740786 4.463750 18 H 4.515173 2.673232 2.082278 2.605613 4.548610 19 H 4.246018 4.505352 2.554631 2.088932 2.630736 20 H 3.494840 4.115637 2.528709 3.322059 2.084721 21 H 2.111962 4.260380 4.182708 4.017233 2.803691 22 H 1.098906 5.324690 5.305461 3.016924 2.499078 23 H 1.096308 4.090098 4.732091 2.491310 3.501479 24 H 5.162826 2.185539 0.972583 4.339733 4.990999 25 H 3.908928 4.704935 3.923315 0.968782 3.540628 26 H 3.302037 5.950433 4.690284 3.739365 0.969874 27 H 1.950803 5.482862 6.513390 4.707202 4.753442 28 H 5.212516 3.128181 5.706289 5.709450 7.444495 29 H 5.840774 3.350972 5.622619 7.118588 7.662306 11 12 13 14 15 11 O 0.000000 12 O 2.975598 0.000000 13 P 3.157413 5.093064 0.000000 14 O 4.544977 6.549036 1.476204 0.000000 15 O 3.393904 4.378284 1.622858 2.598763 0.000000 16 O 3.041573 4.758199 1.606082 2.625776 2.545602 17 H 2.072014 3.614491 2.897838 4.065111 2.548071 18 H 3.366388 5.615761 4.134011 4.805095 4.469786 19 H 3.850331 5.587245 6.051113 7.007148 6.315316 20 H 2.625829 4.469046 5.463980 6.642496 5.910186 21 H 2.001234 2.417127 5.024832 6.449182 5.066765 22 H 3.390061 2.098713 6.098480 7.510379 5.526847 23 H 2.707601 2.096794 4.728139 6.065772 3.965045 24 H 3.005651 5.949732 3.652451 4.260747 4.740625 25 H 4.283318 5.276141 5.989470 6.921589 5.729888 26 H 3.986823 4.230037 7.122636 8.453257 7.159146 27 H 3.801438 0.968576 5.601194 7.009133 4.635493 28 H 4.267677 5.179102 2.140070 2.580166 0.971879 29 H 3.991500 5.430482 2.147422 2.724822 2.970032 16 17 18 19 20 16 O 0.000000 17 H 3.723822 0.000000 18 H 5.126882 2.400463 0.000000 19 H 6.543627 3.856128 2.568399 0.000000 20 H 5.350895 3.909607 3.700653 2.391663 0.000000 21 H 4.497311 3.714830 4.865088 4.268788 2.387318 22 H 6.074685 3.756852 5.046743 4.251267 3.665931 23 H 5.040058 2.236398 3.997383 4.159438 3.968532 24 H 4.085092 3.440126 2.444227 3.502166 3.203087 25 H 6.811456 3.258690 2.558859 2.224215 4.016536 26 H 6.898701 5.096550 5.327598 3.434743 2.265252 27 H 5.386834 4.037515 6.136345 6.181911 5.308612 28 H 3.308116 3.083735 4.776358 6.843699 6.694573 29 H 0.971853 4.587287 6.011173 7.509754 6.287145 21 22 23 24 25 21 H 0.000000 22 H 2.547169 0.000000 23 H 3.028773 1.767951 0.000000 24 H 4.485008 5.833852 5.089957 0.000000 25 H 4.961193 3.913829 3.308381 4.638555 0.000000 26 H 2.638498 2.794019 4.049305 5.418534 4.503870 27 H 3.354624 2.390671 2.294015 6.727169 5.554873 28 H 5.981226 6.235830 4.573585 5.281071 6.049545 29 H 5.330332 6.911085 5.864995 4.921414 7.735324 26 27 28 29 26 H 0.000000 27 H 4.885370 0.000000 28 H 7.960154 5.322678 0.000000 29 H 7.800401 5.990397 3.577027 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 6 0 0.181786 -0.464032 0.266628 2 6 0 -0.682886 -1.733819 0.323538 3 6 0 -2.164328 -1.329548 0.438738 4 6 0 -2.502608 -0.348979 -0.682845 5 6 0 -1.563603 0.880275 -0.687956 6 6 0 -1.815774 1.909650 0.412581 7 8 0 1.502947 -0.910968 -0.050094 8 8 0 -0.532478 -2.524122 -0.837772 9 8 0 -2.402322 -0.707903 1.700790 10 8 0 -3.875947 0.002174 -0.580560 11 8 0 -0.201189 0.419747 -0.751120 12 8 0 -1.194564 3.123090 -0.003242 13 15 0 2.829010 0.000754 0.030924 14 8 0 4.063249 -0.771527 0.274676 15 8 0 2.507004 1.104199 1.176520 16 8 0 2.753996 0.830398 -1.342233 17 1 0 0.197623 0.029573 1.244363 18 1 0 -0.392509 -2.297158 1.227361 19 1 0 -2.792135 -2.221431 0.314820 20 1 0 -2.303729 -0.895105 -1.614525 21 1 0 -1.695637 1.413362 -1.636723 22 1 0 -2.903353 2.023358 0.521377 23 1 0 -1.426528 1.561293 1.376441 24 1 0 0.411424 -2.505321 -1.071466 25 1 0 -2.504780 -1.406360 2.364263 26 1 0 -4.132500 0.426554 -1.414069 27 1 0 -1.268596 3.755639 0.726512 28 1 0 3.065089 0.917857 1.950062 29 1 0 3.629386 1.184449 -1.572099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783049 0.3200427 0.2671112 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.4137488053 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) = -1254.84195737 A.U. after 8 cycles Convg = 0.4868D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000058130 RMS 0.000008475 Step number 49 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.26D+00 RLast= 1.74D-02 DXMaxT set to 6.41D-02 Eigenvalues --- 0.00090 0.00099 0.00181 0.00237 0.00292 Eigenvalues --- 0.00367 0.00462 0.00507 0.00616 0.00990 Eigenvalues --- 0.01196 0.02210 0.03112 0.03347 0.04292 Eigenvalues --- 0.04685 0.04974 0.05354 0.05502 0.05566 Eigenvalues --- 0.05966 0.06012 0.06252 0.06497 0.06866 Eigenvalues --- 0.07118 0.07330 0.07517 0.09541 0.09724 Eigenvalues --- 0.10987 0.11101 0.11900 0.13274 0.13833 Eigenvalues --- 0.14311 0.15029 0.15585 0.15913 0.16039 Eigenvalues --- 0.16187 0.16401 0.16650 0.18235 0.18611 Eigenvalues --- 0.18975 0.19755 0.20534 0.22242 0.22700 Eigenvalues --- 0.23909 0.25485 0.25981 0.26874 0.27381 Eigenvalues --- 0.28219 0.29123 0.34140 0.34292 0.34421 Eigenvalues --- 0.34436 0.34473 0.34708 0.35382 0.37107 Eigenvalues --- 0.39213 0.41352 0.41563 0.41614 0.43444 Eigenvalues --- 0.48885 0.51031 0.51108 0.51371 0.51395 Eigenvalues --- 0.55863 0.60094 0.69503 0.74770 0.78082 Eigenvalues --- 1.000471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.59148 -0.46284 0.07754 -0.18916 0.24233 DIIS coeff's: -0.24196 -0.14432 0.03399 0.10302 -0.01741 DIIS coeff's: -0.03956 0.02064 0.04736 -0.03586 -0.02194 DIIS coeff's: 0.05848 -0.10545 0.06158 0.02699 0.03132 DIIS coeff's: -0.05392 0.00210 0.02756 -0.00493 0.00857 DIIS coeff's: -0.03950 -0.00333 0.02383 0.00843 -0.00504 Cosine: 0.837 > 0.500 Length: 1.081 GDIIS step was calculated using 30 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00202854 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90505 -0.00000 0.00000 0.00001 0.00001 2.90506 R2 2.70272 0.00001 0.00002 0.00001 0.00003 2.70275 R3 2.64801 0.00000 -0.00003 0.00001 -0.00002 2.64799 R4 2.06997 -0.00000 0.00003 -0.00002 0.00001 2.06998 R5 2.91004 0.00000 0.00001 0.00000 0.00002 2.91006 R6 2.66970 0.00000 -0.00000 -0.00001 -0.00001 2.66969 R7 2.08604 -0.00000 0.00003 0.00000 0.00003 2.08608 R8 2.88695 -0.00000 -0.00002 0.00001 -0.00001 2.88695 R9 2.69633 -0.00001 -0.00006 0.00000 -0.00006 2.69627 R10 2.07436 0.00000 0.00003 -0.00000 0.00003 2.07438 R11 2.92317 0.00000 0.00001 0.00001 0.00001 2.92318 R12 2.68569 0.00000 -0.00001 0.00001 0.00000 2.68569 R13 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 R14 2.88725 -0.00000 -0.00000 -0.00002 -0.00002 2.88724 R15 2.72032 -0.00000 -0.00002 0.00001 -0.00002 2.72030 R16 2.07162 0.00000 -0.00000 0.00000 0.00000 2.07162 R17 2.69327 -0.00000 0.00000 -0.00001 -0.00000 2.69327 R18 2.07663 0.00000 -0.00000 0.00001 0.00000 2.07663 R19 2.07172 0.00000 0.00000 -0.00000 0.00000 2.07173 R20 3.04489 0.00000 -0.00000 0.00002 0.00001 3.04490 R21 1.83792 -0.00000 0.00000 0.00000 0.00000 1.83792 R22 1.83073 0.00000 0.00004 0.00000 0.00004 1.83077 R23 1.83280 0.00000 -0.00000 -0.00000 -0.00000 1.83279 R24 1.83034 0.00000 0.00000 0.00000 0.00000 1.83035 R25 2.78962 0.00000 -0.00001 -0.00001 -0.00003 2.78959 R26 3.06676 0.00005 0.00021 0.00001 0.00022 3.06698 R27 3.03505 -0.00006 -0.00019 -0.00004 -0.00024 3.03482 R28 1.83658 -0.00000 0.00003 -0.00001 0.00002 1.83660 R29 1.83654 -0.00000 0.00001 -0.00000 0.00000 1.83654 A1 1.84383 -0.00000 -0.00004 0.00002 -0.00002 1.84381 A2 1.97590 -0.00000 -0.00002 0.00001 -0.00001 1.97590 A3 1.92549 0.00000 0.00001 -0.00001 0.00000 1.92549 A4 1.86368 0.00000 0.00005 -0.00002 0.00003 1.86371 A5 1.90194 0.00000 -0.00001 0.00001 -0.00000 1.90194 A6 1.94770 -0.00000 0.00000 -0.00001 -0.00000 1.94769 A7 1.90395 -0.00000 0.00006 0.00000 0.00007 1.90402 A8 1.95169 0.00000 0.00001 0.00000 0.00001 1.95170 A9 1.87956 -0.00000 -0.00001 -0.00001 -0.00002 1.87953 A10 1.88681 -0.00000 -0.00001 0.00001 -0.00001 1.88680 A11 1.90263 0.00000 0.00001 0.00001 0.00001 1.90265 A12 1.93859 -0.00000 -0.00005 -0.00000 -0.00006 1.93854 A13 1.90350 0.00000 -0.00002 0.00001 -0.00001 1.90349 A14 1.91879 0.00000 0.00013 -0.00001 0.00012 1.91891 A15 1.90547 -0.00000 -0.00000 0.00001 0.00000 1.90547 A16 1.91006 -0.00001 -0.00010 0.00001 -0.00009 1.90997 A17 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A18 1.93740 0.00000 -0.00001 -0.00001 -0.00002 1.93738 A19 1.95851 -0.00000 0.00004 -0.00000 0.00003 1.95854 A20 1.89623 0.00000 0.00006 0.00001 0.00007 1.89630 A21 1.83752 -0.00000 -0.00007 -0.00001 -0.00007 1.83745 A22 1.97195 0.00000 -0.00002 0.00001 -0.00001 1.97194 A23 1.85717 -0.00000 -0.00002 -0.00001 -0.00002 1.85715 A24 1.93795 -0.00000 0.00000 -0.00001 -0.00001 1.93794 A25 2.01842 -0.00000 -0.00001 0.00000 -0.00001 2.01841 A26 1.89698 -0.00000 0.00002 -0.00000 0.00002 1.89700 A27 1.89250 0.00000 -0.00000 -0.00001 -0.00001 1.89248 A28 1.98597 0.00000 -0.00000 0.00001 0.00001 1.98598 A29 1.85032 0.00000 0.00001 -0.00000 0.00001 1.85033 A30 1.80450 -0.00000 -0.00001 0.00000 -0.00001 1.80449 A31 1.86661 -0.00001 0.00001 -0.00003 -0.00002 1.86660 A32 1.88008 0.00000 -0.00004 0.00000 -0.00004 1.88004 A33 1.93971 0.00000 0.00000 0.00001 0.00001 1.93972 A34 1.95214 0.00000 0.00001 0.00001 0.00003 1.95216 A35 1.95228 0.00000 0.00000 0.00001 0.00001 1.95229 A36 1.87258 0.00000 0.00000 0.00000 0.00001 1.87259 A37 2.18007 0.00001 -0.00002 -0.00001 -0.00003 2.18004 A38 1.86505 0.00000 0.00000 0.00001 0.00001 1.86506 A39 1.88524 -0.00000 -0.00009 -0.00001 -0.00010 1.88514 A40 1.87745 0.00000 -0.00002 0.00003 0.00001 1.87746 A41 2.01370 0.00000 0.00001 0.00001 0.00002 2.01372 A42 1.87852 -0.00000 -0.00002 -0.00000 -0.00002 1.87850 A43 1.98272 0.00002 -0.00026 0.00000 -0.00026 1.98246 A44 1.83064 -0.00000 0.00036 0.00000 0.00037 1.83101 A45 1.78325 -0.00002 -0.00014 -0.00001 -0.00015 1.78310 A46 1.98783 -0.00002 -0.00019 0.00002 -0.00017 1.98766 A47 2.03808 -0.00000 0.00053 -0.00001 0.00052 2.03861 A48 1.81629 0.00004 -0.00030 -0.00001 -0.00031 1.81598 A49 1.89394 -0.00001 -0.00013 -0.00000 -0.00014 1.89380 A50 1.92659 0.00000 0.00036 0.00003 0.00039 1.92699 D1 -2.98648 -0.00000 0.00001 0.00003 0.00005 -2.98643 D2 -0.90034 -0.00000 0.00004 0.00005 0.00009 -0.90026 D3 1.23410 -0.00000 -0.00002 0.00003 0.00001 1.23411 D4 -0.95304 0.00000 0.00004 0.00003 0.00007 -0.95298 D5 1.13309 0.00000 0.00007 0.00004 0.00011 1.13319 D6 -3.01566 0.00000 -0.00000 0.00003 0.00003 -3.01563 D7 1.24368 0.00000 0.00004 0.00002 0.00006 1.24374 D8 -2.95337 0.00000 0.00007 0.00003 0.00010 -2.95327 D9 -0.81893 0.00000 -0.00000 0.00002 0.00002 -0.81891 D10 -2.94257 0.00000 0.00100 -0.00001 0.00099 -2.94158 D11 1.23240 0.00000 0.00102 -0.00002 0.00099 1.23339 D12 -0.87379 -0.00000 0.00099 -0.00001 0.00098 -0.87280 D13 1.01431 0.00000 -0.00002 -0.00002 -0.00004 1.01427 D14 3.03599 -0.00000 -0.00005 -0.00000 -0.00005 3.03594 D15 -1.17050 0.00000 -0.00003 -0.00001 -0.00003 -1.17054 D16 0.92212 0.00000 -0.00007 -0.00002 -0.00009 0.92202 D17 -1.17217 0.00000 -0.00002 -0.00003 -0.00005 -1.17221 D18 2.98180 0.00000 -0.00008 -0.00002 -0.00010 2.98170 D19 -1.20378 -0.00000 -0.00011 -0.00003 -0.00014 -1.20392 D20 2.98512 0.00000 -0.00006 -0.00004 -0.00009 2.98503 D21 0.85591 -0.00000 -0.00012 -0.00003 -0.00015 0.85576 D22 2.97019 -0.00000 -0.00004 -0.00003 -0.00007 2.97011 D23 0.87590 0.00000 0.00001 -0.00004 -0.00003 0.87587 D24 -1.25332 0.00000 -0.00005 -0.00003 -0.00008 -1.25340 D25 0.70165 -0.00000 0.00012 -0.00001 0.00012 0.70177 D26 2.79786 -0.00000 0.00020 0.00000 0.00020 2.79805 D27 -1.39864 0.00000 0.00016 0.00001 0.00017 -1.39847 D28 -0.96383 0.00000 0.00009 0.00001 0.00009 -0.96374 D29 3.12620 -0.00000 0.00004 -0.00001 0.00003 3.12623 D30 1.04912 -0.00000 0.00005 -0.00001 0.00004 1.04916 D31 1.13583 0.00000 0.00018 0.00000 0.00018 1.13601 D32 -1.05733 0.00000 0.00013 -0.00002 0.00011 -1.05721 D33 -3.13440 0.00000 0.00014 -0.00001 0.00013 -3.13428 D34 -3.03442 0.00000 0.00010 -0.00001 0.00010 -3.03432 D35 1.05561 -0.00000 0.00006 -0.00002 0.00003 1.05564 D36 -1.02147 -0.00000 0.00006 -0.00002 0.00005 -1.02142 D37 -1.41154 0.00000 0.00351 0.00006 0.00357 -1.40797 D38 2.78135 0.00000 0.00351 0.00006 0.00357 2.78492 D39 0.69858 0.00001 0.00358 0.00006 0.00364 0.70222 D40 -1.29971 -0.00000 -0.00003 -0.00001 -0.00004 -1.29976 D41 0.95877 -0.00000 -0.00003 0.00000 -0.00003 0.95874 D42 2.90904 -0.00000 -0.00004 -0.00000 -0.00004 2.90900 D43 0.85148 0.00000 0.00006 0.00001 0.00007 0.85155 D44 3.10996 0.00000 0.00006 0.00002 0.00008 3.11004 D45 -1.22296 0.00000 0.00005 0.00002 0.00007 -1.22288 D46 2.98248 0.00000 0.00004 -0.00000 0.00004 2.98252 D47 -1.04222 0.00000 0.00004 0.00001 0.00005 -1.04217 D48 0.90805 0.00000 0.00003 0.00001 0.00004 0.90809 D49 -2.88549 0.00000 0.00062 0.00001 0.00062 -2.88486 D50 1.21240 0.00000 0.00054 -0.00001 0.00053 1.21294 D51 -0.87262 0.00000 0.00057 -0.00000 0.00057 -0.87205 D52 -2.81219 -0.00000 -0.00043 0.00008 -0.00034 -2.81254 D53 -0.71106 -0.00000 -0.00042 0.00008 -0.00034 -0.71140 D54 1.33557 0.00000 -0.00044 0.00009 -0.00035 1.33522 D55 1.25658 -0.00000 -0.00044 0.00007 -0.00036 1.25622 D56 -2.92547 -0.00000 -0.00043 0.00007 -0.00036 -2.92584 D57 -0.87884 0.00000 -0.00045 0.00008 -0.00037 -0.87921 D58 -0.71466 -0.00000 -0.00042 0.00007 -0.00036 -0.71502 D59 1.38647 -0.00000 -0.00042 0.00006 -0.00036 1.38612 D60 -2.85008 0.00000 -0.00044 0.00007 -0.00037 -2.85045 D61 -0.98242 -0.00000 0.00001 0.00000 0.00001 -0.98241 D62 1.29392 -0.00000 0.00000 0.00001 0.00002 1.29394 D63 -2.99067 0.00000 0.00001 0.00001 0.00002 -2.99065 D64 -3.04090 -0.00000 -0.00070 0.00009 -0.00061 -3.04151 D65 1.18783 0.00000 -0.00067 0.00010 -0.00057 1.18726 D66 -0.91336 -0.00000 -0.00069 0.00008 -0.00060 -0.91397 D67 2.67202 -0.00001 0.00171 -0.00000 0.00170 2.67372 D68 0.49041 0.00001 0.00185 -0.00003 0.00182 0.49223 D69 -1.40044 -0.00002 0.00212 -0.00002 0.00209 -1.39834 D70 1.93045 -0.00000 -0.00434 -0.00000 -0.00434 1.92611 D71 -0.24794 -0.00001 -0.00415 -0.00002 -0.00417 -0.25211 D72 -2.48610 -0.00002 -0.00447 -0.00002 -0.00449 -2.49059 D73 -2.79591 -0.00000 -0.00443 -0.00000 -0.00444 -2.80035 D74 -0.62152 -0.00000 -0.00456 -0.00001 -0.00457 -0.62609 D75 1.58545 -0.00000 -0.00469 0.00000 -0.00469 1.58076 Item Value Threshold Converged? Maximum Force 0.000058 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.012788 0.010000 NO RMS Displacement 0.002028 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537294 0.000000 3 C 2.506660 1.539936 0.000000 4 C 2.849707 2.498391 1.527706 0.000000 5 C 2.400990 2.938050 2.552212 1.546881 0.000000 6 C 3.105795 3.816553 3.258053 2.602510 1.527859 7 O 1.430235 2.365278 3.723361 4.094002 3.608225 8 O 2.444152 1.412737 2.391527 2.938890 3.560333 9 O 2.965668 2.430267 1.426805 2.412485 2.988650 10 O 4.171415 3.745263 2.396323 1.421208 2.475789 11 O 1.401254 2.454530 2.886164 2.427383 1.439522 12 O 3.851269 4.894483 4.578377 3.772053 2.373840 13 P 2.698032 3.927723 5.183611 5.390881 4.537573 14 O 3.893762 4.842706 6.254658 6.648684 5.942983 15 O 2.949635 4.354206 5.319558 5.539799 4.485986 16 O 3.297117 4.599824 5.658384 5.426660 4.365522 17 H 1.095386 2.175501 2.841775 3.339006 2.749461 18 H 2.147833 1.103905 2.167410 3.449187 3.890485 19 H 3.454764 2.164914 1.097717 2.141322 3.483625 20 H 3.146759 2.662024 2.103283 1.098102 2.135003 21 H 3.266797 3.843543 3.471434 2.160306 1.096255 22 H 3.971309 4.368932 3.434653 2.690562 2.136331 23 H 2.814435 3.538211 3.127269 3.007784 2.178143 24 H 2.451602 1.933588 3.209027 3.646027 3.938445 25 H 3.534384 2.753520 1.956820 3.225764 3.927828 26 H 4.715090 4.425609 3.223407 1.947489 2.708076 27 H 4.485654 5.535304 5.171536 4.511848 3.217987 28 H 3.612439 4.867983 5.887196 6.287863 5.329615 29 H 4.239374 5.541387 6.627154 6.381851 5.273766 6 7 8 9 10 6 C 0.000000 7 O 4.379984 0.000000 8 O 4.782147 2.713924 0.000000 9 O 2.975828 4.284846 3.638607 0.000000 10 O 2.978119 5.481623 4.198547 2.807086 0.000000 11 O 2.486130 2.272980 2.963771 3.482710 3.702342 12 O 1.425216 4.852773 5.746684 4.363369 4.155081 13 P 5.036486 1.611294 4.293064 5.536931 6.733115 14 O 6.463701 2.584355 5.041971 6.621880 8.022575 15 O 4.465914 2.564368 5.144588 5.259767 6.713737 16 O 5.009798 2.503176 4.724178 6.180047 6.723633 17 H 2.877586 2.064987 3.374862 2.741101 4.463848 18 H 4.515155 2.673221 2.082247 2.605742 4.548683 19 H 4.246094 4.505365 2.554573 2.088903 2.630825 20 H 3.494821 4.115585 2.528745 3.321933 2.084715 21 H 2.111958 4.260384 4.182763 4.017230 2.803648 22 H 1.098908 5.324840 5.305639 3.017246 2.499160 23 H 1.096310 4.090332 4.732086 2.491194 3.501271 24 H 5.162953 2.185504 0.972584 4.339817 4.991145 25 H 3.908686 4.702659 3.922116 0.968803 3.542251 26 H 3.302463 5.950499 4.690180 3.739350 0.969873 27 H 1.950788 5.482974 6.513448 4.707303 4.753403 28 H 5.214855 3.126678 5.703829 5.707456 7.444794 29 H 5.835967 3.351559 5.624929 7.116301 7.660475 11 12 13 14 15 11 O 0.000000 12 O 2.975359 0.000000 13 P 3.157957 5.093071 0.000000 14 O 4.545079 6.549456 1.476190 0.000000 15 O 3.397012 4.381660 1.622977 2.598710 0.000000 16 O 3.040231 4.754478 1.605956 2.626078 2.545288 17 H 2.072003 3.614146 2.897473 4.065720 2.548272 18 H 3.366380 5.615493 4.133569 4.804919 4.468671 19 H 3.850352 5.587275 6.051114 7.006899 6.315883 20 H 2.625800 4.469070 5.464414 6.642052 5.912509 21 H 2.001219 2.417241 5.025515 6.449282 5.070612 22 H 3.390063 2.098730 6.098781 7.511099 5.529560 23 H 2.707744 2.096800 4.728405 6.066898 3.967187 24 H 3.005824 5.949662 3.652675 4.259683 4.741191 25 H 4.282058 5.275552 5.986634 6.919238 5.726837 26 H 3.986960 4.230737 7.123221 8.453301 7.162178 27 H 3.801464 0.968579 5.601559 7.010292 4.638984 28 H 4.269379 5.183093 2.140086 2.580435 0.971888 29 H 3.989585 5.424027 2.147575 2.726805 2.967672 16 17 18 19 20 16 O 0.000000 17 H 3.721236 0.000000 18 H 5.126283 2.400453 0.000000 19 H 6.543219 3.856251 2.568467 0.000000 20 H 5.350969 3.909591 3.700623 2.391578 0.000000 21 H 4.496043 3.714833 4.865072 4.268785 2.387310 22 H 6.071954 3.757084 5.046982 4.251579 3.665950 23 H 5.037120 2.236584 3.997306 4.159318 3.968402 24 H 4.086811 3.440138 2.444129 3.502118 3.203215 25 H 6.807660 3.256471 2.556557 2.225093 4.016774 26 H 6.897925 5.096793 5.327598 3.434590 2.265071 27 H 5.383105 4.037570 6.136343 6.181980 5.308591 28 H 3.308966 3.082243 4.771809 6.841155 6.694641 29 H 0.971854 4.584057 6.011268 7.509689 6.287342 21 22 23 24 25 21 H 0.000000 22 H 2.546987 0.000000 23 H 3.028813 1.767959 0.000000 24 H 4.485195 5.834090 5.090082 0.000000 25 H 4.961084 3.914753 3.307352 4.636936 0.000000 26 H 2.638718 2.794456 4.049490 5.418547 4.505435 27 H 3.354627 2.390467 2.294202 6.727336 5.554402 28 H 5.984210 6.237880 4.575072 5.278726 6.043386 29 H 5.327807 6.906410 5.860230 4.924802 7.731080 26 27 28 29 26 H 0.000000 27 H 4.885809 0.000000 28 H 7.961482 5.327348 0.000000 29 H 7.798835 5.983540 3.577079 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 6 0 0.181873 -0.463873 0.265963 2 6 0 -0.682700 -1.733722 0.323159 3 6 0 -2.164164 -1.329645 0.438873 4 6 0 -2.502908 -0.349006 -0.682504 5 6 0 -1.563988 0.880320 -0.687907 6 6 0 -1.815852 1.909630 0.412747 7 8 0 1.502945 -0.910746 -0.051284 8 8 0 -0.532608 -2.524037 -0.838176 9 8 0 -2.401980 -0.708096 1.700971 10 8 0 -3.876240 0.002061 -0.579812 11 8 0 -0.201566 0.419915 -0.751586 12 8 0 -1.194474 3.122988 -0.003059 13 15 0 2.829156 0.000705 0.030515 14 8 0 4.063377 -0.772545 0.271180 15 8 0 2.508985 1.101681 1.179165 16 8 0 2.752264 0.833845 -1.340273 17 1 0 0.198061 0.029696 1.243714 18 1 0 -0.391928 -2.297062 1.226877 19 1 0 -2.791908 -2.221603 0.315053 20 1 0 -2.304274 -0.895094 -1.614255 21 1 0 -1.696407 1.413422 -1.636613 22 1 0 -2.903406 2.023489 0.521653 23 1 0 -1.426562 1.561123 1.376537 24 1 0 0.411236 -2.505271 -1.072111 25 1 0 -2.500913 -1.406598 2.364963 26 1 0 -4.133204 0.425978 -1.413429 27 1 0 -1.268805 3.755662 0.726559 28 1 0 3.065233 0.910897 1.952958 29 1 0 3.626365 1.192038 -1.568630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782952 0.3200331 0.2671016 270 basis functions, 524 primitive gaussians, 270 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.4009942193 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) = -1254.84195774 A.U. after 8 cycles Convg = 0.3535D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000030083 RMS 0.000004121 Step number 50 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.17D+00 RLast= 1.33D-02 DXMaxT set to 6.41D-02 Eigenvalues --- 0.00088 0.00117 0.00185 0.00234 0.00291 Eigenvalues --- 0.00366 0.00459 0.00506 0.00622 0.00995 Eigenvalues --- 0.01200 0.02203 0.03109 0.03346 0.04297 Eigenvalues --- 0.04688 0.04975 0.05357 0.05504 0.05568 Eigenvalues --- 0.05967 0.06012 0.06251 0.06494 0.06866 Eigenvalues --- 0.07132 0.07332 0.07517 0.09549 0.09739 Eigenvalues --- 0.10937 0.11104 0.11727 0.12645 0.13731 Eigenvalues --- 0.14247 0.14990 0.15599 0.15932 0.16042 Eigenvalues --- 0.16193 0.16421 0.16635 0.18178 0.18626 Eigenvalues --- 0.18961 0.19706 0.20497 0.22281 0.22816 Eigenvalues --- 0.23962 0.25612 0.26170 0.26854 0.27373 Eigenvalues --- 0.28208 0.29136 0.34144 0.34297 0.34421 Eigenvalues --- 0.34436 0.34473 0.34709 0.35383 0.37126 Eigenvalues --- 0.39045 0.41251 0.41576 0.41605 0.43376 Eigenvalues --- 0.49014 0.50810 0.51100 0.51349 0.51395 Eigenvalues --- 0.51594 0.56574 0.65015 0.72507 0.76659 Eigenvalues --- 1.001031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87801 -0.07427 0.19626 Cosine: 1.000 > 0.500 Length: 1.011 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00053775 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90506 0.00000 0.00001 -0.00001 -0.00000 2.90506 R2 2.70275 0.00001 0.00000 0.00002 0.00002 2.70277 R3 2.64799 -0.00000 -0.00000 -0.00001 -0.00001 2.64798 R4 2.06998 -0.00000 0.00000 -0.00001 -0.00001 2.06997 R5 2.91006 0.00000 -0.00000 0.00001 0.00001 2.91006 R6 2.66969 -0.00000 -0.00001 0.00000 -0.00000 2.66968 R7 2.08608 0.00000 -0.00000 0.00001 0.00001 2.08609 R8 2.88695 -0.00000 -0.00000 -0.00001 -0.00001 2.88694 R9 2.69627 0.00000 0.00001 -0.00002 -0.00001 2.69626 R10 2.07438 -0.00000 -0.00000 0.00001 0.00001 2.07439 R11 2.92318 -0.00000 -0.00001 0.00001 0.00000 2.92319 R12 2.68569 -0.00000 -0.00000 -0.00001 -0.00001 2.68569 R13 2.07511 -0.00000 0.00000 -0.00000 -0.00000 2.07511 R14 2.88724 -0.00000 -0.00000 0.00000 0.00000 2.88724 R15 2.72030 -0.00000 0.00000 -0.00001 -0.00001 2.72029 R16 2.07162 -0.00000 0.00000 -0.00000 -0.00000 2.07162 R17 2.69327 0.00000 -0.00000 0.00001 0.00001 2.69327 R18 2.07663 0.00000 0.00000 -0.00000 -0.00000 2.07663 R19 2.07173 0.00000 -0.00000 0.00000 0.00000 2.07173 R20 3.04490 0.00001 -0.00001 -0.00003 -0.00004 3.04486 R21 1.83792 0.00000 -0.00000 0.00000 0.00000 1.83792 R22 1.83077 0.00000 -0.00000 0.00001 0.00001 1.83078 R23 1.83279 -0.00000 0.00000 -0.00000 -0.00000 1.83279 R24 1.83035 0.00000 0.00000 0.00001 0.00001 1.83035 R25 2.78959 -0.00000 -0.00001 0.00001 -0.00000 2.78959 R26 3.06698 0.00001 -0.00003 0.00005 0.00002 3.06700 R27 3.03482 -0.00002 0.00003 -0.00006 -0.00004 3.03478 R28 1.83660 -0.00000 -0.00001 0.00001 0.00000 1.83660 R29 1.83654 -0.00000 -0.00000 0.00000 0.00000 1.83654 A1 1.84381 -0.00001 -0.00001 -0.00001 -0.00002 1.84379 A2 1.97590 -0.00000 -0.00000 -0.00002 -0.00002 1.97587 A3 1.92549 0.00000 -0.00001 0.00002 0.00001 1.92550 A4 1.86371 0.00001 0.00001 -0.00002 -0.00001 1.86370 A5 1.90194 0.00000 0.00001 0.00003 0.00003 1.90197 A6 1.94769 0.00000 0.00000 0.00001 0.00002 1.94771 A7 1.90402 0.00000 -0.00000 0.00001 0.00001 1.90403 A8 1.95170 -0.00000 -0.00000 0.00001 0.00001 1.95171 A9 1.87953 -0.00000 -0.00000 -0.00000 -0.00000 1.87953 A10 1.88680 0.00000 0.00000 -0.00000 0.00000 1.88680 A11 1.90265 -0.00000 -0.00000 0.00000 0.00000 1.90265 A12 1.93854 0.00000 0.00000 -0.00002 -0.00001 1.93852 A13 1.90349 -0.00000 -0.00000 -0.00001 -0.00001 1.90349 A14 1.91891 0.00000 -0.00001 0.00004 0.00003 1.91893 A15 1.90547 0.00000 0.00000 0.00000 0.00001 1.90547 A16 1.90997 -0.00000 0.00001 -0.00003 -0.00002 1.90994 A17 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A18 1.93738 -0.00000 -0.00000 -0.00000 -0.00000 1.93738 A19 1.95854 0.00000 -0.00000 0.00001 0.00001 1.95855 A20 1.89630 -0.00000 -0.00001 0.00001 0.00000 1.89630 A21 1.83745 -0.00000 0.00000 -0.00001 -0.00001 1.83743 A22 1.97194 0.00000 0.00001 -0.00001 -0.00000 1.97194 A23 1.85715 -0.00000 0.00000 0.00000 0.00000 1.85715 A24 1.93794 0.00000 -0.00000 0.00001 0.00000 1.93794 A25 2.01841 0.00000 0.00001 -0.00001 -0.00001 2.01841 A26 1.89700 -0.00000 0.00000 -0.00000 0.00000 1.89700 A27 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A28 1.98598 -0.00000 -0.00000 0.00001 0.00001 1.98598 A29 1.85033 -0.00000 -0.00000 0.00000 -0.00000 1.85032 A30 1.80449 0.00000 -0.00000 0.00001 0.00000 1.80449 A31 1.86660 0.00000 -0.00001 0.00002 0.00001 1.86661 A32 1.88004 -0.00000 0.00000 -0.00001 -0.00001 1.88003 A33 1.93972 0.00000 0.00001 -0.00000 0.00000 1.93972 A34 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95217 A35 1.95229 -0.00000 0.00000 -0.00002 -0.00002 1.95227 A36 1.87259 0.00000 -0.00000 0.00001 0.00001 1.87260 A37 2.18004 0.00003 0.00005 0.00010 0.00016 2.18020 A38 1.86506 0.00000 0.00000 0.00000 0.00001 1.86506 A39 1.88514 -0.00000 -0.00000 -0.00002 -0.00003 1.88512 A40 1.87746 -0.00000 0.00000 -0.00002 -0.00002 1.87745 A41 2.01372 0.00000 -0.00000 -0.00002 -0.00002 2.01370 A42 1.87850 -0.00000 -0.00000 -0.00001 -0.00001 1.87849 A43 1.98246 0.00001 -0.00003 0.00015 0.00012 1.98258 A44 1.83101 -0.00001 0.00006 -0.00006 0.00000 1.83101 A45 1.78310 0.00000 -0.00004 -0.00015 -0.00020 1.78291 A46 1.98766 -0.00000 0.00000 -0.00007 -0.00007 1.98759 A47 2.03861 -0.00001 0.00007 -0.00001 0.00006 2.03866 A48 1.81598 0.00001 -0.00006 0.00012 0.00006 1.81604 A49 1.89380 0.00001 0.00005 0.00003 0.00008 1.89388 A50 1.92699 -0.00000 0.00002 0.00009 0.00011 1.92710 D1 -2.98643 -0.00000 -0.00001 -0.00000 -0.00001 -2.98644 D2 -0.90026 -0.00000 -0.00001 0.00001 -0.00000 -0.90026 D3 1.23411 -0.00000 -0.00001 -0.00001 -0.00001 1.23409 D4 -0.95298 -0.00000 -0.00000 -0.00004 -0.00005 -0.95302 D5 1.13319 0.00000 -0.00000 -0.00004 -0.00004 1.13316 D6 -3.01563 0.00000 0.00000 -0.00005 -0.00005 -3.01568 D7 1.24374 -0.00000 -0.00001 -0.00003 -0.00004 1.24370 D8 -2.95327 0.00000 -0.00001 -0.00002 -0.00003 -2.95330 D9 -0.81891 0.00000 -0.00000 -0.00004 -0.00004 -0.81895 D10 -2.94158 0.00000 0.00034 0.00069 0.00103 -2.94055 D11 1.23339 0.00001 0.00034 0.00073 0.00107 1.23446 D12 -0.87280 -0.00000 0.00033 0.00071 0.00104 -0.87177 D13 1.01427 0.00000 0.00000 0.00006 0.00007 1.01433 D14 3.03594 -0.00000 -0.00000 0.00002 0.00002 3.03597 D15 -1.17054 0.00000 0.00002 0.00005 0.00006 -1.17047 D16 0.92202 -0.00000 0.00000 -0.00001 -0.00001 0.92202 D17 -1.17221 0.00000 -0.00000 0.00002 0.00001 -1.17220 D18 2.98170 -0.00000 0.00001 -0.00001 -0.00000 2.98170 D19 -1.20392 -0.00000 0.00000 -0.00002 -0.00002 -1.20393 D20 2.98503 0.00000 -0.00000 0.00000 0.00000 2.98503 D21 0.85576 0.00000 0.00001 -0.00002 -0.00002 0.85574 D22 2.97011 -0.00000 -0.00000 -0.00000 -0.00000 2.97011 D23 0.87587 0.00000 -0.00001 0.00002 0.00001 0.87589 D24 -1.25340 -0.00000 0.00000 -0.00000 -0.00000 -1.25340 D25 0.70177 -0.00000 0.00005 -0.00011 -0.00007 0.70170 D26 2.79805 -0.00000 0.00005 -0.00010 -0.00005 2.79800 D27 -1.39847 -0.00000 0.00005 -0.00011 -0.00006 -1.39853 D28 -0.96374 0.00000 -0.00000 0.00004 0.00004 -0.96370 D29 3.12623 -0.00000 -0.00001 0.00004 0.00004 3.12626 D30 1.04916 0.00000 0.00000 0.00004 0.00004 1.04920 D31 1.13601 0.00000 -0.00001 0.00006 0.00005 1.13606 D32 -1.05721 0.00000 -0.00002 0.00006 0.00005 -1.05717 D33 -3.13428 0.00000 -0.00001 0.00006 0.00005 -3.13423 D34 -3.03432 0.00000 -0.00000 0.00004 0.00003 -3.03429 D35 1.05564 -0.00000 -0.00001 0.00004 0.00003 1.05567 D36 -1.02142 -0.00000 -0.00000 0.00004 0.00003 -1.02139 D37 -1.40797 0.00000 -0.00018 0.00105 0.00086 -1.40710 D38 2.78492 0.00000 -0.00018 0.00105 0.00087 2.78579 D39 0.70222 0.00000 -0.00019 0.00107 0.00089 0.70311 D40 -1.29976 0.00000 -0.00000 -0.00001 -0.00001 -1.29977 D41 0.95874 0.00000 0.00000 -0.00001 -0.00001 0.95873 D42 2.90900 -0.00000 0.00000 -0.00001 -0.00000 2.90899 D43 0.85155 -0.00000 -0.00001 -0.00000 -0.00001 0.85154 D44 3.11004 -0.00000 -0.00000 0.00000 -0.00000 3.11004 D45 -1.22288 -0.00000 -0.00001 0.00001 -0.00000 -1.22289 D46 2.98252 0.00000 -0.00000 -0.00000 -0.00000 2.98252 D47 -1.04217 0.00000 0.00000 0.00000 0.00000 -1.04216 D48 0.90809 -0.00000 -0.00000 0.00001 0.00000 0.90809 D49 -2.88486 0.00000 -0.00024 0.00036 0.00012 -2.88474 D50 1.21294 -0.00000 -0.00024 0.00035 0.00011 1.21305 D51 -0.87205 -0.00000 -0.00025 0.00035 0.00011 -0.87194 D52 -2.81254 0.00000 0.00002 0.00003 0.00005 -2.81248 D53 -0.71140 0.00000 0.00002 0.00004 0.00006 -0.71134 D54 1.33522 0.00000 0.00003 0.00004 0.00007 1.33529 D55 1.25622 -0.00000 0.00002 0.00003 0.00005 1.25627 D56 -2.92584 0.00000 0.00002 0.00004 0.00006 -2.92578 D57 -0.87921 0.00000 0.00002 0.00004 0.00006 -0.87915 D58 -0.71502 -0.00000 0.00003 0.00002 0.00005 -0.71497 D59 1.38612 0.00000 0.00003 0.00003 0.00005 1.38617 D60 -2.85045 0.00000 0.00003 0.00003 0.00006 -2.85039 D61 -0.98241 -0.00000 -0.00001 -0.00004 -0.00004 -0.98246 D62 1.29394 -0.00000 0.00000 -0.00004 -0.00004 1.29389 D63 -2.99065 -0.00000 -0.00001 -0.00004 -0.00004 -2.99069 D64 -3.04151 0.00000 0.00008 -0.00057 -0.00049 -3.04200 D65 1.18726 0.00000 0.00008 -0.00057 -0.00048 1.18677 D66 -0.91397 0.00000 0.00008 -0.00057 -0.00048 -0.91445 D67 2.67372 -0.00001 0.00002 -0.00107 -0.00104 2.67268 D68 0.49223 -0.00000 -0.00001 -0.00103 -0.00104 0.49119 D69 -1.39834 -0.00001 0.00006 -0.00109 -0.00104 -1.39938 D70 1.92611 -0.00000 -0.00067 0.00100 0.00033 1.92643 D71 -0.25211 -0.00000 -0.00068 0.00089 0.00021 -0.25190 D72 -2.49059 -0.00000 -0.00072 0.00086 0.00014 -2.49046 D73 -2.80035 -0.00001 -0.00083 -0.00073 -0.00156 -2.80191 D74 -0.62609 -0.00000 -0.00086 -0.00066 -0.00152 -0.62761 D75 1.58076 0.00000 -0.00086 -0.00065 -0.00152 1.57925 Item Value Threshold Converged? Maximum Force 0.000030 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.002345 0.010000 YES RMS Displacement 0.000538 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4302 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4013 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5399 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4127 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5277 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4268 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5469 -DE/DX = 0.0 ! ! R12 R(4,10) 1.4212 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0981 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5279 -DE/DX = 0.0 ! ! R15 R(5,11) 1.4395 -DE/DX = 0.0 ! ! R16 R(5,21) 1.0963 -DE/DX = 0.0 ! ! R17 R(6,12) 1.4252 -DE/DX = 0.0 ! ! R18 R(6,22) 1.0989 -DE/DX = 0.0 ! ! R19 R(6,23) 1.0963 -DE/DX = 0.0 ! ! R20 R(7,13) 1.6113 -DE/DX = 0.0 ! ! R21 R(8,24) 0.9726 -DE/DX = 0.0 ! ! R22 R(9,25) 0.9688 -DE/DX = 0.0 ! ! R23 R(10,26) 0.9699 -DE/DX = 0.0 ! ! R24 R(12,27) 0.9686 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4762 -DE/DX = 0.0 ! ! R26 R(13,15) 1.623 -DE/DX = 0.0 ! ! R27 R(13,16) 1.606 -DE/DX = 0.0 ! ! R28 R(15,28) 0.9719 -DE/DX = 0.0 ! ! R29 R(16,29) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.6426 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.2105 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3223 -DE/DX = 0.0 ! ! A4 A(7,1,11) 106.7827 -DE/DX = 0.0 ! ! A5 A(7,1,17) 108.9733 -DE/DX = 0.0 ! ! A6 A(11,1,17) 111.5947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0923 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.8244 -DE/DX = 0.0 ! ! A9 A(1,2,18) 107.6894 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.1056 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0136 -DE/DX = 0.0 ! ! A12 A(8,2,18) 111.0699 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.0621 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.9453 -DE/DX = 0.0 ! ! A15 A(2,3,19) 109.1753 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.4331 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.1789 -DE/DX = 0.0 ! ! A18 A(9,3,19) 111.0037 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2163 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.6502 -DE/DX = 0.0 ! ! A21 A(3,4,20) 105.2779 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.9838 -DE/DX = 0.0 ! ! A23 A(5,4,20) 106.4066 -DE/DX = 0.0 ! ! A24 A(10,4,20) 111.0357 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.6466 -DE/DX = 0.0 ! ! A26 A(4,5,11) 108.69 -DE/DX = 0.0 ! ! A27 A(4,5,21) 108.4314 -DE/DX = 0.0 ! ! A28 A(6,5,11) 113.7881 -DE/DX = 0.0 ! ! A29 A(6,5,21) 106.0159 -DE/DX = 0.0 ! ! A30 A(11,5,21) 103.3896 -DE/DX = 0.0 ! ! A31 A(5,6,12) 106.9481 -DE/DX = 0.0 ! ! A32 A(5,6,22) 107.7184 -DE/DX = 0.0 ! ! A33 A(5,6,23) 111.1378 -DE/DX = 0.0 ! ! A34 A(12,6,22) 111.8506 -DE/DX = 0.0 ! ! A35 A(12,6,23) 111.8578 -DE/DX = 0.0 ! ! A36 A(22,6,23) 107.2916 -DE/DX = 0.0 ! ! A37 A(1,7,13) 124.9073 -DE/DX = 0.0 ! ! A38 A(2,8,24) 106.86 -DE/DX = 0.0 ! ! A39 A(3,9,25) 108.0107 -DE/DX = 0.0 ! ! A40 A(4,10,26) 107.5708 -DE/DX = 0.0 ! ! A41 A(1,11,5) 115.3776 -DE/DX = 0.0 ! ! A42 A(6,12,27) 107.6301 -DE/DX = 0.0 ! ! A43 A(7,13,14) 113.5864 -DE/DX = 0.0 ! ! A44 A(7,13,15) 104.9091 -DE/DX = 0.0 ! ! A45 A(7,13,16) 102.1643 -DE/DX = 0.0 ! ! A46 A(14,13,15) 113.8844 -DE/DX = 0.0 ! ! A47 A(14,13,16) 116.8036 -DE/DX = 0.0 ! ! A48 A(15,13,16) 104.048 -DE/DX = 0.0 ! ! A49 A(13,15,28) 108.5067 -DE/DX = 0.0 ! ! A50 A(13,16,29) 110.4081 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -171.1098 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -51.581 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) 70.7091 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -54.6015 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 64.9273 -DE/DX = 0.0 ! ! D6 D(11,1,2,18) -172.7826 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 71.2611 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -169.2101 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) -46.92 -DE/DX = 0.0 ! ! D10 D(2,1,7,13) -168.5398 -DE/DX = 0.0 ! ! D11 D(11,1,7,13) 70.6682 -DE/DX = 0.0 ! ! D12 D(17,1,7,13) -50.008 -DE/DX = 0.0 ! ! D13 D(2,1,11,5) 58.1131 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) 173.9468 -DE/DX = 0.0 ! ! D15 D(17,1,11,5) -67.0668 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 52.8281 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -67.1628 -DE/DX = 0.0 ! ! D18 D(1,2,3,19) 170.8389 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -68.9794 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 171.0297 -DE/DX = 0.0 ! ! D21 D(8,2,3,19) 49.0315 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) 170.1748 -DE/DX = 0.0 ! ! D23 D(18,2,3,9) 50.1839 -DE/DX = 0.0 ! ! D24 D(18,2,3,19) -71.8144 -DE/DX = 0.0 ! ! D25 D(1,2,8,24) 40.2085 -DE/DX = 0.0 ! ! D26 D(3,2,8,24) 160.3167 -DE/DX = 0.0 ! ! D27 D(18,2,8,24) -80.1264 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.2181 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 179.1196 -DE/DX = 0.0 ! ! D30 D(2,3,4,20) 60.1126 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 65.0884 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -60.5739 -DE/DX = 0.0 ! ! D33 D(9,3,4,20) -179.5808 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -173.8539 -DE/DX = 0.0 ! ! D35 D(19,3,4,10) 60.4838 -DE/DX = 0.0 ! ! D36 D(19,3,4,20) -58.5231 -DE/DX = 0.0 ! ! D37 D(2,3,9,25) -80.6706 -DE/DX = 0.0 ! ! D38 D(4,3,9,25) 159.564 -DE/DX = 0.0 ! ! D39 D(19,3,9,25) 40.2343 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -74.4707 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 54.9316 -DE/DX = 0.0 ! ! D42 D(3,4,5,21) 166.6732 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) 48.79 -DE/DX = 0.0 ! ! D44 D(10,4,5,11) 178.1924 -DE/DX = 0.0 ! ! D45 D(10,4,5,21) -70.0661 -DE/DX = 0.0 ! ! D46 D(20,4,5,6) 170.8859 -DE/DX = 0.0 ! ! D47 D(20,4,5,11) -59.7118 -DE/DX = 0.0 ! ! D48 D(20,4,5,21) 52.0297 -DE/DX = 0.0 ! ! D49 D(3,4,10,26) -165.2905 -DE/DX = 0.0 ! ! D50 D(5,4,10,26) 69.4961 -DE/DX = 0.0 ! ! D51 D(20,4,10,26) -49.9649 -DE/DX = 0.0 ! ! D52 D(4,5,6,12) -161.1464 -DE/DX = 0.0 ! ! D53 D(4,5,6,22) -40.7603 -DE/DX = 0.0 ! ! D54 D(4,5,6,23) 76.5025 -DE/DX = 0.0 ! ! D55 D(11,5,6,12) 71.9758 -DE/DX = 0.0 ! ! D56 D(11,5,6,22) -167.638 -DE/DX = 0.0 ! ! D57 D(11,5,6,23) -50.3752 -DE/DX = 0.0 ! ! D58 D(21,5,6,12) -40.9676 -DE/DX = 0.0 ! ! D59 D(21,5,6,22) 79.4186 -DE/DX = 0.0 ! ! D60 D(21,5,6,23) -163.3187 -DE/DX = 0.0 ! ! D61 D(4,5,11,1) -56.288 -DE/DX = 0.0 ! ! D62 D(6,5,11,1) 74.137 -DE/DX = 0.0 ! ! D63 D(21,5,11,1) -171.3515 -DE/DX = 0.0 ! ! D64 D(5,6,12,27) -174.2659 -DE/DX = 0.0 ! ! D65 D(22,6,12,27) 68.0249 -DE/DX = 0.0 ! ! D66 D(23,6,12,27) -52.3665 -DE/DX = 0.0 ! ! D67 D(1,7,13,14) 153.193 -DE/DX = 0.0 ! ! D68 D(1,7,13,15) 28.2026 -DE/DX = 0.0 ! ! D69 D(1,7,13,16) -80.1192 -DE/DX = 0.0 ! ! D70 D(7,13,15,28) 110.3578 -DE/DX = 0.0 ! ! D71 D(14,13,15,28) -14.4448 -DE/DX = 0.0 ! ! D72 D(16,13,15,28) -142.7004 -DE/DX = 0.0 ! ! D73 D(7,13,16,29) -160.4483 -DE/DX = 0.0 ! ! D74 D(14,13,16,29) -35.8725 -DE/DX = 0.0 ! ! D75 D(15,13,16,29) 90.5711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537294 0.000000 3 C 2.506660 1.539936 0.000000 4 C 2.849707 2.498391 1.527706 0.000000 5 C 2.400990 2.938050 2.552212 1.546881 0.000000 6 C 3.105795 3.816553 3.258053 2.602510 1.527859 7 O 1.430235 2.365278 3.723361 4.094002 3.608225 8 O 2.444152 1.412737 2.391527 2.938890 3.560333 9 O 2.965668 2.430267 1.426805 2.412485 2.988650 10 O 4.171415 3.745263 2.396323 1.421208 2.475789 11 O 1.401254 2.454530 2.886164 2.427383 1.439522 12 O 3.851269 4.894483 4.578377 3.772053 2.373840 13 P 2.698032 3.927723 5.183611 5.390881 4.537573 14 O 3.893762 4.842706 6.254658 6.648684 5.942983 15 O 2.949635 4.354206 5.319558 5.539799 4.485986 16 O 3.297117 4.599824 5.658384 5.426660 4.365522 17 H 1.095386 2.175501 2.841775 3.339006 2.749461 18 H 2.147833 1.103905 2.167410 3.449187 3.890485 19 H 3.454764 2.164914 1.097717 2.141322 3.483625 20 H 3.146759 2.662024 2.103283 1.098102 2.135003 21 H 3.266797 3.843543 3.471434 2.160306 1.096255 22 H 3.971309 4.368932 3.434653 2.690562 2.136331 23 H 2.814435 3.538211 3.127269 3.007784 2.178143 24 H 2.451602 1.933588 3.209027 3.646027 3.938445 25 H 3.534384 2.753520 1.956820 3.225764 3.927828 26 H 4.715090 4.425609 3.223407 1.947489 2.708076 27 H 4.485654 5.535304 5.171536 4.511848 3.217987 28 H 3.612439 4.867983 5.887196 6.287863 5.329615 29 H 4.239374 5.541387 6.627154 6.381851 5.273766 6 7 8 9 10 6 C 0.000000 7 O 4.379984 0.000000 8 O 4.782147 2.713924 0.000000 9 O 2.975828 4.284846 3.638607 0.000000 10 O 2.978119 5.481623 4.198547 2.807086 0.000000 11 O 2.486130 2.272980 2.963771 3.482710 3.702342 12 O 1.425216 4.852773 5.746684 4.363369 4.155081 13 P 5.036486 1.611294 4.293064 5.536931 6.733115 14 O 6.463701 2.584355 5.041971 6.621880 8.022575 15 O 4.465914 2.564368 5.144588 5.259767 6.713737 16 O 5.009798 2.503176 4.724178 6.180047 6.723633 17 H 2.877586 2.064987 3.374862 2.741101 4.463848 18 H 4.515155 2.673221 2.082247 2.605742 4.548683 19 H 4.246094 4.505365 2.554573 2.088903 2.630825 20 H 3.494821 4.115585 2.528745 3.321933 2.084715 21 H 2.111958 4.260384 4.182763 4.017230 2.803648 22 H 1.098908 5.324840 5.305639 3.017246 2.499160 23 H 1.096310 4.090332 4.732086 2.491194 3.501271 24 H 5.162953 2.185504 0.972584 4.339817 4.991145 25 H 3.908686 4.702659 3.922116 0.968803 3.542251 26 H 3.302463 5.950499 4.690180 3.739350 0.969873 27 H 1.950788 5.482974 6.513448 4.707303 4.753403 28 H 5.214855 3.126678 5.703829 5.707456 7.444794 29 H 5.835967 3.351559 5.624929 7.116301 7.660475 11 12 13 14 15 11 O 0.000000 12 O 2.975359 0.000000 13 P 3.157957 5.093071 0.000000 14 O 4.545079 6.549456 1.476190 0.000000 15 O 3.397012 4.381660 1.622977 2.598710 0.000000 16 O 3.040231 4.754478 1.605956 2.626078 2.545288 17 H 2.072003 3.614146 2.897473 4.065720 2.548272 18 H 3.366380 5.615493 4.133569 4.804919 4.468671 19 H 3.850352 5.587275 6.051114 7.006899 6.315883 20 H 2.625800 4.469070 5.464414 6.642052 5.912509 21 H 2.001219 2.417241 5.025515 6.449282 5.070612 22 H 3.390063 2.098730 6.098781 7.511099 5.529560 23 H 2.707744 2.096800 4.728405 6.066898 3.967187 24 H 3.005824 5.949662 3.652675 4.259683 4.741191 25 H 4.282058 5.275552 5.986634 6.919238 5.726837 26 H 3.986960 4.230737 7.123221 8.453301 7.162178 27 H 3.801464 0.968579 5.601559 7.010292 4.638984 28 H 4.269379 5.183093 2.140086 2.580435 0.971888 29 H 3.989585 5.424027 2.147575 2.726805 2.967672 16 17 18 19 20 16 O 0.000000 17 H 3.721236 0.000000 18 H 5.126283 2.400453 0.000000 19 H 6.543219 3.856251 2.568467 0.000000 20 H 5.350969 3.909591 3.700623 2.391578 0.000000 21 H 4.496043 3.714833 4.865072 4.268785 2.387310 22 H 6.071954 3.757084 5.046982 4.251579 3.665950 23 H 5.037120 2.236584 3.997306 4.159318 3.968402 24 H 4.086811 3.440138 2.444129 3.502118 3.203215 25 H 6.807660 3.256471 2.556557 2.225093 4.016774 26 H 6.897925 5.096793 5.327598 3.434590 2.265071 27 H 5.383105 4.037570 6.136343 6.181980 5.308591 28 H 3.308966 3.082243 4.771809 6.841155 6.694641 29 H 0.971854 4.584057 6.011268 7.509689 6.287342 21 22 23 24 25 21 H 0.000000 22 H 2.546987 0.000000 23 H 3.028813 1.767959 0.000000 24 H 4.485195 5.834090 5.090082 0.000000 25 H 4.961084 3.914753 3.307352 4.636936 0.000000 26 H 2.638718 2.794456 4.049490 5.418547 4.505435 27 H 3.354627 2.390467 2.294202 6.727336 5.554402 28 H 5.984210 6.237880 4.575072 5.278726 6.043386 29 H 5.327807 6.906410 5.860230 4.924802 7.731080 26 27 28 29 26 H 0.000000 27 H 4.885809 0.000000 28 H 7.961482 5.327348 0.000000 29 H 7.798835 5.983540 3.577079 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 6 0 0.181873 -0.463873 0.265963 2 6 0 -0.682700 -1.733722 0.323159 3 6 0 -2.164164 -1.329645 0.438873 4 6 0 -2.502908 -0.349006 -0.682504 5 6 0 -1.563988 0.880320 -0.687907 6 6 0 -1.815852 1.909630 0.412747 7 8 0 1.502945 -0.910746 -0.051284 8 8 0 -0.532608 -2.524037 -0.838176 9 8 0 -2.401980 -0.708096 1.700971 10 8 0 -3.876240 0.002061 -0.579812 11 8 0 -0.201566 0.419915 -0.751586 12 8 0 -1.194474 3.122988 -0.003059 13 15 0 2.829156 0.000705 0.030515 14 8 0 4.063377 -0.772545 0.271180 15 8 0 2.508985 1.101681 1.179165 16 8 0 2.752264 0.833845 -1.340273 17 1 0 0.198061 0.029696 1.243714 18 1 0 -0.391928 -2.297062 1.226877 19 1 0 -2.791908 -2.221603 0.315053 20 1 0 -2.304274 -0.895094 -1.614255 21 1 0 -1.696407 1.413422 -1.636613 22 1 0 -2.903406 2.023489 0.521653 23 1 0 -1.426562 1.561123 1.376537 24 1 0 0.411236 -2.505271 -1.072111 25 1 0 -2.500913 -1.406598 2.364963 26 1 0 -4.133204 0.425978 -1.413429 27 1 0 -1.268805 3.755662 0.726559 28 1 0 3.065233 0.910897 1.952958 29 1 0 3.626365 1.192038 -1.568630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782952 0.3200331 0.2671016 ********************************************************************** 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 -- -77.25292 -19.19550 -19.19502 -19.19196 -19.16124 Alpha occ. eigenvalues -- -19.15979 -19.15456 -19.15148 -19.13690 -19.11600 Alpha occ. eigenvalues -- -10.30408 -10.24746 -10.24630 -10.24131 -10.24015 Alpha occ. eigenvalues -- -10.22249 -6.69785 -4.86214 -4.86139 -4.85974 Alpha occ. eigenvalues -- -1.11310 -1.07346 -1.04366 -1.04240 -1.02801 Alpha occ. eigenvalues -- -1.02222 -1.02004 -1.00642 -0.96613 -0.78480 Alpha occ. eigenvalues -- -0.77339 -0.70696 -0.66418 -0.63635 -0.62355 Alpha occ. eigenvalues -- -0.57027 -0.56169 -0.55475 -0.53399 -0.53004 Alpha occ. eigenvalues -- -0.51147 -0.50486 -0.49248 -0.47886 -0.46756 Alpha occ. eigenvalues -- -0.44874 -0.43773 -0.43138 -0.42126 -0.41183 Alpha occ. eigenvalues -- -0.40397 -0.38825 -0.38315 -0.37305 -0.36517 Alpha occ. eigenvalues -- -0.36364 -0.35593 -0.34838 -0.34220 -0.33268 Alpha occ. eigenvalues -- -0.31484 -0.30321 -0.29755 -0.29604 -0.27952 Alpha occ. eigenvalues -- -0.27283 -0.25959 -0.25218 Alpha virt. eigenvalues -- 0.02676 0.04567 0.06564 0.07189 0.07959 Alpha virt. eigenvalues -- 0.08406 0.10359 0.11302 0.12631 0.13667 Alpha virt. eigenvalues -- 0.14528 0.15244 0.15839 0.16391 0.17275 Alpha virt. eigenvalues -- 0.17773 0.18603 0.19377 0.19846 0.20358 Alpha virt. eigenvalues -- 0.21774 0.22153 0.23532 0.24860 0.27030 Alpha virt. eigenvalues -- 0.28957 0.30085 0.30762 0.32827 0.34080 Alpha virt. eigenvalues -- 0.35608 0.36386 0.40071 0.51513 0.52385 Alpha virt. eigenvalues -- 0.54397 0.56467 0.57026 0.57846 0.58131 Alpha virt. eigenvalues -- 0.59397 0.61062 0.62261 0.64008 0.65151 Alpha virt. eigenvalues -- 0.68059 0.68626 0.70529 0.71176 0.73116 Alpha virt. eigenvalues -- 0.74745 0.76417 0.76757 0.77671 0.78546 Alpha virt. eigenvalues -- 0.80632 0.81317 0.82769 0.83718 0.85301 Alpha virt. eigenvalues -- 0.86433 0.86800 0.87683 0.87917 0.90131 Alpha virt. eigenvalues -- 0.91228 0.91863 0.93237 0.93672 0.93964 Alpha virt. eigenvalues -- 0.95823 0.97102 0.97848 0.98300 0.99605 Alpha virt. eigenvalues -- 0.99804 1.01041 1.02639 1.03431 1.05624 Alpha virt. eigenvalues -- 1.05883 1.06523 1.08558 1.10187 1.11375 Alpha virt. eigenvalues -- 1.12214 1.14205 1.16794 1.17052 1.19068 Alpha virt. eigenvalues -- 1.19867 1.23567 1.24121 1.25368 1.25998 Alpha virt. eigenvalues -- 1.28014 1.30721 1.33485 1.35590 1.36869 Alpha virt. eigenvalues -- 1.39180 1.40548 1.44099 1.44375 1.46514 Alpha virt. eigenvalues -- 1.48875 1.51231 1.54831 1.56637 1.60368 Alpha virt. eigenvalues -- 1.61488 1.62778 1.64115 1.65292 1.69029 Alpha virt. eigenvalues -- 1.69688 1.70243 1.72100 1.72746 1.73551 Alpha virt. eigenvalues -- 1.74598 1.76805 1.77555 1.78466 1.80334 Alpha virt. eigenvalues -- 1.81100 1.82005 1.82720 1.84917 1.85241 Alpha virt. eigenvalues -- 1.87151 1.88890 1.90866 1.93313 1.94160 Alpha virt. eigenvalues -- 1.95164 1.96955 1.98831 2.01517 2.04316 Alpha virt. eigenvalues -- 2.05619 2.07087 2.08238 2.10411 2.12004 Alpha virt. eigenvalues -- 2.12579 2.14151 2.14976 2.16588 2.17433 Alpha virt. eigenvalues -- 2.17812 2.19968 2.24438 2.26139 2.28600 Alpha virt. eigenvalues -- 2.30347 2.36021 2.36601 2.38105 2.39863 Alpha virt. eigenvalues -- 2.41516 2.43591 2.44572 2.47211 2.48353 Alpha virt. eigenvalues -- 2.49558 2.52747 2.54024 2.54752 2.58518 Alpha virt. eigenvalues -- 2.62259 2.65380 2.67440 2.69585 2.74239 Alpha virt. eigenvalues -- 2.76746 2.79397 2.81064 2.84650 2.88725 Alpha virt. eigenvalues -- 2.91437 2.93733 2.95570 2.97587 3.06786 Alpha virt. eigenvalues -- 3.09431 3.49564 3.67728 3.71224 3.77640 Alpha virt. eigenvalues -- 3.79604 3.84412 3.92955 3.94347 3.98624 Alpha virt. eigenvalues -- 4.15816 4.30687 4.32676 4.47087 4.62557 Alpha virt. eigenvalues -- 4.68587 4.78496 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.362537 2 C 0.107937 3 C 0.077752 4 C 0.107744 5 C 0.091788 6 C -0.047864 7 O -0.555126 8 O -0.641274 9 O -0.625607 10 O -0.623916 11 O -0.483608 12 O -0.621011 13 P 1.147165 14 O -0.541852 15 O -0.651460 16 O -0.614623 17 H 0.149274 18 H 0.117731 19 H 0.151275 20 H 0.160524 21 H 0.151655 22 H 0.143001 23 H 0.143947 24 H 0.419753 25 H 0.401317 26 H 0.397002 27 H 0.392078 28 H 0.441253 29 H 0.442609 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.511811 2 C 0.225668 3 C 0.229027 4 C 0.268268 5 C 0.243443 6 C 0.239084 7 O -0.555126 8 O -0.221521 9 O -0.224290 10 O -0.226915 11 O -0.483608 12 O -0.228933 13 P 1.147165 14 O -0.541852 15 O -0.210207 16 O -0.172014 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): = 4134.6412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2992 Y= 1.4135 Z= 2.0971 Tot= 2.8432 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13O9P1\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_D_galactose_1_phosphate_3734\ \0,1\C,0.2630095133,-0.4484834422,0.2206366761\C,1.7978197776,-0.52170 68459,0.2682702143\C,2.3733227196,0.1442403342,-0.995341498\C,1.782182 927,1.5461206446,-1.1337997574\C,0.2353834249,1.5308200413,-1.13816659 36\C,-0.4173399127,1.0289251722,-2.4251815472\O,-0.1841263672,-0.88811 71146,1.5060800125\O,2.3209348611,0.1500774642,1.395604127\O,2.0389990 746,-0.6278610161,-2.1476692267\O,2.3343463935,2.1599843595,-2.2905713 012\O,-0.2225874141,0.8544413166,0.0471593026\O,-1.7649102091,1.492830 7857,-2.41585984\P,-1.7107816922,-1.2433081536,1.8794850446\O,-1.83802 21497,-2.2200077701,2.9790325841\O,-2.3786348267,-1.734046047,0.484063 1025\O,-2.3461178883,0.210965574,2.1255145755\H,-0.1267763234,-1.12912 98376,-0.5439922922\H,2.0827252606,-1.5881957369,0.274258586\H,3.46156 97539,0.2404818259,-0.8883883966\H,2.0845179665,2.0789378927,-0.222466 9661\H,-0.121789585,2.5577973416,-0.9984486044\H,0.1510224281,1.440383 8171,-3.2709146736\H,-0.3622886912,-0.0636868301,-2.4963430094\H,1.732 1738023,-0.052201346,2.1428415333\H,2.6639725887,-1.3658676567,-2.2054 000917\H,2.1409707279,3.1089831284,-2.2389904686\H,-2.214063365,1.1047 406982,-3.181230382\H,-2.5526831144,-2.6883316404,0.5441653759\H,-3.16 29485576,0.1400748056,2.6473020663\\Version=IA64L-G03RevC.02\State=1-A \HF=-1254.8419577\RMSD=3.535e-09\RMSF=5.822e-06\Dipole=-0.1227899,-0.3 048329,-1.0692455\PG=C01 [X(C6H13O9P1)]\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 55 minutes 17.8 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:31:33 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14676.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21585. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------------- alpha_D_galactose_1_phosphate_3734 ---------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.2630095133,-0.4484834422,0.2206366761 C,0,1.7978197776,-0.5217068459,0.2682702143 C,0,2.3733227196,0.1442403342,-0.995341498 C,0,1.782182927,1.5461206446,-1.1337997574 C,0,0.2353834249,1.5308200413,-1.1381665936 C,0,-0.4173399127,1.0289251722,-2.4251815472 O,0,-0.1841263672,-0.8881171146,1.5060800125 O,0,2.3209348611,0.1500774642,1.395604127 O,0,2.0389990746,-0.6278610161,-2.1476692267 O,0,2.3343463935,2.1599843595,-2.2905713012 O,0,-0.2225874141,0.8544413166,0.0471593026 O,0,-1.7649102091,1.4928307857,-2.41585984 P,0,-1.7107816922,-1.2433081536,1.8794850446 O,0,-1.8380221497,-2.2200077701,2.9790325841 O,0,-2.3786348267,-1.734046047,0.4840631025 O,0,-2.3461178883,0.210965574,2.1255145755 H,0,-0.1267763234,-1.1291298376,-0.5439922922 H,0,2.0827252606,-1.5881957369,0.274258586 H,0,3.4615697539,0.2404818259,-0.8883883966 H,0,2.0845179665,2.0789378927,-0.2224669661 H,0,-0.121789585,2.5577973416,-0.9984486044 H,0,0.1510224281,1.4403838171,-3.2709146736 H,0,-0.3622886912,-0.0636868301,-2.4963430094 H,0,1.7321738023,-0.052201346,2.1428415333 H,0,2.6639725887,-1.3658676567,-2.2054000917 H,0,2.1409707279,3.1089831284,-2.2389904686 H,0,-2.214063365,1.1047406982,-3.181230382 H,0,-2.5526831144,-2.6883316404,0.5441653759 H,0,-3.1629485576,0.1400748056,2.6473020663 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537294 0.000000 3 C 2.506660 1.539936 0.000000 4 C 2.849707 2.498391 1.527706 0.000000 5 C 2.400990 2.938050 2.552212 1.546881 0.000000 6 C 3.105795 3.816553 3.258053 2.602510 1.527859 7 O 1.430235 2.365278 3.723361 4.094002 3.608225 8 O 2.444152 1.412737 2.391527 2.938890 3.560333 9 O 2.965668 2.430267 1.426805 2.412485 2.988650 10 O 4.171415 3.745263 2.396323 1.421208 2.475789 11 O 1.401254 2.454530 2.886164 2.427383 1.439522 12 O 3.851269 4.894483 4.578377 3.772053 2.373840 13 P 2.698032 3.927723 5.183611 5.390881 4.537573 14 O 3.893762 4.842706 6.254658 6.648684 5.942983 15 O 2.949635 4.354206 5.319558 5.539799 4.485986 16 O 3.297117 4.599824 5.658384 5.426660 4.365522 17 H 1.095386 2.175501 2.841775 3.339006 2.749461 18 H 2.147833 1.103905 2.167410 3.449187 3.890485 19 H 3.454764 2.164914 1.097717 2.141322 3.483625 20 H 3.146759 2.662024 2.103283 1.098102 2.135003 21 H 3.266797 3.843543 3.471434 2.160306 1.096255 22 H 3.971309 4.368932 3.434653 2.690562 2.136331 23 H 2.814435 3.538211 3.127269 3.007784 2.178143 24 H 2.451602 1.933588 3.209027 3.646027 3.938445 25 H 3.534384 2.753520 1.956820 3.225764 3.927828 26 H 4.715090 4.425609 3.223407 1.947489 2.708076 27 H 4.485654 5.535304 5.171536 4.511848 3.217987 28 H 3.612439 4.867983 5.887196 6.287863 5.329615 29 H 4.239374 5.541387 6.627154 6.381851 5.273766 6 7 8 9 10 6 C 0.000000 7 O 4.379984 0.000000 8 O 4.782147 2.713924 0.000000 9 O 2.975828 4.284846 3.638607 0.000000 10 O 2.978119 5.481623 4.198547 2.807086 0.000000 11 O 2.486130 2.272980 2.963771 3.482710 3.702342 12 O 1.425216 4.852773 5.746684 4.363369 4.155081 13 P 5.036486 1.611294 4.293064 5.536931 6.733115 14 O 6.463701 2.584355 5.041971 6.621880 8.022575 15 O 4.465914 2.564368 5.144588 5.259767 6.713737 16 O 5.009798 2.503176 4.724178 6.180047 6.723633 17 H 2.877586 2.064987 3.374862 2.741101 4.463848 18 H 4.515155 2.673221 2.082247 2.605742 4.548683 19 H 4.246094 4.505365 2.554573 2.088903 2.630825 20 H 3.494821 4.115585 2.528745 3.321933 2.084715 21 H 2.111958 4.260384 4.182763 4.017230 2.803648 22 H 1.098908 5.324840 5.305639 3.017246 2.499160 23 H 1.096310 4.090332 4.732086 2.491194 3.501271 24 H 5.162953 2.185504 0.972584 4.339817 4.991145 25 H 3.908686 4.702659 3.922116 0.968803 3.542251 26 H 3.302463 5.950499 4.690180 3.739350 0.969873 27 H 1.950788 5.482974 6.513448 4.707303 4.753403 28 H 5.214855 3.126678 5.703829 5.707456 7.444794 29 H 5.835967 3.351559 5.624929 7.116301 7.660475 11 12 13 14 15 11 O 0.000000 12 O 2.975359 0.000000 13 P 3.157957 5.093071 0.000000 14 O 4.545079 6.549456 1.476190 0.000000 15 O 3.397012 4.381660 1.622977 2.598710 0.000000 16 O 3.040231 4.754478 1.605956 2.626078 2.545288 17 H 2.072003 3.614146 2.897473 4.065720 2.548272 18 H 3.366380 5.615493 4.133569 4.804919 4.468671 19 H 3.850352 5.587275 6.051114 7.006899 6.315883 20 H 2.625800 4.469070 5.464414 6.642052 5.912509 21 H 2.001219 2.417241 5.025515 6.449282 5.070612 22 H 3.390063 2.098730 6.098781 7.511099 5.529560 23 H 2.707744 2.096800 4.728405 6.066898 3.967187 24 H 3.005824 5.949662 3.652675 4.259683 4.741191 25 H 4.282058 5.275552 5.986634 6.919238 5.726837 26 H 3.986960 4.230737 7.123221 8.453301 7.162178 27 H 3.801464 0.968579 5.601559 7.010292 4.638984 28 H 4.269379 5.183093 2.140086 2.580435 0.971888 29 H 3.989585 5.424027 2.147575 2.726805 2.967672 16 17 18 19 20 16 O 0.000000 17 H 3.721236 0.000000 18 H 5.126283 2.400453 0.000000 19 H 6.543219 3.856251 2.568467 0.000000 20 H 5.350969 3.909591 3.700623 2.391578 0.000000 21 H 4.496043 3.714833 4.865072 4.268785 2.387310 22 H 6.071954 3.757084 5.046982 4.251579 3.665950 23 H 5.037120 2.236584 3.997306 4.159318 3.968402 24 H 4.086811 3.440138 2.444129 3.502118 3.203215 25 H 6.807660 3.256471 2.556557 2.225093 4.016774 26 H 6.897925 5.096793 5.327598 3.434590 2.265071 27 H 5.383105 4.037570 6.136343 6.181980 5.308591 28 H 3.308966 3.082243 4.771809 6.841155 6.694641 29 H 0.971854 4.584057 6.011268 7.509689 6.287342 21 22 23 24 25 21 H 0.000000 22 H 2.546987 0.000000 23 H 3.028813 1.767959 0.000000 24 H 4.485195 5.834090 5.090082 0.000000 25 H 4.961084 3.914753 3.307352 4.636936 0.000000 26 H 2.638718 2.794456 4.049490 5.418547 4.505435 27 H 3.354627 2.390467 2.294202 6.727336 5.554402 28 H 5.984210 6.237880 4.575072 5.278726 6.043386 29 H 5.327807 6.906410 5.860230 4.924802 7.731080 26 27 28 29 26 H 0.000000 27 H 4.885809 0.000000 28 H 7.961482 5.327348 0.000000 29 H 7.798835 5.983540 3.577079 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 6 0 0.181873 -0.463873 0.265963 2 6 0 -0.682700 -1.733722 0.323159 3 6 0 -2.164164 -1.329645 0.438873 4 6 0 -2.502908 -0.349006 -0.682504 5 6 0 -1.563988 0.880320 -0.687907 6 6 0 -1.815852 1.909630 0.412747 7 8 0 1.502945 -0.910746 -0.051284 8 8 0 -0.532608 -2.524037 -0.838176 9 8 0 -2.401980 -0.708096 1.700971 10 8 0 -3.876240 0.002061 -0.579812 11 8 0 -0.201566 0.419915 -0.751586 12 8 0 -1.194474 3.122988 -0.003059 13 15 0 2.829156 0.000705 0.030515 14 8 0 4.063377 -0.772545 0.271180 15 8 0 2.508985 1.101681 1.179165 16 8 0 2.752264 0.833845 -1.340273 17 1 0 0.198061 0.029696 1.243714 18 1 0 -0.391928 -2.297062 1.226877 19 1 0 -2.791908 -2.221603 0.315053 20 1 0 -2.304274 -0.895094 -1.614255 21 1 0 -1.696407 1.413422 -1.636613 22 1 0 -2.903406 2.023489 0.521653 23 1 0 -1.426562 1.561123 1.376537 24 1 0 0.411236 -2.505271 -1.072111 25 1 0 -2.500913 -1.406598 2.364963 26 1 0 -4.133204 0.425978 -1.413429 27 1 0 -1.268805 3.755662 0.726559 28 1 0 3.065233 0.910897 1.952958 29 1 0 3.626365 1.192038 -1.568630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782952 0.3200331 0.2671016 219 basis functions, 336 primitive gaussians, 219 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1485.4009942193 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) = -1247.23036441 A.U. after 12 cycles Convg = 0.2504D-08 -V/T = 2.0086 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 C Isotropic = 118.6175 Anisotropy = 33.4000 XX= 136.0332 YX= -9.7644 ZX= -1.4972 XY= -11.9905 YY= 116.3894 ZY= -11.7118 XZ= -5.4459 YZ= -7.6700 ZZ= 103.4300 Eigenvalues: 96.4435 118.5249 140.8842 2 C Isotropic = 139.2457 Anisotropy = 31.6095 XX= 131.7087 YX= -10.7931 ZX= -11.4869 XY= -3.2959 YY= 135.7524 ZY= 12.0447 XZ= 2.6258 YZ= 15.0055 ZZ= 150.2759 Eigenvalues: 124.9056 132.5128 160.3187 3 C Isotropic = 138.8576 Anisotropy = 40.3089 XX= 131.2031 YX= -14.2647 ZX= -7.0015 XY= -5.9044 YY= 129.2642 ZY= 19.4002 XZ= 2.1762 YZ= 14.7981 ZZ= 156.1055 Eigenvalues: 116.3464 134.4961 165.7302 4 C Isotropic = 146.0240 Anisotropy = 44.9192 XX= 172.0207 YX= -10.1598 ZX= 2.9762 XY= -10.3119 YY= 139.0334 ZY= 1.0741 XZ= -16.4102 YZ= 3.6357 ZZ= 127.0179 Eigenvalues: 125.9693 136.1325 175.9701 5 C Isotropic = 131.9583 Anisotropy = 39.9167 XX= 156.2328 YX= -14.8327 ZX= 0.5961 XY= -1.6374 YY= 127.9268 ZY= 11.4782 XZ= -0.1856 YZ= 7.3921 ZZ= 111.7155 Eigenvalues: 107.1027 130.2028 158.5695 6 C Isotropic = 151.9933 Anisotropy = 59.3797 XX= 143.1305 YX= 19.7944 ZX= -8.5008 XY= 20.3791 YY= 180.3626 ZY= -7.7222 XZ= -6.5441 YZ= -11.9142 ZZ= 132.4870 Eigenvalues: 128.5835 135.8167 191.5798 7 O Isotropic = 251.1989 Anisotropy = 49.2006 XX= 266.6531 YX= 22.8349 ZX= 11.3150 XY= 22.1073 YY= 253.4057 ZY= -25.3523 XZ= 19.0092 YZ= -28.7907 ZZ= 233.5380 Eigenvalues: 204.1619 265.4355 283.9994 8 O Isotropic = 325.5745 Anisotropy = 51.5887 XX= 357.5830 YX= -2.5084 ZX= -20.9039 XY= 7.1489 YY= 306.0776 ZY= -8.0853 XZ= 0.1286 YZ= 9.8913 ZZ= 313.0629 Eigenvalues: 305.6255 311.1311 359.9669 9 O Isotropic = 316.8029 Anisotropy = 86.2931 XX= 286.7169 YX= 14.3381 ZX= 3.7203 XY= 0.8262 YY= 325.3773 ZY= -54.3427 XZ= -2.2767 YZ= -29.1916 ZZ= 338.3145 Eigenvalues: 281.6314 294.4456 374.3317 10 O Isotropic = 314.5738 Anisotropy = 60.9981 XX= 301.7760 YX= 0.8215 ZX= 14.1742 XY= -10.4166 YY= 313.7316 ZY= -15.9335 XZ= 35.0597 YZ= -30.4234 ZZ= 328.2138 Eigenvalues: 284.1779 304.3043 355.2392 11 O Isotropic = 290.1799 Anisotropy = 74.1474 XX= 313.3114 YX= 3.5249 ZX= -46.5239 XY= -22.7428 YY= 269.1652 ZY= -21.6422 XZ= -25.3199 YZ= -30.3983 ZZ= 288.0631 Eigenvalues: 238.6734 292.2547 339.6115 12 O Isotropic = 320.2919 Anisotropy = 106.0386 XX= 269.6788 YX= -24.0699 ZX= 5.3475 XY= 0.8347 YY= 338.6391 ZY= 27.6468 XZ= 3.4126 YZ= 61.7491 ZZ= 352.5579 Eigenvalues: 265.6144 304.2771 390.9843 13 P Isotropic = 436.2458 Anisotropy = 209.2328 XX= 507.2386 YX= -78.4338 ZX= 22.7729 XY= -105.0030 YY= 434.1465 ZY= -33.0043 XZ= 28.5560 YZ= -20.4365 ZZ= 367.3522 Eigenvalues: 357.1489 375.8541 575.7344 14 O Isotropic = 201.1921 Anisotropy = 83.8645 XX= 227.9458 YX= -38.7269 ZX= 14.2566 XY= -36.1649 YY= 200.7863 ZY= -5.3000 XZ= 12.4050 YZ= -10.5078 ZZ= 174.8442 Eigenvalues: 171.4977 174.9768 257.1018 15 O Isotropic = 262.0395 Anisotropy = 95.8395 XX= 234.7099 YX= -30.9641 ZX= -21.2284 XY= -20.6649 YY= 269.9623 ZY= 46.7403 XZ= -3.4270 YZ= 37.5811 ZZ= 281.4462 Eigenvalues: 218.8103 241.3757 325.9325 16 O Isotropic = 255.6170 Anisotropy = 90.5670 XX= 228.1852 YX= -19.2852 ZX= 16.9044 XY= 6.5027 YY= 257.5145 ZY= -45.5819 XZ= -6.6215 YZ= -43.2020 ZZ= 281.1512 Eigenvalues: 222.6269 228.2291 315.9950 17 H Isotropic = 26.4501 Anisotropy = 4.7902 XX= 29.5835 YX= -0.2111 ZX= -0.0489 XY= 0.4030 YY= 22.8926 ZY= 0.9571 XZ= 0.7418 YZ= 2.4488 ZZ= 26.8743 Eigenvalues: 22.2635 27.4433 29.6436 18 H Isotropic = 28.7143 Anisotropy = 6.5857 XX= 26.1996 YX= -0.4539 ZX= 0.3485 XY= -1.1897 YY= 28.7069 ZY= -2.2256 XZ= -0.2244 YZ= -3.4277 ZZ= 31.2364 Eigenvalues: 25.7745 27.2636 33.1047 19 H Isotropic = 27.8781 Anisotropy = 7.5698 XX= 26.7764 YX= 2.9037 ZX= -0.6088 XY= 3.8887 YY= 30.8068 ZY= 0.9921 XZ= -0.0745 YZ= 1.9603 ZZ= 26.0511 Eigenvalues: 24.2173 26.4923 32.9246 20 H Isotropic = 27.8160 Anisotropy = 5.0422 XX= 28.0375 YX= -2.2399 ZX= 0.7402 XY= -2.4295 YY= 25.6877 ZY= 3.6708 XZ= 1.5270 YZ= 1.9769 ZZ= 29.7228 Eigenvalues: 22.9193 29.3513 31.1775 21 H Isotropic = 27.6594 Anisotropy = 6.6114 XX= 27.2056 YX= -1.4905 ZX= 2.8372 XY= -1.6488 YY= 26.6783 ZY= -2.2595 XZ= 1.0823 YZ= -3.0036 ZZ= 29.0943 Eigenvalues: 24.9332 25.9780 32.0670 22 H Isotropic = 28.0332 Anisotropy = 6.5303 XX= 31.7469 YX= -0.3572 ZX= -2.2699 XY= 2.2361 YY= 30.0814 ZY= 1.9241 XZ= -2.1700 YZ= 1.6066 ZZ= 22.2711 Eigenvalues: 21.3501 30.3627 32.3867 23 H Isotropic = 27.4884 Anisotropy = 5.3521 XX= 23.3538 YX= 0.8286 ZX= -0.6953 XY= -0.4505 YY= 30.6034 ZY= -1.5960 XZ= 0.8226 YZ= -0.5448 ZZ= 28.5080 Eigenvalues: 23.3472 28.0616 31.0564 24 H Isotropic = 30.3524 Anisotropy = 18.3356 XX= 40.6413 YX= -0.2488 ZX= -5.9378 XY= 0.5527 YY= 26.8211 ZY= 6.6633 XZ= -5.5941 YZ= 4.8826 ZZ= 23.5947 Eigenvalues: 18.1964 30.2846 42.5761 25 H Isotropic = 32.5120 Anisotropy = 21.4015 XX= 24.8133 YX= 1.3786 ZX= -4.4457 XY= 2.1381 YY= 33.0461 ZY= -8.6250 XZ= -4.4155 YZ= -9.0398 ZZ= 39.6767 Eigenvalues: 23.5065 27.2500 46.7797 26 H Isotropic = 32.4690 Anisotropy = 19.9492 XX= 34.0465 YX= -3.6770 ZX= 7.1426 XY= -3.4843 YY= 26.9055 ZY= -7.0680 XZ= 7.4143 YZ= -6.9449 ZZ= 36.4550 Eigenvalues: 23.1936 28.4450 45.7685 27 H Isotropic = 32.9816 Anisotropy = 20.8226 XX= 24.2781 YX= 1.3235 ZX= -1.3225 XY= 1.2823 YY= 40.1500 ZY= 9.3030 XZ= -1.6380 YZ= 8.9027 ZZ= 34.5167 Eigenvalues: 23.4005 28.6810 46.8633 28 H Isotropic = 29.4866 Anisotropy = 18.2875 XX= 27.5776 YX= 0.2730 ZX= 7.6477 XY= 0.2486 YY= 23.5570 ZY= 1.2084 XZ= 7.7214 YZ= 1.9680 ZZ= 37.3251 Eigenvalues: 22.8543 23.9271 41.6783 29 H Isotropic = 29.0396 Anisotropy = 19.8977 XX= 33.6151 YX= 6.7386 ZX= -6.7835 XY= 6.8946 YY= 26.1176 ZY= -5.2565 XZ= -6.3952 YZ= -5.1471 ZZ= 27.3862 Eigenvalues: 21.3706 23.4435 42.3048 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 -- -76.92804 -19.16422 -19.15391 -19.14917 -19.13140 Alpha occ. eigenvalues -- -19.11882 -19.11347 -19.10795 -19.09064 -19.06842 Alpha occ. eigenvalues -- -10.29449 -10.23505 -10.23282 -10.22951 -10.22860 Alpha occ. eigenvalues -- -10.20835 -6.72093 -4.85370 -4.85308 -4.85236 Alpha occ. eigenvalues -- -1.14082 -1.10204 -1.06817 -1.06250 -1.05566 Alpha occ. eigenvalues -- -1.04765 -1.04424 -1.02989 -0.98675 -0.80979 Alpha occ. eigenvalues -- -0.79767 -0.72708 -0.68050 -0.65221 -0.63496 Alpha occ. eigenvalues -- -0.58190 -0.57409 -0.56178 -0.54440 -0.54169 Alpha occ. eigenvalues -- -0.52376 -0.51380 -0.50191 -0.48644 -0.46222 Alpha occ. eigenvalues -- -0.45577 -0.44080 -0.43388 -0.42861 -0.42027 Alpha occ. eigenvalues -- -0.40384 -0.38694 -0.37932 -0.36976 -0.35978 Alpha occ. eigenvalues -- -0.35814 -0.35069 -0.34152 -0.33448 -0.32956 Alpha occ. eigenvalues -- -0.31056 -0.29837 -0.29375 -0.29124 -0.27587 Alpha occ. eigenvalues -- -0.26707 -0.25374 -0.24782 Alpha virt. eigenvalues -- 0.06005 0.08217 0.10229 0.11478 0.12079 Alpha virt. eigenvalues -- 0.12518 0.13877 0.14377 0.16049 0.17090 Alpha virt. eigenvalues -- 0.17974 0.18286 0.19448 0.20181 0.20892 Alpha virt. eigenvalues -- 0.21372 0.22753 0.22876 0.23301 0.23751 Alpha virt. eigenvalues -- 0.25177 0.25561 0.26817 0.27868 0.30559 Alpha virt. eigenvalues -- 0.32569 0.34253 0.34698 0.37888 0.46953 Alpha virt. eigenvalues -- 0.49211 0.50491 0.55773 0.65161 0.66146 Alpha virt. eigenvalues -- 0.69391 0.70941 0.73303 0.74227 0.75629 Alpha virt. eigenvalues -- 0.76416 0.77876 0.80071 0.80350 0.81601 Alpha virt. eigenvalues -- 0.84424 0.86867 0.87742 0.92315 0.93296 Alpha virt. eigenvalues -- 0.93857 0.95060 0.95795 0.99346 1.00918 Alpha virt. eigenvalues -- 1.02286 1.03188 1.05705 1.06235 1.06311 Alpha virt. eigenvalues -- 1.07307 1.08132 1.08973 1.09472 1.10692 Alpha virt. eigenvalues -- 1.15904 1.16928 1.26910 1.29582 1.44500 Alpha virt. eigenvalues -- 1.48326 1.50363 1.52785 1.53639 1.55479 Alpha virt. eigenvalues -- 1.56325 1.57462 1.57880 1.59300 1.60548 Alpha virt. eigenvalues -- 1.61267 1.62057 1.63162 1.64920 1.65103 Alpha virt. eigenvalues -- 1.66189 1.67225 1.69475 1.70667 1.71662 Alpha virt. eigenvalues -- 1.73479 1.74114 1.76855 1.78926 1.82684 Alpha virt. eigenvalues -- 1.88197 1.92428 2.01284 2.02141 2.02810 Alpha virt. eigenvalues -- 2.05280 2.06949 2.07761 2.07868 2.08793 Alpha virt. eigenvalues -- 2.10960 2.11539 2.13590 2.15001 2.15479 Alpha virt. eigenvalues -- 2.16232 2.19127 2.19671 2.24037 2.26093 Alpha virt. eigenvalues -- 2.26757 2.30135 2.33562 2.35501 2.38482 Alpha virt. eigenvalues -- 2.43507 2.46904 2.47571 2.50857 2.52652 Alpha virt. eigenvalues -- 2.54709 2.60224 2.62867 2.64309 2.66075 Alpha virt. eigenvalues -- 2.68218 2.70243 2.72742 2.76283 2.77434 Alpha virt. eigenvalues -- 2.79803 2.81535 2.82512 2.84057 2.86044 Alpha virt. eigenvalues -- 2.91302 2.94287 3.01887 3.15028 3.17600 Alpha virt. eigenvalues -- 3.24307 3.27826 3.37148 3.39695 3.50109 Alpha virt. eigenvalues -- 3.59436 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.380336 2 C 0.043729 3 C 0.037580 4 C 0.065336 5 C 0.006444 6 C -0.013111 7 O -0.598160 8 O -0.484427 9 O -0.469609 10 O -0.468101 11 O -0.516363 12 O -0.484478 13 P 1.187602 14 O -0.510992 15 O -0.511589 16 O -0.478376 17 H 0.164521 18 H 0.145385 19 H 0.186514 20 H 0.188643 21 H 0.200319 22 H 0.142512 23 H 0.144739 24 H 0.276724 25 H 0.262032 26 H 0.257570 27 H 0.252301 28 H 0.295975 29 H 0.296944 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.544857 2 C 0.189115 3 C 0.224095 4 C 0.253979 5 C 0.206763 6 C 0.274140 7 O -0.598160 8 O -0.207704 9 O -0.207577 10 O -0.210531 11 O -0.516363 12 O -0.232177 13 P 1.187602 14 O -0.510992 15 O -0.215615 16 O -0.181433 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): = 4131.3064 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9910 Y= 1.3916 Z= 2.3211 Tot= 2.8820 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13O9P1\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_D_galactose_1_ phosphate_3734\\0,1\C,0,0.2630095133,-0.4484834422,0.2206366761\C,0,1. 7978197776,-0.5217068459,0.2682702143\C,0,2.3733227196,0.1442403342,-0 .995341498\C,0,1.782182927,1.5461206446,-1.1337997574\C,0,0.2353834249 ,1.5308200413,-1.1381665936\C,0,-0.4173399127,1.0289251722,-2.42518154 72\O,0,-0.1841263672,-0.8881171146,1.5060800125\O,0,2.3209348611,0.150 0774642,1.395604127\O,0,2.0389990746,-0.6278610161,-2.1476692267\O,0,2 .3343463935,2.1599843595,-2.2905713012\O,0,-0.2225874141,0.8544413166, 0.0471593026\O,0,-1.7649102091,1.4928307857,-2.41585984\P,0,-1.7107816 922,-1.2433081536,1.8794850446\O,0,-1.8380221497,-2.2200077701,2.97903 25841\O,0,-2.3786348267,-1.734046047,0.4840631025\O,0,-2.3461178883,0. 210965574,2.1255145755\H,0,-0.1267763234,-1.1291298376,-0.5439922922\H ,0,2.0827252606,-1.5881957369,0.274258586\H,0,3.4615697539,0.240481825 9,-0.8883883966\H,0,2.0845179665,2.0789378927,-0.2224669661\H,0,-0.121 789585,2.5577973416,-0.9984486044\H,0,0.1510224281,1.4403838171,-3.270 9146736\H,0,-0.3622886912,-0.0636868301,-2.4963430094\H,0,1.7321738023 ,-0.052201346,2.1428415333\H,0,2.6639725887,-1.3658676567,-2.205400091 7\H,0,2.1409707279,3.1089831284,-2.2389904686\H,0,-2.214063365,1.10474 06982,-3.181230382\H,0,-2.5526831144,-2.6883316404,0.5441653759\H,0,-3 .1629485576,0.1400748056,2.6473020663\\Version=IA64L-G03RevC.02\State= 1-A\HF=-1247.2303644\RMSD=2.504e-09\Dipole=-0.1880538,-0.4343535,-1.03 03645\PG=C01 [X(C6H13O9P1)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 1 minutes 2.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:32:36 2006.