Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-18156.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18157. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ---------------------------------- DL_alpha_glycerol_phosphate_148805 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 1.9824 -1.6024 0.0751 O 1.2469 -0.3435 0.0723 O 3.3996 -1.3495 0.0781 C -0.0845 -0.1774 0.0672 O 1.6421 -2.3766 1.2443 O 1.6475 -2.3774 -1.0953 C -0.5134 1.3102 0.0519 O 0.0047 1.9736 -1.1002 O -2.4796 2.8057 0.0801 C -2.0568 1.4483 0.0695 H -0.5144 -0.6426 0.9607 H -0.519 -0.6639 -0.8126 H 1.8932 -3.2171 1.3109 H 1.8959 -3.2189 -1.1587 H -0.1065 1.8131 0.9335 H 0.9806 1.9272 -1.0156 H -3.4596 2.7556 0.0886 H -2.4681 0.9682 0.96 H -2.4909 0.9672 -0.8097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.458 estimate D2E/DX2 ! ! R2 R(1,3) 1.4396 estimate D2E/DX2 ! ! R3 R(1,5) 1.443 estimate D2E/DX2 ! ! R4 R(1,6) 1.4431 estimate D2E/DX2 ! ! R5 R(2,4) 1.3417 estimate D2E/DX2 ! ! R6 R(4,7) 1.5483 estimate D2E/DX2 ! ! R7 R(4,11) 1.0952 estimate D2E/DX2 ! ! R8 R(4,12) 1.0952 estimate D2E/DX2 ! ! R9 R(5,13) 0.8797 estimate D2E/DX2 ! ! R10 R(6,14) 0.8797 estimate D2E/DX2 ! ! R11 R(7,8) 1.4268 estimate D2E/DX2 ! ! R12 R(7,10) 1.5497 estimate D2E/DX2 ! ! R13 R(7,15) 1.0935 estimate D2E/DX2 ! ! R14 R(8,16) 0.9807 estimate D2E/DX2 ! ! R15 R(9,10) 1.4218 estimate D2E/DX2 ! ! R16 R(9,17) 0.9813 estimate D2E/DX2 ! ! R17 R(10,18) 1.0921 estimate D2E/DX2 ! ! R18 R(10,19) 1.0922 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.1774 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.2334 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.1858 estimate D2E/DX2 ! ! A4 A(3,1,5) 108.949 estimate D2E/DX2 ! ! A5 A(3,1,6) 108.9346 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.3173 estimate D2E/DX2 ! ! A7 A(1,2,4) 127.4066 estimate D2E/DX2 ! ! A8 A(2,4,7) 113.1954 estimate D2E/DX2 ! ! A9 A(2,4,11) 109.5002 estimate D2E/DX2 ! ! A10 A(2,4,12) 109.9823 estimate D2E/DX2 ! ! A11 A(7,4,11) 107.9043 estimate D2E/DX2 ! ! A12 A(7,4,12) 107.9963 estimate D2E/DX2 ! ! A13 A(11,4,12) 108.1161 estimate D2E/DX2 ! ! A14 A(1,5,13) 120.4394 estimate D2E/DX2 ! ! A15 A(1,6,14) 120.4402 estimate D2E/DX2 ! ! A16 A(4,7,8) 110.7393 estimate D2E/DX2 ! ! A17 A(4,7,10) 111.1868 estimate D2E/DX2 ! ! A18 A(4,7,15) 109.3195 estimate D2E/DX2 ! ! A19 A(8,7,10) 109.2311 estimate D2E/DX2 ! ! A20 A(8,7,15) 107.5804 estimate D2E/DX2 ! ! A21 A(10,7,15) 108.6913 estimate D2E/DX2 ! ! A22 A(7,8,16) 105.646 estimate D2E/DX2 ! ! A23 A(10,9,17) 104.377 estimate D2E/DX2 ! ! A24 A(7,10,9) 112.4168 estimate D2E/DX2 ! ! A25 A(7,10,18) 110.1928 estimate D2E/DX2 ! ! A26 A(7,10,19) 110.3315 estimate D2E/DX2 ! ! A27 A(9,10,18) 107.5561 estimate D2E/DX2 ! ! A28 A(9,10,19) 107.9601 estimate D2E/DX2 ! ! A29 A(18,10,19) 108.2436 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.8967 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -59.8275 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 59.6695 estimate D2E/DX2 ! ! D4 D(2,1,5,13) 168.907 estimate D2E/DX2 ! ! D5 D(3,1,5,13) -70.0805 estimate D2E/DX2 ! ! D6 D(6,1,5,13) 48.2824 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -168.6724 estimate D2E/DX2 ! ! D8 D(3,1,6,14) 70.3539 estimate D2E/DX2 ! ! D9 D(5,1,6,14) -48.0181 estimate D2E/DX2 ! ! D10 D(1,2,4,7) -179.4493 estimate D2E/DX2 ! ! D11 D(1,2,4,11) 60.1158 estimate D2E/DX2 ! ! D12 D(1,2,4,12) -58.5539 estimate D2E/DX2 ! ! D13 D(2,4,7,8) 59.277 estimate D2E/DX2 ! ! D14 D(2,4,7,10) -179.0882 estimate D2E/DX2 ! ! D15 D(2,4,7,15) -59.0818 estimate D2E/DX2 ! ! D16 D(11,4,7,8) -179.3849 estimate D2E/DX2 ! ! D17 D(11,4,7,10) -57.7502 estimate D2E/DX2 ! ! D18 D(11,4,7,15) 62.2563 estimate D2E/DX2 ! ! D19 D(12,4,7,8) -62.7357 estimate D2E/DX2 ! ! D20 D(12,4,7,10) 58.8991 estimate D2E/DX2 ! ! D21 D(12,4,7,15) 178.9055 estimate D2E/DX2 ! ! D22 D(4,7,8,16) -62.3806 estimate D2E/DX2 ! ! D23 D(10,7,8,16) 174.8416 estimate D2E/DX2 ! ! D24 D(15,7,8,16) 57.0299 estimate D2E/DX2 ! ! D25 D(4,7,10,9) 178.9468 estimate D2E/DX2 ! ! D26 D(4,7,10,18) 58.9878 estimate D2E/DX2 ! ! D27 D(4,7,10,19) -60.4843 estimate D2E/DX2 ! ! D28 D(8,7,10,9) -58.5431 estimate D2E/DX2 ! ! D29 D(8,7,10,18) -178.5021 estimate D2E/DX2 ! ! D30 D(8,7,10,19) 62.0258 estimate D2E/DX2 ! ! D31 D(15,7,10,9) 58.5684 estimate D2E/DX2 ! ! D32 D(15,7,10,18) -61.3906 estimate D2E/DX2 ! ! D33 D(15,7,10,19) 179.1374 estimate D2E/DX2 ! ! D34 D(17,9,10,7) 179.8751 estimate D2E/DX2 ! ! D35 D(17,9,10,18) -58.6486 estimate D2E/DX2 ! ! D36 D(17,9,10,19) 57.9492 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.458011 0.000000 3 O 1.439591 2.376171 0.000000 4 C 2.510530 1.341731 3.675988 0.000000 5 O 1.442989 2.379761 2.346010 3.033676 0.000000 6 O 1.443128 2.379185 2.345911 3.031704 2.339606 7 C 3.835726 2.415325 4.731412 1.548271 4.434015 8 O 4.252106 2.878675 4.894561 2.448996 5.205958 9 O 6.272226 4.878967 7.199353 3.825645 6.723095 10 C 5.061812 3.758323 6.131889 2.555949 5.449025 11 H 2.817714 1.995218 4.074075 1.095248 2.781668 12 H 2.815279 2.001026 4.076619 1.095226 3.440135 13 H 2.035292 3.195217 2.697585 3.833779 0.879731 14 H 2.035391 3.194446 2.699156 3.830866 2.558963 15 H 4.094630 2.687802 4.798592 2.170956 4.550581 16 H 3.827702 2.531901 4.217168 2.595426 4.905856 17 H 6.971923 5.635231 7.993784 4.471493 7.328196 18 H 5.215169 4.038538 6.370195 2.791243 5.306812 19 H 5.234131 4.057956 6.391657 2.805321 5.699263 6 7 8 9 10 6 O 0.000000 7 C 4.425376 0.000000 8 O 4.650808 1.426836 0.000000 9 O 6.728971 2.470477 2.873542 0.000000 10 C 5.451108 1.549666 2.427740 1.421762 0.000000 11 H 3.451156 2.153914 3.370649 4.065494 2.746834 12 H 2.776639 2.155101 2.704326 4.083992 2.757593 13 H 2.560325 5.279512 6.026873 7.543896 6.237750 14 H 0.879684 5.270961 5.526492 7.548207 6.238194 15 H 4.975222 1.093478 2.043052 2.710194 2.164081 16 H 4.356683 1.937081 0.980658 3.734341 3.260765 17 H 7.337014 3.281863 3.745149 0.981317 1.917615 18 H 5.688186 2.182307 3.371942 2.037342 1.092087 19 H 5.328628 2.184150 2.706520 2.042536 1.092196 11 12 13 14 15 11 H 0.000000 12 H 1.773434 0.000000 13 H 3.542207 4.104484 0.000000 14 H 4.115668 3.532641 2.469602 0.000000 15 H 2.489495 3.058521 5.426246 5.805853 0.000000 16 H 3.569966 3.000635 5.719201 5.228824 2.234680 17 H 4.580669 4.599160 8.112930 8.119839 3.584054 18 H 2.532118 3.099170 6.054817 6.408213 2.508329 19 H 3.103599 2.559079 6.420720 6.073652 3.072402 16 17 18 19 16 H 0.000000 17 H 4.649826 0.000000 18 H 4.088546 2.221983 0.000000 19 H 3.607673 2.223443 1.769847 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.956526 0.016667 -0.052084 2 8 0 -0.543329 0.290025 -0.284347 3 8 0 -2.766775 1.037517 -0.663463 4 6 0 0.506209 -0.434766 0.132054 5 8 0 -2.315594 -1.264111 -0.611454 6 8 0 -2.231618 -0.013799 1.364255 7 6 0 1.868849 0.166894 -0.290277 8 8 0 2.023859 1.484552 0.234709 9 8 0 4.310166 -0.200812 -0.200717 10 6 0 3.045739 -0.717273 0.194123 11 1 0 0.440829 -1.445581 -0.284535 12 1 0 0.495780 -0.515229 1.224270 13 1 0 -3.093809 -1.629529 -0.424965 14 1 0 -3.003752 -0.312150 1.661980 15 1 0 1.910215 0.238795 -1.380604 16 1 0 1.305312 2.016198 -0.168693 17 1 0 4.959159 -0.840339 0.163694 18 1 0 2.956830 -1.723587 -0.220705 19 1 0 3.038863 -0.794692 1.283550 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2011062 0.4801829 0.4597374 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 732.5247441464 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.352793653 A.U. after 14 cycles Convg = 0.3281D-08 -V/T = 2.0046 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20426 -19.20194 -19.19169 -19.19083 -19.14709 Alpha occ. eigenvalues -- -19.14579 -19.04226 -10.26141 -10.25084 -10.24290 Alpha occ. eigenvalues -- -6.66595 -4.82966 -4.82934 -4.82510 -1.18874 Alpha occ. eigenvalues -- -1.12013 -1.10657 -1.02658 -1.01020 -0.92951 Alpha occ. eigenvalues -- -0.79165 -0.72754 -0.68396 -0.66100 -0.60808 Alpha occ. eigenvalues -- -0.57573 -0.53601 -0.52353 -0.49654 -0.49432 Alpha occ. eigenvalues -- -0.47575 -0.44797 -0.43111 -0.42843 -0.42064 Alpha occ. eigenvalues -- -0.38823 -0.38108 -0.35464 -0.34404 -0.32756 Alpha occ. eigenvalues -- -0.32395 -0.27104 -0.26843 -0.25368 -0.24052 Alpha virt. eigenvalues -- 0.02776 0.05808 0.08166 0.09557 0.09698 Alpha virt. eigenvalues -- 0.12398 0.13477 0.15835 0.16438 0.17796 Alpha virt. eigenvalues -- 0.19179 0.20528 0.21441 0.21778 0.24041 Alpha virt. eigenvalues -- 0.25492 0.27138 0.29416 0.37382 0.38257 Alpha virt. eigenvalues -- 0.38765 0.42139 0.52677 0.56016 0.57257 Alpha virt. eigenvalues -- 0.57427 0.58551 0.62844 0.64023 0.65669 Alpha virt. eigenvalues -- 0.67356 0.74643 0.75432 0.77398 0.77438 Alpha virt. eigenvalues -- 0.80831 0.81812 0.83078 0.85408 0.86144 Alpha virt. eigenvalues -- 0.87807 0.89858 0.90432 0.92458 0.95821 Alpha virt. eigenvalues -- 0.96858 0.97242 0.97712 0.98288 0.99321 Alpha virt. eigenvalues -- 1.03090 1.03499 1.07428 1.09837 1.11610 Alpha virt. eigenvalues -- 1.14070 1.14911 1.18065 1.22254 1.24349 Alpha virt. eigenvalues -- 1.27604 1.28351 1.29636 1.30695 1.30908 Alpha virt. eigenvalues -- 1.35666 1.38810 1.40024 1.43686 1.48457 Alpha virt. eigenvalues -- 1.50481 1.56390 1.60321 1.65977 1.67924 Alpha virt. eigenvalues -- 1.69023 1.69503 1.72482 1.73509 1.75404 Alpha virt. eigenvalues -- 1.75922 1.76689 1.80624 1.88105 1.88886 Alpha virt. eigenvalues -- 1.90136 1.91944 1.93908 1.96423 1.99335 Alpha virt. eigenvalues -- 2.06477 2.08611 2.10125 2.12094 2.12949 Alpha virt. eigenvalues -- 2.17467 2.19141 2.27668 2.28696 2.30497 Alpha virt. eigenvalues -- 2.37223 2.38798 2.43470 2.46361 2.47938 Alpha virt. eigenvalues -- 2.51348 2.56452 2.57726 2.67277 2.69984 Alpha virt. eigenvalues -- 2.76145 2.78887 2.83588 2.87935 2.89152 Alpha virt. eigenvalues -- 3.00203 3.03247 3.42518 3.74317 3.76569 Alpha virt. eigenvalues -- 3.77083 3.87474 3.88611 4.01933 4.21940 Alpha virt. eigenvalues -- 4.32377 4.51900 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.791798 2 O -0.355761 3 O -0.547876 4 C -0.062987 5 O -0.519635 6 O -0.517847 7 C 0.093968 8 O -0.614888 9 O -0.607620 10 C -0.029189 11 H 0.142866 12 H 0.155870 13 H 0.436600 14 H 0.436321 15 H 0.144348 16 H 0.408624 17 H 0.392875 18 H 0.121638 19 H 0.130896 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.791798 2 O -0.355761 3 O -0.547876 4 C 0.235749 5 O -0.083036 6 O -0.081526 7 C 0.238316 8 O -0.206264 9 O -0.214745 10 C 0.223345 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2353.7559 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4611 Y= -6.5126 Z= 2.8816 Tot= 7.1366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.197687104 RMS 0.041443464 Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01337 0.01404 0.02463 Eigenvalues --- 0.04277 0.04731 0.04768 0.04902 0.05291 Eigenvalues --- 0.05488 0.05490 0.05627 0.06026 0.07202 Eigenvalues --- 0.11730 0.11854 0.13189 0.13959 0.14107 Eigenvalues --- 0.15030 0.15620 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16590 0.19910 0.22059 0.22109 Eigenvalues --- 0.22500 0.22623 0.25000 0.27680 0.27799 Eigenvalues --- 0.34213 0.34216 0.34414 0.34560 0.34573 Eigenvalues --- 0.41447 0.42196 0.51130 0.51257 0.56819 Eigenvalues --- 0.77052 0.77068 0.92449 0.99074 0.99139 Eigenvalues --- 1.007411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.051D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.649D-01. Angle between NR and scaled steps= 53.23 degrees. Angle between quadratic step and forces= 14.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05434831 RMS(Int)= 0.00077429 Iteration 2 RMS(Cart)= 0.00167719 RMS(Int)= 0.00027284 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00027284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75524 0.14423 0.00000 0.10381 0.10381 2.85905 R2 2.72043 0.07146 0.00000 0.04854 0.04854 2.76897 R3 2.72685 0.19769 0.00000 0.13575 0.13575 2.86261 R4 2.72712 0.19718 0.00000 0.13546 0.13546 2.86258 R5 2.53550 0.07380 0.00000 0.07144 0.07144 2.60694 R6 2.92581 -0.01099 0.00000 -0.01479 -0.01479 2.91102 R7 2.06972 0.00430 0.00000 0.00532 0.00532 2.07504 R8 2.06968 0.00322 0.00000 0.00399 0.00399 2.07366 R9 1.66245 0.11375 0.00000 0.09207 0.09207 1.75452 R10 1.66236 0.11382 0.00000 0.09212 0.09212 1.75448 R11 2.69633 -0.00318 0.00000 -0.00361 -0.00361 2.69272 R12 2.92844 -0.01939 0.00000 -0.02614 -0.02614 2.90230 R13 2.06637 0.00533 0.00000 0.00659 0.00659 2.07297 R14 1.85318 -0.00866 0.00000 -0.00886 -0.00886 1.84431 R15 2.68674 0.00393 0.00000 0.00443 0.00443 2.69117 R16 1.85442 -0.01163 0.00000 -0.01192 -0.01192 1.84250 R17 2.06375 0.00648 0.00000 0.00799 0.00799 2.07174 R18 2.06395 0.00628 0.00000 0.00775 0.00775 2.07171 A1 1.92296 0.01007 0.00000 0.01591 0.01644 1.93939 A2 1.92394 -0.02664 0.00000 -0.04264 -0.04321 1.88073 A3 1.92310 -0.02591 0.00000 -0.04154 -0.04211 1.88099 A4 1.90152 0.01854 0.00000 0.03140 0.03111 1.93263 A5 1.90127 0.01856 0.00000 0.03149 0.03120 1.93247 A6 1.89049 0.00629 0.00000 0.00682 0.00528 1.89577 A7 2.22366 0.01290 0.00000 0.01805 0.01805 2.24171 A8 1.97563 -0.02016 0.00000 -0.02956 -0.02955 1.94608 A9 1.91114 0.00732 0.00000 0.01100 0.01101 1.92215 A10 1.91955 0.00689 0.00000 0.00989 0.00983 1.92939 A11 1.88329 0.00530 0.00000 0.00772 0.00776 1.89104 A12 1.88489 0.00334 0.00000 0.00421 0.00421 1.88910 A13 1.88698 -0.00218 0.00000 -0.00249 -0.00256 1.88442 A14 2.10206 0.00751 0.00000 0.01202 0.01202 2.11408 A15 2.10208 0.00770 0.00000 0.01232 0.01232 2.11440 A16 1.93276 0.00084 0.00000 0.00105 0.00104 1.93380 A17 1.94058 -0.00201 0.00000 -0.00367 -0.00368 1.93690 A18 1.90799 -0.00069 0.00000 -0.00117 -0.00118 1.90681 A19 1.90644 -0.00184 0.00000 -0.00322 -0.00322 1.90322 A20 1.87763 0.00338 0.00000 0.00669 0.00670 1.88433 A21 1.89702 0.00049 0.00000 0.00066 0.00066 1.89768 A22 1.84387 0.00376 0.00000 0.00602 0.00602 1.84989 A23 1.82172 0.00750 0.00000 0.01200 0.01200 1.83373 A24 1.96204 -0.01803 0.00000 -0.02630 -0.02631 1.93574 A25 1.92323 -0.00299 0.00000 -0.00635 -0.00630 1.91693 A26 1.92565 -0.00168 0.00000 -0.00414 -0.00407 1.92157 A27 1.87721 0.01196 0.00000 0.01900 0.01883 1.89604 A28 1.88426 0.01162 0.00000 0.01851 0.01837 1.90263 A29 1.88921 0.00024 0.00000 0.00110 0.00092 1.89013 D1 3.13979 0.00020 0.00000 0.00034 0.00034 3.14013 D2 -1.04419 0.01264 0.00000 0.02227 0.02131 -1.02288 D3 1.04143 -0.01274 0.00000 -0.02241 -0.02146 1.01997 D4 2.94798 -0.01503 0.00000 -0.02435 -0.02401 2.92397 D5 -1.22313 -0.00738 0.00000 -0.01126 -0.01170 -1.23483 D6 0.84269 0.02883 0.00000 0.04796 0.04806 0.89075 D7 -2.94389 0.01535 0.00000 0.02485 0.02453 -2.91936 D8 1.22791 0.00723 0.00000 0.01103 0.01146 1.23937 D9 -0.83807 -0.02896 0.00000 -0.04813 -0.04824 -0.88631 D10 -3.13198 0.00121 0.00000 0.00227 0.00226 -3.12972 D11 1.04922 0.00266 0.00000 0.00426 0.00433 1.05355 D12 -1.02196 -0.00328 0.00000 -0.00534 -0.00541 -1.02737 D13 1.03458 0.00178 0.00000 0.00333 0.00334 1.03792 D14 -3.12568 -0.00136 0.00000 -0.00255 -0.00254 -3.12822 D15 -1.03117 -0.00245 0.00000 -0.00480 -0.00478 -1.03595 D16 -3.13086 0.00182 0.00000 0.00371 0.00370 -3.12716 D17 -1.00793 -0.00131 0.00000 -0.00217 -0.00218 -1.01011 D18 1.08658 -0.00241 0.00000 -0.00442 -0.00443 1.08215 D19 -1.09494 0.00380 0.00000 0.00704 0.00704 -1.08791 D20 1.02798 0.00067 0.00000 0.00117 0.00115 1.02914 D21 3.12249 -0.00043 0.00000 -0.00108 -0.00109 3.12140 D22 -1.08875 -0.00153 0.00000 -0.00289 -0.00289 -1.09164 D23 3.05156 0.00168 0.00000 0.00320 0.00320 3.05476 D24 0.99536 0.00019 0.00000 0.00040 0.00041 0.99577 D25 3.12321 -0.00078 0.00000 -0.00149 -0.00148 3.12173 D26 1.02953 -0.00195 0.00000 -0.00379 -0.00384 1.02569 D27 -1.05565 0.00071 0.00000 0.00149 0.00152 -1.05413 D28 -1.02177 -0.00230 0.00000 -0.00478 -0.00477 -1.02654 D29 -3.11545 -0.00347 0.00000 -0.00709 -0.00713 -3.12257 D30 1.08256 -0.00082 0.00000 -0.00181 -0.00177 1.08078 D31 1.02221 0.00100 0.00000 0.00181 0.00182 1.02403 D32 -1.07147 -0.00017 0.00000 -0.00050 -0.00054 -1.07201 D33 3.12654 0.00248 0.00000 0.00478 0.00482 3.13135 D34 3.13941 0.00024 0.00000 0.00036 0.00037 3.13978 D35 -1.02361 -0.00664 0.00000 -0.01110 -0.01136 -1.03497 D36 1.01140 0.00587 0.00000 0.00963 0.00988 1.02129 Item Value Threshold Converged? Maximum Force 0.197687 0.000450 NO RMS Force 0.041443 0.000300 NO Maximum Displacement 0.179676 0.001800 NO RMS Displacement 0.054003 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.512946 0.000000 3 O 1.465276 2.456331 0.000000 4 C 2.605244 1.379533 3.793587 0.000000 5 O 1.514825 2.445752 2.452180 3.106202 0.000000 6 O 1.514811 2.445975 2.452032 3.105262 2.460624 7 C 3.895754 2.415356 4.807292 1.540443 4.485090 8 O 4.286765 2.863174 4.944399 2.441766 5.253487 9 O 6.313006 4.851249 7.238372 3.794949 6.756880 10 C 5.130554 3.758130 6.209999 2.534878 5.501411 11 H 2.922058 2.037538 4.200966 1.098065 2.849460 12 H 2.918778 2.042014 4.202468 1.097336 3.526117 13 H 2.147288 3.313170 2.847648 3.949432 0.928454 14 H 2.147434 3.313075 2.849303 3.947360 2.719111 15 H 4.136660 2.676261 4.855299 2.165791 4.580909 16 H 3.841432 2.506701 4.250138 2.594092 4.946694 17 H 7.037776 5.625304 8.054523 4.453949 7.385352 18 H 5.286854 4.040059 6.453555 2.764404 5.348529 19 H 5.306896 4.061048 6.475545 2.781565 5.759614 6 7 8 9 10 6 O 0.000000 7 C 4.475565 0.000000 8 O 4.672404 1.424925 0.000000 9 O 6.761205 2.438863 2.832653 0.000000 10 C 5.501599 1.535832 2.411955 1.424108 0.000000 11 H 3.538242 2.154922 3.370328 4.049980 2.736211 12 H 2.845138 2.152938 2.698636 4.065362 2.743047 13 H 2.720335 5.377070 6.125700 7.623255 6.332218 14 H 0.928431 5.367599 5.594094 7.626183 6.330904 15 H 5.025670 1.096967 2.048884 2.674741 2.155006 16 H 4.366819 1.936268 0.975968 3.687564 3.243389 17 H 7.392338 3.255734 3.703010 0.975009 1.923671 18 H 5.745444 2.168679 3.359384 2.056154 1.096318 19 H 5.369489 2.172053 2.687311 2.060872 1.096300 11 12 13 14 15 11 H 0.000000 12 H 1.775770 0.000000 13 H 3.644252 4.232440 0.000000 14 H 4.244476 3.635513 2.655786 0.000000 15 H 2.489590 3.059329 5.503112 5.906751 0.000000 16 H 3.575148 2.997100 5.813499 5.288537 2.243590 17 H 4.580130 4.595653 8.214940 8.220227 3.549586 18 H 2.509218 3.079808 6.132857 6.507085 2.495081 19 H 3.090602 2.535707 6.522404 6.150862 3.067164 16 17 18 19 16 H 0.000000 17 H 4.602115 0.000000 18 H 4.074541 2.253671 0.000000 19 H 3.585049 2.254176 1.777192 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.994747 0.038769 -0.065668 2 8 0 -0.517656 0.278904 -0.288254 3 8 0 -2.801728 1.076844 -0.712361 4 6 0 0.550203 -0.470957 0.159513 5 8 0 -2.330216 -1.328028 -0.626045 6 8 0 -2.240451 0.022316 1.428993 7 6 0 1.893705 0.140223 -0.281426 8 8 0 2.037562 1.464432 0.224722 9 8 0 4.313093 -0.161882 -0.223589 10 6 0 3.072965 -0.713906 0.207032 11 1 0 0.487963 -1.492482 -0.238431 12 1 0 0.544445 -0.533481 1.255051 13 1 0 -3.142511 -1.737130 -0.439390 14 1 0 -3.044150 -0.282160 1.780201 15 1 0 1.925685 0.191347 -1.376735 16 1 0 1.315339 1.985034 -0.175128 17 1 0 4.994495 -0.762665 0.130523 18 1 0 2.985325 -1.731519 -0.191334 19 1 0 3.068540 -0.771320 1.301818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0428374 0.4710198 0.4520608 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 718.6247729965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.431385392 A.U. after 12 cycles Convg = 0.8548D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.091441135 RMS 0.018976175 Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01337 0.01404 0.02463 Eigenvalues --- 0.04320 0.04750 0.04936 0.05064 0.05291 Eigenvalues --- 0.05488 0.05490 0.05720 0.06023 0.07160 Eigenvalues --- 0.11520 0.11682 0.13847 0.13933 0.13997 Eigenvalues --- 0.15089 0.15141 0.15982 0.16000 0.16000 Eigenvalues --- 0.16136 0.16524 0.19888 0.22037 0.22060 Eigenvalues --- 0.22386 0.22404 0.25094 0.27720 0.27797 Eigenvalues --- 0.34215 0.34225 0.34415 0.34562 0.34575 Eigenvalues --- 0.41440 0.42202 0.51131 0.51253 0.56560 Eigenvalues --- 0.77060 0.77863 0.81527 0.94206 0.99107 Eigenvalues --- 1.015481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.85781 -0.85781 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.06387038 RMS(Int)= 0.00282323 Iteration 2 RMS(Cart)= 0.00354995 RMS(Int)= 0.00053515 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00053512 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053512 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85905 0.06746 0.03760 0.00222 0.03982 2.89887 R2 2.76897 0.02214 0.01758 -0.00776 0.00982 2.77879 R3 2.86261 0.09144 0.04917 0.00206 0.05124 2.91384 R4 2.86258 0.09113 0.04907 0.00200 0.05107 2.91365 R5 2.60694 0.03674 0.02588 0.00470 0.03057 2.63751 R6 2.91102 -0.00746 -0.00536 -0.00694 -0.01229 2.89872 R7 2.07504 0.00109 0.00193 -0.00196 -0.00003 2.07501 R8 2.07366 0.00060 0.00144 -0.00197 -0.00053 2.07314 R9 1.75452 0.04083 0.03335 -0.01059 0.02276 1.77729 R10 1.75448 0.04086 0.03337 -0.01059 0.02278 1.77726 R11 2.69272 -0.00272 -0.00131 -0.00242 -0.00373 2.68899 R12 2.90230 -0.01121 -0.00947 -0.00677 -0.01624 2.88606 R13 2.07297 0.00309 0.00239 0.00152 0.00391 2.07688 R14 1.84431 -0.00460 -0.00321 -0.00105 -0.00426 1.84005 R15 2.69117 0.00045 0.00161 -0.00248 -0.00087 2.69031 R16 1.84250 -0.00581 -0.00432 -0.00085 -0.00516 1.83734 R17 2.07174 0.00373 0.00290 0.00179 0.00469 2.07643 R18 2.07171 0.00355 0.00281 0.00158 0.00438 2.07609 A1 1.93939 0.00822 0.00595 0.01843 0.02523 1.96463 A2 1.88073 -0.01848 -0.01565 -0.03274 -0.04996 1.83077 A3 1.88099 -0.01800 -0.01525 -0.03214 -0.04897 1.83202 A4 1.93263 0.01369 0.01127 0.03048 0.04162 1.97425 A5 1.93247 0.01370 0.01130 0.03060 0.04177 1.97424 A6 1.89577 -0.00094 0.00191 -0.01868 -0.01951 1.87626 A7 2.24171 0.00036 0.00654 -0.01730 -0.01076 2.23095 A8 1.94608 -0.01512 -0.01070 -0.02503 -0.03573 1.91035 A9 1.92215 0.00363 0.00399 -0.00630 -0.00208 1.92007 A10 1.92939 0.00322 0.00356 -0.01237 -0.00884 1.92055 A11 1.89104 0.00591 0.00281 0.02052 0.02313 1.91417 A12 1.88910 0.00418 0.00152 0.01267 0.01379 1.90289 A13 1.88442 -0.00136 -0.00093 0.01260 0.01124 1.89565 A14 2.11408 -0.00325 0.00435 -0.03278 -0.02843 2.08565 A15 2.11440 -0.00305 0.00446 -0.03222 -0.02776 2.08664 A16 1.93380 0.00009 0.00038 -0.00398 -0.00370 1.93011 A17 1.93690 -0.00081 -0.00133 -0.00648 -0.00790 1.92900 A18 1.90681 -0.00085 -0.00043 -0.00443 -0.00490 1.90191 A19 1.90322 -0.00159 -0.00117 -0.00622 -0.00745 1.89577 A20 1.88433 0.00321 0.00243 0.02433 0.02679 1.91112 A21 1.89768 0.00006 0.00024 -0.00232 -0.00211 1.89557 A22 1.84989 0.00241 0.00218 0.00338 0.00556 1.85545 A23 1.83373 0.00600 0.00435 0.01261 0.01696 1.85069 A24 1.93574 -0.01168 -0.00953 -0.01160 -0.02111 1.91462 A25 1.91693 -0.00218 -0.00228 -0.00946 -0.01168 1.90525 A26 1.92157 -0.00128 -0.00148 -0.00673 -0.00812 1.91345 A27 1.89604 0.00781 0.00682 0.01357 0.02013 1.91617 A28 1.90263 0.00773 0.00665 0.01541 0.02187 1.92450 A29 1.89013 0.00005 0.00033 -0.00052 -0.00055 1.88958 D1 3.14013 0.00010 0.00012 -0.00019 -0.00006 3.14006 D2 -1.02288 0.01004 0.00772 0.02747 0.03347 -0.98941 D3 1.01997 -0.01017 -0.00777 -0.02839 -0.03445 0.98553 D4 2.92397 -0.01099 -0.00870 -0.01756 -0.02520 2.89877 D5 -1.23483 -0.00440 -0.00424 0.00269 -0.00206 -1.23689 D6 0.89075 0.02064 0.01741 0.04770 0.06457 0.95532 D7 -2.91936 0.01121 0.00888 0.01786 0.02571 -2.89365 D8 1.23937 0.00430 0.00415 -0.00286 0.00180 1.24117 D9 -0.88631 -0.02073 -0.01747 -0.04780 -0.06474 -0.95105 D10 -3.12972 0.00101 0.00082 0.00671 0.00745 -3.12227 D11 1.05355 0.00104 0.00157 0.00150 0.00295 1.05650 D12 -1.02737 -0.00160 -0.00196 -0.00233 -0.00409 -1.03146 D13 1.03792 0.00146 0.00121 0.01755 0.01881 1.05673 D14 -3.12822 -0.00104 -0.00092 0.00257 0.00170 -3.12652 D15 -1.03595 -0.00201 -0.00173 -0.00719 -0.00885 -1.04480 D16 -3.12716 0.00039 0.00134 0.00759 0.00870 -3.11846 D17 -1.01011 -0.00211 -0.00079 -0.00740 -0.00840 -1.01851 D18 1.08215 -0.00308 -0.00160 -0.01716 -0.01895 1.06320 D19 -1.08791 0.00421 0.00255 0.04034 0.04302 -1.04489 D20 1.02914 0.00171 0.00042 0.02535 0.02591 1.05505 D21 3.12140 0.00074 -0.00039 0.01559 0.01536 3.13677 D22 -1.09164 -0.00074 -0.00105 0.00511 0.00405 -1.08760 D23 3.05476 0.00127 0.00116 0.01998 0.02113 3.07590 D24 0.99577 0.00027 0.00015 0.01247 0.01265 1.00842 D25 3.12173 -0.00076 -0.00054 -0.12315 -0.12368 2.99805 D26 1.02569 -0.00162 -0.00139 -0.12651 -0.12795 0.89774 D27 -1.05413 0.00045 0.00055 -0.11585 -0.11530 -1.16943 D28 -1.02654 -0.00224 -0.00173 -0.13654 -0.13823 -1.16477 D29 -3.12257 -0.00310 -0.00258 -0.13990 -0.14250 3.01811 D30 1.08078 -0.00102 -0.00064 -0.12924 -0.12984 0.95094 D31 1.02403 0.00075 0.00066 -0.11220 -0.11153 0.91250 D32 -1.07201 -0.00011 -0.00019 -0.11556 -0.11580 -1.18781 D33 3.13135 0.00196 0.00174 -0.10490 -0.10314 3.02821 D34 3.13978 0.00013 0.00013 -0.00426 -0.00412 3.13566 D35 -1.03497 -0.00477 -0.00411 -0.01439 -0.01890 -1.05386 D36 1.02129 0.00408 0.00358 0.00137 0.00534 1.02662 Item Value Threshold Converged? Maximum Force 0.091441 0.000450 NO RMS Force 0.018976 0.000300 NO Maximum Displacement 0.231090 0.001800 NO RMS Displacement 0.064662 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.534018 0.000000 3 O 1.470473 2.499337 0.000000 4 C 2.631951 1.395712 3.844560 0.000000 5 O 1.541939 2.438618 2.514002 3.065110 0.000000 6 O 1.541836 2.439705 2.513902 3.064868 2.486923 7 C 3.895130 2.393146 4.832774 1.533938 4.433299 8 O 4.271063 2.833394 4.962328 2.431619 5.205496 9 O 6.287487 4.800746 7.230013 3.761414 6.647091 10 C 5.133412 3.736881 6.232597 2.515570 5.440331 11 H 2.942586 2.050038 4.239696 1.098046 2.785487 12 H 2.933366 2.049615 4.234468 1.097058 3.479793 13 H 2.165707 3.313705 2.905509 3.910193 0.940500 14 H 2.166177 3.314435 2.907595 3.908704 2.744548 15 H 4.124613 2.643837 4.871630 2.158001 4.521317 16 H 3.809216 2.467469 4.257068 2.585935 4.903888 17 H 7.036417 5.594783 8.064782 4.437482 7.301251 18 H 5.232056 3.976208 6.432394 2.676958 5.219694 19 H 5.359689 4.077151 6.530526 2.810353 5.771127 6 7 8 9 10 6 O 0.000000 7 C 4.418522 0.000000 8 O 4.597801 1.422950 0.000000 9 O 6.706951 2.413522 2.871578 0.000000 10 C 5.437251 1.527240 2.396868 1.423648 0.000000 11 H 3.495606 2.166285 3.372891 4.006814 2.740818 12 H 2.775362 2.157258 2.680381 4.091439 2.747495 13 H 2.745373 5.331434 6.082075 7.520448 6.273450 14 H 0.940484 5.317298 5.529969 7.576087 6.268994 15 H 4.973786 1.099036 2.068012 2.594730 2.147448 16 H 4.283480 1.936774 0.973713 3.709443 3.230668 17 H 7.355604 3.240194 3.722071 0.972277 1.933095 18 H 5.598534 2.154416 3.340605 2.072031 1.098799 19 H 5.348449 2.160303 2.606471 2.077796 1.098620 11 12 13 14 15 11 H 0.000000 12 H 1.782754 0.000000 13 H 3.580175 4.179576 0.000000 14 H 4.195225 3.566102 2.674102 0.000000 15 H 2.493244 3.060907 5.453966 5.861672 0.000000 16 H 3.578501 2.965770 5.775830 5.218473 2.274016 17 H 4.563272 4.637704 8.136667 8.187544 3.489301 18 H 2.440144 2.988404 5.997736 6.352629 2.523009 19 H 3.169530 2.592894 6.537700 6.137126 3.057221 16 17 18 19 16 H 0.000000 17 H 4.610627 0.000000 18 H 4.060601 2.290910 0.000000 19 H 3.514618 2.287919 1.780730 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.005615 0.051280 -0.086445 2 8 0 -0.504281 0.284314 -0.298352 3 8 0 -2.834069 1.064134 -0.757324 4 6 0 0.557688 -0.476630 0.192769 5 8 0 -2.261501 -1.378917 -0.602813 6 8 0 -2.193557 0.032337 1.443777 7 6 0 1.884702 0.150909 -0.252420 8 8 0 2.006718 1.475124 0.253894 9 8 0 4.272730 -0.191853 -0.322592 10 6 0 3.064609 -0.675653 0.254605 11 1 0 0.489708 -1.505094 -0.185841 12 1 0 0.525049 -0.504185 1.288995 13 1 0 -3.071500 -1.808749 -0.393800 14 1 0 -2.996729 -0.293827 1.808527 15 1 0 1.918560 0.173520 -1.350701 16 1 0 1.275466 1.985730 -0.136834 17 1 0 4.984160 -0.747937 0.037909 18 1 0 2.914299 -1.727767 -0.024357 19 1 0 3.114900 -0.613764 1.350327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9554731 0.4759150 0.4569240 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 716.5206456550 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.452361444 A.U. after 12 cycles Convg = 0.4302D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064163700 RMS 0.012819613 Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00237 0.01336 0.01403 0.02462 Eigenvalues --- 0.04445 0.04883 0.05081 0.05266 0.05291 Eigenvalues --- 0.05395 0.05489 0.05854 0.05899 0.07032 Eigenvalues --- 0.11335 0.11554 0.13704 0.13859 0.14588 Eigenvalues --- 0.14987 0.15187 0.15988 0.16000 0.16000 Eigenvalues --- 0.16314 0.16596 0.19815 0.21938 0.22027 Eigenvalues --- 0.22204 0.22398 0.25009 0.27757 0.28084 Eigenvalues --- 0.34214 0.34216 0.34428 0.34563 0.34592 Eigenvalues --- 0.41378 0.42167 0.51124 0.51252 0.52888 Eigenvalues --- 0.66045 0.77060 0.81355 0.94026 0.99107 Eigenvalues --- 1.026431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.775 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.70974 -1.70974 Cosine: 0.775 > 0.500 Length: 1.287 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.10644333 RMS(Int)= 0.00552476 Iteration 2 RMS(Cart)= 0.00710520 RMS(Int)= 0.00112727 Iteration 3 RMS(Cart)= 0.00003129 RMS(Int)= 0.00112708 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89887 0.04612 0.05466 0.01836 0.07302 2.97189 R2 2.77879 0.00903 0.01348 -0.00804 0.00544 2.78423 R3 2.91384 0.06416 0.07032 0.02721 0.09753 3.01138 R4 2.91365 0.06388 0.07010 0.02698 0.09707 3.01072 R5 2.63751 0.02620 0.04196 0.01849 0.06045 2.69796 R6 2.89872 -0.00348 -0.01687 0.00709 -0.00978 2.88894 R7 2.07501 0.00005 -0.00005 -0.00421 -0.00426 2.07075 R8 2.07314 0.00019 -0.00072 -0.00141 -0.00214 2.07100 R9 1.77729 0.02754 0.03124 0.01058 0.04183 1.81911 R10 1.77726 0.02755 0.03126 0.01056 0.04182 1.81907 R11 2.68899 -0.00252 -0.00512 -0.00506 -0.01018 2.67881 R12 2.88606 -0.00532 -0.02229 0.01074 -0.01155 2.87452 R13 2.07688 0.00151 0.00537 -0.00199 0.00338 2.08025 R14 1.84005 -0.00242 -0.00585 0.00112 -0.00473 1.83532 R15 2.69031 -0.00085 -0.00119 -0.00612 -0.00731 2.68299 R16 1.83734 -0.00323 -0.00709 0.00074 -0.00634 1.83099 R17 2.07643 0.00248 0.00643 0.00171 0.00815 2.08457 R18 2.07609 0.00165 0.00602 -0.00281 0.00321 2.07930 A1 1.96463 0.00477 0.03463 -0.00349 0.03259 1.99722 A2 1.83077 -0.01024 -0.06857 0.01894 -0.05299 1.77779 A3 1.83202 -0.01004 -0.06722 0.01796 -0.05264 1.77938 A4 1.97425 0.00717 0.05713 -0.01457 0.04258 2.01684 A5 1.97424 0.00716 0.05733 -0.01501 0.04232 2.01656 A6 1.87626 -0.00136 -0.02678 0.00080 -0.03106 1.84520 A7 2.23095 -0.00205 -0.01477 -0.02310 -0.03787 2.19308 A8 1.91035 -0.00847 -0.04904 0.00366 -0.04529 1.86506 A9 1.92007 0.00194 -0.00285 -0.00638 -0.00840 1.91168 A10 1.92055 0.00170 -0.01213 -0.00493 -0.01700 1.90355 A11 1.91417 0.00348 0.03174 0.00348 0.03435 1.94852 A12 1.90289 0.00227 0.01892 0.00150 0.01892 1.92180 A13 1.89565 -0.00081 0.01542 0.00274 0.01662 1.91228 A14 2.08565 -0.00287 -0.03902 -0.01884 -0.05786 2.02779 A15 2.08664 -0.00270 -0.03809 -0.01800 -0.05609 2.03055 A16 1.93011 -0.00054 -0.00507 -0.00152 -0.00670 1.92341 A17 1.92900 0.00112 -0.01084 0.02688 0.01596 1.94496 A18 1.90191 -0.00076 -0.00673 -0.00279 -0.00953 1.89238 A19 1.89577 -0.00114 -0.01023 0.00439 -0.00590 1.88987 A20 1.91112 0.00182 0.03677 -0.02116 0.01563 1.92674 A21 1.89557 -0.00048 -0.00290 -0.00631 -0.00921 1.88636 A22 1.85545 0.00157 0.00764 0.00156 0.00920 1.86465 A23 1.85069 0.00410 0.02328 0.00741 0.03068 1.88137 A24 1.91462 -0.00633 -0.02898 0.00563 -0.02336 1.89126 A25 1.90525 -0.00036 -0.01604 0.02190 0.00605 1.91130 A26 1.91345 -0.00137 -0.01115 -0.01103 -0.02211 1.89134 A27 1.91617 0.00389 0.02763 -0.00606 0.02125 1.93742 A28 1.92450 0.00427 0.03002 -0.01175 0.01761 1.94212 A29 1.88958 -0.00004 -0.00075 0.00156 0.00021 1.88979 D1 3.14006 -0.00000 -0.00009 -0.00195 -0.00203 3.13803 D2 -0.98941 0.00479 0.04594 -0.00925 0.03325 -0.95616 D3 0.98553 -0.00491 -0.04728 0.00657 -0.03727 0.94825 D4 2.89877 -0.00460 -0.03459 0.04420 0.01213 2.91091 D5 -1.23689 -0.00141 -0.00283 0.04413 0.04056 -1.19633 D6 0.95532 0.01178 0.08862 0.01527 0.10211 1.05743 D7 -2.89365 0.00471 0.03529 -0.04428 -0.01148 -2.90514 D8 1.24117 0.00138 0.00247 -0.04326 -0.04007 1.20110 D9 -0.95105 -0.01182 -0.08886 -0.01468 -0.10177 -1.05282 D10 -3.12227 0.00067 0.01022 0.00468 0.01465 -3.10762 D11 1.05650 0.00051 0.00405 0.00205 0.00563 1.06213 D12 -1.03146 -0.00076 -0.00562 0.00576 0.00087 -1.03059 D13 1.05673 0.00038 0.02581 -0.16695 -0.14097 0.91576 D14 -3.12652 -0.00067 0.00233 -0.14486 -0.14236 3.01431 D15 -1.04480 -0.00106 -0.01214 -0.13810 -0.15006 -1.19486 D16 -3.11846 -0.00037 0.01195 -0.17034 -0.15910 3.00563 D17 -1.01851 -0.00142 -0.01153 -0.14825 -0.16049 -1.17901 D18 1.06320 -0.00180 -0.02601 -0.14149 -0.16819 0.89501 D19 -1.04489 0.00205 0.05904 -0.16406 -0.10450 -1.14939 D20 1.05505 0.00100 0.03556 -0.14197 -0.10588 0.94917 D21 3.13677 0.00062 0.02109 -0.13522 -0.11359 3.02318 D22 -1.08760 0.00037 0.00555 0.02993 0.03549 -1.05211 D23 3.07590 0.00006 0.02900 -0.00522 0.02375 3.09964 D24 1.00842 0.00025 0.01737 0.01199 0.02940 1.03782 D25 2.99805 -0.00016 -0.16976 0.07579 -0.09409 2.90395 D26 0.89774 -0.00083 -0.17562 0.06624 -0.10944 0.78830 D27 -1.16943 0.00023 -0.15825 0.05783 -0.10031 -1.26974 D28 -1.16477 -0.00086 -0.18972 0.09353 -0.09627 -1.26104 D29 3.01811 -0.00154 -0.19558 0.08397 -0.11162 2.90649 D30 0.95094 -0.00047 -0.17821 0.07556 -0.10249 0.84845 D31 0.91250 0.00040 -0.15308 0.06703 -0.08615 0.82635 D32 -1.18781 -0.00028 -0.15894 0.05747 -0.10150 -1.28931 D33 3.02821 0.00079 -0.14157 0.04906 -0.09237 2.93584 D34 3.13566 -0.00066 -0.00565 -0.04355 -0.04926 3.08641 D35 -1.05386 -0.00262 -0.02594 -0.01686 -0.04346 -1.09733 D36 1.02662 0.00240 0.00732 -0.02599 -0.01795 1.00868 Item Value Threshold Converged? Maximum Force 0.064164 0.000450 NO RMS Force 0.012820 0.000300 NO Maximum Displacement 0.313690 0.001800 NO RMS Displacement 0.106858 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.572657 0.000000 3 O 1.473350 2.561402 0.000000 4 C 2.670036 1.427701 3.917037 0.000000 5 O 1.593552 2.458199 2.595358 3.026071 0.000000 6 O 1.593206 2.459523 2.594836 3.024153 2.540401 7 C 3.909247 2.375192 4.892742 1.528762 4.389685 8 O 4.186072 2.708996 4.894446 2.417319 5.098720 9 O 6.282275 4.758451 7.262135 3.735531 6.594311 10 C 5.163039 3.735441 6.292442 2.520082 5.447450 11 H 2.960087 2.070058 4.281598 1.095791 2.702058 12 H 2.940603 2.064359 4.265318 1.095927 3.422021 13 H 2.195411 3.344605 2.952331 3.887997 0.962634 14 H 2.196808 3.346008 2.955458 3.885038 2.792816 15 H 4.186805 2.675350 5.015248 2.147730 4.485749 16 H 3.689486 2.307062 4.160862 2.561041 4.756961 17 H 7.066826 5.583137 8.118720 4.446048 7.313275 18 H 5.283319 4.009276 6.537392 2.648340 5.247696 19 H 5.372973 4.053004 6.531993 2.849978 5.815502 6 7 8 9 10 6 O 0.000000 7 C 4.361378 0.000000 8 O 4.504308 1.417563 0.000000 9 O 6.611321 2.385421 2.888693 0.000000 10 C 5.336245 1.521129 2.382464 1.419779 0.000000 11 H 3.443848 2.184838 3.370541 4.038229 2.852232 12 H 2.678198 2.165718 2.728659 4.083713 2.725054 13 H 2.792767 5.307299 5.994744 7.490927 6.299287 14 H 0.962613 5.281378 5.463963 7.505287 6.195141 15 H 4.974033 1.100822 2.075784 2.517165 2.136588 16 H 4.211369 1.936560 0.971209 3.718105 3.219982 17 H 7.269352 3.226974 3.715534 0.968920 1.948176 18 H 5.455979 2.156717 3.326179 2.086975 1.103110 19 H 5.229857 2.139918 2.528095 2.088097 1.100317 11 12 13 14 15 11 H 0.000000 12 H 1.790571 0.000000 13 H 3.520882 4.129051 0.000000 14 H 4.151677 3.493039 2.705498 0.000000 15 H 2.449404 3.059854 5.438713 5.872982 0.000000 16 H 3.526489 3.011371 5.647514 5.166145 2.300171 17 H 4.669701 4.646943 8.174889 8.131070 3.436807 18 H 2.547940 2.859646 6.035900 6.227004 2.559259 19 H 3.363755 2.623856 6.605439 6.059345 3.034271 16 17 18 19 16 H 0.000000 17 H 4.600687 0.000000 18 H 4.054658 2.345816 0.000000 19 H 3.442475 2.316867 1.785734 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.019941 0.086061 -0.080014 2 8 0 -0.481290 0.332112 -0.292761 3 8 0 -2.886030 1.160067 -0.596890 4 6 0 0.566488 -0.547039 0.116610 5 8 0 -2.219559 -1.343219 -0.755825 6 8 0 -2.099824 -0.164440 1.491347 7 6 0 1.885063 0.130609 -0.256578 8 8 0 1.923269 1.448075 0.265254 9 8 0 4.252496 -0.149342 -0.340968 10 6 0 3.078827 -0.635201 0.293236 11 1 0 0.451857 -1.513265 -0.387398 12 1 0 0.510248 -0.690154 1.201696 13 1 0 -3.053496 -1.787403 -0.571672 14 1 0 -2.923557 -0.535732 1.823356 15 1 0 1.967777 0.150174 -1.354114 16 1 0 1.176357 1.928251 -0.128193 17 1 0 5.011653 -0.606459 0.050863 18 1 0 2.944107 -1.713424 0.103140 19 1 0 3.119404 -0.479134 1.381673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8908948 0.4794150 0.4606622 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 712.3111847412 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.469193338 A.U. after 13 cycles Convg = 0.3045D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022354327 RMS 0.004072791 Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00246 0.01328 0.01399 0.02462 Eigenvalues --- 0.04395 0.04833 0.05083 0.05248 0.05291 Eigenvalues --- 0.05489 0.05495 0.05750 0.05970 0.07083 Eigenvalues --- 0.11087 0.11483 0.13609 0.13694 0.14206 Eigenvalues --- 0.14794 0.14970 0.16000 0.16000 0.16019 Eigenvalues --- 0.16512 0.17552 0.19871 0.21632 0.21984 Eigenvalues --- 0.22006 0.22316 0.24809 0.27757 0.28204 Eigenvalues --- 0.34196 0.34216 0.34425 0.34569 0.34597 Eigenvalues --- 0.41309 0.42104 0.49403 0.51165 0.51308 Eigenvalues --- 0.63700 0.77060 0.81457 0.93973 0.99107 Eigenvalues --- 1.030061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.857 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.39478 -0.39478 Cosine: 0.857 > 0.500 Length: 1.166 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.14657289 RMS(Int)= 0.01238287 Iteration 2 RMS(Cart)= 0.02727228 RMS(Int)= 0.00032594 Iteration 3 RMS(Cart)= 0.00030999 RMS(Int)= 0.00025462 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97189 0.01280 0.02883 0.00943 0.03826 3.01015 R2 2.78423 -0.00047 0.00215 -0.00313 -0.00098 2.78325 R3 3.01138 0.02235 0.03850 0.01901 0.05751 3.06889 R4 3.01072 0.02197 0.03832 0.01853 0.05685 3.06757 R5 2.69796 0.00894 0.02386 0.01171 0.03557 2.73354 R6 2.88894 0.00062 -0.00386 0.00681 0.00295 2.89189 R7 2.07075 -0.00027 -0.00168 -0.00164 -0.00333 2.06742 R8 2.07100 0.00004 -0.00084 -0.00030 -0.00114 2.06986 R9 1.81911 0.00580 0.01651 0.00231 0.01882 1.83793 R10 1.81907 0.00573 0.01651 0.00217 0.01868 1.83775 R11 2.67881 -0.00079 -0.00402 -0.00153 -0.00554 2.67326 R12 2.87452 -0.00077 -0.00456 0.00218 -0.00238 2.87213 R13 2.08025 0.00073 0.00133 0.00167 0.00300 2.08326 R14 1.83532 -0.00040 -0.00187 0.00015 -0.00172 1.83360 R15 2.68299 -0.00059 -0.00289 -0.00203 -0.00492 2.67807 R16 1.83099 -0.00024 -0.00250 0.00098 -0.00152 1.82947 R17 2.08457 0.00025 0.00322 -0.00075 0.00247 2.08704 R18 2.07930 0.00046 0.00127 0.00040 0.00166 2.08096 A1 1.99722 0.00025 0.01287 -0.00615 0.00701 2.00424 A2 1.77779 -0.00159 -0.02092 0.00585 -0.01577 1.76202 A3 1.77938 -0.00185 -0.02078 0.00377 -0.01771 1.76168 A4 2.01684 0.00080 0.01681 -0.00525 0.01158 2.02841 A5 2.01656 0.00099 0.01671 -0.00421 0.01252 2.02908 A6 1.84520 0.00088 -0.01226 0.00870 -0.00459 1.84061 A7 2.19308 -0.00319 -0.01495 -0.01907 -0.03402 2.15906 A8 1.86506 -0.00125 -0.01788 0.00227 -0.01562 1.84944 A9 1.91168 -0.00004 -0.00331 -0.01366 -0.01687 1.89481 A10 1.90355 0.00041 -0.00671 0.00840 0.00182 1.90537 A11 1.94852 -0.00012 0.01356 -0.01096 0.00211 1.95063 A12 1.92180 0.00123 0.00747 0.01464 0.02168 1.94348 A13 1.91228 -0.00023 0.00656 -0.00038 0.00564 1.91792 A14 2.02779 -0.00187 -0.02284 -0.01615 -0.03899 1.98879 A15 2.03055 -0.00195 -0.02214 -0.01713 -0.03927 1.99128 A16 1.92341 0.00096 -0.00264 0.00537 0.00258 1.92599 A17 1.94496 -0.00156 0.00630 -0.01680 -0.01054 1.93442 A18 1.89238 0.00030 -0.00376 0.00696 0.00310 1.89548 A19 1.88987 -0.00049 -0.00233 -0.00813 -0.01046 1.87941 A20 1.92674 0.00052 0.00617 0.01447 0.02060 1.94734 A21 1.88636 0.00027 -0.00364 -0.00174 -0.00532 1.88104 A22 1.86465 -0.00040 0.00363 -0.00621 -0.00257 1.86208 A23 1.88137 -0.00021 0.01211 -0.00814 0.00397 1.88534 A24 1.89126 -0.00110 -0.00922 0.00227 -0.00695 1.88431 A25 1.91130 -0.00056 0.00239 -0.00608 -0.00364 1.90766 A26 1.89134 -0.00029 -0.00873 0.00133 -0.00740 1.88394 A27 1.93742 0.00079 0.00839 -0.00261 0.00573 1.94315 A28 1.94212 0.00120 0.00695 0.00836 0.01511 1.95722 A29 1.88979 -0.00008 0.00008 -0.00339 -0.00346 1.88633 D1 3.13803 -0.00007 -0.00080 -0.00228 -0.00309 3.13495 D2 -0.95616 -0.00005 0.01313 -0.00824 0.00417 -0.95200 D3 0.94825 -0.00013 -0.01471 0.00387 -0.01013 0.93813 D4 2.91091 0.00137 0.00479 0.04869 0.05401 2.96492 D5 -1.19633 0.00100 0.01601 0.04216 0.05804 -1.13829 D6 1.05743 0.00367 0.04031 0.03993 0.07985 1.13727 D7 -2.90514 -0.00144 -0.00453 -0.04920 -0.05428 -2.95941 D8 1.20110 -0.00099 -0.01582 -0.04176 -0.05743 1.14366 D9 -1.05282 -0.00355 -0.04018 -0.03891 -0.07869 -1.13151 D10 -3.10762 -0.00056 0.00578 -0.01139 -0.00554 -3.11316 D11 1.06213 0.00036 0.00222 0.00820 0.01017 1.07230 D12 -1.03059 0.00042 0.00034 0.01178 0.01231 -1.01828 D13 0.91576 0.00171 -0.05565 0.31196 0.25632 1.17208 D14 3.01431 0.00071 -0.05620 0.29432 0.23812 -3.03076 D15 -1.19486 0.00030 -0.05924 0.28656 0.22730 -0.96756 D16 3.00563 0.00080 -0.06281 0.29041 0.22741 -3.05015 D17 -1.17901 -0.00020 -0.06336 0.27277 0.20921 -0.96980 D18 0.89501 -0.00061 -0.06640 0.26501 0.19839 1.09340 D19 -1.14939 0.00128 -0.04125 0.29268 0.25165 -0.89773 D20 0.94917 0.00027 -0.04180 0.27504 0.23344 1.18261 D21 3.02318 -0.00014 -0.04484 0.26728 0.22263 -3.03737 D22 -1.05211 -0.00045 0.01401 0.03794 0.05190 -1.00021 D23 3.09964 0.00119 0.00937 0.06055 0.06989 -3.11366 D24 1.03782 0.00086 0.01160 0.05922 0.07091 1.10873 D25 2.90395 -0.00047 -0.03715 -0.05758 -0.09480 2.80915 D26 0.78830 -0.00043 -0.04320 -0.05213 -0.09535 0.69295 D27 -1.26974 0.00016 -0.03960 -0.04541 -0.08499 -1.35472 D28 -1.26104 -0.00059 -0.03801 -0.06681 -0.10483 -1.36588 D29 2.90649 -0.00054 -0.04407 -0.06135 -0.10538 2.80111 D30 0.84845 0.00005 -0.04046 -0.05463 -0.09502 0.75343 D31 0.82635 -0.00009 -0.03401 -0.05508 -0.08915 0.73720 D32 -1.28931 -0.00004 -0.04007 -0.04963 -0.08970 -1.37901 D33 2.93584 0.00054 -0.03646 -0.04291 -0.07933 2.85651 D34 3.08641 -0.00013 -0.01945 -0.02311 -0.04258 3.04383 D35 -1.09733 -0.00104 -0.01716 -0.03073 -0.04804 -1.14537 D36 1.00868 0.00021 -0.00708 -0.03115 -0.03805 0.97063 Item Value Threshold Converged? Maximum Force 0.022354 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.606465 0.001800 NO RMS Displacement 0.169767 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.592902 0.000000 3 O 1.472832 2.584038 0.000000 4 C 2.680861 1.446524 3.941683 0.000000 5 O 1.623986 2.481528 2.630601 3.012861 0.000000 6 O 1.623290 2.480635 2.630540 3.004910 2.584134 7 C 3.922825 2.377407 4.928966 1.530322 4.375940 8 O 4.330691 2.849247 5.131155 2.418428 5.201644 9 O 6.247296 4.716319 7.244187 3.710009 6.441161 10 C 5.170329 3.738111 6.321593 2.511245 5.338728 11 H 2.948426 2.072923 4.277636 1.094031 2.652786 12 H 2.936677 2.081518 4.272199 1.095325 3.396387 13 H 2.205806 3.370773 2.945775 3.894338 0.972592 14 H 2.206724 3.370317 2.949589 3.885995 2.841482 15 H 4.106999 2.564159 4.916599 2.152571 4.450375 16 H 3.816069 2.435375 4.404337 2.536667 4.906782 17 H 7.047287 5.557078 8.115488 4.429449 7.149639 18 H 5.187204 3.929358 6.443610 2.595976 5.017832 19 H 5.494792 4.157533 6.698494 2.876962 5.790358 6 7 8 9 10 6 O 0.000000 7 C 4.347321 0.000000 8 O 4.519308 1.414629 0.000000 9 O 6.636563 2.376326 2.930931 0.000000 10 C 5.385354 1.519868 2.370084 1.417175 0.000000 11 H 3.417233 2.186381 3.371982 3.926208 2.747907 12 H 2.629736 2.182269 2.640968 4.178294 2.839183 13 H 2.842410 5.310857 6.097620 7.364543 6.221033 14 H 0.972498 5.284453 5.485508 7.545735 6.261501 15 H 4.894007 1.102412 2.088867 2.466568 2.132686 16 H 4.120781 1.931586 0.970298 3.767437 3.208598 17 H 7.328415 3.219195 3.727809 0.968115 1.947967 18 H 5.435164 2.153915 3.302844 2.089725 1.104415 19 H 5.386624 2.133961 2.468385 2.096982 1.101198 11 12 13 14 15 11 H 0.000000 12 H 1.792193 0.000000 13 H 3.502019 4.123571 0.000000 14 H 4.147267 3.471449 2.759466 0.000000 15 H 2.526203 3.074837 5.420968 5.814404 0.000000 16 H 3.560907 2.820635 5.780638 5.083438 2.338714 17 H 4.548821 4.771264 8.041016 8.208826 3.401801 18 H 2.375973 2.961945 5.841900 6.225023 2.589644 19 H 3.272321 2.778729 6.612040 6.234245 3.021804 16 17 18 19 16 H 0.000000 17 H 4.622940 0.000000 18 H 4.030348 2.368988 0.000000 19 H 3.378908 2.317639 1.785268 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.036155 -0.050484 -0.137628 2 8 0 0.482766 -0.301771 -0.384964 3 8 0 2.935246 -0.889926 -0.947694 4 6 0 -0.566390 0.409624 0.311901 5 8 0 2.133010 1.551517 -0.385704 6 8 0 2.127320 -0.245466 1.471328 7 6 0 -1.884187 -0.174007 -0.202560 8 8 0 -2.022842 -1.518606 0.214580 9 8 0 -4.190304 0.328556 -0.478566 10 6 0 -3.069915 0.603671 0.344492 11 1 0 -0.477257 1.475327 0.081174 12 1 0 -0.453830 0.251058 1.389827 13 1 0 2.987403 1.939654 -0.130171 14 1 0 2.978655 0.024314 1.856295 15 1 0 -1.902360 -0.086538 -1.301346 16 1 0 -1.246936 -1.995578 -0.120005 17 1 0 -4.965152 0.751221 -0.080807 18 1 0 -2.829145 1.681515 0.348296 19 1 0 -3.232335 0.286126 1.386328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7547736 0.4775918 0.4595058 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.7340311776 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.471655407 A.U. after 15 cycles Convg = 0.4628D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003297519 RMS 0.001217741 Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.87D-01 RLast= 7.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00376 0.01342 0.01387 0.02458 Eigenvalues --- 0.03835 0.04528 0.05075 0.05291 0.05302 Eigenvalues --- 0.05489 0.05586 0.05876 0.06065 0.07021 Eigenvalues --- 0.11028 0.11561 0.13575 0.13652 0.14077 Eigenvalues --- 0.14745 0.14796 0.16000 0.16006 0.16045 Eigenvalues --- 0.16348 0.17820 0.19838 0.21511 0.21957 Eigenvalues --- 0.21989 0.22306 0.24416 0.28005 0.28182 Eigenvalues --- 0.34181 0.34233 0.34449 0.34570 0.34618 Eigenvalues --- 0.41586 0.42138 0.46125 0.51163 0.51330 Eigenvalues --- 0.63427 0.77060 0.81493 0.93836 0.99110 Eigenvalues --- 1.030641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.622 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83392 0.16608 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.12962568 RMS(Int)= 0.00401961 Iteration 2 RMS(Cart)= 0.00661856 RMS(Int)= 0.00002100 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00002004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01015 -0.00134 -0.00635 0.01743 0.01108 3.02123 R2 2.78325 -0.00119 0.00016 -0.00082 -0.00065 2.78260 R3 3.06889 0.00215 -0.00955 0.02996 0.02041 3.08930 R4 3.06757 0.00261 -0.00944 0.03001 0.02056 3.08814 R5 2.73354 0.00224 -0.00591 0.02057 0.01466 2.74820 R6 2.89189 -0.00238 -0.00049 -0.00603 -0.00652 2.88537 R7 2.06742 0.00043 0.00055 -0.00033 0.00022 2.06764 R8 2.06986 -0.00075 0.00019 -0.00229 -0.00210 2.06776 R9 1.83793 -0.00253 -0.00313 0.00638 0.00325 1.84118 R10 1.83775 -0.00245 -0.00310 0.00639 0.00329 1.84104 R11 2.67326 0.00277 0.00092 0.00308 0.00401 2.67727 R12 2.87213 0.00330 0.00040 0.00782 0.00822 2.88035 R13 2.08326 -0.00097 -0.00050 -0.00057 -0.00107 2.08218 R14 1.83360 0.00125 0.00029 0.00104 0.00133 1.83493 R15 2.67807 0.00098 0.00082 -0.00013 0.00069 2.67876 R16 1.82947 0.00065 0.00025 0.00021 0.00047 1.82994 R17 2.08704 -0.00059 -0.00041 -0.00030 -0.00071 2.08633 R18 2.08096 -0.00029 -0.00028 0.00040 0.00013 2.08109 A1 2.00424 0.00045 -0.00116 0.00594 0.00476 2.00900 A2 1.76202 0.00027 0.00262 -0.00723 -0.00459 1.75743 A3 1.76168 0.00093 0.00294 -0.00550 -0.00255 1.75913 A4 2.02841 -0.00072 -0.00192 0.00266 0.00074 2.02915 A5 2.02908 -0.00103 -0.00208 0.00226 0.00018 2.02926 A6 1.84061 0.00046 0.00076 -0.00043 0.00036 1.84096 A7 2.15906 -0.00127 0.00565 -0.02026 -0.01461 2.14445 A8 1.84944 0.00056 0.00259 -0.00598 -0.00344 1.84600 A9 1.89481 0.00097 0.00280 0.00801 0.01082 1.90563 A10 1.90537 -0.00064 -0.00030 -0.00985 -0.01025 1.89513 A11 1.95063 0.00030 -0.00035 0.00694 0.00663 1.95726 A12 1.94348 -0.00164 -0.00360 -0.00417 -0.00782 1.93567 A13 1.91792 0.00049 -0.00094 0.00456 0.00369 1.92160 A14 1.98879 -0.00053 0.00648 -0.02154 -0.01506 1.97373 A15 1.99128 -0.00051 0.00652 -0.02168 -0.01516 1.97612 A16 1.92599 -0.00037 -0.00043 0.00359 0.00313 1.92912 A17 1.93442 0.00106 0.00175 0.00274 0.00447 1.93889 A18 1.89548 -0.00071 -0.00051 -0.00802 -0.00851 1.88697 A19 1.87941 0.00076 0.00174 0.00484 0.00655 1.88596 A20 1.94734 -0.00079 -0.00342 -0.00376 -0.00718 1.94016 A21 1.88104 0.00010 0.00088 0.00070 0.00160 1.88264 A22 1.86208 0.00095 0.00043 0.00333 0.00375 1.86583 A23 1.88534 -0.00004 -0.00066 0.00105 0.00039 1.88573 A24 1.88431 0.00055 0.00116 -0.00214 -0.00099 1.88332 A25 1.90766 0.00053 0.00060 0.00163 0.00223 1.90989 A26 1.88394 0.00032 0.00123 -0.00062 0.00060 1.88454 A27 1.94315 -0.00047 -0.00095 0.00124 0.00029 1.94344 A28 1.95722 -0.00078 -0.00251 0.00185 -0.00065 1.95657 A29 1.88633 -0.00009 0.00057 -0.00195 -0.00136 1.88497 D1 3.13495 0.00002 0.00051 -0.00133 -0.00081 3.13413 D2 -0.95200 -0.00042 -0.00069 0.00024 -0.00044 -0.95244 D3 0.93813 0.00038 0.00168 -0.00363 -0.00196 0.93617 D4 2.96492 0.00223 -0.00897 0.05687 0.04789 3.01281 D5 -1.13829 0.00258 -0.00964 0.06056 0.05093 -1.08736 D6 1.13727 0.00102 -0.01326 0.06533 0.05207 1.18934 D7 -2.95941 -0.00195 0.00901 -0.05563 -0.04660 -3.00601 D8 1.14366 -0.00261 0.00954 -0.06035 -0.05082 1.09285 D9 -1.13151 -0.00123 0.01307 -0.06535 -0.05229 -1.18380 D10 -3.11316 0.00123 0.00092 0.01649 0.01736 -3.09579 D11 1.07230 0.00006 -0.00169 0.00740 0.00571 1.07801 D12 -1.01828 -0.00073 -0.00205 0.00291 0.00091 -1.01736 D13 1.17208 -0.00278 -0.04257 -0.15310 -0.19565 0.97644 D14 -3.03076 -0.00140 -0.03955 -0.14301 -0.18253 3.06990 D15 -0.96756 -0.00109 -0.03775 -0.14546 -0.18319 -1.15075 D16 -3.05015 -0.00111 -0.03777 -0.14335 -0.18110 3.05194 D17 -0.96980 0.00027 -0.03474 -0.13326 -0.16798 -1.13779 D18 1.09340 0.00058 -0.03295 -0.13571 -0.16865 0.92475 D19 -0.89773 -0.00146 -0.04179 -0.13541 -0.17724 -1.07498 D20 1.18261 -0.00009 -0.03877 -0.12533 -0.16412 1.01849 D21 -3.03737 0.00022 -0.03697 -0.12778 -0.16479 3.08102 D22 -1.00021 0.00058 -0.00862 0.00904 0.00044 -0.99978 D23 -3.11366 -0.00096 -0.01161 0.00052 -0.01110 -3.12475 D24 1.10873 -0.00110 -0.01178 -0.00117 -0.01295 1.09578 D25 2.80915 0.00012 0.01574 0.02546 0.04120 2.85035 D26 0.69295 0.00005 0.01584 0.02430 0.04013 0.73308 D27 -1.35472 -0.00031 0.01411 0.02609 0.04020 -1.31453 D28 -1.36588 0.00078 0.01741 0.03457 0.05198 -1.31389 D29 2.80111 0.00071 0.01750 0.03341 0.05091 2.85202 D30 0.75343 0.00034 0.01578 0.03519 0.05098 0.80441 D31 0.73720 0.00032 0.01481 0.03320 0.04801 0.78520 D32 -1.37901 0.00025 0.01490 0.03204 0.04693 -1.33207 D33 2.85651 -0.00012 0.01318 0.03382 0.04700 2.90351 D34 3.04383 -0.00045 0.00707 -0.03984 -0.03276 3.01106 D35 -1.14537 0.00026 0.00798 -0.03846 -0.03048 -1.17584 D36 0.97063 -0.00074 0.00632 -0.03879 -0.03248 0.93815 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.426282 0.001800 NO RMS Displacement 0.130012 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598764 0.000000 3 O 1.472486 2.592694 0.000000 4 C 2.682279 1.454283 3.950208 0.000000 5 O 1.634786 2.489675 2.640263 3.006808 0.000000 6 O 1.634172 2.490952 2.639820 3.000214 2.601740 7 C 3.923647 2.377621 4.942692 1.526870 4.374537 8 O 4.232665 2.736902 4.998571 2.419876 5.126969 9 O 6.281984 4.748173 7.302742 3.718571 6.524887 10 C 5.176295 3.749022 6.339599 2.515843 5.399827 11 H 2.957787 2.087549 4.291813 1.094147 2.650294 12 H 2.923550 2.080011 4.263022 1.094212 3.382873 13 H 2.207019 3.378811 2.926936 3.901558 0.974312 14 H 2.207989 3.380212 2.930279 3.894509 2.871283 15 H 4.182399 2.643617 5.042241 2.142798 4.463523 16 H 3.709713 2.302875 4.251143 2.542640 4.790356 17 H 7.075066 5.583246 8.162290 4.439826 7.257113 18 H 5.258148 4.000022 6.538815 2.620490 5.150807 19 H 5.414587 4.095217 6.606797 2.862746 5.798297 6 7 8 9 10 6 O 0.000000 7 C 4.332771 0.000000 8 O 4.481246 1.416749 0.000000 9 O 6.583550 2.379343 2.909757 0.000000 10 C 5.309129 1.524217 2.380998 1.417539 0.000000 11 H 3.420134 2.188114 3.376469 3.998475 2.833522 12 H 2.605294 2.172775 2.709795 4.113492 2.760806 13 H 2.872239 5.317812 6.035392 7.455307 6.291012 14 H 0.974238 5.279779 5.452932 7.509075 6.205140 15 H 4.944332 1.101844 2.085276 2.489914 2.137253 16 H 4.144396 1.936500 0.971002 3.750853 3.220413 17 H 7.242948 3.221593 3.703045 0.968362 1.948729 18 H 5.393004 2.159085 3.319365 2.089954 1.104041 19 H 5.222683 2.138250 2.501888 2.096903 1.101265 11 12 13 14 15 11 H 0.000000 12 H 1.793691 0.000000 13 H 3.516061 4.128986 0.000000 14 H 4.169311 3.465654 2.804975 0.000000 15 H 2.460236 3.063613 5.435942 5.866874 0.000000 16 H 3.528599 2.939289 5.677383 5.100702 2.332950 17 H 4.652459 4.686097 8.158381 8.142735 3.425989 18 H 2.503976 2.871490 5.984813 6.207860 2.576466 19 H 3.362229 2.680263 6.631324 6.091411 3.030114 16 17 18 19 16 H 0.000000 17 H 4.602605 0.000000 18 H 4.047815 2.380886 0.000000 19 H 3.409678 2.307110 1.784138 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.034754 0.080585 -0.098503 2 8 0 -0.480172 0.353737 -0.352881 3 8 0 -2.948638 1.068805 -0.695538 4 6 0 0.568284 -0.509528 0.167173 5 8 0 -2.167434 -1.452820 -0.649494 6 8 0 -2.061957 -0.037660 1.531159 7 6 0 1.885642 0.142801 -0.245581 8 8 0 1.947535 1.477989 0.224122 9 8 0 4.233645 -0.215436 -0.386372 10 6 0 3.076718 -0.615630 0.328318 11 1 0 0.453115 -1.511151 -0.257851 12 1 0 0.477548 -0.550711 1.256839 13 1 0 -3.040164 -1.848190 -0.472550 14 1 0 -2.924062 -0.326643 1.881021 15 1 0 1.957703 0.103914 -1.344378 16 1 0 1.174594 1.940824 -0.138080 17 1 0 5.005611 -0.603077 0.051266 18 1 0 2.901075 -1.701454 0.233237 19 1 0 3.148182 -0.375056 1.400607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8045561 0.4779807 0.4596795 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.5341022042 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.472809890 A.U. after 15 cycles Convg = 0.4947D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005137294 RMS 0.001257046 Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 5.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00417 0.01259 0.01377 0.02367 Eigenvalues --- 0.02567 0.04514 0.05040 0.05291 0.05300 Eigenvalues --- 0.05489 0.05570 0.06019 0.06150 0.07121 Eigenvalues --- 0.11034 0.11538 0.13610 0.13651 0.14018 Eigenvalues --- 0.14774 0.15530 0.16000 0.16015 0.16135 Eigenvalues --- 0.16461 0.17908 0.19961 0.21461 0.21957 Eigenvalues --- 0.21991 0.22666 0.24723 0.28127 0.28416 Eigenvalues --- 0.34213 0.34244 0.34455 0.34571 0.34605 Eigenvalues --- 0.41691 0.42209 0.51153 0.51306 0.53590 Eigenvalues --- 0.69771 0.77061 0.81329 0.93547 0.99110 Eigenvalues --- 1.030611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.636 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.27866 -0.06920 -0.32191 0.11246 Cosine: 0.888 > 0.710 Length: 1.397 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01914101 RMS(Int)= 0.00048979 Iteration 2 RMS(Cart)= 0.00051362 RMS(Int)= 0.00008582 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02123 -0.00514 0.00289 -0.00164 0.00124 3.02247 R2 2.78260 -0.00086 -0.00100 0.00037 -0.00063 2.78197 R3 3.08930 -0.00435 0.00676 0.00129 0.00806 3.09735 R4 3.08814 -0.00435 0.00672 0.00138 0.00810 3.09624 R5 2.74820 -0.00174 0.00474 0.00136 0.00610 2.75430 R6 2.88537 0.00014 -0.00010 -0.00300 -0.00310 2.88227 R7 2.06764 -0.00016 -0.00016 -0.00019 -0.00035 2.06729 R8 2.06776 0.00016 -0.00058 0.00033 -0.00026 2.06750 R9 1.84118 -0.00361 0.00014 -0.00198 -0.00184 1.83935 R10 1.84104 -0.00362 0.00013 -0.00198 -0.00185 1.83919 R11 2.67727 -0.00104 0.00110 -0.00270 -0.00160 2.67567 R12 2.88035 -0.00077 0.00309 -0.00433 -0.00124 2.87912 R13 2.08218 -0.00005 -0.00005 -0.00020 -0.00025 2.08193 R14 1.83493 0.00017 0.00054 0.00015 0.00069 1.83562 R15 2.67876 0.00022 -0.00002 0.00098 0.00097 2.67973 R16 1.82994 0.00035 0.00052 0.00012 0.00065 1.83058 R17 2.08633 -0.00013 -0.00060 0.00022 -0.00037 2.08596 R18 2.08109 -0.00035 0.00002 -0.00080 -0.00078 2.08031 A1 2.00900 0.00025 -0.00087 0.00724 0.00627 2.01527 A2 1.75743 0.00096 0.00138 -0.00050 0.00112 1.75855 A3 1.75913 0.00106 0.00150 0.00093 0.00268 1.76180 A4 2.02915 -0.00091 -0.00216 -0.00188 -0.00407 2.02509 A5 2.02926 -0.00099 -0.00209 -0.00261 -0.00472 2.02454 A6 1.84096 0.00011 0.00263 -0.00298 -0.00001 1.84095 A7 2.14445 -0.00003 -0.00694 -0.00000 -0.00694 2.13751 A8 1.84600 0.00072 0.00086 -0.00123 -0.00039 1.84560 A9 1.90563 -0.00055 0.00043 -0.00388 -0.00355 1.90208 A10 1.89513 -0.00000 -0.00056 0.00159 0.00101 1.89614 A11 1.95726 -0.00046 -0.00157 -0.00078 -0.00226 1.95499 A12 1.93567 0.00020 0.00024 0.00205 0.00244 1.93810 A13 1.92160 0.00011 0.00034 0.00207 0.00258 1.92419 A14 1.97373 -0.00009 -0.00586 -0.00198 -0.00784 1.96589 A15 1.97612 -0.00021 -0.00614 -0.00268 -0.00882 1.96730 A16 1.92912 -0.00013 0.00217 -0.00408 -0.00192 1.92720 A17 1.93889 -0.00054 -0.00276 -0.00082 -0.00358 1.93531 A18 1.88697 0.00058 -0.00065 0.00567 0.00500 1.89197 A19 1.88596 0.00028 0.00030 0.00042 0.00072 1.88668 A20 1.94016 -0.00019 0.00056 -0.00249 -0.00193 1.93823 A21 1.88264 -0.00000 0.00037 0.00134 0.00169 1.88433 A22 1.86583 -0.00093 -0.00053 -0.00450 -0.00502 1.86081 A23 1.88573 -0.00027 -0.00251 0.00181 -0.00070 1.88504 A24 1.88332 0.00094 0.00089 0.00160 0.00249 1.88581 A25 1.90989 -0.00037 -0.00082 -0.00183 -0.00268 1.90721 A26 1.88454 0.00005 0.00110 -0.00027 0.00083 1.88537 A27 1.94344 -0.00030 -0.00111 0.00116 0.00006 1.94350 A28 1.95657 -0.00055 0.00100 -0.00323 -0.00216 1.95441 A29 1.88497 0.00022 -0.00113 0.00248 0.00139 1.88636 D1 3.13413 -0.00002 -0.00064 -0.00005 -0.00069 3.13344 D2 -0.95244 -0.00033 -0.00299 0.00139 -0.00135 -0.95379 D3 0.93617 0.00032 0.00152 -0.00163 -0.00036 0.93580 D4 3.01281 0.00220 0.02329 0.04476 0.06787 3.08068 D5 -1.08736 0.00269 0.02179 0.05239 0.07421 -1.01315 D6 1.18934 0.00071 0.01975 0.04472 0.06463 1.25397 D7 -3.00601 -0.00215 -0.02306 -0.04389 -0.06677 -3.07278 D8 1.09285 -0.00267 -0.02168 -0.05216 -0.07387 1.01897 D9 -1.18380 -0.00074 -0.01961 -0.04491 -0.06467 -1.24847 D10 -3.09579 -0.00032 0.00203 0.00089 0.00295 -3.09284 D11 1.07801 0.00011 0.00309 0.00461 0.00775 1.08576 D12 -1.01736 0.00030 0.00274 0.00344 0.00611 -1.01126 D13 0.97644 0.00053 0.01502 -0.00148 0.01353 0.98997 D14 3.06990 0.00044 0.01502 -0.00417 0.01083 3.08073 D15 -1.15075 0.00048 0.01344 0.00046 0.01388 -1.13687 D16 3.05194 0.00006 0.01506 -0.00737 0.00777 3.05970 D17 -1.13779 -0.00004 0.01506 -0.01006 0.00507 -1.13272 D18 0.92475 0.00001 0.01347 -0.00543 0.00812 0.93287 D19 -1.07498 0.00001 0.01507 -0.00372 0.01129 -1.06369 D20 1.01849 -0.00008 0.01507 -0.00642 0.00859 1.02708 D21 3.08102 -0.00004 0.01348 -0.00179 0.01164 3.09266 D22 -0.99978 -0.00022 0.00700 0.00164 0.00863 -0.99114 D23 -3.12475 0.00034 0.00888 0.00489 0.01376 -3.11099 D24 1.09578 0.00028 0.00794 0.00443 0.01238 1.10816 D25 2.85035 0.00026 0.00221 0.00961 0.01183 2.86219 D26 0.73308 0.00027 0.00352 0.00831 0.01183 0.74491 D27 -1.31453 0.00017 0.00468 0.00650 0.01116 -1.30336 D28 -1.31389 -0.00005 0.00335 0.00434 0.00772 -1.30618 D29 2.85202 -0.00005 0.00467 0.00304 0.00771 2.85973 D30 0.80441 -0.00014 0.00583 0.00123 0.00705 0.81146 D31 0.78520 -0.00013 0.00439 0.00237 0.00678 0.79198 D32 -1.33207 -0.00012 0.00571 0.00107 0.00677 -1.32530 D33 2.90351 -0.00022 0.00687 -0.00074 0.00611 2.90961 D34 3.01106 -0.00009 -0.01251 -0.02203 -0.03453 2.97653 D35 -1.17584 -0.00012 -0.01367 -0.02256 -0.03619 -1.21203 D36 0.93815 -0.00043 -0.01500 -0.02081 -0.03587 0.90228 Item Value Threshold Converged? Maximum Force 0.005137 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.073789 0.001800 NO RMS Displacement 0.019191 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599422 0.000000 3 O 1.472153 2.598128 0.000000 4 C 2.680584 1.457513 3.954349 0.000000 5 O 1.639050 2.494644 2.640345 3.006339 0.000000 6 O 1.638457 2.497541 2.639381 3.000861 2.608534 7 C 3.922529 2.378481 4.951688 1.525230 4.374432 8 O 4.235691 2.741695 5.017099 2.416213 5.131212 9 O 6.282513 4.751120 7.314987 3.718259 6.524978 10 C 5.171106 3.748497 6.344332 2.510858 5.389989 11 H 2.954472 2.087659 4.291039 1.093963 2.646443 12 H 2.918463 2.083442 4.262531 1.094076 3.377623 13 H 2.204985 3.382360 2.893646 3.917649 0.973339 14 H 2.205326 3.384932 2.895661 3.911586 2.900651 15 H 4.181751 2.640802 5.049784 2.144994 4.469077 16 H 3.705105 2.298411 4.265399 2.531085 4.790760 17 H 7.072713 5.584013 8.170519 4.438080 7.258371 18 H 5.249431 3.996057 6.535666 2.616550 5.134263 19 H 5.406514 4.095084 6.611145 2.852402 5.781268 6 7 8 9 10 6 O 0.000000 7 C 4.331773 0.000000 8 O 4.477194 1.415905 0.000000 9 O 6.581758 2.381364 2.907458 0.000000 10 C 5.305627 1.523564 2.380405 1.418050 0.000000 11 H 3.423099 2.184920 3.372434 3.997039 2.823569 12 H 2.600484 2.172973 2.702907 4.113716 2.760948 13 H 2.902356 5.327314 6.045564 7.468229 6.300242 14 H 0.973260 5.288046 5.444939 7.521442 6.219359 15 H 4.945221 1.101710 2.083090 2.496712 2.137851 16 H 4.128438 1.932600 0.971366 3.753099 3.217780 17 H 7.234452 3.220863 3.688172 0.968704 1.948960 18 H 5.393290 2.156397 3.318082 2.090291 1.103843 19 H 5.213113 2.137998 2.505174 2.095538 1.100855 11 12 13 14 15 11 H 0.000000 12 H 1.795045 0.000000 13 H 3.532930 4.151461 0.000000 14 H 4.200130 3.480927 2.864222 0.000000 15 H 2.463929 3.066280 5.441918 5.876410 0.000000 16 H 3.519367 2.920677 5.675949 5.073116 2.331314 17 H 4.655283 4.681272 8.176798 8.151818 3.436288 18 H 2.491727 2.879374 5.992605 6.235107 2.572170 19 H 3.344819 2.672460 6.638327 6.097786 3.031018 16 17 18 19 16 H 0.000000 17 H 4.593223 0.000000 18 H 4.042064 2.394264 0.000000 19 H 3.408471 2.293415 1.784547 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.033102 -0.077798 -0.100022 2 8 0 0.480271 -0.351779 -0.367978 3 8 0 2.961044 -1.042593 -0.712663 4 6 0 -0.569763 0.501413 0.174087 5 8 0 2.163618 1.472582 -0.615554 6 8 0 2.057043 0.002019 1.536314 7 6 0 -1.885991 -0.141042 -0.251498 8 8 0 -1.952165 -1.480039 0.204016 9 8 0 -4.236047 0.222132 -0.378916 10 6 0 -3.073119 0.616099 0.330490 11 1 0 -0.454909 1.509889 -0.234005 12 1 0 -0.476513 0.521107 1.264004 13 1 0 3.054203 1.839897 -0.476531 14 1 0 2.935406 0.228962 1.888748 15 1 0 -1.957490 -0.092657 -1.349820 16 1 0 -1.172666 -1.934615 -0.155557 17 1 0 -5.006153 0.584262 0.083885 18 1 0 -2.894068 1.701367 0.237743 19 1 0 -3.141224 0.371377 1.401637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8058570 0.4775736 0.4593913 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.2253340627 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.473533354 A.U. after 15 cycles Convg = 0.5024D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007168049 RMS 0.001476023 Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.39D+00 RLast= 1.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00307 0.00417 0.01379 0.01555 Eigenvalues --- 0.02469 0.04590 0.05050 0.05291 0.05298 Eigenvalues --- 0.05489 0.05554 0.06015 0.06242 0.07136 Eigenvalues --- 0.11063 0.11535 0.13583 0.13712 0.14153 Eigenvalues --- 0.14712 0.15034 0.16000 0.16016 0.16349 Eigenvalues --- 0.16537 0.17558 0.19959 0.21466 0.21966 Eigenvalues --- 0.22101 0.22248 0.25910 0.28234 0.28366 Eigenvalues --- 0.34207 0.34250 0.34454 0.34571 0.34605 Eigenvalues --- 0.42094 0.42436 0.51089 0.51271 0.54941 Eigenvalues --- 0.67739 0.77060 0.86295 0.95169 0.99110 Eigenvalues --- 1.038261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 5.07017 -3.33275 -0.37784 -0.61540 0.39467 DIIS coeff's: -0.22421 0.08535 Cosine: 0.910 > 0.560 Length: 1.118 GDIIS step was calculated using 7 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.06291549 RMS(Int)= 0.05017449 Iteration 2 RMS(Cart)= 0.04394205 RMS(Int)= 0.00405262 Iteration 3 RMS(Cart)= 0.00400049 RMS(Int)= 0.00009243 Iteration 4 RMS(Cart)= 0.00002028 RMS(Int)= 0.00009162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02247 -0.00589 0.00385 -0.00544 -0.00159 3.02089 R2 2.78197 -0.00009 -0.00585 0.00399 -0.00187 2.78010 R3 3.09735 -0.00717 0.03025 -0.00293 0.02733 3.12468 R4 3.09624 -0.00715 0.03037 -0.00283 0.02755 3.12378 R5 2.75430 -0.00256 0.02408 0.00042 0.02450 2.77880 R6 2.88227 0.00078 -0.01106 0.00513 -0.00594 2.87633 R7 2.06729 -0.00008 -0.00141 -0.00001 -0.00142 2.06587 R8 2.06750 0.00003 -0.00223 0.00007 -0.00216 2.06535 R9 1.83935 -0.00252 -0.01061 0.00281 -0.00780 1.83154 R10 1.83919 -0.00253 -0.01066 0.00278 -0.00789 1.83131 R11 2.67567 0.00019 -0.00243 0.00301 0.00058 2.67625 R12 2.87912 -0.00031 0.00240 -0.00492 -0.00252 2.87660 R13 2.08193 0.00002 -0.00126 0.00069 -0.00057 2.08136 R14 1.83562 -0.00004 0.00351 -0.00114 0.00237 1.83799 R15 2.67973 -0.00007 0.00313 -0.00049 0.00264 2.68236 R16 1.83058 -0.00006 0.00337 -0.00236 0.00101 1.83159 R17 2.08596 -0.00001 -0.00253 0.00170 -0.00083 2.08513 R18 2.08031 -0.00019 -0.00258 -0.00057 -0.00316 2.07716 A1 2.01527 0.00030 0.01959 0.01289 0.03244 2.04772 A2 1.75855 0.00055 0.00449 -0.00466 0.00004 1.75858 A3 1.76180 0.00039 0.00998 -0.00676 0.00342 1.76523 A4 2.02509 -0.00062 -0.01517 -0.00222 -0.01757 2.00752 A5 2.02454 -0.00057 -0.01724 -0.00187 -0.01931 2.00522 A6 1.84095 0.00022 0.00260 0.00139 0.00429 1.84525 A7 2.13751 0.00071 -0.03451 0.00932 -0.02519 2.11232 A8 1.84560 0.00064 -0.00048 0.00085 0.00032 1.84592 A9 1.90208 -0.00043 -0.00897 -0.00308 -0.01215 1.88993 A10 1.89614 -0.00012 -0.00039 -0.00157 -0.00199 1.89415 A11 1.95499 -0.00004 -0.00758 0.00675 -0.00081 1.95419 A12 1.93810 -0.00003 0.00670 -0.00195 0.00483 1.94294 A13 1.92419 -0.00001 0.00989 -0.00120 0.00879 1.93298 A14 1.96589 -0.00026 -0.03652 -0.00735 -0.04387 1.92202 A15 1.96730 -0.00033 -0.04004 -0.00822 -0.04825 1.91905 A16 1.92720 0.00006 -0.00269 0.00251 -0.00023 1.92697 A17 1.93531 -0.00011 -0.01543 0.00320 -0.01223 1.92308 A18 1.89197 0.00011 0.01319 -0.00323 0.00995 1.90191 A19 1.88668 0.00004 0.00366 0.00199 0.00561 1.89229 A20 1.93823 -0.00004 -0.00510 0.00015 -0.00496 1.93327 A21 1.88433 -0.00006 0.00632 -0.00472 0.00163 1.88596 A22 1.86081 0.00011 -0.01601 0.00923 -0.00678 1.85402 A23 1.88504 -0.00020 -0.00590 0.00233 -0.00358 1.88146 A24 1.88581 0.00039 0.00945 -0.00252 0.00694 1.89275 A25 1.90721 0.00008 -0.01020 0.00432 -0.00591 1.90131 A26 1.88537 0.00002 0.00467 -0.00187 0.00280 1.88817 A27 1.94350 -0.00033 -0.00133 -0.00326 -0.00456 1.93895 A28 1.95441 -0.00021 -0.00532 0.00100 -0.00423 1.95018 A29 1.88636 0.00006 0.00248 0.00247 0.00498 1.89134 D1 3.13344 -0.00003 -0.00313 -0.00132 -0.00441 3.12903 D2 -0.95379 -0.00024 -0.00774 -0.00002 -0.00740 -0.96119 D3 0.93580 0.00024 0.00002 -0.00158 -0.00196 0.93384 D4 3.08068 0.00185 0.25251 0.12128 0.37368 -2.82883 D5 -1.01315 0.00226 0.27138 0.13275 0.40408 -0.60907 D6 1.25397 0.00119 0.23896 0.12971 0.36883 1.62280 D7 -3.07278 -0.00192 -0.24850 -0.12226 -0.37068 2.83972 D8 1.01897 -0.00224 -0.27020 -0.13239 -0.40250 0.61647 D9 -1.24847 -0.00115 -0.23898 -0.12915 -0.36830 -1.61677 D10 -3.09284 -0.00002 0.01540 0.01090 0.02633 -3.06652 D11 1.08576 -0.00011 0.02940 0.00407 0.03348 1.11924 D12 -1.01126 0.00022 0.02292 0.00827 0.03115 -0.98011 D13 0.98997 0.00022 0.03198 -0.00101 0.03094 1.02091 D14 3.08073 0.00023 0.02473 0.00519 0.02993 3.11065 D15 -1.13687 0.00017 0.03148 -0.00067 0.03078 -1.10609 D16 3.05970 0.00007 0.01658 -0.00056 0.01607 3.07577 D17 -1.13272 0.00008 0.00933 0.00565 0.01505 -1.11767 D18 0.93287 0.00002 0.01608 -0.00022 0.01590 0.94877 D19 -1.06369 0.00001 0.02928 0.00138 0.03061 -1.03307 D20 1.02708 0.00002 0.02202 0.00758 0.02959 1.05667 D21 3.09266 -0.00005 0.02878 0.00172 0.03045 3.12311 D22 -0.99114 -0.00002 0.03547 0.00756 0.04302 -0.94813 D23 -3.11099 0.00006 0.05381 0.00082 0.05464 -3.05635 D24 1.10816 0.00012 0.04682 0.00527 0.05210 1.16026 D25 2.86219 -0.00005 0.03983 -0.02372 0.01614 2.87833 D26 0.74491 0.00007 0.04178 -0.02080 0.02099 0.76590 D27 -1.30336 -0.00006 0.04181 -0.02506 0.01673 -1.28664 D28 -1.30618 -0.00002 0.02931 -0.01738 0.01195 -1.29422 D29 2.85973 0.00009 0.03125 -0.01446 0.01681 2.87653 D30 0.81146 -0.00003 0.03129 -0.01872 0.01254 0.82400 D31 0.79198 -0.00008 0.02888 -0.01875 0.01014 0.80212 D32 -1.32530 0.00004 0.03082 -0.01583 0.01499 -1.31031 D33 2.90961 -0.00009 0.03085 -0.02009 0.01073 2.92034 D34 2.97653 -0.00014 -0.12997 -0.04670 -0.17666 2.79987 D35 -1.21203 0.00000 -0.13737 -0.04496 -0.18226 -1.39429 D36 0.90228 -0.00029 -0.13857 -0.04338 -0.18202 0.72026 Item Value Threshold Converged? Maximum Force 0.007168 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.402581 0.001800 NO RMS Displacement 0.097337 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598584 0.000000 3 O 1.471166 2.622775 0.000000 4 C 2.672273 1.470479 3.972641 0.000000 5 O 1.653509 2.505292 2.637469 2.997676 0.000000 6 O 1.653034 2.511791 2.635140 2.991287 2.635937 7 C 3.918841 2.386454 4.993126 1.522088 4.375014 8 O 4.242543 2.763217 5.085160 2.413644 5.143925 9 O 6.281616 4.763874 7.366579 3.715042 6.519381 10 C 5.152370 3.751373 6.368016 2.496563 5.357726 11 H 2.944333 2.089528 4.293438 1.093211 2.629607 12 H 2.889279 2.092398 4.253193 1.092935 3.344226 13 H 2.185453 3.352218 2.724576 3.958529 0.969211 14 H 2.182882 3.357691 2.720706 3.951887 3.067617 15 H 4.186237 2.638785 5.098240 2.149392 4.492362 16 H 3.689439 2.294649 4.322869 2.505221 4.793824 17 H 7.053070 5.579376 8.195079 4.426031 7.261582 18 H 5.219012 3.986259 6.532717 2.601397 5.081382 19 H 5.380307 4.102799 6.630618 2.830043 5.729695 6 7 8 9 10 6 O 0.000000 7 C 4.310705 0.000000 8 O 4.443786 1.416210 0.000000 9 O 6.555458 2.387342 2.912274 0.000000 10 C 5.272657 1.522232 2.384371 1.419445 0.000000 11 H 3.429128 2.180992 3.369734 3.989078 2.798944 12 H 2.561371 2.172791 2.690377 4.115087 2.761128 13 H 3.072392 5.334520 6.055772 7.482427 6.323991 14 H 0.969086 5.270353 5.336686 7.521255 6.236022 15 H 4.937301 1.101411 2.079653 2.509608 2.137684 16 H 4.057152 1.929121 0.972621 3.774792 3.217177 17 H 7.169876 3.205693 3.616169 0.969236 1.948171 18 H 5.371315 2.150549 3.319658 2.087983 1.103406 19 H 5.163059 2.137689 2.517626 2.092530 1.099184 11 12 13 14 15 11 H 0.000000 12 H 1.798971 0.000000 13 H 3.577868 4.238145 0.000000 14 H 4.325284 3.507985 3.219230 0.000000 15 H 2.474284 3.070717 5.415326 5.869847 0.000000 16 H 3.502013 2.867260 5.641336 4.885534 2.342105 17 H 4.672149 4.655981 8.225531 8.127031 3.458223 18 H 2.458547 2.895090 6.017475 6.317126 2.561037 19 H 3.306728 2.659881 6.680089 6.089554 3.031535 16 17 18 19 16 H 0.000000 17 H 4.542366 0.000000 18 H 4.032693 2.458028 0.000000 19 H 3.405498 2.232490 1.786058 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.027292 -0.060854 -0.101837 2 8 0 0.486022 -0.321562 -0.436483 3 8 0 3.018211 -0.916097 -0.773379 4 6 0 -0.573165 0.475128 0.200474 5 8 0 2.148988 1.552196 -0.444406 6 8 0 2.018726 -0.169145 1.547624 7 6 0 -1.887114 -0.127742 -0.275800 8 8 0 -1.960882 -1.496114 0.081644 9 8 0 -4.241027 0.263323 -0.350398 10 6 0 -3.061262 0.600320 0.363334 11 1 0 -0.460213 1.514298 -0.119650 12 1 0 -0.466964 0.390274 1.284922 13 1 0 3.079045 1.799394 -0.559548 14 1 0 2.921249 -0.300874 1.875081 15 1 0 -1.962569 -0.004698 -1.367712 16 1 0 -1.158319 -1.913901 -0.275200 17 1 0 -4.999124 0.460020 0.220582 18 1 0 -2.871722 1.686712 0.326833 19 1 0 -3.121819 0.294541 1.417392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8077227 0.4769106 0.4587993 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 706.3385995619 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.476006878 A.U. after 14 cycles Convg = 0.4473D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016477133 RMS 0.002823912 Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00259 0.00417 0.01382 0.01536 Eigenvalues --- 0.02468 0.04638 0.05068 0.05275 0.05291 Eigenvalues --- 0.05489 0.05507 0.06016 0.06260 0.07091 Eigenvalues --- 0.11111 0.11572 0.13598 0.13720 0.14372 Eigenvalues --- 0.14456 0.15102 0.16000 0.16048 0.16256 Eigenvalues --- 0.16510 0.17507 0.20072 0.21779 0.22011 Eigenvalues --- 0.22123 0.22294 0.26058 0.28230 0.28397 Eigenvalues --- 0.34213 0.34250 0.34454 0.34573 0.34606 Eigenvalues --- 0.42108 0.42431 0.51086 0.51271 0.55637 Eigenvalues --- 0.67612 0.77061 0.87735 0.98465 0.99113 Eigenvalues --- 1.065461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.92639 -2.87383 1.52263 0.08495 0.31182 DIIS coeff's: 0.02804 Cosine: 0.956 > 0.620 Length: 1.562 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05576825 RMS(Int)= 0.01487508 Iteration 2 RMS(Cart)= 0.01200625 RMS(Int)= 0.00040873 Iteration 3 RMS(Cart)= 0.00036410 RMS(Int)= 0.00005989 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005989 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02089 -0.00474 -0.02365 0.00473 -0.01891 3.00197 R2 2.78010 0.00280 -0.00004 0.00326 0.00321 2.78331 R3 3.12468 -0.01648 -0.02133 -0.00416 -0.02549 3.09919 R4 3.12378 -0.01629 -0.02103 -0.00392 -0.02495 3.09883 R5 2.77880 -0.00633 -0.00920 -0.00262 -0.01182 2.76698 R6 2.87633 0.00161 0.00258 0.00114 0.00371 2.88004 R7 2.06587 0.00011 0.00052 0.00009 0.00061 2.06648 R8 2.06535 0.00029 -0.00015 0.00184 0.00168 2.06703 R9 1.83154 0.00223 -0.01260 0.00788 -0.00471 1.82683 R10 1.83131 0.00236 -0.01262 0.00821 -0.00442 1.82689 R11 2.67625 0.00074 0.00411 -0.00365 0.00046 2.67671 R12 2.87660 0.00083 -0.00228 0.00293 0.00065 2.87725 R13 2.08136 0.00014 -0.00069 0.00077 0.00008 2.08144 R14 1.83799 -0.00098 0.00101 -0.00246 -0.00145 1.83653 R15 2.68236 -0.00018 0.00214 0.00104 0.00318 2.68554 R16 1.83159 -0.00102 0.00017 -0.00192 -0.00175 1.82984 R17 2.08513 0.00014 -0.00080 0.00011 -0.00069 2.08444 R18 2.07716 0.00031 -0.00212 0.00143 -0.00069 2.07646 A1 2.04772 -0.00149 0.01252 -0.01043 0.00214 2.04986 A2 1.75858 0.00156 0.00665 0.01245 0.01915 1.77773 A3 1.76523 0.00082 0.00654 0.00958 0.01620 1.78142 A4 2.00752 0.00011 -0.01380 0.00035 -0.01366 1.99386 A5 2.00522 0.00037 -0.01421 0.00030 -0.01408 1.99114 A6 1.84525 -0.00122 0.00628 -0.01055 -0.00439 1.84086 A7 2.11232 0.00312 0.00901 0.00528 0.01430 2.12661 A8 1.84592 0.00011 0.00911 -0.00390 0.00522 1.85115 A9 1.88993 0.00014 -0.00298 0.00475 0.00178 1.89171 A10 1.89415 -0.00018 0.00040 -0.00131 -0.00097 1.89318 A11 1.95419 0.00056 -0.00084 0.00192 0.00127 1.95546 A12 1.94294 -0.00032 -0.00485 0.00036 -0.00436 1.93857 A13 1.93298 -0.00030 -0.00083 -0.00183 -0.00250 1.93048 A14 1.92202 0.00006 -0.00410 -0.00598 -0.01008 1.91194 A15 1.91905 0.00037 -0.00617 -0.00334 -0.00951 1.90954 A16 1.92697 -0.00007 0.00152 -0.00235 -0.00078 1.92619 A17 1.92308 0.00179 -0.00312 0.00827 0.00516 1.92824 A18 1.90191 -0.00098 0.00230 -0.00403 -0.00172 1.90019 A19 1.89229 -0.00101 0.00474 -0.00859 -0.00381 1.88847 A20 1.93327 0.00057 -0.00523 0.00636 0.00114 1.93441 A21 1.88596 -0.00027 -0.00041 0.00054 0.00012 1.88608 A22 1.85402 0.00120 0.00252 -0.00163 0.00089 1.85492 A23 1.88146 0.00074 -0.00434 0.00906 0.00473 1.88619 A24 1.89275 -0.00063 0.00501 -0.00224 0.00276 1.89551 A25 1.90131 0.00095 -0.00014 0.00229 0.00215 1.90346 A26 1.88817 -0.00010 0.00385 -0.00292 0.00093 1.88910 A27 1.93895 -0.00025 -0.00701 0.00277 -0.00424 1.93471 A28 1.95018 0.00044 -0.00506 0.00534 0.00028 1.95046 A29 1.89134 -0.00038 0.00365 -0.00537 -0.00169 1.88965 D1 3.12903 -0.00006 -0.00129 -0.00087 -0.00219 3.12684 D2 -0.96119 0.00039 -0.00638 0.00288 -0.00346 -0.96465 D3 0.93384 -0.00026 0.00421 -0.00230 0.00190 0.93574 D4 -2.82883 0.00159 0.17496 0.07722 0.25219 -2.57664 D5 -0.60907 0.00093 0.18732 0.07345 0.26063 -0.34844 D6 1.62280 0.00050 0.16371 0.06554 0.22938 1.85218 D7 2.83972 -0.00194 -0.17480 -0.07932 -0.25412 2.58560 D8 0.61647 -0.00090 -0.18678 -0.07343 -0.26009 0.35638 D9 -1.61677 -0.00032 -0.16344 -0.06558 -0.22914 -1.84591 D10 -3.06652 0.00040 0.01274 0.00629 0.01899 -3.04753 D11 1.11924 -0.00040 0.00989 0.00370 0.01368 1.13292 D12 -0.98011 -0.00001 0.01236 0.00391 0.01621 -0.96390 D13 1.02091 -0.00029 0.00227 -0.00198 0.00031 1.02122 D14 3.11065 -0.00045 0.00724 -0.00887 -0.00163 3.10902 D15 -1.10609 -0.00031 0.00627 -0.00577 0.00052 -1.10557 D16 3.07577 0.00025 0.00387 0.00238 0.00631 3.08209 D17 -1.11767 0.00009 0.00883 -0.00450 0.00437 -1.11330 D18 0.94877 0.00022 0.00786 -0.00140 0.00652 0.95529 D19 -1.03307 0.00003 -0.00093 0.00169 0.00069 -1.03238 D20 1.05667 -0.00013 0.00403 -0.00520 -0.00125 1.05542 D21 3.12311 0.00001 0.00306 -0.00209 0.00090 3.12401 D22 -0.94813 0.00055 0.00422 -0.00833 -0.00409 -0.95222 D23 -3.05635 -0.00097 0.00410 -0.01164 -0.00755 -3.06390 D24 1.16026 -0.00034 0.00474 -0.01076 -0.00603 1.15423 D25 2.87833 -0.00033 0.00926 -0.01792 -0.00866 2.86967 D26 0.76590 -0.00022 0.01484 -0.02129 -0.00645 0.75945 D27 -1.28664 -0.00023 0.00838 -0.01452 -0.00614 -1.29277 D28 -1.29422 0.00004 0.01229 -0.02117 -0.00888 -1.30311 D29 2.87653 0.00015 0.01788 -0.02454 -0.00668 2.86986 D30 0.82400 0.00014 0.01141 -0.01777 -0.00637 0.81764 D31 0.80212 -0.00002 0.00851 -0.01813 -0.00962 0.79250 D32 -1.31031 0.00010 0.01410 -0.02151 -0.00741 -1.31772 D33 2.92034 0.00009 0.00763 -0.01474 -0.00710 2.91324 D34 2.79987 -0.00019 -0.06664 -0.02313 -0.08977 2.71010 D35 -1.39429 0.00043 -0.06788 -0.02007 -0.08795 -1.48224 D36 0.72026 0.00007 -0.07154 -0.02131 -0.09287 0.62740 Item Value Threshold Converged? Maximum Force 0.016477 0.000450 NO RMS Force 0.002824 0.000300 NO Maximum Displacement 0.263852 0.001800 NO RMS Displacement 0.065473 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588575 0.000000 3 O 1.472865 2.617236 0.000000 4 C 2.668729 1.464224 3.968454 0.000000 5 O 1.640023 2.506758 2.615804 3.021316 0.000000 6 O 1.639830 2.510352 2.613345 3.010599 2.610310 7 C 3.914318 2.387803 4.985221 1.524054 4.407670 8 O 4.229709 2.767252 5.068781 2.414824 5.159995 9 O 6.282467 4.768621 7.362030 3.721975 6.565299 10 C 5.153132 3.753268 6.365045 2.502947 5.400647 11 H 2.952754 2.085637 4.300446 1.093533 2.675059 12 H 2.883998 2.086926 4.249988 1.093824 3.353673 13 H 2.164506 3.298921 2.632310 3.970671 0.966717 14 H 2.162694 3.302985 2.627905 3.960385 3.141031 15 H 4.184460 2.640774 5.091022 2.149870 4.534588 16 H 3.677658 2.303676 4.306319 2.508125 4.805376 17 H 7.046661 5.573114 8.177643 4.431846 7.318957 18 H 5.227446 3.989095 6.538751 2.608352 5.135865 19 H 5.381775 4.106882 6.628798 2.840450 5.766767 6 7 8 9 10 6 O 0.000000 7 C 4.323464 0.000000 8 O 4.442533 1.416452 0.000000 9 O 6.577892 2.391333 2.917977 0.000000 10 C 5.296473 1.522576 2.381572 1.421127 0.000000 11 H 3.457767 2.183878 3.371904 3.994432 2.805584 12 H 2.585613 2.172081 2.687788 4.121271 2.764760 13 H 3.145112 5.321375 6.028273 7.485039 6.351050 14 H 0.966749 5.231267 5.226352 7.501228 6.236043 15 H 4.948119 1.101453 2.080693 2.510191 2.138105 16 H 4.052284 1.929399 0.971851 3.777499 3.215239 17 H 7.180682 3.196061 3.575620 0.968309 1.952158 18 H 5.402899 2.152164 3.317674 2.086188 1.103039 19 H 5.190761 2.138410 2.511940 2.093907 1.098817 11 12 13 14 15 11 H 0.000000 12 H 1.798415 0.000000 13 H 3.610915 4.293391 0.000000 14 H 4.397712 3.527606 3.426541 0.000000 15 H 2.478106 3.069955 5.369915 5.831114 0.000000 16 H 3.506674 2.868238 5.593123 4.748025 2.341326 17 H 4.695727 4.654186 8.257779 8.098497 3.457173 18 H 2.467305 2.897244 6.068629 6.366529 2.566013 19 H 3.316664 2.668980 6.732677 6.087403 3.031484 16 17 18 19 16 H 0.000000 17 H 4.502494 0.000000 18 H 4.033162 2.492288 0.000000 19 H 3.402490 2.213427 1.784373 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.019464 -0.051007 -0.097906 2 8 0 0.486029 -0.281789 -0.442709 3 8 0 3.006653 -0.889576 -0.799041 4 6 0 -0.576604 0.485218 0.210331 5 8 0 2.187724 1.557458 -0.370312 6 8 0 2.033732 -0.222392 1.532881 7 6 0 -1.890168 -0.112883 -0.279123 8 8 0 -1.955254 -1.490407 0.044182 9 8 0 -4.249804 0.268674 -0.349853 10 6 0 -3.071821 0.586408 0.378847 11 1 0 -0.471174 1.534890 -0.077572 12 1 0 -0.471524 0.370535 1.293040 13 1 0 3.081382 1.739451 -0.690930 14 1 0 2.881835 -0.595090 1.809326 15 1 0 -1.966754 0.038103 -1.367487 16 1 0 -1.153857 -1.895605 -0.327400 17 1 0 -5.006600 0.362500 0.246871 18 1 0 -2.891828 1.674662 0.379035 19 1 0 -3.134534 0.247467 1.422199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8371159 0.4757363 0.4578039 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.3676107106 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.477858357 A.U. after 13 cycles Convg = 0.3347D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010452082 RMS 0.001979688 Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.30D+00 RLast= 6.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00245 0.00417 0.01345 0.01492 Eigenvalues --- 0.02465 0.04615 0.05065 0.05256 0.05292 Eigenvalues --- 0.05452 0.05489 0.05995 0.06209 0.07103 Eigenvalues --- 0.11125 0.11572 0.13368 0.13648 0.13760 Eigenvalues --- 0.14330 0.14916 0.15995 0.16015 0.16301 Eigenvalues --- 0.16391 0.17723 0.19307 0.20587 0.22011 Eigenvalues --- 0.22125 0.22373 0.25069 0.28165 0.28368 Eigenvalues --- 0.34090 0.34252 0.34453 0.34571 0.34606 Eigenvalues --- 0.39401 0.42333 0.42757 0.51185 0.51306 Eigenvalues --- 0.62654 0.77061 0.79623 0.93511 0.99110 Eigenvalues --- 1.027531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.81664 -0.94349 -1.21830 1.23837 0.12746 DIIS coeff's: 0.11615 -0.23842 0.09155 0.01004 Cosine: 0.872 > 0.410 Length: 1.159 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03487809 RMS(Int)= 0.00191320 Iteration 2 RMS(Cart)= 0.00195747 RMS(Int)= 0.00011954 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00011945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011945 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00197 0.00291 -0.01241 0.00728 -0.00513 2.99684 R2 2.78331 0.00256 0.00301 0.00170 0.00472 2.78803 R3 3.09919 -0.01045 -0.02933 -0.00467 -0.03400 3.06520 R4 3.09883 -0.01032 -0.02905 -0.00451 -0.03356 3.06527 R5 2.76698 -0.00425 -0.01735 -0.00390 -0.02125 2.74573 R6 2.88004 0.00056 0.00877 -0.00446 0.00431 2.88436 R7 2.06648 0.00016 0.00042 0.00068 0.00110 2.06758 R8 2.06703 0.00009 0.00192 0.00011 0.00203 2.06906 R9 1.82683 0.00439 0.00214 0.00366 0.00580 1.83263 R10 1.82689 0.00435 0.00240 0.00345 0.00585 1.83274 R11 2.67671 0.00075 0.00093 -0.00058 0.00034 2.67705 R12 2.87725 0.00046 0.00192 0.00002 0.00194 2.87919 R13 2.08144 0.00014 0.00065 -0.00009 0.00057 2.08201 R14 1.83653 -0.00027 -0.00272 0.00151 -0.00121 1.83533 R15 2.68554 -0.00119 -0.00017 -0.00284 -0.00301 2.68253 R16 1.82984 -0.00052 -0.00273 0.00108 -0.00165 1.82819 R17 2.08444 0.00026 0.00073 -0.00023 0.00050 2.08494 R18 2.07646 0.00023 0.00081 -0.00032 0.00050 2.07696 A1 2.04986 -0.00240 -0.00943 -0.01596 -0.02560 2.02426 A2 1.77773 0.00046 0.01255 0.00142 0.01429 1.79203 A3 1.78142 0.00029 0.00729 0.00507 0.01269 1.79411 A4 1.99386 0.00170 -0.00201 0.01013 0.00844 2.00230 A5 1.99114 0.00192 -0.00122 0.01091 0.01003 2.00117 A6 1.84086 -0.00231 -0.00657 -0.01323 -0.01927 1.82159 A7 2.12661 0.00137 0.02079 -0.00405 0.01674 2.14336 A8 1.85115 -0.00044 0.00253 -0.00075 0.00180 1.85294 A9 1.89171 0.00030 0.00521 0.00049 0.00567 1.89738 A10 1.89318 0.00011 -0.00229 0.00594 0.00369 1.89687 A11 1.95546 0.00037 0.00579 -0.00614 -0.00040 1.95505 A12 1.93857 -0.00004 -0.00502 0.00234 -0.00269 1.93588 A13 1.93048 -0.00030 -0.00575 -0.00145 -0.00726 1.92322 A14 1.91194 -0.00053 0.00353 -0.00708 -0.00355 1.90839 A15 1.90954 -0.00031 0.00605 -0.00698 -0.00093 1.90861 A16 1.92619 0.00001 0.00114 -0.00004 0.00114 1.92733 A17 1.92824 0.00091 0.01291 -0.00328 0.00966 1.93789 A18 1.90019 -0.00061 -0.00922 0.00176 -0.00745 1.89274 A19 1.88847 -0.00036 -0.00572 0.00371 -0.00198 1.88649 A20 1.93441 0.00025 0.00469 -0.00312 0.00156 1.93597 A21 1.88608 -0.00019 -0.00372 0.00091 -0.00281 1.88327 A22 1.85492 0.00129 0.00853 -0.00023 0.00830 1.86321 A23 1.88619 0.00000 0.00764 -0.00653 0.00112 1.88731 A24 1.89551 -0.00105 -0.00281 -0.00168 -0.00451 1.89100 A25 1.90346 0.00095 0.00787 0.00239 0.01025 1.91370 A26 1.88910 -0.00015 -0.00309 -0.00036 -0.00347 1.88563 A27 1.93471 -0.00000 -0.00221 0.00060 -0.00157 1.93314 A28 1.95046 0.00058 0.00406 -0.00130 0.00280 1.95325 A29 1.88965 -0.00030 -0.00374 0.00044 -0.00323 1.88642 D1 3.12684 0.00001 -0.00055 -0.00084 -0.00142 3.12542 D2 -0.96465 0.00105 0.00100 0.00331 0.00439 -0.96026 D3 0.93574 -0.00119 0.00090 -0.00885 -0.00798 0.92776 D4 -2.57664 0.00088 0.06772 0.04573 0.11312 -2.46352 D5 -0.34844 -0.00076 0.06340 0.03293 0.09659 -0.25185 D6 1.85218 0.00110 0.05663 0.04372 0.10043 1.95261 D7 2.58560 -0.00094 -0.07127 -0.04360 -0.11451 2.47110 D8 0.35638 0.00068 -0.06352 -0.03397 -0.09779 0.25859 D9 -1.84591 -0.00104 -0.05633 -0.04429 -0.10067 -1.94658 D10 -3.04753 0.00008 0.00746 -0.00933 -0.00185 -3.04938 D11 1.13292 -0.00027 -0.00347 -0.00193 -0.00541 1.12751 D12 -0.96390 -0.00015 0.00182 -0.00391 -0.00211 -0.96600 D13 1.02122 -0.00029 -0.01691 0.00453 -0.01239 1.00883 D14 3.10902 -0.00015 -0.01490 0.00703 -0.00790 3.10112 D15 -1.10557 -0.00021 -0.01747 0.00728 -0.01022 -1.11579 D16 3.08209 0.00001 -0.00598 0.00133 -0.00465 3.07744 D17 -1.11330 0.00015 -0.00398 0.00383 -0.00016 -1.11346 D18 0.95529 0.00008 -0.00655 0.00408 -0.00248 0.95281 D19 -1.03238 -0.00014 -0.01311 -0.00336 -0.01643 -1.04881 D20 1.05542 -0.00000 -0.01111 -0.00086 -0.01194 1.04348 D21 3.12401 -0.00007 -0.01368 -0.00061 -0.01426 3.10975 D22 -0.95222 0.00020 -0.01491 -0.01729 -0.03218 -0.98440 D23 -3.06390 -0.00069 -0.02791 -0.01558 -0.04349 -3.10739 D24 1.15423 -0.00039 -0.02260 -0.01715 -0.03976 1.11447 D25 2.86967 -0.00026 -0.03169 0.01620 -0.01549 2.85419 D26 0.75945 -0.00019 -0.03203 0.01505 -0.01698 0.74247 D27 -1.29277 -0.00027 -0.03023 0.01341 -0.01682 -1.30959 D28 -1.30311 0.00008 -0.02595 0.01651 -0.00945 -1.31256 D29 2.86986 0.00015 -0.02630 0.01536 -0.01094 2.85892 D30 0.81764 0.00006 -0.02449 0.01372 -0.01078 0.80685 D31 0.79250 0.00007 -0.02571 0.01541 -0.01030 0.78220 D32 -1.31772 0.00014 -0.02605 0.01426 -0.01179 -1.32951 D33 2.91324 0.00006 -0.02424 0.01262 -0.01163 2.90161 D34 2.71010 -0.00022 -0.00817 -0.01527 -0.02343 2.68667 D35 -1.48224 0.00029 -0.00168 -0.01303 -0.01464 -1.49687 D36 0.62740 0.00029 -0.00492 -0.01294 -0.01793 0.60946 Item Value Threshold Converged? Maximum Force 0.010452 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.111079 0.001800 NO RMS Displacement 0.034556 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.585861 0.000000 3 O 1.475362 2.596465 0.000000 4 C 2.668875 1.452980 3.950458 0.000000 5 O 1.622032 2.504962 2.609489 3.037621 0.000000 6 O 1.622071 2.507081 2.608578 3.023618 2.562809 7 C 3.912711 2.382388 4.951786 1.526337 4.425817 8 O 4.222313 2.760014 5.020251 2.417833 5.165206 9 O 6.278077 4.758243 7.320341 3.723990 6.587970 10 C 5.161875 3.751632 6.344570 2.514032 5.437843 11 H 2.959427 2.080438 4.297162 1.094115 2.707775 12 H 2.893332 2.080659 4.248775 1.094898 3.369857 13 H 2.147909 3.268955 2.610208 3.971499 0.969787 14 H 2.148137 3.272931 2.609896 3.958097 3.140935 15 H 4.177904 2.637024 5.050178 2.146564 4.547211 16 H 3.691298 2.319987 4.268865 2.531508 4.822851 17 H 7.045741 5.561835 8.137543 4.438026 7.352494 18 H 5.249325 3.998530 6.540914 2.625468 5.192816 19 H 5.396900 4.106181 6.614355 2.858201 5.811077 6 7 8 9 10 6 O 0.000000 7 C 4.342412 0.000000 8 O 4.467904 1.416634 0.000000 9 O 6.603053 2.387042 2.917430 0.000000 10 C 5.328280 1.523602 2.380857 1.419534 0.000000 11 H 3.464013 2.186058 3.374648 3.994926 2.818545 12 H 2.616420 2.172977 2.696419 4.124976 2.770599 13 H 3.143343 5.306496 6.002514 7.472030 6.367206 14 H 0.969844 5.214032 5.188718 7.492263 6.241597 15 H 4.956661 1.101752 2.082178 2.498491 2.137120 16 H 4.105495 1.934771 0.971213 3.764373 3.219017 17 H 7.211906 3.188465 3.561317 0.967437 1.950872 18 H 5.433635 2.160793 3.321124 2.083903 1.103301 19 H 5.236981 2.136917 2.503166 2.094654 1.099080 11 12 13 14 15 11 H 0.000000 12 H 1.795240 0.000000 13 H 3.625928 4.322242 0.000000 14 H 4.415809 3.542747 3.485436 0.000000 15 H 2.472729 3.067433 5.329615 5.807267 0.000000 16 H 3.525544 2.907811 5.572093 4.729291 2.334267 17 H 4.706876 4.661232 8.263465 8.095221 3.444498 18 H 2.490974 2.897747 6.111092 6.390556 2.577909 19 H 3.339620 2.685602 6.771058 6.102317 3.028425 16 17 18 19 16 H 0.000000 17 H 4.478876 0.000000 18 H 4.047250 2.495776 0.000000 19 H 3.406526 2.210895 1.782714 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.017844 -0.050214 -0.092834 2 8 0 0.481533 -0.276865 -0.414289 3 8 0 2.962947 -0.940616 -0.793303 4 6 0 -0.575946 0.502517 0.206558 5 8 0 2.217110 1.529367 -0.402997 6 8 0 2.065057 -0.151789 1.525366 7 6 0 -1.890544 -0.112645 -0.265788 8 8 0 -1.949706 -1.483504 0.086486 9 8 0 -4.246570 0.256110 -0.371287 10 6 0 -3.083109 0.591003 0.369848 11 1 0 -0.474551 1.545384 -0.108459 12 1 0 -0.476528 0.424880 1.294165 13 1 0 3.076697 1.666847 -0.830426 14 1 0 2.872429 -0.616694 1.794831 15 1 0 -1.963492 0.016552 -1.357504 16 1 0 -1.166050 -1.906296 -0.301310 17 1 0 -5.010685 0.332069 0.217181 18 1 0 -2.916429 1.681628 0.364428 19 1 0 -3.154410 0.261968 1.416093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8517376 0.4758784 0.4580697 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.6663340313 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.478668750 A.U. after 12 cycles Convg = 0.3708D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006262222 RMS 0.000767416 Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 2.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00235 0.00417 0.01300 0.01469 Eigenvalues --- 0.02451 0.04573 0.05040 0.05264 0.05291 Eigenvalues --- 0.05446 0.05490 0.05972 0.06188 0.07141 Eigenvalues --- 0.11132 0.11543 0.13057 0.13646 0.13769 Eigenvalues --- 0.14372 0.15021 0.15990 0.16012 0.16396 Eigenvalues --- 0.16481 0.17459 0.19234 0.20673 0.21923 Eigenvalues --- 0.22097 0.22226 0.25291 0.28176 0.28373 Eigenvalues --- 0.34140 0.34255 0.34453 0.34569 0.34596 Eigenvalues --- 0.41906 0.42315 0.43921 0.51206 0.51304 Eigenvalues --- 0.64791 0.73768 0.77061 0.90212 0.99112 Eigenvalues --- 1.027561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.39712 -0.20210 -0.09807 0.29539 -0.30097 DIIS coeff's: -0.08196 -0.06431 0.17311 -0.09875 -0.01946 Cosine: 0.429 > 0.000 Length: 2.837 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04094152 RMS(Int)= 0.00361501 Iteration 2 RMS(Cart)= 0.00348606 RMS(Int)= 0.00017553 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00017505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99684 0.00626 -0.00130 0.00661 0.00531 3.00215 R2 2.78803 0.00006 0.00381 -0.00213 0.00168 2.78971 R3 3.06520 0.00010 -0.00691 -0.00195 -0.00887 3.05633 R4 3.06527 -0.00004 -0.00659 -0.00218 -0.00877 3.05650 R5 2.74573 -0.00027 -0.00261 -0.00170 -0.00432 2.74142 R6 2.88436 -0.00023 -0.00113 0.00076 -0.00037 2.88399 R7 2.06758 0.00022 0.00060 0.00028 0.00089 2.06846 R8 2.06906 -0.00006 0.00075 -0.00055 0.00020 2.06926 R9 1.83263 0.00132 0.00257 -0.00033 0.00224 1.83487 R10 1.83274 0.00120 0.00264 -0.00056 0.00208 1.83482 R11 2.67705 -0.00011 0.00002 -0.00055 -0.00053 2.67652 R12 2.87919 -0.00037 -0.00090 -0.00037 -0.00127 2.87792 R13 2.08201 0.00004 0.00042 -0.00022 0.00020 2.08221 R14 1.83533 0.00004 -0.00057 0.00044 -0.00014 1.83519 R15 2.68253 0.00011 0.00046 -0.00022 0.00024 2.68277 R16 1.82819 0.00027 -0.00111 0.00116 0.00005 1.82825 R17 2.08494 0.00001 0.00006 -0.00009 -0.00003 2.08490 R18 2.07696 0.00016 -0.00003 0.00004 0.00001 2.07697 A1 2.02426 -0.00033 -0.00213 -0.00296 -0.00485 2.01941 A2 1.79203 -0.00066 0.00545 -0.00211 0.00287 1.79490 A3 1.79411 -0.00058 0.00546 -0.00182 0.00317 1.79728 A4 2.00230 0.00061 0.00075 0.00172 0.00239 2.00469 A5 2.00117 0.00066 0.00086 0.00217 0.00294 2.00411 A6 1.82159 0.00011 -0.00861 0.00280 -0.00670 1.81488 A7 2.14336 -0.00020 0.00377 -0.00331 0.00046 2.14382 A8 1.85294 -0.00009 -0.00117 0.00220 0.00104 1.85399 A9 1.89738 0.00022 0.00129 0.00119 0.00258 1.89996 A10 1.89687 0.00008 0.00064 0.00078 0.00143 1.89830 A11 1.95505 -0.00014 0.00075 -0.00196 -0.00134 1.95372 A12 1.93588 -0.00001 -0.00033 -0.00047 -0.00099 1.93489 A13 1.92322 -0.00005 -0.00075 -0.00148 -0.00241 1.92081 A14 1.90839 0.00070 -0.01240 0.00431 -0.00809 1.90031 A15 1.90861 0.00063 -0.01208 0.00363 -0.00845 1.90017 A16 1.92733 0.00004 -0.00022 -0.00012 -0.00036 1.92696 A17 1.93789 -0.00000 0.00068 0.00153 0.00218 1.94007 A18 1.89274 -0.00004 -0.00120 0.00025 -0.00096 1.89177 A19 1.88649 -0.00010 -0.00083 -0.00082 -0.00166 1.88483 A20 1.93597 0.00004 0.00158 -0.00111 0.00048 1.93645 A21 1.88327 0.00006 0.00009 0.00029 0.00039 1.88365 A22 1.86321 -0.00032 0.00143 -0.00304 -0.00161 1.86160 A23 1.88731 0.00015 0.00137 0.00112 0.00249 1.88980 A24 1.89100 0.00008 -0.00148 0.00267 0.00120 1.89220 A25 1.91370 -0.00045 0.00120 -0.00318 -0.00196 1.91175 A26 1.88563 0.00007 -0.00044 0.00051 0.00009 1.88572 A27 1.93314 0.00024 -0.00021 0.00062 0.00035 1.93349 A28 1.95325 -0.00004 0.00196 -0.00138 0.00050 1.95376 A29 1.88642 0.00008 -0.00080 0.00065 -0.00027 1.88615 D1 3.12542 -0.00001 -0.00168 -0.00117 -0.00285 3.12256 D2 -0.96026 0.00006 0.00237 -0.00245 -0.00067 -0.96092 D3 0.92776 -0.00020 -0.00585 -0.00068 -0.00596 0.92179 D4 -2.46352 0.00026 0.15773 0.01194 0.17003 -2.29349 D5 -0.25185 -0.00027 0.15998 0.00771 0.16752 -0.08433 D6 1.95261 0.00107 0.15420 0.01374 0.16776 2.12037 D7 2.47110 -0.00022 -0.15778 -0.01198 -0.17012 2.30098 D8 0.25859 0.00022 -0.16011 -0.00824 -0.16818 0.09040 D9 -1.94658 -0.00109 -0.15426 -0.01399 -0.16808 -2.11466 D10 -3.04938 -0.00014 0.00833 -0.00650 0.00181 -3.04757 D11 1.12751 -0.00004 0.00755 -0.00607 0.00141 1.12892 D12 -0.96600 -0.00016 0.00730 -0.00543 0.00197 -0.96403 D13 1.00883 0.00002 -0.00199 -0.00089 -0.00287 1.00597 D14 3.10112 -0.00008 -0.00278 -0.00101 -0.00377 3.09736 D15 -1.11579 -0.00003 -0.00303 0.00039 -0.00261 -1.11840 D16 3.07744 0.00015 -0.00058 0.00084 0.00017 3.07760 D17 -1.11346 0.00005 -0.00137 0.00072 -0.00074 -1.11419 D18 0.95281 0.00009 -0.00162 0.00212 0.00042 0.95323 D19 -1.04881 -0.00002 -0.00186 -0.00287 -0.00467 -1.05348 D20 1.04348 -0.00012 -0.00265 -0.00299 -0.00557 1.03791 D21 3.10975 -0.00007 -0.00290 -0.00158 -0.00441 3.10534 D22 -0.98440 -0.00012 -0.00702 -0.00600 -0.01303 -0.99743 D23 -3.10739 -0.00007 -0.00714 -0.00728 -0.01443 -3.12182 D24 1.11447 -0.00011 -0.00768 -0.00649 -0.01416 1.10030 D25 2.85419 -0.00001 -0.00824 -0.00166 -0.00991 2.84427 D26 0.74247 -0.00007 -0.00775 -0.00215 -0.00990 0.73257 D27 -1.30959 0.00004 -0.00709 -0.00146 -0.00855 -1.31814 D28 -1.31256 -0.00002 -0.00868 -0.00141 -0.01010 -1.32265 D29 2.85892 -0.00009 -0.00819 -0.00190 -0.01008 2.84883 D30 0.80685 0.00003 -0.00754 -0.00121 -0.00873 0.79812 D31 0.78220 0.00001 -0.00719 -0.00303 -0.01024 0.77196 D32 -1.32951 -0.00006 -0.00670 -0.00352 -0.01023 -1.33974 D33 2.90161 0.00006 -0.00605 -0.00283 -0.00887 2.89274 D34 2.68667 0.00029 -0.05866 0.01159 -0.04707 2.63960 D35 -1.49687 -0.00007 -0.05814 0.00975 -0.04850 -1.54538 D36 0.60946 0.00017 -0.05847 0.01007 -0.04827 0.56120 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.194410 0.001800 NO RMS Displacement 0.041153 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.588669 0.000000 3 O 1.476253 2.595686 0.000000 4 C 2.669729 1.450695 3.948502 0.000000 5 O 1.617341 2.506327 2.608186 3.041174 0.000000 6 O 1.617433 2.508775 2.607785 3.024315 2.548777 7 C 3.914508 2.381362 4.949211 1.526143 4.430490 8 O 4.222232 2.757761 5.013773 2.417141 5.166251 9 O 6.279824 4.757275 7.317959 3.723932 6.592372 10 C 5.163689 3.750518 6.342411 2.515200 5.445240 11 H 2.962949 2.080674 4.299800 1.094584 2.716469 12 H 2.894291 2.079797 4.247974 1.095006 3.371449 13 H 2.138896 3.216376 2.588290 3.935966 0.970971 14 H 2.138863 3.220879 2.587789 3.918961 3.192586 15 H 4.181008 2.637162 5.049343 2.145756 4.553138 16 H 3.697755 2.322544 4.266557 2.535159 4.827170 17 H 7.042714 5.554101 8.126249 4.437508 7.362714 18 H 5.247226 3.994561 6.537466 2.621667 5.198219 19 H 5.401240 4.106847 6.613045 2.864013 5.822343 6 7 8 9 10 6 O 0.000000 7 C 4.345063 0.000000 8 O 4.472796 1.416353 0.000000 9 O 6.606782 2.387621 2.922415 0.000000 10 C 5.329844 1.522929 2.378647 1.419661 0.000000 11 H 3.463319 2.185295 3.373868 3.991167 2.819693 12 H 2.619208 2.172175 2.696936 4.125038 2.769040 13 H 3.194885 5.248397 5.949257 7.407287 6.324610 14 H 0.970945 5.148057 5.089058 7.428172 6.185121 15 H 4.959037 1.101859 2.082351 2.495646 2.136901 16 H 4.121922 1.933374 0.971141 3.763326 3.216594 17 H 7.209161 3.180791 3.540207 0.967466 1.952669 18 H 5.426166 2.158756 3.317201 2.084245 1.103283 19 H 5.243590 2.136403 2.497078 2.095116 1.099084 11 12 13 14 15 11 H 0.000000 12 H 1.794201 0.000000 13 H 3.589298 4.323393 0.000000 14 H 4.412291 3.503894 3.632015 0.000000 15 H 2.470947 3.066421 5.245084 5.748258 0.000000 16 H 3.527597 2.917654 5.516285 4.632958 2.327979 17 H 4.713482 4.658157 8.214343 8.020464 3.438663 18 H 2.488289 2.886884 6.071906 6.351391 2.580352 19 H 3.347205 2.690365 6.753655 6.042341 3.027510 16 17 18 19 16 H 0.000000 17 H 4.454380 0.000000 18 H 4.043850 2.516132 0.000000 19 H 3.404428 2.202367 1.782525 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.020301 -0.045831 -0.088812 2 8 0 0.481632 -0.270081 -0.414512 3 8 0 2.961031 -0.936529 -0.796632 4 6 0 -0.575328 0.502476 0.210394 5 8 0 2.224114 1.531174 -0.384285 6 8 0 2.069094 -0.150748 1.524476 7 6 0 -1.889672 -0.109567 -0.266066 8 8 0 -1.946318 -1.483512 0.073230 9 8 0 -4.245367 0.264258 -0.374185 10 6 0 -3.083705 0.583393 0.376901 11 1 0 -0.476888 1.548870 -0.095355 12 1 0 -0.477498 0.418213 1.297761 13 1 0 3.009387 1.647140 -0.943466 14 1 0 2.791634 -0.747451 1.778675 15 1 0 -1.963153 0.030314 -1.356538 16 1 0 -1.168542 -1.902270 -0.330282 17 1 0 -5.007653 0.288333 0.221073 18 1 0 -2.913981 1.673451 0.391101 19 1 0 -3.159070 0.236560 1.417099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8525849 0.4760274 0.4582734 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.9809796152 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.478851609 A.U. after 12 cycles Convg = 0.3572D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006699220 RMS 0.000948954 Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 4.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00234 0.00417 0.01260 0.01436 Eigenvalues --- 0.02436 0.04563 0.05039 0.05258 0.05289 Eigenvalues --- 0.05447 0.05490 0.05975 0.06184 0.07153 Eigenvalues --- 0.11139 0.11506 0.12576 0.13631 0.13768 Eigenvalues --- 0.14359 0.15289 0.15989 0.16007 0.16347 Eigenvalues --- 0.16455 0.17190 0.19364 0.21484 0.21896 Eigenvalues --- 0.22131 0.22245 0.26761 0.28174 0.28548 Eigenvalues --- 0.34174 0.34259 0.34454 0.34577 0.34610 Eigenvalues --- 0.42181 0.42623 0.45685 0.51206 0.51303 Eigenvalues --- 0.65702 0.72633 0.77061 0.86021 0.99110 Eigenvalues --- 1.030311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91179 0.48162 -0.63680 0.26690 0.89217 DIIS coeff's: -0.85859 -0.05708 Cosine: 0.793 > 0.560 Length: 1.233 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01317865 RMS(Int)= 0.00040657 Iteration 2 RMS(Cart)= 0.00040476 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00215 0.00670 0.00385 0.00745 0.01130 3.01345 R2 2.78971 -0.00088 0.00027 -0.00075 -0.00048 2.78923 R3 3.05633 0.00246 0.00280 0.00052 0.00331 3.05964 R4 3.05650 0.00227 0.00288 0.00023 0.00311 3.05961 R5 2.74142 0.00002 0.00190 -0.00098 0.00092 2.74234 R6 2.88399 0.00004 -0.00252 0.00273 0.00021 2.88420 R7 2.06846 0.00009 -0.00013 0.00054 0.00041 2.06887 R8 2.06926 0.00003 -0.00004 -0.00020 -0.00023 2.06903 R9 1.83487 0.00029 0.00155 0.00034 0.00189 1.83676 R10 1.83482 0.00028 0.00150 0.00029 0.00179 1.83661 R11 2.67652 0.00044 -0.00115 0.00239 0.00124 2.67776 R12 2.87792 0.00013 -0.00000 0.00040 0.00040 2.87832 R13 2.08221 -0.00002 -0.00012 0.00022 0.00009 2.08231 R14 1.83519 0.00010 0.00065 -0.00054 0.00012 1.83531 R15 2.68277 0.00007 -0.00099 0.00101 0.00001 2.68278 R16 1.82825 0.00004 0.00042 -0.00032 0.00009 1.82834 R17 2.08490 -0.00001 -0.00004 0.00010 0.00006 2.08496 R18 2.07697 -0.00000 -0.00041 0.00054 0.00013 2.07709 A1 2.01941 -0.00181 -0.00339 -0.00479 -0.00814 2.01128 A2 1.79490 0.00107 0.00147 0.00208 0.00358 1.79848 A3 1.79728 0.00115 0.00316 0.00069 0.00386 1.80114 A4 2.00469 0.00084 0.00234 0.00276 0.00494 2.00963 A5 2.00411 0.00081 0.00234 0.00291 0.00510 2.00921 A6 1.81488 -0.00205 -0.00581 -0.00387 -0.00976 1.80512 A7 2.14382 -0.00071 -0.00472 -0.00038 -0.00510 2.13872 A8 1.85399 -0.00002 -0.00121 0.00104 -0.00017 1.85382 A9 1.89996 0.00006 -0.00134 0.00267 0.00134 1.90129 A10 1.89830 0.00002 0.00186 -0.00204 -0.00021 1.89810 A11 1.95372 -0.00009 -0.00206 0.00188 -0.00017 1.95355 A12 1.93489 0.00006 0.00199 -0.00179 0.00019 1.93508 A13 1.92081 -0.00002 0.00075 -0.00167 -0.00093 1.91988 A14 1.90031 0.00122 -0.00730 0.00932 0.00202 1.90233 A15 1.90017 0.00122 -0.00738 0.00912 0.00174 1.90191 A16 1.92696 0.00003 -0.00092 0.00179 0.00086 1.92783 A17 1.94007 -0.00022 -0.00096 0.00070 -0.00027 1.93980 A18 1.89177 0.00011 0.00190 -0.00261 -0.00071 1.89107 A19 1.88483 0.00016 0.00145 -0.00104 0.00041 1.88524 A20 1.93645 -0.00008 -0.00200 0.00224 0.00025 1.93670 A21 1.88365 0.00000 0.00051 -0.00108 -0.00056 1.88309 A22 1.86160 -0.00000 -0.00136 0.00134 -0.00002 1.86159 A23 1.88980 -0.00013 -0.00163 0.00195 0.00032 1.89012 A24 1.89220 0.00022 -0.00016 0.00134 0.00118 1.89338 A25 1.91175 -0.00007 0.00122 -0.00249 -0.00127 1.91048 A26 1.88572 -0.00004 -0.00074 0.00083 0.00009 1.88581 A27 1.93349 -0.00007 0.00035 -0.00064 -0.00028 1.93320 A28 1.95376 -0.00007 -0.00113 0.00171 0.00057 1.95433 A29 1.88615 0.00002 0.00048 -0.00082 -0.00034 1.88581 D1 3.12256 -0.00008 -0.00056 -0.00197 -0.00252 3.12004 D2 -0.96092 0.00067 0.00119 0.00011 0.00135 -0.95958 D3 0.92179 -0.00083 -0.00357 -0.00317 -0.00679 0.91500 D4 -2.29349 0.00063 0.04178 0.01709 0.05890 -2.23460 D5 -0.08433 -0.00034 0.04014 0.01430 0.05435 -0.02998 D6 2.12037 -0.00032 0.03970 0.01688 0.05665 2.17702 D7 2.30098 -0.00061 -0.04070 -0.01834 -0.05906 2.24193 D8 0.09040 0.00033 -0.04034 -0.01461 -0.05484 0.03557 D9 -2.11466 0.00028 -0.03986 -0.01709 -0.05704 -2.17170 D10 -3.04757 -0.00020 -0.00120 -0.00371 -0.00492 -3.05248 D11 1.12892 -0.00011 0.00262 -0.00798 -0.00534 1.12358 D12 -0.96403 -0.00014 0.00143 -0.00632 -0.00489 -0.96892 D13 1.00597 -0.00001 -0.00275 0.00385 0.00111 1.00707 D14 3.09736 0.00007 -0.00218 0.00418 0.00201 3.09936 D15 -1.11840 0.00000 -0.00094 0.00165 0.00072 -1.11768 D16 3.07760 0.00000 -0.00623 0.00876 0.00253 3.08013 D17 -1.11419 0.00008 -0.00566 0.00909 0.00343 -1.11076 D18 0.95323 0.00001 -0.00442 0.00656 0.00214 0.95538 D19 -1.05348 -0.00005 -0.00528 0.00663 0.00135 -1.05213 D20 1.03791 0.00003 -0.00471 0.00696 0.00225 1.04016 D21 3.10534 -0.00004 -0.00347 0.00444 0.00096 3.10630 D22 -0.99743 -0.00012 -0.00158 -0.00303 -0.00461 -1.00204 D23 -3.12182 0.00004 -0.00074 -0.00432 -0.00506 -3.12688 D24 1.10030 -0.00002 -0.00111 -0.00366 -0.00477 1.09554 D25 2.84427 0.00001 0.01046 -0.01055 -0.00011 2.84417 D26 0.73257 0.00001 0.00938 -0.00910 0.00028 0.73285 D27 -1.31814 0.00004 0.00854 -0.00722 0.00133 -1.31681 D28 -1.32265 0.00001 0.00965 -0.00859 0.00106 -1.32159 D29 2.84883 0.00001 0.00857 -0.00713 0.00144 2.85027 D30 0.79812 0.00004 0.00773 -0.00525 0.00249 0.80062 D31 0.77196 0.00001 0.00838 -0.00711 0.00126 0.77322 D32 -1.33974 0.00000 0.00730 -0.00565 0.00165 -1.33809 D33 2.89274 0.00004 0.00646 -0.00377 0.00270 2.89543 D34 2.63960 0.00014 -0.02086 0.01428 -0.00658 2.63302 D35 -1.54538 0.00016 -0.01923 0.01167 -0.00756 -1.55294 D36 0.56120 0.00009 -0.01917 0.01136 -0.00780 0.55340 Item Value Threshold Converged? Maximum Force 0.006699 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.060091 0.001800 NO RMS Displacement 0.013227 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.594648 0.000000 3 O 1.475998 2.593952 0.000000 4 C 2.671757 1.451183 3.946183 0.000000 5 O 1.619093 2.515936 2.613577 3.046496 0.000000 6 O 1.619078 2.518583 2.613215 3.027188 2.541689 7 C 3.919262 2.381688 4.948514 1.526252 4.436026 8 O 4.231874 2.759780 5.016448 2.418483 5.176115 9 O 6.284752 4.758609 7.318499 3.724703 6.595828 10 C 5.166857 3.751029 6.341256 2.515228 5.447922 11 H 2.961996 2.082224 4.297577 1.094800 2.718368 12 H 2.895560 2.079979 4.244960 1.094882 3.376803 13 H 2.142581 3.207204 2.596525 3.925202 0.971971 14 H 2.142222 3.211816 2.595668 3.905024 3.209701 15 H 4.184543 2.636431 5.047988 2.145362 4.556948 16 H 3.711932 2.326995 4.272500 2.538762 4.841184 17 H 7.046561 5.554291 8.125397 4.437571 7.365995 18 H 5.246216 3.993347 6.533316 2.620483 5.196471 19 H 5.404923 4.107709 6.612512 2.863436 5.825276 6 7 8 9 10 6 O 0.000000 7 C 4.354106 0.000000 8 O 4.491557 1.417008 0.000000 9 O 6.615325 2.388812 2.923856 0.000000 10 C 5.335621 1.523140 2.379691 1.419668 0.000000 11 H 3.457650 2.185436 3.375249 3.990599 2.818016 12 H 2.621304 2.172316 2.697840 4.126301 2.770105 13 H 3.211937 5.230067 5.939821 7.383492 6.306221 14 H 0.971893 5.131660 5.071101 7.411307 6.167652 15 H 4.966345 1.101909 2.083132 2.497160 2.136699 16 H 4.147548 1.933982 0.971204 3.763452 3.217569 17 H 7.216271 3.180613 3.538296 0.967515 1.952924 18 H 5.424879 2.158034 3.317797 2.084078 1.103315 19 H 5.250598 2.136704 2.499189 2.095569 1.099151 11 12 13 14 15 11 H 0.000000 12 H 1.793694 0.000000 13 H 3.572182 4.325511 0.000000 14 H 4.403167 3.485525 3.684444 0.000000 15 H 2.471145 3.066161 5.215777 5.734465 0.000000 16 H 3.531340 2.921478 5.510370 4.620849 2.327067 17 H 4.713106 4.658419 8.193372 8.000446 3.439586 18 H 2.484590 2.887760 6.049471 6.335207 2.578456 19 H 3.344162 2.690557 6.743133 6.022291 3.027752 16 17 18 19 16 H 0.000000 17 H 4.451608 0.000000 18 H 4.044438 2.519047 0.000000 19 H 3.407322 2.201488 1.782387 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023853 -0.046355 -0.088137 2 8 0 0.480329 -0.279682 -0.413705 3 8 0 2.958422 -0.946972 -0.791019 4 6 0 -0.574925 0.498317 0.208459 5 8 0 2.227437 1.530604 -0.393446 6 8 0 2.076928 -0.126262 1.528097 7 6 0 -1.890854 -0.113013 -0.264881 8 8 0 -1.952116 -1.485686 0.081425 9 8 0 -4.246458 0.268350 -0.374951 10 6 0 -3.083142 0.587565 0.373551 11 1 0 -0.475107 1.543756 -0.100860 12 1 0 -0.476611 0.418531 1.295995 13 1 0 2.981582 1.641302 -0.996553 14 1 0 2.766569 -0.758727 1.790696 15 1 0 -1.963380 0.021915 -1.356090 16 1 0 -1.177817 -1.909802 -0.323327 17 1 0 -5.007717 0.292844 0.221682 18 1 0 -2.909032 1.677036 0.380215 19 1 0 -3.159090 0.248447 1.416318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8414322 0.4754154 0.4576163 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.3594733983 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.478973976 A.U. after 11 cycles Convg = 0.4527D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003349220 RMS 0.000557473 Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 1.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00234 0.00417 0.01216 0.01390 Eigenvalues --- 0.02393 0.04602 0.05036 0.05257 0.05274 Eigenvalues --- 0.05447 0.05490 0.05992 0.06191 0.07149 Eigenvalues --- 0.11139 0.11440 0.12091 0.13634 0.13762 Eigenvalues --- 0.14351 0.15260 0.15616 0.15990 0.16018 Eigenvalues --- 0.16459 0.16729 0.19365 0.21723 0.21811 Eigenvalues --- 0.22032 0.22195 0.25109 0.28174 0.28504 Eigenvalues --- 0.34149 0.34291 0.34453 0.34577 0.34632 Eigenvalues --- 0.40793 0.42410 0.42884 0.51204 0.51304 Eigenvalues --- 0.60809 0.75310 0.77062 0.80832 0.99109 Eigenvalues --- 1.029011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.53093 -1.77718 0.45025 -0.26662 0.03282 DIIS coeff's: 0.74227 -0.77636 -0.01193 0.09646 0.02332 DIIS coeff's: -0.06883 0.02488 Cosine: 0.740 > 0.000 Length: 1.224 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02030761 RMS(Int)= 0.00090892 Iteration 2 RMS(Cart)= 0.00090507 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00003870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01345 0.00335 0.01413 -0.00002 0.01411 3.02756 R2 2.78923 -0.00084 -0.00133 -0.00011 -0.00144 2.78779 R3 3.05964 0.00080 0.00206 0.00019 0.00225 3.06189 R4 3.05961 0.00068 0.00184 0.00008 0.00192 3.06153 R5 2.74234 -0.00034 -0.00032 0.00008 -0.00024 2.74210 R6 2.88420 -0.00008 -0.00116 0.00087 -0.00028 2.88391 R7 2.06887 -0.00002 0.00040 -0.00017 0.00023 2.06910 R8 2.06903 0.00014 -0.00017 0.00061 0.00044 2.06947 R9 1.83676 -0.00069 0.00068 -0.00061 0.00007 1.83683 R10 1.83661 -0.00065 0.00056 -0.00053 0.00004 1.83665 R11 2.67776 -0.00006 0.00079 -0.00059 0.00020 2.67796 R12 2.87832 0.00000 -0.00017 -0.00027 -0.00044 2.87787 R13 2.08231 -0.00005 -0.00004 -0.00006 -0.00010 2.08221 R14 1.83531 0.00002 0.00046 -0.00044 0.00002 1.83533 R15 2.68278 -0.00000 -0.00021 -0.00002 -0.00023 2.68255 R16 1.82834 -0.00004 0.00036 -0.00049 -0.00013 1.82821 R17 2.08496 -0.00004 0.00004 -0.00015 -0.00011 2.08485 R18 2.07709 -0.00005 -0.00019 0.00009 -0.00010 2.07699 A1 2.01128 -0.00145 -0.01258 -0.00168 -0.01423 1.99704 A2 1.79848 0.00097 0.00656 0.00040 0.00690 1.80538 A3 1.80114 0.00101 0.00783 -0.00068 0.00708 1.80822 A4 2.00963 0.00069 0.00819 0.00106 0.00920 2.01883 A5 2.00921 0.00064 0.00819 0.00105 0.00919 2.01840 A6 1.80512 -0.00185 -0.01839 -0.00023 -0.01880 1.78632 A7 2.13872 -0.00062 -0.00779 -0.00072 -0.00851 2.13021 A8 1.85382 -0.00008 -0.00113 0.00055 -0.00057 1.85326 A9 1.90129 0.00004 0.00034 0.00129 0.00168 1.90297 A10 1.89810 0.00008 0.00046 0.00158 0.00204 1.90014 A11 1.95355 -0.00009 -0.00073 -0.00086 -0.00165 1.95189 A12 1.93508 0.00004 0.00160 -0.00168 -0.00018 1.93490 A13 1.91988 0.00001 -0.00034 -0.00069 -0.00114 1.91874 A14 1.90233 0.00067 0.00189 0.00064 0.00253 1.90486 A15 1.90191 0.00071 0.00157 0.00102 0.00259 1.90450 A16 1.92783 -0.00012 -0.00040 -0.00100 -0.00140 1.92643 A17 1.93980 -0.00009 -0.00091 0.00103 0.00012 1.93992 A18 1.89107 0.00013 0.00094 0.00034 0.00128 1.89234 A19 1.88524 0.00014 0.00122 -0.00122 -0.00001 1.88522 A20 1.93670 -0.00007 -0.00049 -0.00060 -0.00108 1.93562 A21 1.88309 0.00000 -0.00038 0.00151 0.00113 1.88422 A22 1.86159 -0.00012 -0.00113 -0.00024 -0.00137 1.86022 A23 1.89012 -0.00018 0.00017 -0.00133 -0.00116 1.88896 A24 1.89338 0.00007 0.00182 -0.00128 0.00054 1.89392 A25 1.91048 0.00005 -0.00133 0.00108 -0.00025 1.91023 A26 1.88581 0.00001 -0.00033 0.00068 0.00035 1.88616 A27 1.93320 -0.00005 0.00001 -0.00018 -0.00017 1.93303 A28 1.95433 -0.00007 -0.00035 -0.00028 -0.00065 1.95368 A29 1.88581 0.00000 0.00015 0.00007 0.00019 1.88600 D1 3.12004 -0.00008 -0.00344 -0.00128 -0.00472 3.11533 D2 -0.95958 0.00062 0.00393 -0.00070 0.00312 -0.95646 D3 0.91500 -0.00074 -0.01173 -0.00103 -0.01265 0.90236 D4 -2.23460 0.00046 0.08538 0.00222 0.08764 -2.14696 D5 -0.02998 -0.00022 0.07955 0.00105 0.08056 0.05058 D6 2.17702 -0.00036 0.08096 0.00289 0.08385 2.26087 D7 2.24193 -0.00046 -0.08511 -0.00295 -0.08809 2.15384 D8 0.03557 0.00022 -0.08026 -0.00096 -0.08118 -0.04561 D9 -2.17170 0.00033 -0.08166 -0.00281 -0.08448 -2.25618 D10 -3.05248 -0.00019 -0.00834 -0.00383 -0.01219 -3.06468 D11 1.12358 -0.00006 -0.00696 -0.00383 -0.01082 1.11276 D12 -0.96892 -0.00015 -0.00701 -0.00468 -0.01164 -0.98056 D13 1.00707 0.00001 -0.00053 -0.00127 -0.00180 1.00528 D14 3.09936 0.00004 0.00012 -0.00280 -0.00266 3.09670 D15 -1.11768 0.00008 -0.00030 -0.00013 -0.00041 -1.11810 D16 3.08013 -0.00004 -0.00112 0.00015 -0.00102 3.07911 D17 -1.11076 -0.00001 -0.00047 -0.00137 -0.00189 -1.11265 D18 0.95538 0.00003 -0.00089 0.00129 0.00036 0.95574 D19 -1.05213 -0.00007 -0.00125 -0.00259 -0.00381 -1.05595 D20 1.04016 -0.00003 -0.00060 -0.00412 -0.00468 1.03548 D21 3.10630 0.00000 -0.00102 -0.00145 -0.00243 3.10387 D22 -1.00204 -0.00005 -0.00827 0.00392 -0.00435 -1.00640 D23 -3.12688 0.00004 -0.00767 0.00405 -0.00363 -3.13051 D24 1.09554 -0.00000 -0.00768 0.00330 -0.00438 1.09116 D25 2.84417 0.00011 0.00483 0.00051 0.00533 2.84950 D26 0.73285 0.00010 0.00448 0.00088 0.00536 0.73821 D27 -1.31681 0.00006 0.00525 -0.00018 0.00507 -1.31173 D28 -1.32159 0.00000 0.00456 -0.00088 0.00367 -1.31793 D29 2.85027 -0.00001 0.00421 -0.00052 0.00369 2.85397 D30 0.80062 -0.00005 0.00498 -0.00158 0.00340 0.80402 D31 0.77322 -0.00001 0.00445 -0.00143 0.00301 0.77623 D32 -1.33809 -0.00002 0.00411 -0.00107 0.00304 -1.33506 D33 2.89543 -0.00005 0.00487 -0.00213 0.00275 2.89818 D34 2.63302 0.00010 -0.01286 0.01074 -0.00212 2.63090 D35 -1.55294 0.00018 -0.01331 0.01114 -0.00219 -1.55513 D36 0.55340 0.00010 -0.01344 0.01091 -0.00251 0.55088 Item Value Threshold Converged? Maximum Force 0.003349 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.099607 0.001800 NO RMS Displacement 0.020452 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.602115 0.000000 3 O 1.475234 2.587951 0.000000 4 C 2.672038 1.451056 3.938624 0.000000 5 O 1.620284 2.529593 2.621556 3.052461 0.000000 6 O 1.620094 2.532281 2.621038 3.028508 2.524435 7 C 3.923655 2.380961 4.942863 1.526101 4.440686 8 O 4.240518 2.756498 5.011101 2.417270 5.184452 9 O 6.288725 4.758808 7.313787 3.725473 6.599223 10 C 5.168431 3.750244 6.334527 2.515010 5.449988 11 H 2.956186 2.083421 4.289575 1.094923 2.717565 12 H 2.898785 2.081524 4.239850 1.095117 3.386739 13 H 2.145437 3.189500 2.611259 3.902333 0.972007 14 H 2.144952 3.194220 2.610080 3.876077 3.226379 15 H 4.188607 2.636891 5.043450 2.146142 4.559621 16 H 3.724227 2.323779 4.269108 2.538109 4.851719 17 H 7.048383 5.552434 8.118400 4.436416 7.367831 18 H 5.245660 3.994441 6.527069 2.622090 5.196447 19 H 5.405359 4.104810 6.603864 2.860951 5.826950 6 7 8 9 10 6 O 0.000000 7 C 4.367456 0.000000 8 O 4.520495 1.417116 0.000000 9 O 6.625052 2.388986 2.921953 0.000000 10 C 5.341256 1.522905 2.379571 1.419545 0.000000 11 H 3.442330 2.184224 3.373727 3.992088 2.817391 12 H 2.625758 2.172232 2.697939 4.124078 2.767777 13 H 3.228232 5.194069 5.914072 7.341351 6.271575 14 H 0.971912 5.103248 5.042505 7.378344 6.133158 15 H 4.977585 1.101856 2.082428 2.499756 2.137303 16 H 4.185030 1.933150 0.971214 3.760608 3.216870 17 H 7.223380 3.179688 3.535193 0.967447 1.951993 18 H 5.421442 2.157601 3.317994 2.083805 1.103256 19 H 5.257089 2.136719 2.500705 2.094968 1.099096 11 12 13 14 15 11 H 0.000000 12 H 1.793270 0.000000 13 H 3.538365 4.325240 0.000000 14 H 4.377706 3.452072 3.751652 0.000000 15 H 2.470884 3.066781 5.164568 5.711687 0.000000 16 H 3.529634 2.924599 5.486389 4.601243 2.323579 17 H 4.713178 4.653413 8.153957 7.962058 3.441638 18 H 2.485405 2.887760 6.013496 6.303566 2.577652 19 H 3.341110 2.685298 6.718989 5.981891 3.028516 16 17 18 19 16 H 0.000000 17 H 4.447964 0.000000 18 H 4.043975 2.518798 0.000000 19 H 3.408960 2.199120 1.782418 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.027538 -0.048976 -0.086463 2 8 0 0.478135 -0.300456 -0.407213 3 8 0 2.950072 -0.975346 -0.769901 4 6 0 -0.572945 0.493857 0.200948 5 8 0 2.232040 1.522272 -0.425102 6 8 0 2.089088 -0.065370 1.532378 7 6 0 -1.891493 -0.117913 -0.263977 8 8 0 -1.957930 -1.484914 0.103596 9 8 0 -4.246572 0.267337 -0.375511 10 6 0 -3.080547 0.596983 0.363966 11 1 0 -0.468945 1.533766 -0.125592 12 1 0 -0.477503 0.433199 1.290210 13 1 0 2.934305 1.616103 -1.090548 14 1 0 2.724899 -0.741876 1.819946 15 1 0 -1.963357 -0.000851 -1.357238 16 1 0 -1.186910 -1.917763 -0.298184 17 1 0 -5.005203 0.303178 0.223778 18 1 0 -2.903651 1.685878 0.350124 19 1 0 -3.155463 0.277263 1.412860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8305723 0.4751584 0.4572556 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9412680057 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479060512 A.U. after 11 cycles Convg = 0.9870D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000808173 RMS 0.000236852 Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00234 0.00418 0.01172 0.01337 Eigenvalues --- 0.02371 0.04603 0.05040 0.05257 0.05267 Eigenvalues --- 0.05462 0.05492 0.05991 0.06195 0.07157 Eigenvalues --- 0.11143 0.11482 0.12115 0.13635 0.13766 Eigenvalues --- 0.14323 0.15308 0.15869 0.15998 0.16032 Eigenvalues --- 0.16451 0.16678 0.19337 0.21674 0.21875 Eigenvalues --- 0.21939 0.22195 0.24658 0.28206 0.28473 Eigenvalues --- 0.34135 0.34293 0.34451 0.34575 0.34622 Eigenvalues --- 0.41493 0.42305 0.42990 0.51206 0.51308 Eigenvalues --- 0.63150 0.77060 0.79779 0.80683 0.99108 Eigenvalues --- 1.026421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.38327 -0.18406 -0.42351 0.23623 0.10515 DIIS coeff's: -0.10503 -0.11439 0.06887 0.01206 0.02002 DIIS coeff's: 0.01911 -0.02462 0.00689 Cosine: 0.785 > 0.000 Length: 1.179 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00830365 RMS(Int)= 0.00014536 Iteration 2 RMS(Cart)= 0.00014320 RMS(Int)= 0.00002223 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02756 -0.00021 0.00275 -0.00035 0.00240 3.02996 R2 2.78779 -0.00033 -0.00068 0.00007 -0.00061 2.78718 R3 3.06189 -0.00059 -0.00245 0.00003 -0.00242 3.05947 R4 3.06153 -0.00060 -0.00257 0.00006 -0.00251 3.05903 R5 2.74210 -0.00041 -0.00219 0.00018 -0.00201 2.74009 R6 2.88391 0.00010 0.00080 -0.00031 0.00049 2.88440 R7 2.06910 -0.00000 0.00011 0.00010 0.00020 2.06931 R8 2.06947 -0.00000 0.00036 -0.00020 0.00016 2.06963 R9 1.83683 -0.00072 -0.00129 0.00002 -0.00127 1.83556 R10 1.83665 -0.00066 -0.00125 0.00004 -0.00120 1.83544 R11 2.67796 0.00016 0.00063 -0.00012 0.00051 2.67847 R12 2.87787 0.00007 0.00007 -0.00017 -0.00009 2.87778 R13 2.08221 -0.00003 -0.00004 -0.00010 -0.00014 2.08207 R14 1.83533 0.00001 -0.00018 0.00016 -0.00002 1.83531 R15 2.68255 0.00020 0.00018 0.00044 0.00062 2.68317 R16 1.82821 0.00002 -0.00031 0.00034 0.00003 1.82824 R17 2.08485 -0.00000 -0.00008 0.00003 -0.00005 2.08480 R18 2.07699 -0.00001 -0.00007 0.00005 -0.00002 2.07697 A1 1.99704 -0.00065 -0.00632 -0.00097 -0.00729 1.98975 A2 1.80538 0.00059 0.00499 -0.00009 0.00491 1.81028 A3 1.80822 0.00060 0.00455 0.00034 0.00490 1.81312 A4 2.01883 0.00017 0.00287 0.00022 0.00312 2.02195 A5 2.01840 0.00017 0.00279 0.00044 0.00325 2.02165 A6 1.78632 -0.00081 -0.00859 0.00012 -0.00856 1.77776 A7 2.13021 -0.00006 -0.00115 -0.00022 -0.00136 2.12885 A8 1.85326 0.00005 0.00028 0.00013 0.00041 1.85367 A9 1.90297 -0.00005 0.00072 -0.00011 0.00062 1.90359 A10 1.90014 -0.00005 0.00033 -0.00030 0.00004 1.90018 A11 1.95189 0.00005 0.00004 0.00006 0.00008 1.95197 A12 1.93490 0.00001 -0.00056 0.00009 -0.00049 1.93441 A13 1.91874 -0.00000 -0.00067 0.00011 -0.00059 1.91815 A14 1.90486 0.00029 0.00307 -0.00016 0.00291 1.90777 A15 1.90450 0.00034 0.00328 0.00001 0.00329 1.90779 A16 1.92643 0.00000 -0.00039 0.00025 -0.00014 1.92629 A17 1.93992 -0.00003 0.00038 -0.00019 0.00018 1.94010 A18 1.89234 0.00003 0.00004 0.00022 0.00026 1.89260 A19 1.88522 0.00004 -0.00012 0.00018 0.00006 1.88528 A20 1.93562 -0.00001 0.00002 -0.00018 -0.00015 1.93547 A21 1.88422 -0.00003 0.00009 -0.00031 -0.00021 1.88401 A22 1.86022 0.00005 0.00044 -0.00038 0.00006 1.86028 A23 1.88896 0.00005 -0.00027 0.00059 0.00032 1.88928 A24 1.89392 0.00004 0.00029 -0.00008 0.00021 1.89414 A25 1.91023 0.00007 0.00050 -0.00004 0.00046 1.91069 A26 1.88616 -0.00005 0.00020 -0.00067 -0.00047 1.88570 A27 1.93303 -0.00004 -0.00071 0.00084 0.00013 1.93316 A28 1.95368 -0.00000 -0.00008 -0.00012 -0.00020 1.95348 A29 1.88600 -0.00001 -0.00015 0.00002 -0.00014 1.88586 D1 3.11533 -0.00003 -0.00183 -0.00016 -0.00199 3.11334 D2 -0.95646 0.00022 0.00163 -0.00056 0.00096 -0.95550 D3 0.90236 -0.00027 -0.00485 -0.00035 -0.00509 0.89727 D4 -2.14696 0.00026 0.03257 0.00134 0.03388 -2.11309 D5 0.05058 -0.00001 0.03012 0.00017 0.03030 0.08088 D6 2.26087 -0.00030 0.02890 0.00096 0.02989 2.29076 D7 2.15384 -0.00028 -0.03310 -0.00137 -0.03444 2.11939 D8 -0.04561 -0.00001 -0.03029 -0.00067 -0.03097 -0.07658 D9 -2.25618 0.00028 -0.02913 -0.00132 -0.03047 -2.28665 D10 -3.06468 -0.00006 -0.00421 -0.00236 -0.00657 -3.07124 D11 1.11276 -0.00011 -0.00477 -0.00244 -0.00723 1.10554 D12 -0.98056 -0.00005 -0.00458 -0.00233 -0.00690 -0.98747 D13 1.00528 -0.00001 0.00062 -0.00086 -0.00024 1.00503 D14 3.09670 0.00002 0.00045 -0.00059 -0.00014 3.09656 D15 -1.11810 -0.00002 0.00081 -0.00095 -0.00013 -1.11823 D16 3.07911 -0.00002 0.00170 -0.00089 0.00080 3.07991 D17 -1.11265 0.00001 0.00153 -0.00062 0.00090 -1.11175 D18 0.95574 -0.00003 0.00189 -0.00097 0.00091 0.95665 D19 -1.05595 0.00002 0.00036 -0.00063 -0.00027 -1.05621 D20 1.03548 0.00005 0.00019 -0.00037 -0.00017 1.03531 D21 3.10387 0.00001 0.00055 -0.00072 -0.00016 3.10371 D22 -1.00640 0.00002 -0.00198 0.00281 0.00083 -1.00556 D23 -3.13051 0.00003 -0.00212 0.00277 0.00065 -3.12985 D24 1.09116 0.00005 -0.00217 0.00314 0.00096 1.09212 D25 2.84950 0.00001 0.00063 0.00147 0.00210 2.85160 D26 0.73821 -0.00000 0.00102 0.00051 0.00154 0.73975 D27 -1.31173 0.00000 0.00082 0.00089 0.00171 -1.31002 D28 -1.31793 0.00002 0.00030 0.00178 0.00208 -1.31585 D29 2.85397 0.00000 0.00069 0.00082 0.00152 2.85548 D30 0.80402 0.00001 0.00050 0.00120 0.00169 0.80571 D31 0.77623 0.00001 0.00031 0.00150 0.00181 0.77804 D32 -1.33506 -0.00000 0.00071 0.00054 0.00125 -1.33381 D33 2.89818 0.00000 0.00051 0.00092 0.00142 2.89960 D34 2.63090 0.00008 0.00105 0.00815 0.00920 2.64010 D35 -1.55513 0.00017 0.00142 0.00857 0.00998 -1.54515 D36 0.55088 0.00012 0.00065 0.00910 0.00976 0.56065 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.038795 0.001800 NO RMS Displacement 0.008327 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603383 0.000000 3 O 1.474913 2.582690 0.000000 4 C 2.671241 1.449991 3.933137 0.000000 5 O 1.619001 2.534466 2.622743 3.056911 0.000000 6 O 1.618767 2.537103 2.622296 3.030969 2.513693 7 C 3.924463 2.380694 4.937068 1.526358 4.444171 8 O 4.244393 2.756518 5.006208 2.417584 5.189787 9 O 6.289607 4.759139 7.308314 3.726510 6.602655 10 C 5.168547 3.749750 6.329013 2.515340 5.453218 11 H 2.952354 2.083023 4.284298 1.095031 2.719419 12 H 2.900193 2.080690 4.236391 1.095200 3.394088 13 H 2.145821 3.181988 2.617173 3.893930 0.971336 14 H 2.145583 3.186732 2.616435 3.864921 3.228273 15 H 4.188345 2.637180 5.037004 2.146505 4.561116 16 H 3.728662 2.323862 4.264021 2.538041 4.856815 17 H 7.050790 5.554296 8.115205 4.437979 7.371001 18 H 5.245012 3.994647 6.522376 2.623431 5.199460 19 H 5.405562 4.103246 6.598272 2.860025 5.830442 6 7 8 9 10 6 O 0.000000 7 C 4.375805 0.000000 8 O 4.537035 1.417384 0.000000 9 O 6.633221 2.389387 2.921268 0.000000 10 C 5.347817 1.522855 2.379792 1.419872 0.000000 11 H 3.435705 2.184587 3.374221 3.993738 2.817481 12 H 2.631615 2.172167 2.697915 4.124195 2.767707 13 H 3.229679 5.179982 5.904577 7.324861 6.258308 14 H 0.971275 5.094055 5.035949 7.368505 6.122313 15 H 4.983407 1.101784 2.082499 2.500612 2.137047 16 H 4.202416 1.933420 0.971205 3.760419 3.217055 17 H 7.233918 3.182024 3.539871 0.967463 1.952509 18 H 5.423685 2.157874 3.318607 2.084156 1.103227 19 H 5.265250 2.136321 2.501105 2.095110 1.099087 11 12 13 14 15 11 H 0.000000 12 H 1.793057 0.000000 13 H 3.525872 4.326679 0.000000 14 H 4.365508 3.440005 3.772479 0.000000 15 H 2.471759 3.066876 5.143586 5.703554 0.000000 16 H 3.530021 2.924175 5.477108 4.596214 2.324050 17 H 4.713144 4.654530 8.138572 7.954131 3.443320 18 H 2.486274 2.889188 6.000247 6.292738 2.577230 19 H 3.339604 2.683664 6.710167 5.969762 3.028172 16 17 18 19 16 H 0.000000 17 H 4.452771 0.000000 18 H 4.044565 2.515611 0.000000 19 H 3.408985 2.201730 1.782299 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.028073 -0.049933 -0.085934 2 8 0 0.477403 -0.308589 -0.401145 3 8 0 2.942499 -0.989735 -0.761186 4 6 0 -0.572051 0.492008 0.198991 5 8 0 2.236244 1.515797 -0.441352 6 8 0 2.098700 -0.036185 1.531233 7 6 0 -1.891791 -0.120633 -0.262234 8 8 0 -1.961308 -1.484811 0.116135 9 8 0 -4.246811 0.266415 -0.377309 10 6 0 -3.079908 0.601624 0.358902 11 1 0 -0.465820 1.529463 -0.134915 12 1 0 -0.478164 0.439674 1.288903 13 1 0 2.915974 1.601192 -1.129949 14 1 0 2.712274 -0.726530 1.831776 15 1 0 -1.962767 -0.012220 -1.356371 16 1 0 -1.190495 -1.922284 -0.280983 17 1 0 -5.006531 0.317023 0.219557 18 1 0 -2.901913 1.690143 0.335397 19 1 0 -3.154964 0.291420 1.410631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8280756 0.4750322 0.4570522 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9356446481 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479081533 A.U. after 10 cycles Convg = 0.4845D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000569854 RMS 0.000079842 Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 8.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00235 0.00418 0.00862 0.01305 Eigenvalues --- 0.02364 0.04607 0.05039 0.05253 0.05268 Eigenvalues --- 0.05479 0.05496 0.06005 0.06199 0.07159 Eigenvalues --- 0.11155 0.11539 0.13162 0.13638 0.13804 Eigenvalues --- 0.14308 0.15294 0.15923 0.15997 0.16220 Eigenvalues --- 0.16452 0.16819 0.19411 0.21596 0.21767 Eigenvalues --- 0.21908 0.22519 0.27159 0.28225 0.28949 Eigenvalues --- 0.34142 0.34285 0.34455 0.34579 0.34648 Eigenvalues --- 0.41512 0.42502 0.43124 0.51208 0.51304 Eigenvalues --- 0.64169 0.72702 0.77061 0.85748 0.99106 Eigenvalues --- 1.016471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.97443 0.40251 -0.50547 0.04471 0.05656 DIIS coeff's: 0.11582 -0.05301 -0.24905 0.19708 0.00818 DIIS coeff's: 0.00598 0.01178 -0.00951 Cosine: 0.604 > 0.000 Length: 1.217 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00707557 RMS(Int)= 0.00010087 Iteration 2 RMS(Cart)= 0.00009800 RMS(Int)= 0.00001558 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02996 -0.00057 0.00122 -0.00036 0.00086 3.03081 R2 2.78718 0.00003 -0.00028 0.00002 -0.00026 2.78692 R3 3.05947 -0.00006 -0.00139 0.00003 -0.00136 3.05811 R4 3.05903 -0.00005 -0.00146 0.00007 -0.00139 3.05763 R5 2.74009 0.00011 -0.00108 0.00032 -0.00076 2.73933 R6 2.88440 -0.00004 0.00053 -0.00045 0.00009 2.88448 R7 2.06931 -0.00002 0.00004 0.00000 0.00004 2.06935 R8 2.06963 -0.00001 0.00029 -0.00022 0.00008 2.06971 R9 1.83556 -0.00014 -0.00092 0.00014 -0.00078 1.83478 R10 1.83544 -0.00012 -0.00088 0.00015 -0.00073 1.83471 R11 2.67847 -0.00002 0.00031 -0.00018 0.00012 2.67859 R12 2.87778 0.00001 -0.00017 0.00011 -0.00006 2.87772 R13 2.08207 0.00002 -0.00001 -0.00000 -0.00002 2.08205 R14 1.83531 0.00002 -0.00019 0.00021 0.00002 1.83533 R15 2.68317 -0.00009 0.00016 -0.00011 0.00006 2.68323 R16 1.82824 0.00003 -0.00031 0.00035 0.00004 1.82828 R17 2.08480 0.00001 -0.00005 0.00003 -0.00003 2.08477 R18 2.07697 0.00003 -0.00006 0.00010 0.00004 2.07701 A1 1.98975 -0.00005 -0.00299 -0.00069 -0.00368 1.98607 A2 1.81028 0.00003 0.00269 0.00002 0.00269 1.81298 A3 1.81312 0.00002 0.00226 0.00040 0.00265 1.81578 A4 2.02195 0.00003 0.00155 0.00007 0.00164 2.02359 A5 2.02165 0.00004 0.00148 0.00024 0.00173 2.02338 A6 1.77776 -0.00008 -0.00484 0.00004 -0.00487 1.77289 A7 2.12885 0.00012 -0.00066 0.00014 -0.00052 2.12833 A8 1.85367 -0.00001 0.00017 0.00002 0.00019 1.85385 A9 1.90359 0.00001 0.00052 -0.00014 0.00039 1.90398 A10 1.90018 -0.00001 0.00031 -0.00028 0.00004 1.90022 A11 1.95197 0.00001 0.00010 -0.00015 -0.00006 1.95191 A12 1.93441 0.00002 -0.00062 0.00047 -0.00017 1.93425 A13 1.91815 -0.00001 -0.00039 0.00006 -0.00036 1.91780 A14 1.90777 0.00007 0.00104 -0.00005 0.00099 1.90876 A15 1.90779 0.00008 0.00116 0.00005 0.00121 1.90900 A16 1.92629 -0.00000 -0.00039 0.00013 -0.00026 1.92602 A17 1.94010 -0.00006 0.00032 -0.00044 -0.00012 1.93998 A18 1.89260 0.00002 0.00007 0.00019 0.00026 1.89287 A19 1.88528 0.00004 -0.00024 0.00039 0.00015 1.88543 A20 1.93547 -0.00001 -0.00001 -0.00014 -0.00016 1.93531 A21 1.88401 0.00001 0.00028 -0.00015 0.00013 1.88414 A22 1.86028 -0.00001 0.00030 -0.00046 -0.00017 1.86011 A23 1.88928 -0.00009 -0.00023 -0.00019 -0.00042 1.88886 A24 1.89414 -0.00010 -0.00005 -0.00026 -0.00031 1.89383 A25 1.91069 0.00002 0.00036 -0.00013 0.00023 1.91092 A26 1.88570 0.00005 0.00025 -0.00013 0.00012 1.88582 A27 1.93316 0.00003 -0.00048 0.00045 -0.00003 1.93313 A28 1.95348 0.00002 -0.00004 -0.00006 -0.00010 1.95338 A29 1.88586 -0.00001 0.00000 0.00011 0.00010 1.88597 D1 3.11334 -0.00001 -0.00128 -0.00010 -0.00138 3.11196 D2 -0.95550 0.00002 0.00085 -0.00043 0.00033 -0.95517 D3 0.89727 -0.00005 -0.00300 -0.00026 -0.00318 0.89409 D4 -2.11309 0.00004 0.02688 0.00129 0.02816 -2.08493 D5 0.08088 0.00002 0.02610 0.00046 0.02657 0.10745 D6 2.29076 0.00003 0.02525 0.00084 0.02610 2.31686 D7 2.11939 -0.00005 -0.02729 -0.00140 -0.02868 2.09071 D8 -0.07658 -0.00004 -0.02614 -0.00098 -0.02713 -0.10370 D9 -2.28665 -0.00004 -0.02535 -0.00125 -0.02659 -2.31325 D10 -3.07124 -0.00005 -0.00211 -0.00244 -0.00455 -3.07579 D11 1.10554 -0.00005 -0.00259 -0.00220 -0.00480 1.10074 D12 -0.98747 -0.00004 -0.00261 -0.00202 -0.00462 -0.99209 D13 1.00503 -0.00001 -0.00040 -0.00114 -0.00154 1.00349 D14 3.09656 -0.00000 -0.00074 -0.00085 -0.00160 3.09496 D15 -1.11823 -0.00001 -0.00018 -0.00117 -0.00135 -1.11958 D16 3.07991 -0.00001 0.00040 -0.00138 -0.00099 3.07892 D17 -1.11175 0.00000 0.00005 -0.00109 -0.00105 -1.11280 D18 0.95665 -0.00001 0.00062 -0.00141 -0.00080 0.95584 D19 -1.05621 -0.00000 -0.00054 -0.00107 -0.00161 -1.05782 D20 1.03531 0.00001 -0.00089 -0.00079 -0.00167 1.03364 D21 3.10371 0.00000 -0.00033 -0.00110 -0.00142 3.10229 D22 -1.00556 0.00001 -0.00025 0.00218 0.00192 -1.00364 D23 -3.12985 0.00005 -0.00025 0.00239 0.00214 -3.12772 D24 1.09212 0.00002 -0.00043 0.00241 0.00198 1.09410 D25 2.85160 -0.00000 -0.00035 0.00029 -0.00006 2.85154 D26 0.73975 0.00001 0.00005 -0.00002 0.00003 0.73978 D27 -1.31002 -0.00001 -0.00029 -0.00000 -0.00029 -1.31031 D28 -1.31585 -0.00001 -0.00080 0.00044 -0.00036 -1.31621 D29 2.85548 0.00000 -0.00040 0.00012 -0.00027 2.85521 D30 0.80571 -0.00002 -0.00073 0.00014 -0.00059 0.80512 D31 0.77804 0.00000 -0.00079 0.00040 -0.00039 0.77765 D32 -1.33381 0.00002 -0.00039 0.00009 -0.00030 -1.33411 D33 2.89960 -0.00001 -0.00073 0.00011 -0.00062 2.89898 D34 2.64010 0.00013 -0.00150 0.00994 0.00844 2.64854 D35 -1.54515 0.00011 -0.00137 0.00989 0.00851 -1.53664 D36 0.56065 0.00013 -0.00176 0.01030 0.00855 0.56920 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.037092 0.001800 NO RMS Displacement 0.007087 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603837 0.000000 3 O 1.474774 2.579878 0.000000 4 C 2.670916 1.449590 3.930427 0.000000 5 O 1.618282 2.536932 2.623350 3.059560 0.000000 6 O 1.618030 2.539512 2.622964 3.032205 2.507589 7 C 3.924786 2.380582 4.933998 1.526404 4.445703 8 O 4.245712 2.755458 5.002440 2.417455 5.191813 9 O 6.289409 4.758901 7.304997 3.726302 6.603465 10 C 5.168391 3.749401 6.325952 2.515246 5.455107 11 H 2.950128 2.082968 4.281650 1.095051 2.720412 12 H 2.901556 2.080402 4.234966 1.095241 3.399148 13 H 2.145567 3.173497 2.620396 3.885437 0.970923 14 H 2.145484 3.178175 2.619943 3.854354 3.231986 15 H 4.188362 2.638074 5.034288 2.146734 4.561122 16 H 3.729117 2.321749 4.259167 2.536869 4.857303 17 H 7.051839 5.555302 8.113630 4.438278 7.371776 18 H 5.244252 3.994757 6.519880 2.623512 5.201247 19 H 5.406090 4.102505 6.595244 2.860165 5.833835 6 7 8 9 10 6 O 0.000000 7 C 4.380604 0.000000 8 O 4.546719 1.417450 0.000000 9 O 6.637250 2.389122 2.921368 0.000000 10 C 5.350916 1.522824 2.379949 1.419902 0.000000 11 H 3.431243 2.184602 3.374120 3.993760 2.817815 12 H 2.635311 2.172119 2.698305 4.123349 2.766714 13 H 3.233074 5.166317 5.893320 7.308622 6.246132 14 H 0.970888 5.083577 5.025641 7.356873 6.110225 15 H 4.986926 1.101775 2.082440 2.500215 2.137109 16 H 4.211610 1.933372 0.971216 3.761039 3.217094 17 H 7.239765 3.183332 3.544395 0.967485 1.952270 18 H 5.423266 2.158005 3.318803 2.084150 1.103214 19 H 5.270208 2.136399 2.501163 2.095081 1.099107 11 12 13 14 15 11 H 0.000000 12 H 1.792883 0.000000 13 H 3.514616 4.326319 0.000000 14 H 4.355731 3.428805 3.791130 0.000000 15 H 2.471713 3.066979 5.124387 5.694674 0.000000 16 H 3.528866 2.923546 5.464622 4.585980 2.324576 17 H 4.712038 4.654545 8.123417 7.943995 3.443602 18 H 2.486945 2.887884 5.988576 6.280794 2.577598 19 H 3.340398 2.682966 6.702762 5.957053 3.028238 16 17 18 19 16 H 0.000000 17 H 4.457542 0.000000 18 H 4.044501 2.512130 0.000000 19 H 3.408619 2.203255 1.782371 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.028303 -0.050320 -0.085414 2 8 0 0.477145 -0.313381 -0.396864 3 8 0 2.938629 -0.997997 -0.754870 4 6 0 -0.571766 0.490955 0.198235 5 8 0 2.238218 1.511894 -0.451828 6 8 0 2.104116 -0.017922 1.530515 7 6 0 -1.891878 -0.122214 -0.261369 8 8 0 -1.962259 -1.485094 0.121738 9 8 0 -4.246287 0.266270 -0.378594 10 6 0 -3.079484 0.603106 0.357093 11 1 0 -0.464222 1.526893 -0.140000 12 1 0 -0.479157 0.443601 1.288526 13 1 0 2.898832 1.590745 -1.158980 14 1 0 2.698526 -0.720750 1.839274 15 1 0 -1.962585 -0.017731 -1.355897 16 1 0 -1.190576 -1.923876 -0.272261 17 1 0 -5.006977 0.326956 0.216129 18 1 0 -2.900782 1.691416 0.330108 19 1 0 -3.155331 0.296295 1.409780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8264402 0.4750589 0.4570309 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9750232671 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479089183 A.U. after 10 cycles Convg = 0.4249D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000485294 RMS 0.000096183 Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 6.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00055 0.00234 0.00414 0.00591 0.01292 Eigenvalues --- 0.02388 0.04619 0.05040 0.05259 0.05275 Eigenvalues --- 0.05484 0.05498 0.06008 0.06198 0.07167 Eigenvalues --- 0.11160 0.11569 0.13173 0.13634 0.13842 Eigenvalues --- 0.14296 0.15590 0.15741 0.15997 0.16289 Eigenvalues --- 0.16473 0.16698 0.19472 0.21635 0.21722 Eigenvalues --- 0.22013 0.22725 0.28130 0.28240 0.31027 Eigenvalues --- 0.34184 0.34315 0.34455 0.34579 0.34770 Eigenvalues --- 0.42221 0.42639 0.44650 0.51226 0.51287 Eigenvalues --- 0.57664 0.68882 0.77060 0.90617 0.99112 Eigenvalues --- 1.043781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.05011 -0.08030 0.36291 -0.47476 0.05720 DIIS coeff's: 0.05065 0.12967 -0.05546 -0.28341 0.22116 DIIS coeff's: 0.01293 0.01315 0.00372 -0.00757 Cosine: 0.531 > 0.000 Length: 1.132 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00687379 RMS(Int)= 0.00008426 Iteration 2 RMS(Cart)= 0.00008140 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03081 -0.00049 0.00059 -0.00053 0.00006 3.03088 R2 2.78692 0.00017 -0.00021 0.00002 -0.00019 2.78673 R3 3.05811 0.00023 -0.00133 0.00007 -0.00126 3.05685 R4 3.05763 0.00025 -0.00138 0.00012 -0.00126 3.05637 R5 2.73933 0.00027 -0.00092 0.00042 -0.00051 2.73882 R6 2.88448 -0.00004 0.00061 -0.00045 0.00016 2.88464 R7 2.06935 -0.00001 -0.00000 -0.00000 -0.00001 2.06934 R8 2.06971 -0.00002 0.00028 -0.00023 0.00004 2.06975 R9 1.83478 0.00023 -0.00086 0.00020 -0.00066 1.83412 R10 1.83471 0.00023 -0.00082 0.00021 -0.00061 1.83410 R11 2.67859 -0.00004 0.00027 -0.00023 0.00004 2.67863 R12 2.87772 -0.00000 -0.00023 0.00019 -0.00004 2.87768 R13 2.08205 0.00002 0.00001 -0.00002 -0.00002 2.08204 R14 1.83533 0.00002 -0.00023 0.00025 0.00002 1.83535 R15 2.68323 -0.00009 0.00016 -0.00009 0.00007 2.68330 R16 1.82828 0.00005 -0.00035 0.00043 0.00008 1.82837 R17 2.08477 0.00003 -0.00001 0.00004 0.00003 2.08480 R18 2.07701 0.00004 -0.00004 0.00010 0.00006 2.07707 A1 1.98607 0.00010 -0.00214 -0.00083 -0.00297 1.98310 A2 1.81298 -0.00013 0.00227 0.00002 0.00226 1.81524 A3 1.81578 -0.00013 0.00177 0.00045 0.00221 1.81799 A4 2.02359 0.00002 0.00119 0.00016 0.00138 2.02497 A5 2.02338 0.00003 0.00112 0.00035 0.00149 2.02487 A6 1.77289 0.00008 -0.00410 -0.00008 -0.00424 1.76865 A7 2.12833 0.00018 -0.00024 0.00018 -0.00007 2.12826 A8 1.85385 -0.00002 0.00007 0.00014 0.00021 1.85407 A9 1.90398 0.00001 0.00037 -0.00012 0.00026 1.90423 A10 1.90022 -0.00001 0.00012 -0.00026 -0.00013 1.90009 A11 1.95191 -0.00000 0.00038 -0.00031 0.00005 1.95196 A12 1.93425 0.00003 -0.00057 0.00054 -0.00005 1.93420 A13 1.91780 -0.00001 -0.00030 -0.00000 -0.00032 1.91748 A14 1.90876 0.00001 0.00077 -0.00012 0.00066 1.90942 A15 1.90900 0.00001 0.00091 -0.00002 0.00089 1.90989 A16 1.92602 0.00002 -0.00037 0.00024 -0.00012 1.92590 A17 1.93998 -0.00005 0.00043 -0.00053 -0.00011 1.93987 A18 1.89287 0.00001 -0.00003 0.00026 0.00023 1.89310 A19 1.88543 0.00002 -0.00029 0.00042 0.00013 1.88557 A20 1.93531 -0.00001 0.00012 -0.00021 -0.00009 1.93522 A21 1.88414 0.00001 0.00016 -0.00021 -0.00005 1.88409 A22 1.86011 -0.00001 0.00044 -0.00059 -0.00015 1.85996 A23 1.88886 -0.00005 -0.00003 -0.00019 -0.00022 1.88864 A24 1.89383 -0.00010 -0.00019 -0.00023 -0.00041 1.89342 A25 1.91092 -0.00002 0.00045 -0.00026 0.00019 1.91111 A26 1.88582 0.00003 0.00014 -0.00018 -0.00003 1.88578 A27 1.93313 0.00006 -0.00043 0.00070 0.00027 1.93340 A28 1.95338 0.00002 0.00005 -0.00014 -0.00009 1.95329 A29 1.88597 -0.00000 0.00001 0.00007 0.00007 1.88604 D1 3.11196 0.00000 -0.00111 -0.00011 -0.00122 3.11074 D2 -0.95517 -0.00001 0.00080 -0.00043 0.00029 -0.95488 D3 0.89409 -0.00000 -0.00255 -0.00035 -0.00282 0.89127 D4 -2.08493 -0.00003 0.02370 0.00165 0.02533 -2.05959 D5 0.10745 0.00001 0.02345 0.00070 0.02416 0.13161 D6 2.31686 0.00012 0.02251 0.00118 0.02369 2.34055 D7 2.09071 0.00002 -0.02413 -0.00179 -0.02591 2.06480 D8 -0.10370 -0.00003 -0.02347 -0.00129 -0.02478 -0.12848 D9 -2.31325 -0.00013 -0.02258 -0.00166 -0.02423 -2.33748 D10 -3.07579 -0.00004 -0.00155 -0.00299 -0.00454 -3.08033 D11 1.10074 -0.00003 -0.00221 -0.00263 -0.00486 1.09588 D12 -0.99209 -0.00002 -0.00215 -0.00240 -0.00454 -0.99663 D13 1.00349 -0.00001 -0.00062 -0.00116 -0.00178 1.00172 D14 3.09496 -0.00000 -0.00094 -0.00082 -0.00176 3.09320 D15 -1.11958 -0.00002 -0.00052 -0.00123 -0.00174 -1.12132 D16 3.07892 -0.00000 0.00009 -0.00139 -0.00131 3.07761 D17 -1.11280 0.00000 -0.00023 -0.00105 -0.00129 -1.11409 D18 0.95584 -0.00001 0.00019 -0.00146 -0.00127 0.95457 D19 -1.05782 0.00000 -0.00051 -0.00122 -0.00172 -1.05954 D20 1.03364 0.00001 -0.00083 -0.00088 -0.00171 1.03194 D21 3.10229 -0.00001 -0.00041 -0.00129 -0.00169 3.10060 D22 -1.00364 -0.00000 0.00039 0.00232 0.00271 -1.00093 D23 -3.12772 0.00003 0.00027 0.00256 0.00283 -3.12489 D24 1.09410 0.00001 0.00019 0.00268 0.00286 1.09696 D25 2.85154 -0.00001 -0.00130 0.00114 -0.00016 2.85138 D26 0.73978 -0.00001 -0.00093 0.00057 -0.00036 0.73942 D27 -1.31031 -0.00001 -0.00126 0.00073 -0.00053 -1.31084 D28 -1.31621 -0.00000 -0.00168 0.00139 -0.00029 -1.31650 D29 2.85521 -0.00000 -0.00131 0.00082 -0.00049 2.85473 D30 0.80512 -0.00001 -0.00164 0.00098 -0.00066 0.80446 D31 0.77765 0.00001 -0.00161 0.00126 -0.00035 0.77730 D32 -1.33411 0.00001 -0.00124 0.00069 -0.00054 -1.33466 D33 2.89898 0.00000 -0.00157 0.00086 -0.00071 2.89827 D34 2.64854 0.00014 -0.00117 0.01347 0.01230 2.66084 D35 -1.53664 0.00009 -0.00098 0.01343 0.01244 -1.52420 D36 0.56920 0.00015 -0.00126 0.01391 0.01266 0.58185 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.035438 0.001800 NO RMS Displacement 0.006884 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603871 0.000000 3 O 1.474674 2.577330 0.000000 4 C 2.670667 1.449323 3.928194 0.000000 5 O 1.617615 2.538677 2.623819 3.061849 0.000000 6 O 1.617361 2.541198 2.623523 3.033233 2.502211 7 C 3.924983 2.380629 4.931304 1.526487 4.446742 8 O 4.246793 2.754517 4.998977 2.417438 5.193325 9 O 6.289062 4.758749 7.301955 3.726073 6.603812 10 C 5.168286 3.749225 6.323334 2.515206 5.456770 11 H 2.948007 2.082918 4.279342 1.095048 2.721028 12 H 2.903012 2.080094 4.233935 1.095264 3.404002 13 H 2.145173 3.165149 2.623238 3.877315 0.970575 14 H 2.145264 3.169733 2.623139 3.844301 3.235261 15 H 4.188268 2.639271 5.032056 2.146971 4.560471 16 H 3.728809 2.319413 4.254251 2.535495 4.856839 17 H 7.053462 5.557201 8.113298 4.439005 7.372105 18 H 5.243549 3.994959 6.517788 2.623468 5.202832 19 H 5.406656 4.101813 6.592563 2.860353 5.837156 6 7 8 9 10 6 O 0.000000 7 C 4.384932 0.000000 8 O 4.555731 1.417470 0.000000 9 O 6.640870 2.388781 2.921293 0.000000 10 C 5.353784 1.522803 2.380062 1.419939 0.000000 11 H 3.426854 2.184706 3.374107 3.993907 2.818393 12 H 2.638805 2.172175 2.698991 4.122620 2.765858 13 H 3.236023 5.153178 5.882269 7.293062 6.234627 14 H 0.970563 5.073780 5.016377 7.345980 6.098916 15 H 4.990031 1.101766 2.082389 2.499557 2.137046 16 H 4.219420 1.933294 0.971225 3.761705 3.217099 17 H 7.246128 3.185410 3.550893 0.967529 1.952187 18 H 5.422636 2.158139 3.318937 2.084385 1.103229 19 H 5.274916 2.136379 2.501017 2.095077 1.099137 11 12 13 14 15 11 H 0.000000 12 H 1.792699 0.000000 13 H 3.503941 4.325837 0.000000 14 H 4.346126 3.418250 3.807583 0.000000 15 H 2.471584 3.067129 5.105993 5.686395 0.000000 16 H 3.527509 2.922691 5.451986 4.576141 2.325453 17 H 4.710718 4.655428 8.108723 7.935905 3.443942 18 H 2.487769 2.886375 5.977677 6.269240 2.577917 19 H 3.341524 2.682460 6.695796 5.945235 3.028135 16 17 18 19 16 H 0.000000 17 H 4.464335 0.000000 18 H 4.044337 2.507550 0.000000 19 H 3.407906 2.205972 1.782454 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028461 0.050679 -0.084971 2 8 0 -0.477127 0.317638 -0.392373 3 8 0 -2.935261 1.005497 -0.748825 4 6 0 0.571544 -0.490074 0.197903 5 8 0 -2.239678 -1.508134 -0.462023 6 8 0 -2.109114 0.000971 1.529613 7 6 0 1.891917 0.123676 -0.260450 8 8 0 1.963025 1.485450 0.126510 9 8 0 4.245704 -0.265797 -0.379910 10 6 0 3.079206 -0.604128 0.355646 11 1 0 0.462683 -1.524576 -0.144274 12 1 0 0.480142 -0.447262 1.288507 13 1 0 -2.882475 -1.580584 -1.185611 14 1 0 -2.685893 0.714491 1.846167 15 1 0 1.962416 0.022355 -1.355280 16 1 0 1.190028 1.925056 -0.264005 17 1 0 5.007970 -0.339364 0.211404 18 1 0 2.899821 -1.692274 0.326082 19 1 0 3.155836 -0.299873 1.409049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8251140 0.4750941 0.4570214 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0258052277 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479095126 A.U. after 15 cycles Convg = 0.5993D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000552035 RMS 0.000147816 Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 6.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00232 0.00387 0.00457 0.01293 Eigenvalues --- 0.02382 0.04622 0.05040 0.05259 0.05267 Eigenvalues --- 0.05485 0.05491 0.06014 0.06199 0.07165 Eigenvalues --- 0.11164 0.11499 0.12533 0.13632 0.13783 Eigenvalues --- 0.14284 0.15371 0.15993 0.16054 0.16426 Eigenvalues --- 0.16492 0.16648 0.19526 0.21560 0.21636 Eigenvalues --- 0.21916 0.22863 0.26906 0.28252 0.28844 Eigenvalues --- 0.34178 0.34303 0.34454 0.34580 0.34619 Eigenvalues --- 0.42464 0.42848 0.48749 0.51168 0.51324 Eigenvalues --- 0.57178 0.69413 0.77060 0.94053 0.99117 Eigenvalues --- 1.081191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 6.41641 -8.46002 1.98691 1.55510 -0.32039 DIIS coeff's: -0.35805 0.15105 0.12497 -0.10561 -0.14637 DIIS coeff's: 0.12653 0.01079 0.01019 0.02700 -0.01852 Cosine: 0.786 > 0.000 Length: 2.320 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01726362 RMS(Int)= 0.00035904 Iteration 2 RMS(Cart)= 0.00034996 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03088 -0.00018 0.00052 -0.00047 0.00005 3.03093 R2 2.78673 0.00026 -0.00023 -0.00008 -0.00030 2.78643 R3 3.05685 0.00052 -0.00134 0.00012 -0.00123 3.05562 R4 3.05637 0.00055 -0.00137 0.00018 -0.00119 3.05518 R5 2.73882 0.00037 -0.00024 0.00001 -0.00023 2.73860 R6 2.88464 -0.00007 0.00080 -0.00074 0.00006 2.88470 R7 2.06934 0.00000 -0.00015 0.00013 -0.00003 2.06931 R8 2.06975 -0.00002 0.00023 -0.00025 -0.00002 2.06973 R9 1.83412 0.00055 -0.00053 0.00023 -0.00029 1.83383 R10 1.83410 0.00052 -0.00047 0.00020 -0.00027 1.83382 R11 2.67863 -0.00006 -0.00002 -0.00017 -0.00019 2.67844 R12 2.87768 -0.00002 -0.00003 -0.00021 -0.00024 2.87744 R13 2.08204 0.00003 0.00009 -0.00005 0.00004 2.08208 R14 1.83535 0.00002 -0.00017 0.00026 0.00009 1.83544 R15 2.68330 -0.00014 -0.00027 -0.00021 -0.00048 2.68281 R16 1.82837 0.00006 -0.00002 0.00042 0.00040 1.82877 R17 2.08480 0.00004 0.00023 0.00006 0.00029 2.08509 R18 2.07707 0.00005 0.00028 0.00013 0.00041 2.07747 A1 1.98310 0.00019 -0.00528 -0.00073 -0.00600 1.97710 A2 1.81524 -0.00024 0.00363 0.00014 0.00373 1.81897 A3 1.81799 -0.00022 0.00304 0.00072 0.00373 1.82172 A4 2.02497 0.00001 0.00363 -0.00008 0.00361 2.02857 A5 2.02487 0.00002 0.00377 0.00007 0.00390 2.02878 A6 1.76865 0.00020 -0.00894 0.00004 -0.00899 1.75966 A7 2.12826 0.00019 0.00083 -0.00040 0.00043 2.12869 A8 1.85407 -0.00004 0.00028 -0.00031 -0.00003 1.85404 A9 1.90423 0.00003 0.00088 -0.00036 0.00053 1.90476 A10 1.90009 -0.00000 -0.00022 -0.00040 -0.00062 1.89947 A11 1.95196 -0.00001 0.00013 0.00006 0.00017 1.95213 A12 1.93420 0.00004 0.00004 0.00054 0.00056 1.93476 A13 1.91748 -0.00001 -0.00099 0.00041 -0.00060 1.91688 A14 1.90942 -0.00001 0.00245 -0.00031 0.00214 1.91156 A15 1.90989 -0.00002 0.00287 -0.00032 0.00255 1.91244 A16 1.92590 0.00003 -0.00015 0.00014 -0.00001 1.92589 A17 1.93987 -0.00006 -0.00011 -0.00077 -0.00088 1.93899 A18 1.89310 0.00001 0.00022 0.00015 0.00037 1.89346 A19 1.88557 0.00002 0.00000 0.00061 0.00061 1.88618 A20 1.93522 -0.00001 0.00018 -0.00009 0.00009 1.93532 A21 1.88409 0.00002 -0.00014 -0.00005 -0.00020 1.88389 A22 1.85996 -0.00002 -0.00011 -0.00022 -0.00032 1.85964 A23 1.88864 -0.00005 -0.00070 -0.00028 -0.00097 1.88767 A24 1.89342 -0.00010 -0.00135 -0.00047 -0.00182 1.89160 A25 1.91111 -0.00005 -0.00003 -0.00029 -0.00032 1.91079 A26 1.88578 0.00004 0.00031 -0.00023 0.00008 1.88586 A27 1.93340 0.00008 0.00098 0.00074 0.00171 1.93511 A28 1.95329 0.00003 0.00005 -0.00001 0.00004 1.95332 A29 1.88604 0.00000 0.00005 0.00023 0.00027 1.88631 D1 3.11074 0.00001 -0.00249 0.00004 -0.00244 3.10830 D2 -0.95488 -0.00003 0.00156 -0.00043 0.00100 -0.95387 D3 0.89127 0.00003 -0.00627 -0.00010 -0.00625 0.88501 D4 -2.05959 -0.00007 0.04303 0.00195 0.04498 -2.01461 D5 0.13161 -0.00000 0.04142 0.00106 0.04251 0.17412 D6 2.34055 0.00017 0.04175 0.00113 0.04286 2.38340 D7 2.06480 0.00007 -0.04458 -0.00197 -0.04655 2.01825 D8 -0.12848 -0.00001 -0.04265 -0.00163 -0.04430 -0.17278 D9 -2.33748 -0.00018 -0.04288 -0.00159 -0.04445 -2.38193 D10 -3.08033 -0.00003 -0.01031 -0.00215 -0.01246 -3.09279 D11 1.09588 -0.00001 -0.01107 -0.00185 -0.01293 1.08295 D12 -0.99663 -0.00001 -0.01026 -0.00189 -0.01214 -1.00877 D13 1.00172 -0.00001 -0.00437 -0.00106 -0.00543 0.99629 D14 3.09320 -0.00000 -0.00453 -0.00071 -0.00524 3.08796 D15 -1.12132 -0.00002 -0.00464 -0.00113 -0.00577 -1.12709 D16 3.07761 -0.00000 -0.00304 -0.00166 -0.00471 3.07290 D17 -1.11409 0.00001 -0.00321 -0.00130 -0.00452 -1.11861 D18 0.95457 -0.00001 -0.00331 -0.00173 -0.00505 0.94952 D19 -1.05954 -0.00000 -0.00429 -0.00069 -0.00497 -1.06451 D20 1.03194 0.00000 -0.00445 -0.00034 -0.00478 1.02716 D21 3.10060 -0.00001 -0.00456 -0.00076 -0.00531 3.09529 D22 -1.00093 -0.00002 0.00487 0.00068 0.00555 -0.99538 D23 -3.12489 0.00003 0.00510 0.00115 0.00625 -3.11864 D24 1.09696 -0.00000 0.00516 0.00090 0.00606 1.10302 D25 2.85138 -0.00001 -0.00180 0.00037 -0.00143 2.84995 D26 0.73942 -0.00002 -0.00215 -0.00007 -0.00221 0.73721 D27 -1.31084 -0.00001 -0.00236 -0.00005 -0.00241 -1.31325 D28 -1.31650 -0.00000 -0.00205 0.00046 -0.00159 -1.31809 D29 2.85473 -0.00001 -0.00240 0.00002 -0.00237 2.85235 D30 0.80446 -0.00000 -0.00261 0.00004 -0.00257 0.80189 D31 0.77730 0.00001 -0.00191 0.00066 -0.00125 0.77606 D32 -1.33466 0.00001 -0.00225 0.00023 -0.00203 -1.33668 D33 2.89827 0.00001 -0.00246 0.00024 -0.00222 2.89605 D34 2.66084 0.00016 0.03870 0.01632 0.05502 2.71585 D35 -1.52420 0.00008 0.03841 0.01611 0.05451 -1.46969 D36 0.58185 0.00015 0.03914 0.01691 0.05607 0.63792 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.075711 0.001800 NO RMS Displacement 0.017313 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603898 0.000000 3 O 1.474513 2.572167 0.000000 4 C 2.670904 1.449203 3.924304 0.000000 5 O 1.616967 2.541884 2.626067 3.066285 0.000000 6 O 1.616731 2.544410 2.626027 3.035213 2.491984 7 C 3.925426 2.380537 4.925580 1.526518 4.446949 8 O 4.249087 2.751326 4.990886 2.417373 5.195044 9 O 6.287083 4.757120 7.294268 3.724015 6.600717 10 C 5.168007 3.748397 6.317636 2.514369 5.458660 11 H 2.943319 2.083184 4.274747 1.095034 2.720500 12 H 2.907753 2.079535 4.232980 1.095254 3.415896 13 H 2.145956 3.150946 2.631832 3.862962 0.970419 14 H 2.146350 3.155196 2.632572 3.825815 3.241327 15 H 4.187656 2.642384 5.027545 2.147286 4.555192 16 H 3.727923 2.313095 4.242831 2.532717 4.853971 17 H 7.059383 5.564455 8.117051 4.440716 7.367322 18 H 5.240588 3.994134 6.512239 2.621219 5.203231 19 H 5.408778 4.099927 6.587061 2.860787 5.844771 6 7 8 9 10 6 O 0.000000 7 C 4.394573 0.000000 8 O 4.577005 1.417370 0.000000 9 O 6.647794 2.386912 2.920789 0.000000 10 C 5.359482 1.522676 2.380408 1.419684 0.000000 11 H 3.415585 2.184843 3.373970 3.992782 2.819622 12 H 2.646972 2.172596 2.701603 4.119945 2.763176 13 H 3.241377 5.127229 5.860318 7.260223 6.212091 14 H 0.970418 5.058289 5.005464 7.327111 6.078518 15 H 4.996570 1.101788 2.082387 2.496564 2.136806 16 H 4.238599 1.933020 0.971272 3.762567 3.217154 17 H 7.263914 3.193732 3.579129 0.967742 1.951465 18 H 5.418112 2.157907 3.318850 2.085482 1.103381 19 H 5.285906 2.136486 2.500647 2.095045 1.099352 11 12 13 14 15 11 H 0.000000 12 H 1.792301 0.000000 13 H 3.483410 4.327652 0.000000 14 H 4.325258 3.398940 3.838169 0.000000 15 H 2.470322 3.067552 5.068177 5.673854 0.000000 16 H 3.524223 2.922362 5.426344 4.565165 2.327448 17 H 4.702331 4.659904 8.075024 7.930390 3.444419 18 H 2.488305 2.880092 5.955361 6.244181 2.578333 19 H 3.345227 2.681485 6.683938 5.924862 3.027993 16 17 18 19 16 H 0.000000 17 H 4.492174 0.000000 18 H 4.043382 2.487503 0.000000 19 H 3.406406 2.218688 1.782927 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028874 0.051778 -0.084232 2 8 0 -0.476950 0.328632 -0.379823 3 8 0 -2.928119 1.023560 -0.733223 4 6 0 0.571675 -0.487821 0.198086 5 8 0 -2.240029 -1.499081 -0.490227 6 8 0 -2.120236 -0.041179 1.527236 7 6 0 1.891978 0.128118 -0.257631 8 8 0 1.964221 1.487247 0.137956 9 8 0 4.243158 -0.263621 -0.383498 10 6 0 3.078520 -0.605224 0.352999 11 1 0 0.459607 -1.518460 -0.154510 12 1 0 0.483057 -0.456771 1.289307 13 1 0 -2.848950 -1.557098 -1.243593 14 1 0 -2.665431 0.687312 1.864539 15 1 0 1.961869 0.033637 -1.353133 16 1 0 1.188231 1.928436 -0.244876 17 1 0 5.011300 -0.389613 0.191487 18 1 0 2.896349 -1.692909 0.318270 19 1 0 3.157678 -0.306106 1.407910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8201111 0.4752862 0.4570846 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0836392682 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479113534 A.U. after 11 cycles Convg = 0.4058D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000726252 RMS 0.000205842 Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.37D+00 RLast= 1.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00202 0.00244 0.00426 0.01290 Eigenvalues --- 0.02431 0.04625 0.05042 0.05268 0.05274 Eigenvalues --- 0.05480 0.05485 0.06020 0.06205 0.07160 Eigenvalues --- 0.11143 0.11478 0.12912 0.13627 0.13768 Eigenvalues --- 0.14261 0.15525 0.15992 0.16073 0.16430 Eigenvalues --- 0.16491 0.16721 0.19530 0.21542 0.21600 Eigenvalues --- 0.22013 0.23186 0.28093 0.28252 0.29112 Eigenvalues --- 0.34174 0.34298 0.34453 0.34579 0.34603 Eigenvalues --- 0.42461 0.42885 0.48850 0.51169 0.51350 Eigenvalues --- 0.62992 0.72263 0.77060 0.95806 0.99118 Eigenvalues --- 1.168151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.06811 -1.06811 Cosine: 0.949 > 0.500 Length: 1.585 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02371414 RMS(Int)= 0.00071957 Iteration 2 RMS(Cart)= 0.00069257 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03093 0.00036 0.00006 -0.00048 -0.00042 3.03051 R2 2.78643 0.00035 -0.00033 0.00006 -0.00026 2.78616 R3 3.05562 0.00070 -0.00131 0.00027 -0.00104 3.05459 R4 3.05518 0.00073 -0.00127 0.00030 -0.00097 3.05421 R5 2.73860 0.00036 -0.00024 0.00040 0.00016 2.73876 R6 2.88470 -0.00003 0.00006 0.00011 0.00017 2.88487 R7 2.06931 0.00002 -0.00003 -0.00004 -0.00007 2.06924 R8 2.06973 -0.00001 -0.00002 -0.00002 -0.00004 2.06969 R9 1.83383 0.00067 -0.00032 -0.00009 -0.00040 1.83342 R10 1.83382 0.00063 -0.00029 -0.00008 -0.00037 1.83345 R11 2.67844 -0.00006 -0.00020 -0.00009 -0.00030 2.67815 R12 2.87744 -0.00000 -0.00026 0.00016 -0.00010 2.87734 R13 2.08208 0.00002 0.00004 -0.00001 0.00004 2.08211 R14 1.83544 0.00001 0.00009 0.00003 0.00013 1.83557 R15 2.68281 -0.00014 -0.00052 -0.00022 -0.00074 2.68208 R16 1.82877 0.00007 0.00043 0.00024 0.00067 1.82944 R17 2.08509 0.00004 0.00031 0.00015 0.00045 2.08554 R18 2.07747 0.00005 0.00043 0.00020 0.00063 2.07811 A1 1.97710 0.00046 -0.00641 0.00045 -0.00596 1.97114 A2 1.81897 -0.00040 0.00399 0.00007 0.00408 1.82305 A3 1.82172 -0.00040 0.00399 -0.00003 0.00397 1.82569 A4 2.02857 -0.00014 0.00385 -0.00026 0.00361 2.03218 A5 2.02878 -0.00014 0.00417 -0.00024 0.00394 2.03272 A6 1.75966 0.00058 -0.00960 -0.00001 -0.00960 1.75005 A7 2.12869 0.00013 0.00046 0.00041 0.00087 2.12956 A8 1.85404 -0.00000 -0.00003 0.00019 0.00016 1.85420 A9 1.90476 0.00003 0.00056 -0.00010 0.00046 1.90523 A10 1.89947 0.00002 -0.00066 -0.00011 -0.00078 1.89869 A11 1.95213 -0.00005 0.00018 -0.00008 0.00010 1.95222 A12 1.93476 0.00000 0.00059 0.00010 0.00069 1.93545 A13 1.91688 0.00000 -0.00064 0.00001 -0.00064 1.91624 A14 1.91156 -0.00014 0.00229 -0.00031 0.00198 1.91354 A15 1.91244 -0.00017 0.00272 -0.00028 0.00245 1.91489 A16 1.92589 0.00002 -0.00002 -0.00003 -0.00005 1.92584 A17 1.93899 -0.00004 -0.00094 -0.00037 -0.00131 1.93768 A18 1.89346 -0.00001 0.00039 0.00007 0.00046 1.89392 A19 1.88618 0.00001 0.00065 0.00045 0.00111 1.88729 A20 1.93532 -0.00000 0.00010 -0.00006 0.00004 1.93536 A21 1.88389 0.00001 -0.00021 -0.00007 -0.00028 1.88361 A22 1.85964 -0.00002 -0.00034 -0.00007 -0.00042 1.85922 A23 1.88767 -0.00004 -0.00104 -0.00053 -0.00157 1.88609 A24 1.89160 -0.00006 -0.00194 -0.00068 -0.00262 1.88898 A25 1.91079 -0.00007 -0.00034 -0.00010 -0.00044 1.91036 A26 1.88586 0.00004 0.00009 0.00007 0.00016 1.88602 A27 1.93511 0.00008 0.00183 0.00075 0.00257 1.93768 A28 1.95332 0.00001 0.00004 -0.00012 -0.00009 1.95323 A29 1.88631 0.00000 0.00029 0.00007 0.00036 1.88667 D1 3.10830 0.00001 -0.00261 -0.00050 -0.00311 3.10520 D2 -0.95387 -0.00017 0.00107 -0.00048 0.00059 -0.95329 D3 0.88501 0.00019 -0.00668 -0.00047 -0.00714 0.87788 D4 -2.01461 -0.00014 0.04804 0.00727 0.05529 -1.95932 D5 0.17412 0.00004 0.04541 0.00774 0.05316 0.22728 D6 2.38340 0.00021 0.04578 0.00728 0.05307 2.43647 D7 2.01825 0.00013 -0.04973 -0.00804 -0.05774 1.96051 D8 -0.17278 -0.00005 -0.04732 -0.00844 -0.05577 -0.22855 D9 -2.38193 -0.00022 -0.04748 -0.00797 -0.05545 -2.43738 D10 -3.09279 -0.00000 -0.01330 -0.00331 -0.01662 -3.10940 D11 1.08295 0.00004 -0.01381 -0.00327 -0.01708 1.06588 D12 -1.00877 0.00001 -0.01297 -0.00315 -0.01612 -1.02489 D13 0.99629 0.00001 -0.00580 -0.00023 -0.00603 0.99026 D14 3.08796 0.00001 -0.00560 0.00007 -0.00553 3.08243 D15 -1.12709 0.00000 -0.00616 -0.00019 -0.00635 -1.13345 D16 3.07290 0.00001 -0.00503 -0.00028 -0.00532 3.06759 D17 -1.11861 0.00002 -0.00483 0.00002 -0.00481 -1.12342 D18 0.94952 0.00001 -0.00540 -0.00024 -0.00564 0.94388 D19 -1.06451 -0.00002 -0.00531 -0.00026 -0.00557 -1.07007 D20 1.02716 -0.00001 -0.00510 0.00004 -0.00506 1.02210 D21 3.09529 -0.00002 -0.00567 -0.00021 -0.00589 3.08941 D22 -0.99538 -0.00003 0.00593 0.00187 0.00780 -0.98758 D23 -3.11864 -0.00001 0.00667 0.00206 0.00873 -3.10991 D24 1.10302 -0.00003 0.00647 0.00190 0.00837 1.11140 D25 2.84995 -0.00000 -0.00153 0.00071 -0.00082 2.84912 D26 0.73721 -0.00002 -0.00236 0.00027 -0.00209 0.73512 D27 -1.31325 -0.00000 -0.00257 0.00020 -0.00237 -1.31562 D28 -1.31809 0.00000 -0.00170 0.00073 -0.00097 -1.31906 D29 2.85235 -0.00001 -0.00254 0.00030 -0.00224 2.85011 D30 0.80189 0.00000 -0.00274 0.00023 -0.00252 0.79938 D31 0.77606 0.00001 -0.00133 0.00087 -0.00046 0.77560 D32 -1.33668 -0.00000 -0.00216 0.00044 -0.00172 -1.33841 D33 2.89605 0.00001 -0.00237 0.00037 -0.00200 2.89404 D34 2.71585 0.00016 0.05876 0.02718 0.08594 2.80179 D35 -1.46969 0.00008 0.05822 0.02708 0.08530 -1.38439 D36 0.63792 0.00015 0.05989 0.02760 0.08749 0.72541 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.118482 0.001800 NO RMS Displacement 0.023793 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603674 0.000000 3 O 1.474375 2.566818 0.000000 4 C 2.671416 1.449287 3.920601 0.000000 5 O 1.616419 2.545300 2.628412 3.071765 0.000000 6 O 1.616218 2.547744 2.628673 3.037512 2.481246 7 C 3.926091 2.380821 4.920007 1.526609 4.446387 8 O 4.252626 2.748104 4.983195 2.417285 5.196969 9 O 6.284418 4.755190 7.285939 3.721315 6.595541 10 C 5.167867 3.747725 6.312001 2.513270 5.460129 11 H 2.937288 2.083561 4.269663 1.094996 2.719303 12 H 2.914463 2.079030 4.232920 1.095234 3.431966 13 H 2.146675 3.132107 2.642213 3.843911 0.970205 14 H 2.147432 3.135602 2.644063 3.801051 3.249433 15 H 4.186242 2.646239 5.022924 2.147724 4.546722 16 H 3.726966 2.305573 4.230799 2.528840 4.849857 17 H 7.066002 5.573841 8.123531 4.441659 7.355927 18 H 5.236865 3.993206 6.506189 2.618517 5.202618 19 H 5.412023 4.098094 6.582032 2.861005 5.853841 6 7 8 9 10 6 O 0.000000 7 C 4.406370 0.000000 8 O 4.603524 1.417214 0.000000 9 O 6.656109 2.384305 2.919562 0.000000 10 C 5.366867 1.522623 2.381193 1.419294 0.000000 11 H 3.401012 2.184965 3.373724 3.991211 2.820562 12 H 2.657804 2.173160 2.704582 4.116552 2.760114 13 H 3.248571 5.092729 5.831127 7.216478 6.181554 14 H 0.970222 5.037952 4.991883 7.302409 6.052237 15 H 5.003767 1.101807 2.082294 2.492887 2.136566 16 H 4.261398 1.932646 0.971340 3.763376 3.217477 17 H 7.286356 3.204709 3.620717 0.968099 1.950326 18 H 5.412957 2.157720 3.319115 2.087132 1.103622 19 H 5.300301 2.136804 2.501012 2.094903 1.099687 11 12 13 14 15 11 H 0.000000 12 H 1.791853 0.000000 13 H 3.456786 4.329408 0.000000 14 H 4.296904 3.373360 3.874948 0.000000 15 H 2.468934 3.068108 5.018152 5.656650 0.000000 16 H 3.519910 2.920904 5.392647 4.550758 2.330140 17 H 4.686702 4.666433 8.025107 7.924873 3.442702 18 H 2.488307 2.873204 5.925040 6.211829 2.578581 19 H 3.348748 2.680123 6.666870 5.899072 3.028022 16 17 18 19 16 H 0.000000 17 H 4.532482 0.000000 18 H 4.042327 2.455963 0.000000 19 H 3.405026 2.240360 1.783624 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029444 0.052692 -0.083586 2 8 0 -0.477067 0.341410 -0.363832 3 8 0 -2.921151 1.042602 -0.715028 4 6 0 0.572042 -0.483896 0.200678 5 8 0 -2.239001 -1.488516 -0.523558 6 8 0 -2.133964 -0.089489 1.522969 7 6 0 1.892119 0.133656 -0.253814 8 8 0 1.966036 1.490292 0.149387 9 8 0 4.239801 -0.260611 -0.387430 10 6 0 3.077857 -0.605732 0.350927 11 1 0 0.456071 -1.510549 -0.162022 12 1 0 0.487139 -0.464459 1.292443 13 1 0 -2.804053 -1.528807 -1.311207 14 1 0 -2.639224 0.655340 1.885283 15 1 0 1.960660 0.045315 -1.349933 16 1 0 1.185758 1.932343 -0.223786 17 1 0 5.013450 -0.464903 0.157498 18 1 0 2.892106 -1.692893 0.311430 19 1 0 3.160424 -0.311431 1.407279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8136504 0.4755002 0.4571249 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.1298658600 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479130589 A.U. after 11 cycles Convg = 0.5000D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001152601 RMS 0.000273365 Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 2.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00175 0.00239 0.00425 0.01303 Eigenvalues --- 0.02419 0.04631 0.05044 0.05265 0.05291 Eigenvalues --- 0.05471 0.05485 0.06027 0.06201 0.07152 Eigenvalues --- 0.11120 0.11449 0.12784 0.13619 0.13751 Eigenvalues --- 0.14230 0.15481 0.15993 0.16096 0.16433 Eigenvalues --- 0.16480 0.16667 0.19521 0.21523 0.21579 Eigenvalues --- 0.22093 0.23417 0.27134 0.28257 0.28581 Eigenvalues --- 0.34178 0.34293 0.34454 0.34577 0.34593 Eigenvalues --- 0.42453 0.42860 0.47103 0.51169 0.51327 Eigenvalues --- 0.63770 0.74821 0.77061 0.84735 0.99108 Eigenvalues --- 1.033341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15847 -0.15847 Cosine: 0.990 > 0.970 Length: 1.045 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00586991 RMS(Int)= 0.00007345 Iteration 2 RMS(Cart)= 0.00007030 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03051 0.00115 -0.00007 0.00021 0.00015 3.03065 R2 2.78616 0.00038 -0.00004 0.00018 0.00014 2.78630 R3 3.05459 0.00078 -0.00016 0.00099 0.00083 3.05542 R4 3.05421 0.00079 -0.00015 0.00102 0.00086 3.05507 R5 2.73876 0.00022 0.00003 0.00056 0.00059 2.73935 R6 2.88487 -0.00002 0.00003 -0.00007 -0.00004 2.88483 R7 2.06924 0.00004 -0.00001 -0.00001 -0.00002 2.06922 R8 2.06969 0.00001 -0.00001 -0.00005 -0.00005 2.06964 R9 1.83342 0.00086 -0.00006 0.00063 0.00057 1.83399 R10 1.83345 0.00079 -0.00006 0.00059 0.00053 1.83399 R11 2.67815 -0.00006 -0.00005 -0.00017 -0.00022 2.67793 R12 2.87734 -0.00002 -0.00002 0.00002 0.00001 2.87735 R13 2.08211 0.00000 0.00001 0.00001 0.00002 2.08213 R14 1.83557 -0.00001 0.00002 -0.00000 0.00002 1.83558 R15 2.68208 -0.00011 -0.00012 -0.00031 -0.00042 2.68165 R16 1.82944 0.00007 0.00011 0.00016 0.00026 1.82970 R17 2.08554 -0.00001 0.00007 0.00001 0.00008 2.08562 R18 2.07811 0.00006 0.00010 0.00019 0.00029 2.07840 A1 1.97114 0.00060 -0.00094 0.00161 0.00067 1.97181 A2 1.82305 -0.00049 0.00065 -0.00115 -0.00050 1.82255 A3 1.82569 -0.00048 0.00063 -0.00112 -0.00049 1.82520 A4 2.03218 -0.00022 0.00057 -0.00051 0.00006 2.03224 A5 2.03272 -0.00023 0.00062 -0.00054 0.00008 2.03280 A6 1.75005 0.00076 -0.00152 0.00153 0.00001 1.75006 A7 2.12956 -0.00000 0.00014 0.00007 0.00021 2.12976 A8 1.85420 -0.00001 0.00003 -0.00016 -0.00014 1.85406 A9 1.90523 0.00004 0.00007 -0.00004 0.00003 1.90525 A10 1.89869 0.00005 -0.00012 -0.00001 -0.00013 1.89857 A11 1.95222 -0.00006 0.00002 -0.00008 -0.00006 1.95216 A12 1.93545 -0.00003 0.00011 0.00017 0.00028 1.93573 A13 1.91624 0.00001 -0.00010 0.00011 0.00001 1.91625 A14 1.91354 -0.00023 0.00031 -0.00084 -0.00052 1.91302 A15 1.91489 -0.00029 0.00039 -0.00101 -0.00062 1.91427 A16 1.92584 0.00002 -0.00001 0.00008 0.00007 1.92591 A17 1.93768 0.00002 -0.00021 -0.00018 -0.00038 1.93730 A18 1.89392 -0.00003 0.00007 -0.00004 0.00003 1.89396 A19 1.88729 -0.00004 0.00018 -0.00001 0.00017 1.88745 A20 1.93536 0.00001 0.00001 0.00015 0.00016 1.93552 A21 1.88361 0.00001 -0.00004 -0.00001 -0.00005 1.88356 A22 1.85922 -0.00002 -0.00007 -0.00008 -0.00014 1.85908 A23 1.88609 -0.00000 -0.00025 -0.00021 -0.00046 1.88564 A24 1.88898 0.00007 -0.00042 -0.00009 -0.00050 1.88848 A25 1.91036 -0.00011 -0.00007 -0.00047 -0.00054 1.90981 A26 1.88602 0.00002 0.00003 0.00019 0.00022 1.88624 A27 1.93768 0.00003 0.00041 0.00027 0.00068 1.93836 A28 1.95323 -0.00002 -0.00001 0.00007 0.00006 1.95329 A29 1.88667 0.00002 0.00006 0.00001 0.00007 1.88673 D1 3.10520 0.00002 -0.00049 0.00016 -0.00033 3.10486 D2 -0.95329 -0.00023 0.00009 -0.00028 -0.00019 -0.95347 D3 0.87788 0.00027 -0.00113 0.00062 -0.00051 0.87736 D4 -1.95932 -0.00019 0.00876 -0.00327 0.00549 -1.95383 D5 0.22728 0.00005 0.00842 -0.00242 0.00600 0.23328 D6 2.43647 0.00021 0.00841 -0.00226 0.00615 2.44262 D7 1.96051 0.00019 -0.00915 0.00290 -0.00624 1.95427 D8 -0.22855 -0.00006 -0.00884 0.00206 -0.00678 -0.23533 D9 -2.43738 -0.00022 -0.00879 0.00188 -0.00691 -2.44429 D10 -3.10940 0.00004 -0.00263 -0.00041 -0.00304 -3.11245 D11 1.06588 0.00009 -0.00271 -0.00020 -0.00291 1.06297 D12 -1.02489 0.00002 -0.00255 -0.00030 -0.00286 -1.02774 D13 0.99026 0.00002 -0.00096 -0.00015 -0.00111 0.98915 D14 3.08243 -0.00000 -0.00088 -0.00023 -0.00110 3.08133 D15 -1.13345 0.00001 -0.00101 -0.00036 -0.00137 -1.13482 D16 3.06759 0.00003 -0.00084 -0.00035 -0.00119 3.06639 D17 -1.12342 0.00001 -0.00076 -0.00043 -0.00119 -1.12461 D18 0.94388 0.00002 -0.00089 -0.00056 -0.00145 0.94243 D19 -1.07007 -0.00001 -0.00088 -0.00014 -0.00103 -1.07110 D20 1.02210 -0.00004 -0.00080 -0.00022 -0.00102 1.02108 D21 3.08941 -0.00002 -0.00093 -0.00035 -0.00129 3.08812 D22 -0.98758 -0.00005 0.00124 -0.00111 0.00013 -0.98746 D23 -3.10991 -0.00006 0.00138 -0.00093 0.00045 -3.10946 D24 1.11140 -0.00007 0.00133 -0.00101 0.00032 1.11171 D25 2.84912 -0.00001 -0.00013 0.00049 0.00036 2.84949 D26 0.73512 -0.00002 -0.00033 0.00050 0.00016 0.73528 D27 -1.31562 0.00001 -0.00038 0.00064 0.00026 -1.31536 D28 -1.31906 -0.00000 -0.00015 0.00047 0.00032 -1.31874 D29 2.85011 -0.00001 -0.00035 0.00048 0.00012 2.85024 D30 0.79938 0.00002 -0.00040 0.00062 0.00022 0.79960 D31 0.77560 0.00000 -0.00007 0.00065 0.00057 0.77618 D32 -1.33841 -0.00001 -0.00027 0.00065 0.00038 -1.33803 D33 2.89404 0.00003 -0.00032 0.00079 0.00048 2.89452 D34 2.80179 0.00014 0.01362 0.01599 0.02960 2.83140 D35 -1.38439 0.00006 0.01352 0.01551 0.02903 -1.35537 D36 0.72541 0.00008 0.01386 0.01576 0.02963 0.75504 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.037529 0.001800 NO RMS Displacement 0.005873 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603752 0.000000 3 O 1.474449 2.567509 0.000000 4 C 2.671908 1.449599 3.921534 0.000000 5 O 1.616858 2.545218 2.628901 3.071892 0.000000 6 O 1.616674 2.547686 2.629198 3.037297 2.481940 7 C 3.926383 2.380926 4.920899 1.526587 4.445067 8 O 4.253335 2.747471 4.983925 2.417232 5.196346 9 O 6.284050 4.754813 7.286297 3.720636 6.593305 10 C 5.168053 3.747673 6.312697 2.512922 5.459206 11 H 2.936637 2.083845 4.269928 1.094985 2.717962 12 H 2.916065 2.079187 4.234210 1.095206 3.434468 13 H 2.146923 3.129666 2.642949 3.841695 0.970507 14 H 2.147620 3.132811 2.644838 3.797939 3.252086 15 H 4.186089 2.646972 5.024091 2.147736 4.543565 16 H 3.727396 2.304572 4.231341 2.528629 4.848694 17 H 7.067791 5.576589 8.127914 4.441540 7.350261 18 H 5.236174 3.992807 6.506211 2.617598 5.200952 19 H 5.412664 4.097787 6.582686 2.860731 5.854296 6 7 8 9 10 6 O 0.000000 7 C 4.407406 0.000000 8 O 4.606698 1.417098 0.000000 9 O 6.656287 2.383698 2.918853 0.000000 10 C 5.367114 1.522627 2.381249 1.419069 0.000000 11 H 3.398537 2.184893 3.373574 3.990877 2.820629 12 H 2.658829 2.173319 2.705243 4.115665 2.759450 13 H 3.251065 5.087755 5.826772 7.210154 6.177361 14 H 0.970505 5.035603 4.990805 7.299146 6.048974 15 H 5.004194 1.101817 2.082312 2.492387 2.136540 16 H 4.264807 1.932452 0.971348 3.762747 3.217448 17 H 7.290375 3.208093 3.634129 0.968237 1.949921 18 H 5.411263 2.157356 3.318917 2.087445 1.103663 19 H 5.301308 2.137081 2.501490 2.094865 1.099840 11 12 13 14 15 11 H 0.000000 12 H 1.791827 0.000000 13 H 3.453451 4.330497 0.000000 14 H 4.293048 3.370451 3.880377 0.000000 15 H 2.468382 3.068207 5.010493 5.654606 0.000000 16 H 3.519352 2.921576 5.387703 4.550240 2.330180 17 H 4.680722 4.668562 8.014797 7.927810 3.441861 18 H 2.487842 2.871793 5.920589 6.207368 2.577993 19 H 3.349049 2.679473 6.664629 5.895857 3.028298 16 17 18 19 16 H 0.000000 17 H 4.544809 0.000000 18 H 4.041869 2.445054 0.000000 19 H 3.405356 2.248297 1.783824 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029738 0.052578 -0.083557 2 8 0 -0.477199 0.343096 -0.361481 3 8 0 -2.922294 1.043219 -0.712822 4 6 0 0.572341 -0.482842 0.202107 5 8 0 -2.237076 -1.488080 -0.528093 6 8 0 -2.134958 -0.094290 1.522990 7 6 0 1.892113 0.134559 -0.253397 8 8 0 1.966099 1.491391 0.148722 9 8 0 4.239211 -0.259451 -0.387206 10 6 0 3.077854 -0.604600 0.351630 11 1 0 0.455875 -1.509342 -0.160835 12 1 0 0.488097 -0.463708 1.293901 13 1 0 -2.797300 -1.526079 -1.319667 14 1 0 -2.636269 0.652588 1.887325 15 1 0 1.960345 0.045214 -1.349464 16 1 0 1.185509 1.932959 -0.224391 17 1 0 5.013536 -0.488514 0.147054 18 1 0 2.891452 -1.691705 0.312523 19 1 0 3.160716 -0.309875 1.408000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8122841 0.4755076 0.4571257 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0856885463 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479141054 A.U. after 10 cycles Convg = 0.4521D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001145043 RMS 0.000206850 Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 5.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00130 0.00235 0.00423 0.01273 Eigenvalues --- 0.02324 0.04632 0.05044 0.05249 0.05298 Eigenvalues --- 0.05468 0.05485 0.06029 0.06192 0.07150 Eigenvalues --- 0.11099 0.11298 0.11892 0.13611 0.13748 Eigenvalues --- 0.14226 0.15058 0.15868 0.15995 0.16249 Eigenvalues --- 0.16439 0.16636 0.19487 0.21358 0.21619 Eigenvalues --- 0.21702 0.22460 0.24422 0.28269 0.28550 Eigenvalues --- 0.34191 0.34283 0.34457 0.34549 0.34591 Eigenvalues --- 0.42120 0.42600 0.43929 0.51187 0.51285 Eigenvalues --- 0.55338 0.67502 0.77061 0.80482 0.99101 Eigenvalues --- 1.010431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.653 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.46204 -1.37329 -1.23035 1.14160 Cosine: 0.750 > 0.710 Length: 1.238 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01184233 RMS(Int)= 0.00024302 Iteration 2 RMS(Cart)= 0.00023230 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03065 0.00115 0.00012 0.00082 0.00094 3.03159 R2 2.78630 0.00025 0.00053 -0.00002 0.00051 2.78682 R3 3.05542 0.00049 0.00252 -0.00002 0.00250 3.05792 R4 3.05507 0.00050 0.00254 -0.00002 0.00252 3.05759 R5 2.73935 0.00003 0.00113 -0.00041 0.00072 2.74007 R6 2.88483 0.00001 -0.00012 0.00001 -0.00011 2.88472 R7 2.06922 0.00004 -0.00001 0.00008 0.00007 2.06929 R8 2.06964 0.00001 -0.00006 -0.00003 -0.00009 2.06955 R9 1.83399 0.00058 0.00113 0.00033 0.00147 1.83546 R10 1.83399 0.00054 0.00106 0.00033 0.00139 1.83538 R11 2.67793 -0.00001 -0.00013 0.00007 -0.00007 2.67786 R12 2.87735 -0.00002 0.00028 -0.00022 0.00006 2.87741 R13 2.08213 -0.00001 -0.00002 -0.00001 -0.00003 2.08210 R14 1.83558 -0.00002 -0.00007 -0.00002 -0.00009 1.83549 R15 2.68165 -0.00006 -0.00014 -0.00011 -0.00025 2.68140 R16 1.82970 0.00004 -0.00002 0.00002 -0.00000 1.82970 R17 2.08562 -0.00001 -0.00017 -0.00001 -0.00018 2.08544 R18 2.07840 0.00004 0.00002 0.00012 0.00014 2.07854 A1 1.97181 0.00041 0.00729 -0.00068 0.00662 1.97843 A2 1.82255 -0.00031 -0.00463 0.00009 -0.00456 1.81800 A3 1.82520 -0.00030 -0.00462 0.00021 -0.00442 1.82078 A4 2.03224 -0.00018 -0.00371 0.00042 -0.00330 2.02894 A5 2.03280 -0.00019 -0.00398 0.00047 -0.00352 2.02928 A6 1.75006 0.00055 0.00942 -0.00052 0.00889 1.75895 A7 2.12976 -0.00008 -0.00011 -0.00031 -0.00042 2.12935 A8 1.85406 -0.00000 -0.00016 -0.00019 -0.00034 1.85372 A9 1.90525 0.00002 -0.00052 0.00023 -0.00029 1.90496 A10 1.89857 0.00004 0.00045 -0.00002 0.00043 1.89900 A11 1.95216 -0.00004 -0.00027 0.00012 -0.00016 1.95201 A12 1.93573 -0.00004 -0.00017 -0.00010 -0.00027 1.93546 A13 1.91625 0.00001 0.00064 -0.00004 0.00061 1.91685 A14 1.91302 -0.00022 -0.00304 0.00010 -0.00294 1.91007 A15 1.91427 -0.00026 -0.00360 0.00010 -0.00350 1.91077 A16 1.92591 0.00001 0.00012 0.00007 0.00018 1.92610 A17 1.93730 0.00002 0.00032 -0.00004 0.00029 1.93759 A18 1.89396 -0.00002 -0.00033 -0.00018 -0.00051 1.89345 A19 1.88745 -0.00003 -0.00036 -0.00004 -0.00040 1.88705 A20 1.93552 0.00001 0.00013 0.00015 0.00028 1.93579 A21 1.88356 0.00001 0.00013 0.00004 0.00017 1.88373 A22 1.85908 0.00000 0.00012 0.00021 0.00033 1.85941 A23 1.88564 0.00000 0.00030 -0.00015 0.00015 1.88579 A24 1.88848 0.00006 0.00111 -0.00016 0.00095 1.88943 A25 1.90981 -0.00008 -0.00047 -0.00032 -0.00079 1.90902 A26 1.88624 0.00000 0.00024 -0.00007 0.00017 1.88640 A27 1.93836 0.00002 -0.00073 0.00047 -0.00026 1.93810 A28 1.95329 -0.00002 0.00004 0.00005 0.00009 1.95338 A29 1.88673 0.00001 -0.00019 0.00001 -0.00017 1.88657 D1 3.10486 0.00002 0.00203 0.00032 0.00235 3.10721 D2 -0.95347 -0.00017 -0.00137 0.00047 -0.00089 -0.95437 D3 0.87736 0.00022 0.00576 0.00001 0.00575 0.88312 D4 -1.95383 -0.00013 -0.03841 -0.00421 -0.04260 -1.99643 D5 0.23328 0.00004 -0.03503 -0.00475 -0.03979 0.19349 D6 2.44262 0.00010 -0.03522 -0.00429 -0.03952 2.40310 D7 1.95427 0.00012 0.03889 0.00391 0.04278 1.99704 D8 -0.23533 -0.00004 0.03571 0.00431 0.04003 -0.19530 D9 -2.44429 -0.00011 0.03572 0.00389 0.03961 -2.40468 D10 -3.11245 0.00005 0.00830 0.00035 0.00865 -3.10379 D11 1.06297 0.00009 0.00900 0.00020 0.00920 1.07217 D12 -1.02774 0.00003 0.00825 0.00012 0.00838 -1.01937 D13 0.98915 0.00002 0.00404 0.00047 0.00451 0.99366 D14 3.08133 0.00000 0.00388 0.00044 0.00432 3.08565 D15 -1.13482 0.00001 0.00402 0.00036 0.00438 -1.13043 D16 3.06639 0.00002 0.00316 0.00070 0.00386 3.07025 D17 -1.12461 0.00001 0.00300 0.00067 0.00367 -1.12094 D18 0.94243 0.00002 0.00314 0.00059 0.00373 0.94616 D19 -1.07110 -0.00001 0.00368 0.00066 0.00434 -1.06676 D20 1.02108 -0.00003 0.00352 0.00063 0.00414 1.02523 D21 3.08812 -0.00002 0.00366 0.00055 0.00421 3.09233 D22 -0.98746 -0.00005 -0.00546 -0.00246 -0.00792 -0.99538 D23 -3.10946 -0.00006 -0.00570 -0.00243 -0.00813 -3.11759 D24 1.11171 -0.00006 -0.00571 -0.00254 -0.00825 1.10346 D25 2.84949 -0.00000 0.00209 0.00015 0.00224 2.85172 D26 0.73528 -0.00002 0.00258 -0.00014 0.00245 0.73773 D27 -1.31536 0.00001 0.00293 0.00007 0.00299 -1.31236 D28 -1.31874 0.00000 0.00220 0.00018 0.00238 -1.31636 D29 2.85024 -0.00001 0.00269 -0.00010 0.00259 2.85283 D30 0.79960 0.00002 0.00304 0.00010 0.00314 0.80274 D31 0.77618 0.00001 0.00222 0.00036 0.00258 0.77876 D32 -1.33803 -0.00001 0.00271 0.00008 0.00279 -1.33524 D33 2.89452 0.00002 0.00306 0.00028 0.00334 2.89786 D34 2.83140 0.00009 -0.01190 0.00958 -0.00232 2.82908 D35 -1.35537 0.00004 -0.01222 0.00936 -0.00285 -1.35821 D36 0.75504 0.00006 -0.01293 0.00974 -0.00319 0.75185 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.060590 0.001800 NO RMS Displacement 0.011826 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604250 0.000000 3 O 1.474720 2.573752 0.000000 4 C 2.672373 1.449982 3.926603 0.000000 5 O 1.618183 2.542155 2.627587 3.067299 0.000000 6 O 1.618007 2.544770 2.627712 3.035095 2.493178 7 C 3.926554 2.380874 4.927781 1.526528 4.443155 8 O 4.252595 2.749932 4.993587 2.417307 5.194337 9 O 6.285443 4.755318 7.294041 3.721535 6.593103 10 C 5.168568 3.748086 6.319189 2.513151 5.455526 11 H 2.940551 2.083995 4.274780 1.095022 2.716214 12 H 2.913271 2.079796 4.236846 1.095158 3.425344 13 H 2.146639 3.143625 2.633967 3.856567 0.971283 14 H 2.146933 3.146621 2.635019 3.816374 3.249485 15 H 4.186511 2.644168 5.029597 2.147297 4.544746 16 H 3.731086 2.311046 4.245324 2.532497 4.852116 17 H 7.068425 5.576950 8.135056 4.441963 7.348608 18 H 5.237573 3.992264 6.510966 2.618072 5.196892 19 H 5.411317 4.099049 6.589178 2.859664 5.846492 6 7 8 9 10 6 O 0.000000 7 C 4.399408 0.000000 8 O 4.589920 1.417063 0.000000 9 O 6.649686 2.384436 2.917874 0.000000 10 C 5.361843 1.522660 2.380905 1.418937 0.000000 11 H 3.406873 2.184757 3.373688 3.991334 2.819098 12 H 2.651476 2.173039 2.703196 4.117025 2.761345 13 H 3.248726 5.111733 5.847847 7.239338 6.198448 14 H 0.971240 5.052112 5.004358 7.318005 6.069817 15 H 4.998597 1.101802 2.082463 2.494612 2.136684 16 H 4.252545 1.932617 0.971302 3.759832 3.217401 17 H 7.282829 3.208412 3.632294 0.968237 1.949907 18 H 5.413342 2.156731 3.318509 2.087076 1.103569 19 H 5.291289 2.137288 2.502500 2.094868 1.099914 11 12 13 14 15 11 H 0.000000 12 H 1.792198 0.000000 13 H 3.472936 4.332823 0.000000 14 H 4.312460 3.390604 3.855856 0.000000 15 H 2.469044 3.067778 5.043099 5.667757 0.000000 16 H 3.523207 2.924184 5.412547 4.565903 2.327567 17 H 4.680548 4.669521 8.041244 7.947168 3.443951 18 H 2.485675 2.876242 5.939945 6.230915 2.576320 19 H 3.345093 2.679398 6.677204 5.916978 3.028844 16 17 18 19 16 H 0.000000 17 H 4.541525 0.000000 18 H 4.042237 2.445873 0.000000 19 H 3.407862 2.247507 1.783698 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029828 0.051245 -0.084298 2 8 0 -0.477210 0.335089 -0.371400 3 8 0 -2.930884 1.026162 -0.726508 4 6 0 0.572681 -0.483311 0.203402 5 8 0 -2.233768 -1.497650 -0.506021 6 8 0 -2.125330 -0.058748 1.527139 7 6 0 1.892156 0.131974 -0.255617 8 8 0 1.965319 1.491429 0.137569 9 8 0 4.240812 -0.259186 -0.383458 10 6 0 3.078467 -0.602010 0.354653 11 1 0 0.458929 -1.513569 -0.149728 12 1 0 0.486347 -0.453021 1.294731 13 1 0 -2.827014 -1.548308 -1.273409 14 1 0 -2.658050 0.676975 1.870982 15 1 0 1.960409 0.035171 -1.351034 16 1 0 1.188597 1.931944 -0.244632 17 1 0 5.014372 -0.482540 0.154317 18 1 0 2.893459 -1.689411 0.320091 19 1 0 3.159038 -0.302606 1.409961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8151208 0.4752770 0.4570407 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9320732653 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479154321 A.U. after 11 cycles Convg = 0.8480D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000281998 RMS 0.000057948 Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00078 0.00236 0.00416 0.01189 Eigenvalues --- 0.02196 0.04633 0.05044 0.05237 0.05301 Eigenvalues --- 0.05477 0.05484 0.06037 0.06196 0.07155 Eigenvalues --- 0.11064 0.11480 0.11893 0.13601 0.13771 Eigenvalues --- 0.14250 0.14700 0.15952 0.15996 0.16227 Eigenvalues --- 0.16441 0.16649 0.19504 0.21182 0.21589 Eigenvalues --- 0.22251 0.22701 0.26935 0.28316 0.28693 Eigenvalues --- 0.34181 0.34304 0.34457 0.34566 0.34622 Eigenvalues --- 0.42314 0.42853 0.47815 0.50912 0.51201 Eigenvalues --- 0.51642 0.67761 0.77061 0.89228 0.99106 Eigenvalues --- 1.032301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.473 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.84588 1.74474 -1.59062 Cosine: 0.882 > 0.500 Length: 0.933 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01125449 RMS(Int)= 0.00031265 Iteration 2 RMS(Cart)= 0.00029865 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03159 0.00028 0.00009 0.00018 0.00027 3.03187 R2 2.78682 -0.00004 0.00014 0.00001 0.00015 2.78697 R3 3.05792 -0.00011 0.00093 -0.00017 0.00077 3.05869 R4 3.05759 -0.00011 0.00099 -0.00016 0.00082 3.05841 R5 2.74007 -0.00016 0.00083 -0.00052 0.00031 2.74038 R6 2.88472 0.00001 -0.00005 0.00010 0.00005 2.88477 R7 2.06929 0.00001 -0.00004 0.00005 0.00001 2.06930 R8 2.06955 0.00002 -0.00007 0.00002 -0.00005 2.06950 R9 1.83546 -0.00012 0.00068 -0.00001 0.00067 1.83613 R10 1.83538 -0.00010 0.00064 0.00001 0.00065 1.83602 R11 2.67786 0.00001 -0.00034 0.00008 -0.00026 2.67760 R12 2.87741 -0.00006 0.00000 -0.00023 -0.00022 2.87719 R13 2.08210 -0.00000 0.00003 -0.00002 0.00001 2.08212 R14 1.83549 -0.00001 0.00004 -0.00004 0.00000 1.83550 R15 2.68140 -0.00003 -0.00064 -0.00011 -0.00074 2.68066 R16 1.82970 0.00001 0.00042 0.00004 0.00046 1.83016 R17 2.08544 0.00005 0.00015 0.00015 0.00030 2.08575 R18 2.07854 -0.00000 0.00044 0.00008 0.00052 2.07906 A1 1.97843 -0.00002 0.00004 0.00028 0.00033 1.97875 A2 1.81800 0.00006 -0.00009 -0.00016 -0.00025 1.81775 A3 1.82078 0.00007 -0.00010 -0.00010 -0.00020 1.82058 A4 2.02894 -0.00005 0.00060 -0.00053 0.00007 2.02901 A5 2.02928 -0.00005 0.00068 -0.00052 0.00015 2.02943 A6 1.75895 0.00003 -0.00136 0.00115 -0.00021 1.75874 A7 2.12935 -0.00011 0.00040 -0.00015 0.00025 2.12960 A8 1.85372 -0.00000 -0.00016 -0.00002 -0.00018 1.85354 A9 1.90496 -0.00001 0.00009 0.00002 0.00011 1.90507 A10 1.89900 0.00002 -0.00027 0.00012 -0.00015 1.89885 A11 1.95201 0.00000 -0.00007 0.00008 0.00000 1.95201 A12 1.93546 -0.00002 0.00048 -0.00031 0.00018 1.93564 A13 1.91685 0.00001 -0.00008 0.00011 0.00003 1.91688 A14 1.91007 -0.00009 -0.00038 -0.00036 -0.00074 1.90933 A15 1.91077 -0.00008 -0.00045 -0.00029 -0.00074 1.91003 A16 1.92610 -0.00002 0.00008 -0.00007 0.00002 1.92611 A17 1.93759 -0.00001 -0.00066 -0.00002 -0.00068 1.93691 A18 1.89345 0.00000 0.00013 -0.00026 -0.00013 1.89332 A19 1.88705 0.00003 0.00033 0.00024 0.00056 1.88762 A20 1.93579 -0.00001 0.00021 -0.00000 0.00020 1.93600 A21 1.88373 0.00001 -0.00010 0.00013 0.00002 1.88376 A22 1.85941 0.00000 -0.00028 0.00026 -0.00002 1.85939 A23 1.88579 -0.00004 -0.00075 -0.00035 -0.00110 1.88469 A24 1.88943 -0.00014 -0.00094 -0.00076 -0.00171 1.88772 A25 1.90902 0.00001 -0.00074 -0.00006 -0.00081 1.90822 A26 1.88640 0.00003 0.00032 -0.00012 0.00020 1.88660 A27 1.93810 0.00008 0.00112 0.00091 0.00203 1.94013 A28 1.95338 0.00003 0.00008 -0.00006 0.00002 1.95340 A29 1.88657 -0.00001 0.00013 0.00007 0.00020 1.88677 D1 3.10721 0.00002 -0.00089 0.00073 -0.00016 3.10705 D2 -0.95437 -0.00002 -0.00016 0.00012 -0.00004 -0.95441 D3 0.88312 0.00006 -0.00170 0.00128 -0.00042 0.88269 D4 -1.99643 0.00002 0.01530 -0.01029 0.00501 -1.99142 D5 0.19349 0.00000 0.01568 -0.01040 0.00529 0.19877 D6 2.40310 -0.00008 0.01587 -0.01051 0.00536 2.40846 D7 1.99704 -0.00003 -0.01652 0.00987 -0.00666 1.99039 D8 -0.19530 -0.00002 -0.01695 0.00993 -0.00702 -0.20232 D9 -2.40468 0.00006 -0.01710 0.01005 -0.00705 -2.41172 D10 -3.10379 0.00004 -0.00617 0.00194 -0.00423 -3.10803 D11 1.07217 0.00005 -0.00604 0.00185 -0.00419 1.06798 D12 -1.01937 0.00003 -0.00583 0.00163 -0.00420 -1.02357 D13 0.99366 -0.00000 -0.00246 0.00150 -0.00096 0.99270 D14 3.08565 0.00002 -0.00242 0.00174 -0.00069 3.08496 D15 -1.13043 0.00002 -0.00286 0.00172 -0.00114 -1.13157 D16 3.07025 -0.00001 -0.00249 0.00155 -0.00094 3.06931 D17 -1.12094 0.00000 -0.00245 0.00179 -0.00067 -1.12161 D18 0.94616 0.00000 -0.00289 0.00177 -0.00112 0.94504 D19 -1.06676 -0.00001 -0.00230 0.00153 -0.00077 -1.06754 D20 1.02523 0.00001 -0.00226 0.00176 -0.00050 1.02473 D21 3.09233 0.00001 -0.00269 0.00174 -0.00095 3.09138 D22 -0.99538 -0.00001 0.00142 -0.00226 -0.00084 -0.99622 D23 -3.11759 -0.00000 0.00197 -0.00235 -0.00038 -3.11797 D24 1.10346 -0.00002 0.00178 -0.00264 -0.00087 1.10259 D25 2.85172 0.00001 0.00023 -0.00052 -0.00029 2.85143 D26 0.73773 -0.00000 -0.00012 -0.00112 -0.00124 0.73649 D27 -1.31236 -0.00001 -0.00004 -0.00111 -0.00115 -1.31351 D28 -1.31636 0.00000 0.00014 -0.00047 -0.00033 -1.31669 D29 2.85283 -0.00001 -0.00020 -0.00107 -0.00127 2.85156 D30 0.80274 -0.00002 -0.00013 -0.00105 -0.00118 0.80155 D31 0.77876 0.00002 0.00052 -0.00027 0.00025 0.77901 D32 -1.33524 -0.00000 0.00017 -0.00087 -0.00070 -1.33593 D33 2.89786 -0.00001 0.00024 -0.00085 -0.00061 2.89725 D34 2.82908 0.00006 0.04745 0.01268 0.06013 2.88920 D35 -1.35821 0.00004 0.04661 0.01266 0.05927 -1.29894 D36 0.75185 0.00010 0.04762 0.01335 0.06097 0.81282 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.080101 0.001800 NO RMS Displacement 0.011273 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604394 0.000000 3 O 1.474799 2.574214 0.000000 4 C 2.672824 1.450146 3.927248 0.000000 5 O 1.618589 2.542345 2.628060 3.067677 0.000000 6 O 1.618442 2.545030 2.628280 3.035313 2.493605 7 C 3.926861 2.380861 4.928298 1.526555 4.441718 8 O 4.253742 2.749230 4.994282 2.417230 5.193968 9 O 6.283664 4.753439 7.292521 3.719697 6.588959 10 C 5.168479 3.747647 6.319336 2.512490 5.454068 11 H 2.939386 2.084220 4.274542 1.095027 2.714599 12 H 2.915361 2.079811 4.238271 1.095130 3.428972 13 H 2.146743 3.141609 2.634335 3.854873 0.971637 14 H 2.147056 3.143986 2.635680 3.813643 3.252013 15 H 4.185758 2.644552 5.029758 2.147227 4.540653 16 H 3.732576 2.310530 4.246288 2.532762 4.851705 17 H 7.070155 5.580518 8.140687 4.440696 7.336289 18 H 5.235351 3.990673 6.509391 2.615966 5.193497 19 H 5.412747 4.098931 6.590194 2.859790 5.847833 6 7 8 9 10 6 O 0.000000 7 C 4.401450 0.000000 8 O 4.594832 1.416924 0.000000 9 O 6.650040 2.382556 2.916566 0.000000 10 C 5.362896 1.522542 2.381182 1.418544 0.000000 11 H 3.403838 2.184787 3.373570 3.989663 2.818640 12 H 2.653614 2.173169 2.703633 4.115444 2.760474 13 H 3.250766 5.106819 5.843787 7.231124 6.193940 14 H 0.971583 5.050778 5.005020 7.315168 6.067550 15 H 4.999366 1.101808 2.082490 2.492477 2.136603 16 H 4.258402 1.932479 0.971304 3.758069 3.217546 17 H 7.290899 3.213651 3.658442 0.968479 1.948999 18 H 5.410644 2.156155 3.318268 2.088276 1.103730 19 H 5.294400 2.137536 2.502755 2.094755 1.100191 11 12 13 14 15 11 H 0.000000 12 H 1.792199 0.000000 13 H 3.469893 4.335184 0.000000 14 H 4.308161 3.388606 3.860880 0.000000 15 H 2.468567 3.067779 5.034672 5.666081 0.000000 16 H 3.523109 2.925304 5.408247 4.567781 2.327276 17 H 4.666657 4.674143 8.023333 7.956956 3.439666 18 H 2.483739 2.873547 5.934208 6.225680 2.575986 19 H 3.345745 2.679324 6.675990 5.915965 3.029069 16 17 18 19 16 H 0.000000 17 H 4.564778 0.000000 18 H 4.041678 2.424115 0.000000 19 H 3.408288 2.264360 1.784184 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029914 0.050830 -0.084533 2 8 0 -0.477004 0.337488 -0.368044 3 8 0 -2.931458 1.026539 -0.725035 4 6 0 0.573248 -0.481258 0.206020 5 8 0 -2.230871 -1.497412 -0.511608 6 8 0 -2.127722 -0.064827 1.526805 7 6 0 1.892402 0.133908 -0.254169 8 8 0 1.965506 1.493575 0.137795 9 8 0 4.239058 -0.257235 -0.383722 10 6 0 3.078421 -0.600158 0.356272 11 1 0 0.459093 -1.511520 -0.146987 12 1 0 0.487618 -0.450867 1.297374 13 1 0 -2.819285 -1.545516 -1.283316 14 1 0 -2.657059 0.672981 1.872370 15 1 0 1.960091 0.035971 -1.349527 16 1 0 1.188920 1.933771 -0.245053 17 1 0 5.013027 -0.530470 0.130347 18 1 0 2.891577 -1.687453 0.323150 19 1 0 3.160223 -0.299314 1.411366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8126469 0.4753670 0.4571056 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9002842690 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479158450 A.U. after 10 cycles Convg = 0.6953D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000437183 RMS 0.000112696 Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.68D-01 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00056 0.00126 0.00237 0.00415 0.01168 Eigenvalues --- 0.02165 0.04639 0.05046 0.05232 0.05313 Eigenvalues --- 0.05476 0.05482 0.06042 0.06194 0.07154 Eigenvalues --- 0.11115 0.11461 0.11785 0.13607 0.13771 Eigenvalues --- 0.14247 0.14621 0.15951 0.15997 0.16252 Eigenvalues --- 0.16436 0.16653 0.19520 0.21091 0.21586 Eigenvalues --- 0.22276 0.22674 0.26477 0.28284 0.28807 Eigenvalues --- 0.34172 0.34301 0.34456 0.34578 0.34632 Eigenvalues --- 0.42422 0.42822 0.47147 0.50176 0.51202 Eigenvalues --- 0.51438 0.67729 0.77061 0.85502 0.99106 Eigenvalues --- 1.022631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.77081 0.28205 -0.05286 Cosine: 0.996 > 0.500 Length: 1.051 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00453654 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03187 0.00022 -0.00001 -0.00003 -0.00004 3.03183 R2 2.78697 -0.00017 -0.00001 -0.00001 -0.00002 2.78695 R3 3.05869 -0.00036 -0.00004 -0.00022 -0.00027 3.05842 R4 3.05841 -0.00039 -0.00005 -0.00024 -0.00029 3.05812 R5 2.74038 -0.00027 -0.00003 -0.00035 -0.00038 2.74000 R6 2.88477 0.00005 -0.00002 0.00010 0.00008 2.88485 R7 2.06930 -0.00000 0.00000 0.00002 0.00002 2.06932 R8 2.06950 0.00002 0.00001 0.00005 0.00006 2.06955 R9 1.83613 -0.00044 -0.00008 -0.00022 -0.00030 1.83583 R10 1.83602 -0.00041 -0.00008 -0.00020 -0.00028 1.83575 R11 2.67760 0.00005 0.00006 0.00004 0.00010 2.67770 R12 2.87719 0.00004 0.00005 0.00000 0.00006 2.87725 R13 2.08212 -0.00002 -0.00000 -0.00003 -0.00004 2.08208 R14 1.83550 -0.00001 -0.00001 -0.00003 -0.00004 1.83546 R15 2.68066 0.00010 0.00016 0.00008 0.00024 2.68090 R16 1.83016 -0.00003 -0.00010 -0.00001 -0.00011 1.83005 R17 2.08575 -0.00002 -0.00008 -0.00001 -0.00009 2.08566 R18 2.07906 -0.00003 -0.00011 -0.00000 -0.00012 2.07894 A1 1.97875 -0.00015 0.00028 0.00035 0.00063 1.97938 A2 1.81775 0.00018 -0.00018 -0.00016 -0.00034 1.81741 A3 1.82058 0.00019 -0.00019 -0.00012 -0.00030 1.82028 A4 2.02901 -0.00002 -0.00019 -0.00053 -0.00072 2.02829 A5 2.02943 -0.00003 -0.00022 -0.00054 -0.00076 2.02867 A6 1.75874 -0.00012 0.00052 0.00111 0.00162 1.76037 A7 2.12960 -0.00019 -0.00008 -0.00021 -0.00029 2.12931 A8 1.85354 0.00003 0.00002 0.00006 0.00009 1.85362 A9 1.90507 -0.00003 -0.00004 -0.00011 -0.00015 1.90492 A10 1.89885 0.00001 0.00006 0.00020 0.00026 1.89911 A11 1.95201 0.00001 -0.00001 -0.00003 -0.00004 1.95197 A12 1.93564 -0.00003 -0.00006 -0.00022 -0.00027 1.93536 A13 1.91688 0.00002 0.00003 0.00010 0.00013 1.91701 A14 1.90933 -0.00006 0.00001 -0.00029 -0.00027 1.90906 A15 1.91003 -0.00004 -0.00002 -0.00023 -0.00024 1.90979 A16 1.92611 -0.00003 0.00001 -0.00015 -0.00014 1.92597 A17 1.93691 0.00005 0.00017 0.00017 0.00034 1.93725 A18 1.89332 0.00001 0.00000 0.00000 0.00000 1.89332 A19 1.88762 -0.00000 -0.00015 -0.00002 -0.00017 1.88745 A20 1.93600 0.00000 -0.00003 -0.00004 -0.00007 1.93593 A21 1.88376 -0.00002 0.00000 0.00005 0.00005 1.88381 A22 1.85939 0.00000 0.00002 0.00002 0.00005 1.85943 A23 1.88469 0.00003 0.00026 0.00003 0.00029 1.88498 A24 1.88772 0.00008 0.00044 0.00001 0.00046 1.88817 A25 1.90822 0.00004 0.00014 0.00011 0.00025 1.90847 A26 1.88660 -0.00002 -0.00004 0.00002 -0.00002 1.88658 A27 1.94013 -0.00006 -0.00048 -0.00003 -0.00051 1.93963 A28 1.95340 -0.00003 -0.00000 -0.00009 -0.00009 1.95331 A29 1.88677 -0.00000 -0.00006 -0.00002 -0.00007 1.88670 D1 3.10705 0.00002 0.00016 0.00065 0.00081 3.10786 D2 -0.95441 0.00002 -0.00004 0.00009 0.00005 -0.95436 D3 0.88269 0.00001 0.00040 0.00120 0.00160 0.88429 D4 -1.99142 0.00006 -0.00340 -0.00759 -0.01099 -2.00241 D5 0.19877 -0.00001 -0.00331 -0.00761 -0.01092 0.18785 D6 2.40846 -0.00015 -0.00332 -0.00778 -0.01110 2.39736 D7 1.99039 -0.00008 0.00379 0.00731 0.01110 2.00149 D8 -0.20232 -0.00001 0.00373 0.00731 0.01104 -0.19129 D9 -2.41172 0.00013 0.00371 0.00747 0.01118 -2.40054 D10 -3.10803 0.00006 0.00143 0.00240 0.00383 -3.10419 D11 1.06798 0.00005 0.00145 0.00246 0.00391 1.07189 D12 -1.02357 0.00005 0.00141 0.00228 0.00369 -1.01988 D13 0.99270 0.00001 0.00046 0.00098 0.00144 0.99413 D14 3.08496 0.00001 0.00039 0.00096 0.00135 3.08631 D15 -1.13157 0.00002 0.00049 0.00111 0.00161 -1.12997 D16 3.06931 -0.00001 0.00042 0.00087 0.00129 3.07059 D17 -1.12161 -0.00000 0.00035 0.00085 0.00120 -1.12042 D18 0.94504 0.00000 0.00045 0.00100 0.00146 0.94649 D19 -1.06754 -0.00001 0.00041 0.00082 0.00123 -1.06631 D20 1.02473 -0.00000 0.00033 0.00080 0.00114 1.02587 D21 3.09138 0.00001 0.00044 0.00096 0.00140 3.09278 D22 -0.99622 0.00001 -0.00023 -0.00126 -0.00148 -0.99770 D23 -3.11797 -0.00002 -0.00034 -0.00136 -0.00170 -3.11967 D24 1.10259 -0.00000 -0.00024 -0.00138 -0.00162 1.10098 D25 2.85143 0.00002 0.00019 0.00048 0.00066 2.85209 D26 0.73649 0.00002 0.00041 0.00044 0.00085 0.73734 D27 -1.31351 0.00001 0.00042 0.00039 0.00081 -1.31271 D28 -1.31669 -0.00000 0.00020 0.00038 0.00058 -1.31611 D29 2.85156 0.00000 0.00043 0.00034 0.00077 2.85232 D30 0.80155 -0.00000 0.00044 0.00029 0.00073 0.80228 D31 0.77901 -0.00001 0.00008 0.00035 0.00043 0.77944 D32 -1.33593 -0.00000 0.00031 0.00031 0.00062 -1.33532 D33 2.89725 -0.00001 0.00032 0.00026 0.00058 2.89782 D34 2.88920 -0.00002 -0.01390 0.00373 -0.01017 2.87904 D35 -1.29894 0.00004 -0.01374 0.00386 -0.00987 -1.30881 D36 0.81282 -0.00002 -0.01414 0.00376 -0.01038 0.80243 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.021276 0.001800 NO RMS Displacement 0.004534 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604373 0.000000 3 O 1.474791 2.574716 0.000000 4 C 2.672419 1.449945 3.927319 0.000000 5 O 1.618447 2.541877 2.627344 3.066704 0.000000 6 O 1.618287 2.544591 2.627517 3.035185 2.495053 7 C 3.926634 2.380812 4.928812 1.526597 4.442395 8 O 4.252826 2.749949 4.995199 2.417187 5.193889 9 O 6.284164 4.753850 7.293589 3.720428 6.590862 10 C 5.168365 3.747794 6.319910 2.512841 5.454165 11 H 2.940418 2.083945 4.274989 1.095038 2.715212 12 H 2.913594 2.079844 4.237745 1.095161 3.425357 13 H 2.146315 3.145458 2.632071 3.858566 0.971480 14 H 2.146646 3.147925 2.633356 3.818605 3.249644 15 H 4.186134 2.643756 5.030052 2.147253 4.543479 16 H 3.732557 2.312081 4.248033 2.533370 4.852842 17 H 7.070024 5.580186 8.140655 4.441373 7.339127 18 H 5.236266 3.991064 6.510328 2.616976 5.194282 19 H 5.411749 4.099296 6.590644 2.859723 5.845867 6 7 8 9 10 6 O 0.000000 7 C 4.399340 0.000000 8 O 4.589325 1.416977 0.000000 9 O 6.648682 2.383075 2.916621 0.000000 10 C 5.361806 1.522573 2.381104 1.418671 0.000000 11 H 3.407346 2.184806 3.373590 3.990289 2.818476 12 H 2.651715 2.173033 2.702792 4.116172 2.761186 13 H 3.248384 5.114209 5.850005 7.240723 6.200298 14 H 0.971437 5.054725 5.007175 7.319956 6.072844 15 H 4.998285 1.101788 2.082473 2.493303 2.136652 16 H 4.253449 1.932545 0.971284 3.757748 3.217523 17 H 7.288288 3.213049 3.654018 0.968420 1.949260 18 H 5.412667 2.156336 3.318403 2.087999 1.103684 19 H 5.291642 2.137503 2.502874 2.094755 1.100129 11 12 13 14 15 11 H 0.000000 12 H 1.792314 0.000000 13 H 3.475188 4.334224 0.000000 14 H 4.314095 3.393740 3.852568 0.000000 15 H 2.469082 3.067712 5.045798 5.669448 0.000000 16 H 3.523885 2.925255 5.415453 4.569915 2.326690 17 H 4.669213 4.673933 8.033776 7.960015 3.440951 18 H 2.484052 2.875538 5.940640 6.232800 2.575960 19 H 3.344809 2.679477 6.679132 5.920986 3.029086 16 17 18 19 16 H 0.000000 17 H 4.560498 0.000000 18 H 4.042048 2.427706 0.000000 19 H 3.408698 2.261466 1.784050 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029667 0.050575 -0.084635 2 8 0 -0.476964 0.334877 -0.371508 3 8 0 -2.932174 1.022913 -0.728878 4 6 0 0.573063 -0.482107 0.204964 5 8 0 -2.231679 -1.499364 -0.504459 6 8 0 -2.125334 -0.055167 1.527357 7 6 0 1.892406 0.132976 -0.254934 8 8 0 1.965001 1.492889 0.136462 9 8 0 4.239885 -0.256990 -0.382677 10 6 0 3.078558 -0.600270 0.356313 11 1 0 0.459799 -1.513006 -0.146499 12 1 0 0.486631 -0.449901 1.296233 13 1 0 -2.828916 -1.551089 -1.268924 14 1 0 -2.662275 0.679249 1.867969 15 1 0 1.960545 0.034642 -1.350208 16 1 0 1.189266 1.933053 -0.248095 17 1 0 5.013729 -0.521336 0.136094 18 1 0 2.892793 -1.687702 0.323117 19 1 0 3.159397 -0.299401 1.411409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8143620 0.4753287 0.4570918 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9161020198 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479160886 A.U. after 9 cycles Convg = 0.9732D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000287354 RMS 0.000070308 Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 3.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00137 0.00240 0.00410 0.01133 Eigenvalues --- 0.01839 0.04632 0.05045 0.05196 0.05312 Eigenvalues --- 0.05443 0.05479 0.06037 0.06197 0.07160 Eigenvalues --- 0.11110 0.11301 0.11729 0.13599 0.13685 Eigenvalues --- 0.14253 0.14637 0.15817 0.15997 0.16314 Eigenvalues --- 0.16433 0.16653 0.19543 0.20693 0.21558 Eigenvalues --- 0.22054 0.22276 0.24158 0.28223 0.28933 Eigenvalues --- 0.34131 0.34270 0.34456 0.34543 0.34666 Eigenvalues --- 0.41146 0.42728 0.43104 0.49789 0.51198 Eigenvalues --- 0.51387 0.66381 0.69073 0.77062 0.99095 Eigenvalues --- 1.006961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.305 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.30370 -0.96066 -1.00231 0.97487 -0.53802 DIIS coeff's: -0.19487 -0.04447 0.62090 -0.15914 Cosine: 0.519 > 0.500 Length: 1.739 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00972532 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00008724 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03183 0.00012 -0.00035 0.00007 -0.00028 3.03154 R2 2.78695 -0.00012 -0.00003 -0.00002 -0.00005 2.78690 R3 3.05842 -0.00023 -0.00037 -0.00004 -0.00041 3.05801 R4 3.05812 -0.00025 -0.00041 -0.00006 -0.00047 3.05765 R5 2.74000 -0.00015 -0.00051 0.00005 -0.00046 2.73954 R6 2.88485 0.00002 0.00006 -0.00001 0.00005 2.88490 R7 2.06932 -0.00000 0.00001 -0.00000 0.00001 2.06933 R8 2.06955 0.00001 0.00011 -0.00006 0.00005 2.06961 R9 1.83583 -0.00029 -0.00055 -0.00004 -0.00059 1.83524 R10 1.83575 -0.00027 -0.00052 -0.00004 -0.00056 1.83519 R11 2.67770 0.00004 0.00016 0.00009 0.00026 2.67796 R12 2.87725 -0.00001 0.00009 -0.00007 0.00003 2.87727 R13 2.08208 -0.00001 -0.00004 -0.00002 -0.00006 2.08202 R14 1.83546 -0.00000 -0.00006 0.00003 -0.00003 1.83543 R15 2.68090 0.00003 0.00043 0.00001 0.00044 2.68134 R16 1.83005 -0.00000 -0.00026 0.00003 -0.00023 1.82982 R17 2.08566 -0.00000 -0.00010 -0.00009 -0.00020 2.08546 R18 2.07894 -0.00001 -0.00030 0.00004 -0.00027 2.07868 A1 1.97938 -0.00009 0.00139 0.00002 0.00142 1.98079 A2 1.81741 0.00011 -0.00076 -0.00007 -0.00084 1.81657 A3 1.82028 0.00012 -0.00074 -0.00004 -0.00078 1.81950 A4 2.02829 -0.00001 -0.00140 0.00012 -0.00129 2.02700 A5 2.02867 -0.00002 -0.00151 0.00011 -0.00141 2.02726 A6 1.76037 -0.00008 0.00326 -0.00019 0.00307 1.76343 A7 2.12931 -0.00012 -0.00037 -0.00011 -0.00048 2.12882 A8 1.85362 0.00001 0.00014 -0.00005 0.00008 1.85371 A9 1.90492 -0.00002 -0.00034 0.00006 -0.00027 1.90465 A10 1.89911 0.00001 0.00045 -0.00002 0.00044 1.89954 A11 1.95197 0.00001 -0.00009 0.00010 0.00001 1.95198 A12 1.93536 -0.00002 -0.00042 -0.00007 -0.00049 1.93487 A13 1.91701 0.00001 0.00027 -0.00002 0.00024 1.91725 A14 1.90906 -0.00003 -0.00032 0.00007 -0.00025 1.90881 A15 1.90979 -0.00001 -0.00029 0.00006 -0.00023 1.90956 A16 1.92597 -0.00001 -0.00025 0.00017 -0.00008 1.92588 A17 1.93725 0.00001 0.00058 -0.00009 0.00049 1.93773 A18 1.89332 0.00001 -0.00001 0.00002 0.00000 1.89333 A19 1.88745 0.00001 -0.00025 -0.00006 -0.00031 1.88714 A20 1.93593 -0.00000 -0.00018 0.00006 -0.00013 1.93580 A21 1.88381 -0.00000 0.00013 -0.00010 0.00003 1.88384 A22 1.85943 0.00000 0.00006 0.00011 0.00016 1.85960 A23 1.88498 -0.00002 0.00054 -0.00017 0.00037 1.88535 A24 1.88817 -0.00002 0.00071 0.00012 0.00083 1.88901 A25 1.90847 0.00003 0.00058 -0.00009 0.00049 1.90896 A26 1.88658 -0.00000 -0.00003 -0.00004 -0.00007 1.88651 A27 1.93963 -0.00000 -0.00099 -0.00004 -0.00103 1.93859 A28 1.95331 0.00000 -0.00012 0.00001 -0.00011 1.95320 A29 1.88670 -0.00000 -0.00010 0.00003 -0.00008 1.88662 D1 3.10786 0.00002 0.00140 0.00020 0.00160 3.10946 D2 -0.95436 0.00002 -0.00005 0.00031 0.00026 -0.95410 D3 0.88429 0.00001 0.00298 0.00007 0.00305 0.88734 D4 -2.00241 0.00003 -0.02107 0.00011 -0.02095 -2.02336 D5 0.18785 -0.00001 -0.02079 0.00016 -0.02063 0.16722 D6 2.39736 -0.00010 -0.02110 0.00023 -0.02088 2.37648 D7 2.00149 -0.00005 0.02168 -0.00048 0.02119 2.02268 D8 -0.19129 -0.00001 0.02146 -0.00055 0.02091 -0.17037 D9 -2.40054 0.00008 0.02171 -0.00062 0.02109 -2.37946 D10 -3.10419 0.00005 0.00714 0.00122 0.00837 -3.09583 D11 1.07189 0.00004 0.00735 0.00110 0.00845 1.08034 D12 -1.01988 0.00004 0.00696 0.00110 0.00806 -1.01182 D13 0.99413 0.00000 0.00240 0.00003 0.00243 0.99656 D14 3.08631 0.00001 0.00230 0.00001 0.00231 3.08862 D15 -1.12997 0.00001 0.00279 -0.00016 0.00264 -1.12733 D16 3.07059 -0.00001 0.00203 0.00013 0.00216 3.07275 D17 -1.12042 -0.00000 0.00193 0.00011 0.00203 -1.11838 D18 0.94649 0.00000 0.00242 -0.00006 0.00236 0.94886 D19 -1.06631 -0.00000 0.00200 0.00012 0.00212 -1.06419 D20 1.02587 0.00000 0.00190 0.00010 0.00200 1.02786 D21 3.09278 0.00000 0.00239 -0.00007 0.00233 3.09510 D22 -0.99770 0.00000 -0.00196 0.00022 -0.00174 -0.99944 D23 -3.11967 -0.00000 -0.00236 0.00027 -0.00209 -3.12176 D24 1.10098 -0.00000 -0.00226 0.00039 -0.00187 1.09910 D25 2.85209 0.00001 0.00025 0.00069 0.00094 2.85303 D26 0.73734 0.00001 0.00068 0.00071 0.00139 0.73873 D27 -1.31271 -0.00000 0.00050 0.00075 0.00125 -1.31146 D28 -1.31611 0.00000 0.00013 0.00080 0.00094 -1.31517 D29 2.85232 0.00000 0.00056 0.00083 0.00139 2.85371 D30 0.80228 -0.00001 0.00038 0.00087 0.00125 0.80353 D31 0.77944 0.00000 -0.00015 0.00078 0.00063 0.78007 D32 -1.33532 0.00000 0.00028 0.00081 0.00108 -1.33423 D33 2.89782 -0.00001 0.00010 0.00085 0.00094 2.89877 D34 2.87904 0.00000 -0.02817 0.00075 -0.02742 2.85162 D35 -1.30881 0.00002 -0.02760 0.00070 -0.02690 -1.33572 D36 0.80243 0.00001 -0.02851 0.00071 -0.02780 0.77464 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.043912 0.001800 NO RMS Displacement 0.009715 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604223 0.000000 3 O 1.474762 2.575759 0.000000 4 C 2.671721 1.449702 3.927664 0.000000 5 O 1.618231 2.540760 2.626081 3.064600 0.000000 6 O 1.618036 2.543501 2.626128 3.034742 2.497852 7 C 3.926063 2.380717 4.929840 1.526622 4.443736 8 O 4.250554 2.751298 4.996659 2.417246 5.193438 9 O 6.284944 4.754549 7.295653 3.721572 6.594613 10 C 5.167928 3.747981 6.320944 2.513295 5.454285 11 H 2.942937 2.083542 4.276289 1.095045 2.716679 12 H 2.909868 2.079970 4.236654 1.095188 3.417412 13 H 2.145729 3.152642 2.628318 3.865229 0.971169 14 H 2.146054 3.155242 2.629399 3.827727 3.245216 15 H 4.187146 2.642403 5.031095 2.147254 4.549535 16 H 3.731394 2.314598 4.250598 2.534311 4.854289 17 H 7.068864 5.578531 8.139399 4.442144 7.345483 18 H 5.237961 3.991691 6.512166 2.618562 5.195853 19 H 5.409356 4.099843 6.591159 2.859475 5.841669 6 7 8 9 10 6 O 0.000000 7 C 4.394484 0.000000 8 O 4.577387 1.417113 0.000000 9 O 6.645070 2.383988 2.916787 0.000000 10 C 5.358749 1.522587 2.380959 1.418905 0.000000 11 H 3.414684 2.184841 3.373749 3.991228 2.818099 12 H 2.647412 2.172722 2.701466 4.117309 2.762233 13 H 3.243969 5.128331 5.861640 7.259129 6.212268 14 H 0.971141 5.061192 5.009597 7.327709 6.081578 15 H 4.995843 1.101757 2.082477 2.494656 2.136665 16 H 4.241791 1.932765 0.971269 3.757559 3.217509 17 H 7.280878 3.210699 3.641771 0.968298 1.949627 18 H 5.415893 2.156632 3.318645 2.087399 1.103579 19 H 5.285065 2.137358 2.503002 2.094773 1.099988 11 12 13 14 15 11 H 0.000000 12 H 1.792494 0.000000 13 H 3.485178 4.331236 0.000000 14 H 4.325829 3.402720 3.836993 0.000000 15 H 2.469932 3.067526 5.067727 5.675341 0.000000 16 H 3.525205 2.924826 5.428731 4.571591 2.326123 17 H 4.675317 4.672222 8.054796 7.962379 3.443303 18 H 2.484503 2.878771 5.952806 6.245355 2.575863 19 H 3.343141 2.679595 6.684552 5.928760 3.029008 16 17 18 19 16 H 0.000000 17 H 4.549139 0.000000 18 H 4.042699 2.437422 0.000000 19 H 3.409173 2.253575 1.783803 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029134 0.050233 -0.084798 2 8 0 -0.476961 0.329312 -0.378746 3 8 0 -2.933668 1.015899 -0.736129 4 6 0 0.572758 -0.484402 0.202284 5 8 0 -2.233483 -1.503105 -0.489836 6 8 0 -2.119787 -0.035780 1.528405 7 6 0 1.892334 0.130930 -0.256693 8 8 0 1.963690 1.491369 0.133593 9 8 0 4.241341 -0.256652 -0.380578 10 6 0 3.078633 -0.600574 0.356388 11 1 0 0.461382 -1.516420 -0.146509 12 1 0 0.484587 -0.449030 1.293344 13 1 0 -2.847517 -1.562245 -1.239924 14 1 0 -2.670622 0.692071 1.859960 15 1 0 1.961680 0.031797 -1.351787 16 1 0 1.189062 1.931202 -0.253529 17 1 0 5.014580 -0.497170 0.150322 18 1 0 2.895037 -1.688266 0.323115 19 1 0 3.157398 -0.299496 1.411434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8177807 0.4753100 0.4571128 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9621232041 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479161037 A.U. after 10 cycles Convg = 0.4796D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000142362 RMS 0.000025790 Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.11D-01 RLast= 7.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00049 0.00112 0.00244 0.00411 0.01145 Eigenvalues --- 0.01574 0.04627 0.05043 0.05167 0.05310 Eigenvalues --- 0.05420 0.05482 0.06032 0.06198 0.07169 Eigenvalues --- 0.11006 0.11246 0.11847 0.13571 0.13705 Eigenvalues --- 0.14264 0.14843 0.15822 0.15997 0.16293 Eigenvalues --- 0.16435 0.16653 0.19539 0.20405 0.21502 Eigenvalues --- 0.21735 0.22272 0.24700 0.28226 0.29195 Eigenvalues --- 0.34154 0.34267 0.34460 0.34547 0.34753 Eigenvalues --- 0.40589 0.42738 0.43069 0.51121 0.51226 Eigenvalues --- 0.51923 0.65843 0.68454 0.77062 0.99094 Eigenvalues --- 1.006221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34151 0.08205 0.32127 -1.28203 1.14303 DIIS coeff's: -0.84666 0.18429 -0.23342 0.38625 -0.09630 Cosine: 0.966 > 0.500 Length: 0.643 GDIIS step was calculated using 10 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00409217 RMS(Int)= 0.00005216 Iteration 2 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03154 -0.00000 -0.00016 0.00015 -0.00002 3.03153 R2 2.78690 -0.00000 0.00000 -0.00001 -0.00001 2.78689 R3 3.05801 -0.00001 0.00003 -0.00004 -0.00001 3.05800 R4 3.05765 -0.00001 0.00003 -0.00006 -0.00003 3.05761 R5 2.73954 0.00002 -0.00007 0.00004 -0.00003 2.73951 R6 2.88490 -0.00002 0.00004 0.00003 0.00006 2.88496 R7 2.06933 -0.00000 -0.00000 -0.00001 -0.00001 2.06933 R8 2.06961 -0.00000 0.00003 -0.00003 -0.00000 2.06960 R9 1.83524 0.00001 -0.00004 0.00001 -0.00004 1.83521 R10 1.83519 0.00001 -0.00004 0.00000 -0.00003 1.83516 R11 2.67796 -0.00002 -0.00008 0.00001 -0.00007 2.67788 R12 2.87727 -0.00005 -0.00012 0.00003 -0.00008 2.87719 R13 2.08202 0.00001 -0.00001 -0.00000 -0.00001 2.08201 R14 1.83543 -0.00000 -0.00001 0.00000 -0.00000 1.83543 R15 2.68134 -0.00005 -0.00023 0.00004 -0.00019 2.68115 R16 1.82982 0.00003 0.00017 0.00002 0.00019 1.83001 R17 2.08546 0.00005 0.00013 -0.00002 0.00011 2.08557 R18 2.07868 0.00001 0.00016 0.00003 0.00019 2.07887 A1 1.98079 -0.00001 0.00012 -0.00006 0.00006 1.98085 A2 1.81657 -0.00000 -0.00006 -0.00001 -0.00007 1.81650 A3 1.81950 0.00001 -0.00002 0.00003 0.00000 1.81950 A4 2.02700 0.00001 -0.00020 0.00013 -0.00007 2.02692 A5 2.02726 0.00000 -0.00018 0.00010 -0.00008 2.02718 A6 1.76343 -0.00001 0.00039 -0.00021 0.00017 1.76360 A7 2.12882 -0.00000 -0.00002 -0.00005 -0.00007 2.12875 A8 1.85371 -0.00001 -0.00005 0.00006 0.00001 1.85371 A9 1.90465 -0.00000 -0.00008 -0.00001 -0.00009 1.90456 A10 1.89954 0.00000 0.00010 -0.00004 0.00006 1.89961 A11 1.95198 0.00001 -0.00002 0.00005 0.00004 1.95202 A12 1.93487 0.00000 -0.00004 -0.00004 -0.00007 1.93480 A13 1.91725 -0.00000 0.00008 -0.00003 0.00006 1.91731 A14 1.90881 0.00000 -0.00018 0.00009 -0.00009 1.90872 A15 1.90956 0.00001 -0.00010 0.00008 -0.00002 1.90954 A16 1.92588 0.00000 -0.00011 0.00004 -0.00007 1.92581 A17 1.93773 -0.00003 -0.00020 -0.00000 -0.00020 1.93753 A18 1.89333 0.00000 0.00002 -0.00003 -0.00000 1.89332 A19 1.88714 0.00002 0.00023 -0.00001 0.00022 1.88736 A20 1.93580 -0.00001 0.00002 0.00000 0.00003 1.93583 A21 1.88384 0.00001 0.00003 -0.00000 0.00003 1.88387 A22 1.85960 -0.00001 -0.00006 -0.00002 -0.00008 1.85952 A23 1.88535 -0.00004 -0.00047 0.00006 -0.00042 1.88493 A24 1.88901 -0.00014 -0.00078 0.00008 -0.00070 1.88831 A25 1.90896 -0.00000 -0.00014 -0.00008 -0.00022 1.90874 A26 1.88651 0.00003 0.00013 -0.00003 0.00011 1.88662 A27 1.93859 0.00008 0.00070 0.00005 0.00075 1.93934 A28 1.95320 0.00004 -0.00004 -0.00001 -0.00005 1.95315 A29 1.88662 -0.00001 0.00011 -0.00002 0.00010 1.88672 D1 3.10946 0.00001 0.00041 0.00014 0.00056 3.11002 D2 -0.95410 0.00001 0.00019 0.00025 0.00045 -0.95365 D3 0.88734 0.00001 0.00059 0.00003 0.00061 0.88795 D4 -2.02336 -0.00000 -0.00236 0.00061 -0.00174 -2.02511 D5 0.16722 -0.00001 -0.00237 0.00061 -0.00177 0.16546 D6 2.37648 -0.00001 -0.00244 0.00066 -0.00178 2.37470 D7 2.02268 -0.00001 0.00151 -0.00103 0.00047 2.02315 D8 -0.17037 -0.00001 0.00148 -0.00104 0.00044 -0.16994 D9 -2.37946 -0.00001 0.00156 -0.00111 0.00045 -2.37901 D10 -3.09583 0.00003 0.00042 0.00117 0.00159 -3.09424 D11 1.08034 0.00002 0.00051 0.00107 0.00159 1.08193 D12 -1.01182 0.00002 0.00040 0.00114 0.00153 -1.01028 D13 0.99656 -0.00000 -0.00025 0.00011 -0.00014 0.99642 D14 3.08862 0.00000 -0.00016 0.00012 -0.00004 3.08857 D15 -1.12733 0.00000 -0.00022 0.00009 -0.00013 -1.12746 D16 3.07275 -0.00001 -0.00039 0.00016 -0.00023 3.07252 D17 -1.11838 0.00000 -0.00030 0.00017 -0.00013 -1.11851 D18 0.94886 -0.00000 -0.00036 0.00015 -0.00021 0.94865 D19 -1.06419 -0.00000 -0.00032 0.00014 -0.00018 -1.06437 D20 1.02786 0.00001 -0.00023 0.00015 -0.00008 1.02778 D21 3.09510 0.00000 -0.00029 0.00012 -0.00017 3.09494 D22 -0.99944 -0.00000 -0.00031 0.00034 0.00003 -0.99942 D23 -3.12176 0.00002 -0.00015 0.00032 0.00018 -3.12158 D24 1.09910 -0.00000 -0.00034 0.00034 -0.00001 1.09910 D25 2.85303 0.00000 -0.00028 0.00009 -0.00019 2.85284 D26 0.73873 -0.00001 -0.00057 0.00002 -0.00054 0.73819 D27 -1.31146 -0.00002 -0.00070 0.00011 -0.00060 -1.31205 D28 -1.31517 -0.00000 -0.00039 0.00013 -0.00026 -1.31543 D29 2.85371 -0.00001 -0.00068 0.00007 -0.00061 2.85310 D30 0.80353 -0.00002 -0.00081 0.00015 -0.00066 0.80286 D31 0.78007 0.00001 -0.00021 0.00013 -0.00009 0.77998 D32 -1.33423 0.00000 -0.00050 0.00006 -0.00044 -1.33467 D33 2.89877 -0.00001 -0.00064 0.00014 -0.00049 2.89827 D34 2.85162 0.00005 0.02374 0.00041 0.02414 2.87576 D35 -1.33572 0.00000 0.02349 0.00039 0.02388 -1.31184 D36 0.77464 0.00007 0.02409 0.00040 0.02449 0.79913 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.028403 0.001800 NO RMS Displacement 0.004093 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604215 0.000000 3 O 1.474759 2.575801 0.000000 4 C 2.671648 1.449686 3.927657 0.000000 5 O 1.618225 2.540677 2.626013 3.064182 0.000000 6 O 1.618019 2.543486 2.626044 3.034953 2.498011 7 C 3.926019 2.380738 4.929895 1.526656 4.444098 8 O 4.249794 2.751153 4.996313 2.417184 5.193103 9 O 6.284262 4.753828 7.294998 3.720929 6.594569 10 C 5.167634 3.747843 6.320808 2.513112 5.454153 11 H 2.943436 2.083461 4.276398 1.095040 2.716913 12 H 2.909201 2.080000 4.236471 1.095187 3.415681 13 H 2.145648 3.153214 2.628000 3.865484 0.971150 14 H 2.146012 3.155394 2.629224 3.828208 3.245190 15 H 4.187650 2.642490 5.031447 2.147277 4.550984 16 H 3.730512 2.314336 4.250162 2.534151 4.853944 17 H 7.069406 5.579977 8.141484 4.441742 7.341681 18 H 5.237404 3.991126 6.511640 2.617897 5.195331 19 H 5.408988 4.099978 6.591102 2.859696 5.841165 6 7 8 9 10 6 O 0.000000 7 C 4.393872 0.000000 8 O 4.575291 1.417074 0.000000 9 O 6.643838 2.383269 2.916367 0.000000 10 C 5.358016 1.522542 2.381082 1.418804 0.000000 11 H 3.416304 2.184895 3.373702 3.990646 2.817974 12 H 2.646915 2.172698 2.701416 4.116732 2.761913 13 H 3.243494 5.129829 5.862474 7.260412 6.213215 14 H 0.971124 5.060681 5.007598 7.326493 6.081039 15 H 4.995838 1.101751 2.082457 2.493755 2.136644 16 H 4.239512 1.932677 0.971267 3.757015 3.217545 17 H 7.282687 3.212804 3.652318 0.968398 1.949331 18 H 5.415396 2.156475 3.318594 2.087878 1.103637 19 H 5.284039 2.137472 2.503055 2.094732 1.100090 11 12 13 14 15 11 H 0.000000 12 H 1.792524 0.000000 13 H 3.485819 4.329965 0.000000 14 H 4.327449 3.402980 3.836113 0.000000 15 H 2.469916 3.067505 5.070597 5.675214 0.000000 16 H 3.524994 2.924758 5.429544 4.569333 2.326042 17 H 4.669830 4.674200 8.051541 7.966227 3.441486 18 H 2.483896 2.877851 5.953230 6.245051 2.575885 19 H 3.343524 2.679695 6.684938 5.928058 3.029087 16 17 18 19 16 H 0.000000 17 H 4.558561 0.000000 18 H 4.042475 2.428672 0.000000 19 H 3.409231 2.260399 1.783994 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028941 0.049987 -0.084896 2 8 0 -0.476881 0.328608 -0.379830 3 8 0 -2.933781 1.014561 -0.737413 4 6 0 0.572939 -0.484637 0.201633 5 8 0 -2.233342 -1.503952 -0.487567 6 8 0 -2.119053 -0.033364 1.528460 7 6 0 1.892474 0.131384 -0.256649 8 8 0 1.962809 1.491829 0.133660 9 8 0 4.240984 -0.255024 -0.379780 10 6 0 3.078594 -0.599734 0.357126 11 1 0 0.462156 -1.516648 -0.147355 12 1 0 0.484304 -0.449404 1.292659 13 1 0 -2.848857 -1.564248 -1.236325 14 1 0 -2.670132 0.694769 1.858939 15 1 0 1.962463 0.032262 -1.351698 16 1 0 1.188112 1.931136 -0.253915 17 1 0 5.014175 -0.515289 0.141979 18 1 0 2.894915 -1.687477 0.324075 19 1 0 3.157061 -0.298259 1.412187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8177413 0.4753912 0.4571792 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9847307622 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479163546 A.U. after 10 cycles Convg = 0.4003D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000056384 RMS 0.000013143 Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.21D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00050 0.00117 0.00246 0.00410 0.01080 Eigenvalues --- 0.01330 0.04633 0.05043 0.05138 0.05315 Eigenvalues --- 0.05399 0.05491 0.06036 0.06195 0.07176 Eigenvalues --- 0.10837 0.11259 0.11674 0.13599 0.13719 Eigenvalues --- 0.14264 0.14661 0.15924 0.15997 0.16304 Eigenvalues --- 0.16432 0.16664 0.19551 0.21084 0.21614 Eigenvalues --- 0.22025 0.22354 0.25339 0.28253 0.29501 Eigenvalues --- 0.34176 0.34277 0.34463 0.34559 0.34802 Eigenvalues --- 0.41576 0.42899 0.43383 0.50971 0.51219 Eigenvalues --- 0.51646 0.67619 0.69620 0.77063 0.99084 Eigenvalues --- 1.006891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.207 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.67516 0.08896 -1.09640 0.27151 -0.29920 DIIS coeff's: 0.90871 -0.46081 -0.14323 -0.56697 0.45566 DIIS coeff's: 0.19140 -0.03035 0.03553 -0.00570 -0.02429 Cosine: 0.589 > 0.500 Length: 1.146 GDIIS step was calculated using 15 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00366084 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03153 -0.00000 -0.00026 0.00002 -0.00024 3.03129 R2 2.78689 0.00001 0.00002 0.00001 0.00003 2.78692 R3 3.05800 0.00001 0.00007 -0.00000 0.00007 3.05807 R4 3.05761 0.00000 0.00004 -0.00001 0.00003 3.05764 R5 2.73951 0.00003 0.00014 -0.00000 0.00014 2.73965 R6 2.88496 -0.00001 -0.00002 0.00000 -0.00002 2.88494 R7 2.06933 -0.00000 -0.00001 -0.00001 -0.00002 2.06930 R8 2.06960 -0.00000 -0.00002 0.00001 -0.00000 2.06960 R9 1.83521 0.00002 -0.00003 0.00004 0.00001 1.83522 R10 1.83516 0.00002 -0.00004 0.00004 -0.00000 1.83516 R11 2.67788 -0.00001 0.00001 -0.00004 -0.00003 2.67785 R12 2.87719 -0.00002 -0.00004 0.00002 -0.00002 2.87717 R13 2.08201 0.00001 -0.00000 0.00001 0.00001 2.08201 R14 1.83543 0.00000 0.00002 -0.00001 0.00001 1.83543 R15 2.68115 -0.00003 -0.00004 -0.00004 -0.00008 2.68107 R16 1.83001 0.00001 0.00009 -0.00003 0.00006 1.83007 R17 2.08557 0.00002 0.00005 -0.00002 0.00003 2.08560 R18 2.07887 0.00000 0.00004 0.00002 0.00006 2.07892 A1 1.98085 -0.00000 0.00068 0.00008 0.00077 1.98162 A2 1.81650 -0.00001 -0.00064 0.00005 -0.00059 1.81591 A3 1.81950 -0.00000 -0.00056 0.00008 -0.00048 1.81902 A4 2.02692 0.00001 -0.00036 -0.00000 -0.00037 2.02656 A5 2.02718 0.00001 -0.00040 -0.00006 -0.00047 2.02671 A6 1.76360 -0.00000 0.00128 -0.00015 0.00112 1.76473 A7 2.12875 0.00001 -0.00002 0.00007 0.00005 2.12881 A8 1.85371 -0.00001 -0.00001 -0.00004 -0.00006 1.85366 A9 1.90456 0.00000 -0.00021 -0.00003 -0.00023 1.90432 A10 1.89961 0.00000 0.00013 -0.00001 0.00012 1.89973 A11 1.95202 0.00001 0.00002 0.00004 0.00007 1.95209 A12 1.93480 0.00000 -0.00004 0.00001 -0.00003 1.93477 A13 1.91731 -0.00000 0.00010 0.00002 0.00012 1.91743 A14 1.90872 0.00001 0.00006 -0.00004 0.00002 1.90874 A15 1.90954 0.00001 0.00009 -0.00007 0.00002 1.90956 A16 1.92581 0.00000 0.00005 -0.00003 0.00002 1.92583 A17 1.93753 -0.00002 -0.00008 -0.00003 -0.00011 1.93742 A18 1.89332 0.00000 -0.00000 0.00000 0.00000 1.89332 A19 1.88736 0.00001 0.00010 -0.00000 0.00010 1.88746 A20 1.93583 -0.00000 0.00002 0.00000 0.00002 1.93585 A21 1.88387 0.00000 -0.00008 0.00006 -0.00003 1.88384 A22 1.85952 -0.00001 -0.00007 0.00003 -0.00004 1.85948 A23 1.88493 -0.00002 -0.00012 -0.00003 -0.00015 1.88478 A24 1.88831 -0.00006 -0.00026 0.00002 -0.00024 1.88807 A25 1.90874 0.00000 -0.00007 0.00002 -0.00005 1.90869 A26 1.88662 0.00001 0.00007 -0.00001 0.00006 1.88668 A27 1.93934 0.00003 0.00020 -0.00002 0.00017 1.93952 A28 1.95315 0.00002 0.00000 0.00001 0.00001 1.95316 A29 1.88672 -0.00000 0.00005 -0.00001 0.00004 1.88676 D1 3.11002 0.00001 0.00099 -0.00004 0.00095 3.11097 D2 -0.95365 0.00001 0.00050 0.00004 0.00055 -0.95310 D3 0.88795 0.00000 0.00148 -0.00007 0.00141 0.88936 D4 -2.02511 -0.00001 -0.00732 -0.00002 -0.00733 -2.03244 D5 0.16546 -0.00001 -0.00716 0.00012 -0.00705 0.15841 D6 2.37470 -0.00000 -0.00694 -0.00007 -0.00701 2.36768 D7 2.02315 -0.00001 0.00653 -0.00047 0.00606 2.02921 D8 -0.16994 -0.00001 0.00634 -0.00059 0.00576 -0.16418 D9 -2.37901 -0.00002 0.00609 -0.00044 0.00566 -2.37335 D10 -3.09424 0.00002 0.00428 0.00049 0.00476 -3.08948 D11 1.08193 0.00002 0.00437 0.00047 0.00484 1.08677 D12 -1.01028 0.00002 0.00429 0.00047 0.00476 -1.00552 D13 0.99642 -0.00000 0.00021 -0.00006 0.00015 0.99657 D14 3.08857 0.00000 0.00031 -0.00010 0.00021 3.08879 D15 -1.12746 -0.00000 0.00016 -0.00004 0.00012 -1.12734 D16 3.07252 -0.00000 -0.00004 -0.00009 -0.00013 3.07239 D17 -1.11851 -0.00000 0.00006 -0.00013 -0.00007 -1.11857 D18 0.94865 -0.00000 -0.00009 -0.00007 -0.00016 0.94848 D19 -1.06437 0.00000 0.00008 -0.00003 0.00005 -1.06432 D20 1.02778 0.00000 0.00019 -0.00007 0.00012 1.02790 D21 3.09494 0.00000 0.00003 -0.00001 0.00002 3.09496 D22 -0.99942 -0.00000 0.00011 0.00025 0.00037 -0.99905 D23 -3.12158 0.00001 0.00012 0.00031 0.00043 -3.12115 D24 1.09910 0.00000 0.00015 0.00024 0.00039 1.09949 D25 2.85284 -0.00000 -0.00033 0.00026 -0.00007 2.85277 D26 0.73819 -0.00000 -0.00037 0.00027 -0.00010 0.73809 D27 -1.31205 -0.00001 -0.00043 0.00027 -0.00016 -1.31221 D28 -1.31543 -0.00000 -0.00025 0.00020 -0.00005 -1.31548 D29 2.85310 -0.00000 -0.00030 0.00021 -0.00009 2.85302 D30 0.80286 -0.00001 -0.00036 0.00021 -0.00014 0.80272 D31 0.77998 0.00000 -0.00022 0.00024 0.00001 0.77999 D32 -1.33467 0.00000 -0.00027 0.00024 -0.00002 -1.33469 D33 2.89827 -0.00000 -0.00033 0.00025 -0.00008 2.89820 D34 2.87576 0.00002 0.00651 0.00009 0.00660 2.88236 D35 -1.31184 -0.00000 0.00638 0.00011 0.00649 -1.30535 D36 0.79913 0.00003 0.00658 0.00009 0.00668 0.80580 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.016433 0.001800 NO RMS Displacement 0.003660 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604089 0.000000 3 O 1.474776 2.576352 0.000000 4 C 2.671641 1.449760 3.928167 0.000000 5 O 1.618262 2.540023 2.625760 3.063133 0.000000 6 O 1.618036 2.542921 2.625691 3.034996 2.499207 7 C 3.925794 2.380737 4.930395 1.526644 4.444926 8 O 4.247852 2.751207 4.995989 2.417172 5.192283 9 O 6.284068 4.753549 7.295367 3.720659 6.596121 10 C 5.167313 3.747803 6.321177 2.512995 5.454347 11 H 2.945299 2.083346 4.277495 1.095027 2.717984 12 H 2.907391 2.080151 4.236143 1.095185 3.411045 13 H 2.145698 3.155594 2.627100 3.867508 0.971154 14 H 2.146039 3.157333 2.628266 3.831077 3.244477 15 H 4.188770 2.642406 5.032646 2.147270 4.554621 16 H 3.728145 2.314170 4.249565 2.533946 4.853114 17 H 7.069290 5.580265 8.142423 4.441496 7.341601 18 H 5.237805 3.990934 6.512203 2.617660 5.195909 19 H 5.407662 4.100118 6.591010 2.859709 5.839322 6 7 8 9 10 6 O 0.000000 7 C 4.391307 0.000000 8 O 4.568640 1.417056 0.000000 9 O 6.641079 2.383020 2.916221 0.000000 10 C 5.355851 1.522531 2.381144 1.418763 0.000000 11 H 3.420686 2.184921 3.373700 3.990436 2.817918 12 H 2.644751 2.172663 2.701357 4.116513 2.761798 13 H 3.242350 5.135324 5.866220 7.267360 6.217746 14 H 0.971124 5.061067 5.004577 7.326472 6.081947 15 H 4.994945 1.101755 2.082457 2.493432 2.136617 16 H 4.232091 1.932633 0.971270 3.756944 3.217565 17 H 7.280548 3.213288 3.655136 0.968431 1.949216 18 H 5.415755 2.156437 3.318612 2.087978 1.103654 19 H 5.280130 2.137528 2.503157 2.094727 1.100119 11 12 13 14 15 11 H 0.000000 12 H 1.792589 0.000000 13 H 3.489387 4.327237 0.000000 14 H 4.332978 3.405224 3.831868 0.000000 15 H 2.469902 3.067482 5.080025 5.676296 0.000000 16 H 3.524803 2.924425 5.433292 4.565219 2.326154 17 H 4.668237 4.674659 8.056364 7.967539 3.440858 18 H 2.483711 2.877645 5.957606 6.247886 2.575832 19 H 3.343610 2.679692 6.686654 5.927984 3.029118 16 17 18 19 16 H 0.000000 17 H 4.561151 0.000000 18 H 4.042393 2.426239 0.000000 19 H 3.409243 2.262265 1.784060 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028649 0.049791 -0.084968 2 8 0 -0.476895 0.325693 -0.383362 3 8 0 -2.934513 1.011353 -0.740540 4 6 0 0.573133 -0.486250 0.199727 5 8 0 -2.234065 -1.505868 -0.480566 6 8 0 -2.115967 -0.024731 1.528991 7 6 0 1.892515 0.130875 -0.257469 8 8 0 1.961140 1.491531 0.132343 9 8 0 4.241246 -0.253397 -0.378228 10 6 0 3.078617 -0.598986 0.357808 11 1 0 0.463593 -1.518459 -0.149025 12 1 0 0.483367 -0.450596 1.290645 13 1 0 -2.855700 -1.569683 -1.223963 14 1 0 -2.670448 0.702338 1.856104 15 1 0 1.963725 0.031346 -1.352406 16 1 0 1.186212 1.929820 -0.255929 17 1 0 5.014136 -0.518231 0.141736 18 1 0 2.895822 -1.686902 0.325012 19 1 0 3.155860 -0.296980 1.412838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8188568 0.4754700 0.4572580 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0152236248 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479164306 A.U. after 8 cycles Convg = 0.7136D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000032630 RMS 0.000009341 Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.08D+00 RLast= 2.15D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00056 0.00129 0.00246 0.00410 0.00720 Eigenvalues --- 0.01178 0.04630 0.05041 0.05093 0.05318 Eigenvalues --- 0.05413 0.05474 0.06049 0.06197 0.07182 Eigenvalues --- 0.10890 0.11275 0.11621 0.13605 0.13722 Eigenvalues --- 0.14267 0.14540 0.15993 0.16088 0.16317 Eigenvalues --- 0.16446 0.16683 0.19533 0.21154 0.21610 Eigenvalues --- 0.22240 0.22542 0.24863 0.28239 0.29368 Eigenvalues --- 0.34169 0.34282 0.34460 0.34550 0.34788 Eigenvalues --- 0.41790 0.42995 0.44003 0.50061 0.51209 Eigenvalues --- 0.51432 0.67101 0.70644 0.77061 0.99071 Eigenvalues --- 1.007091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.22097 -1.71343 0.54806 0.97617 -0.52419 DIIS coeff's: -0.52380 -0.27807 0.33366 0.22085 0.34474 DIIS coeff's: -1.03213 0.28409 0.16306 0.04182 -0.05232 DIIS coeff's: -0.01219 0.00274 Cosine: 0.779 > 0.500 Length: 2.549 GDIIS step was calculated using 17 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00474006 RMS(Int)= 0.00005881 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03129 0.00000 0.00011 -0.00002 0.00009 3.03138 R2 2.78692 0.00000 -0.00001 0.00001 -0.00000 2.78692 R3 3.05807 0.00001 -0.00004 0.00001 -0.00003 3.05805 R4 3.05764 0.00002 -0.00007 0.00003 -0.00004 3.05760 R5 2.73965 0.00001 0.00006 -0.00002 0.00004 2.73969 R6 2.88494 -0.00000 0.00007 -0.00000 0.00006 2.88500 R7 2.06930 -0.00000 -0.00002 0.00001 -0.00001 2.06929 R8 2.06960 -0.00000 0.00000 -0.00000 0.00000 2.06960 R9 1.83522 0.00002 -0.00002 0.00002 0.00000 1.83522 R10 1.83516 0.00002 -0.00001 0.00002 0.00001 1.83517 R11 2.67785 -0.00001 -0.00004 -0.00004 -0.00009 2.67776 R12 2.87717 -0.00001 -0.00009 -0.00002 -0.00011 2.87706 R13 2.08201 0.00000 0.00000 -0.00001 -0.00000 2.08201 R14 1.83543 0.00000 0.00001 -0.00000 0.00001 1.83544 R15 2.68107 -0.00001 -0.00020 -0.00002 -0.00022 2.68085 R16 1.83007 -0.00000 0.00018 -0.00000 0.00018 1.83024 R17 2.08560 0.00001 0.00015 -0.00003 0.00012 2.08572 R18 2.07892 0.00000 0.00017 0.00002 0.00019 2.07912 A1 1.98162 -0.00003 -0.00025 0.00002 -0.00024 1.98138 A2 1.81591 0.00001 0.00001 0.00005 0.00005 1.81596 A3 1.81902 0.00002 0.00017 0.00008 0.00024 1.81926 A4 2.02656 0.00002 0.00010 0.00001 0.00011 2.02667 A5 2.02671 0.00001 0.00008 -0.00004 0.00004 2.02675 A6 1.76473 -0.00003 -0.00009 -0.00010 -0.00018 1.76454 A7 2.12881 0.00001 -0.00016 0.00004 -0.00012 2.12869 A8 1.85366 -0.00000 -0.00005 0.00002 -0.00003 1.85362 A9 1.90432 -0.00000 -0.00018 0.00001 -0.00017 1.90416 A10 1.89973 -0.00000 0.00010 0.00001 0.00011 1.89984 A11 1.95209 0.00000 0.00008 0.00000 0.00008 1.95217 A12 1.93477 0.00000 -0.00001 -0.00004 -0.00005 1.93471 A13 1.91743 -0.00000 0.00005 0.00000 0.00006 1.91749 A14 1.90874 -0.00000 -0.00010 -0.00003 -0.00013 1.90861 A15 1.90956 0.00000 0.00002 -0.00006 -0.00004 1.90952 A16 1.92583 0.00000 -0.00005 0.00001 -0.00004 1.92579 A17 1.93742 -0.00001 -0.00024 -0.00003 -0.00027 1.93715 A18 1.89332 0.00000 0.00004 -0.00000 0.00003 1.89336 A19 1.88746 0.00000 0.00029 -0.00004 0.00025 1.88771 A20 1.93585 -0.00000 0.00004 0.00001 0.00005 1.93589 A21 1.88384 0.00000 -0.00009 0.00006 -0.00002 1.88382 A22 1.85948 -0.00001 -0.00013 -0.00002 -0.00015 1.85933 A23 1.88478 -0.00000 -0.00039 -0.00005 -0.00044 1.88433 A24 1.88807 -0.00002 -0.00078 0.00004 -0.00074 1.88732 A25 1.90869 -0.00000 -0.00018 -0.00007 -0.00025 1.90844 A26 1.88668 0.00000 0.00008 0.00002 0.00009 1.88677 A27 1.93952 0.00001 0.00079 0.00001 0.00080 1.94031 A28 1.95316 0.00001 -0.00003 0.00000 -0.00003 1.95314 A29 1.88676 -0.00000 0.00011 -0.00000 0.00010 1.88686 D1 3.11097 0.00000 0.00090 -0.00008 0.00082 3.11179 D2 -0.95310 0.00001 0.00087 -0.00003 0.00084 -0.95225 D3 0.88936 -0.00001 0.00084 -0.00009 0.00074 0.89010 D4 -2.03244 0.00000 0.00003 -0.00008 -0.00004 -2.03248 D5 0.15841 -0.00002 -0.00022 -0.00001 -0.00023 0.15818 D6 2.36768 -0.00001 -0.00011 -0.00014 -0.00026 2.36743 D7 2.02921 -0.00002 -0.00202 -0.00050 -0.00252 2.02669 D8 -0.16418 -0.00001 -0.00188 -0.00055 -0.00243 -0.16661 D9 -2.37335 -0.00002 -0.00200 -0.00045 -0.00245 -2.37580 D10 -3.08948 0.00001 0.00378 0.00040 0.00417 -3.08530 D11 1.08677 0.00001 0.00381 0.00038 0.00419 1.09096 D12 -1.00552 0.00001 0.00379 0.00036 0.00415 -1.00137 D13 0.99657 0.00000 -0.00036 0.00008 -0.00027 0.99630 D14 3.08879 0.00000 -0.00018 0.00001 -0.00016 3.08862 D15 -1.12734 -0.00000 -0.00040 0.00007 -0.00033 -1.12767 D16 3.07239 -0.00000 -0.00056 0.00011 -0.00045 3.07194 D17 -1.11857 -0.00000 -0.00038 0.00004 -0.00034 -1.11891 D18 0.94848 -0.00000 -0.00061 0.00010 -0.00051 0.94797 D19 -1.06432 0.00000 -0.00044 0.00009 -0.00036 -1.06467 D20 1.02790 0.00000 -0.00026 0.00002 -0.00025 1.02765 D21 3.09496 0.00000 -0.00049 0.00007 -0.00042 3.09454 D22 -0.99905 -0.00000 0.00051 0.00006 0.00057 -0.99848 D23 -3.12115 0.00001 0.00065 0.00012 0.00077 -3.12038 D24 1.09949 0.00000 0.00056 0.00006 0.00062 1.10011 D25 2.85277 0.00000 -0.00027 0.00014 -0.00013 2.85264 D26 0.73809 -0.00000 -0.00065 0.00015 -0.00050 0.73759 D27 -1.31221 -0.00000 -0.00072 0.00018 -0.00054 -1.31275 D28 -1.31548 0.00000 -0.00029 0.00011 -0.00018 -1.31566 D29 2.85302 -0.00000 -0.00066 0.00011 -0.00055 2.85247 D30 0.80272 -0.00000 -0.00073 0.00014 -0.00059 0.80213 D31 0.77999 0.00000 -0.00012 0.00013 0.00001 0.78000 D32 -1.33469 -0.00000 -0.00050 0.00013 -0.00037 -1.33506 D33 2.89820 -0.00000 -0.00057 0.00016 -0.00040 2.89779 D34 2.88236 0.00001 0.02539 0.00009 0.02548 2.90784 D35 -1.30535 -0.00000 0.02514 0.00004 0.02518 -1.28017 D36 0.80580 0.00001 0.02581 0.00004 0.02586 0.83166 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.026591 0.001800 NO RMS Displacement 0.004739 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604138 0.000000 3 O 1.474775 2.576195 0.000000 4 C 2.671616 1.449782 3.928036 0.000000 5 O 1.618248 2.540102 2.625836 3.062697 0.000000 6 O 1.618012 2.543182 2.625701 3.035607 2.498989 7 C 3.925710 2.380752 4.930150 1.526678 4.446358 8 O 4.246069 2.750995 4.994622 2.417133 5.191965 9 O 6.283453 4.752780 7.294454 3.719941 6.597738 10 C 5.166881 3.747624 6.320707 2.512743 5.454970 11 H 2.946863 2.083241 4.278021 1.095020 2.719468 12 H 2.905729 2.080249 4.235395 1.095186 3.407100 13 H 2.145596 3.155620 2.627075 3.866997 0.971156 14 H 2.145992 3.156537 2.628433 3.830686 3.245036 15 H 4.190122 2.642607 5.033287 2.147323 4.558823 16 H 3.725811 2.313529 4.247724 2.533522 4.852521 17 H 7.069463 5.581367 8.143870 4.440738 7.338591 18 H 5.237568 3.990322 6.511676 2.616893 5.196451 19 H 5.406395 4.100129 6.590133 2.859812 5.838195 6 7 8 9 10 6 O 0.000000 7 C 4.389910 0.000000 8 O 4.563916 1.417009 0.000000 9 O 6.638876 2.382242 2.915709 0.000000 10 C 5.354319 1.522473 2.381272 1.418647 0.000000 11 H 3.424622 2.185005 3.373680 3.989888 2.817847 12 H 2.643500 2.172654 2.701435 4.115797 2.761339 13 H 3.242023 5.137273 5.866827 7.269774 6.218860 14 H 0.971129 5.057711 4.997229 7.321931 6.078629 15 H 4.995071 1.101753 2.082448 2.492452 2.136547 16 H 4.226627 1.932494 0.971273 3.756481 3.217569 17 H 7.281214 3.215160 3.665854 0.968523 1.948884 18 H 5.415612 2.156252 3.318559 2.088484 1.103716 19 H 5.277252 2.137621 2.503240 2.094688 1.100222 11 12 13 14 15 11 H 0.000000 12 H 1.792619 0.000000 13 H 3.489890 4.323548 0.000000 14 H 4.336072 3.403818 3.832502 0.000000 15 H 2.469853 3.067490 5.084886 5.674283 0.000000 16 H 3.524340 2.924119 5.433710 4.557000 2.326265 17 H 4.662248 4.676454 8.053321 7.967986 3.438435 18 H 2.483139 2.876523 5.958285 6.246449 2.575755 19 H 3.344023 2.679590 6.686054 5.923399 3.029164 16 17 18 19 16 H 0.000000 17 H 4.570754 0.000000 18 H 4.042070 2.417038 0.000000 19 H 3.409181 2.269687 1.784259 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028382 0.049582 -0.084999 2 8 0 -0.476804 0.323779 -0.386130 3 8 0 -2.934281 1.009719 -0.742605 4 6 0 0.573375 -0.487607 0.197518 5 8 0 -2.235128 -1.507188 -0.475445 6 8 0 -2.114157 -0.020055 1.529237 7 6 0 1.892672 0.131114 -0.257879 8 8 0 1.959384 1.491611 0.132647 9 8 0 4.241114 -0.250741 -0.376543 10 6 0 3.078521 -0.598122 0.358483 11 1 0 0.465030 -1.519617 -0.152176 12 1 0 0.482526 -0.452851 1.288376 13 1 0 -2.857742 -1.572875 -1.217860 14 1 0 -2.666078 0.709644 1.854832 15 1 0 1.965310 0.032127 -1.352769 16 1 0 1.184116 1.929024 -0.255942 17 1 0 5.013388 -0.536082 0.133566 18 1 0 2.896155 -1.686159 0.325187 19 1 0 3.154597 -0.296256 1.413744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8191105 0.4755946 0.4573569 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0497587361 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479163892 A.U. after 10 cycles Convg = 0.3690D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000096416 RMS 0.000018071 Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.41D-01 RLast= 4.51D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00055 0.00134 0.00248 0.00408 0.00572 Eigenvalues --- 0.01137 0.04632 0.05040 0.05070 0.05321 Eigenvalues --- 0.05374 0.05468 0.06053 0.06199 0.07182 Eigenvalues --- 0.10836 0.11306 0.11497 0.13604 0.13722 Eigenvalues --- 0.14267 0.14399 0.15993 0.16065 0.16313 Eigenvalues --- 0.16436 0.16676 0.19539 0.20901 0.21599 Eigenvalues --- 0.22259 0.23170 0.24972 0.28240 0.29503 Eigenvalues --- 0.34151 0.34282 0.34459 0.34553 0.34838 Eigenvalues --- 0.42055 0.43038 0.44338 0.49254 0.51214 Eigenvalues --- 0.51382 0.67036 0.70121 0.77061 0.99081 Eigenvalues --- 1.007771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.37735 -0.53719 -0.65581 0.67828 0.22521 DIIS coeff's: -0.42321 0.38377 -0.14192 0.27309 -0.25909 DIIS coeff's: -0.09570 0.15040 0.01942 0.01468 -0.00084 DIIS coeff's: 0.00222 -0.00938 -0.00129 Cosine: 0.944 > 0.500 Length: 1.406 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00411024 RMS(Int)= 0.00004813 Iteration 2 RMS(Cart)= 0.00004643 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03138 -0.00000 0.00021 -0.00002 0.00019 3.03157 R2 2.78692 0.00000 -0.00001 -0.00000 -0.00001 2.78691 R3 3.05805 0.00001 -0.00010 0.00001 -0.00009 3.05796 R4 3.05760 0.00003 -0.00009 0.00003 -0.00006 3.05754 R5 2.73969 -0.00000 0.00002 -0.00002 -0.00000 2.73969 R6 2.88500 0.00001 -0.00005 -0.00001 -0.00005 2.88495 R7 2.06929 0.00000 0.00001 -0.00001 0.00001 2.06929 R8 2.06960 -0.00000 0.00001 -0.00001 0.00000 2.06961 R9 1.83522 0.00002 0.00002 0.00000 0.00002 1.83524 R10 1.83517 0.00002 0.00001 0.00000 0.00002 1.83518 R11 2.67776 0.00000 0.00007 -0.00001 0.00006 2.67782 R12 2.87706 0.00004 0.00011 -0.00000 0.00011 2.87716 R13 2.08201 -0.00001 0.00001 -0.00000 0.00001 2.08202 R14 1.83544 0.00000 0.00001 -0.00000 0.00001 1.83545 R15 2.68085 0.00003 0.00021 -0.00000 0.00021 2.68106 R16 1.83024 -0.00002 -0.00018 -0.00000 -0.00018 1.83006 R17 2.08572 -0.00003 -0.00009 -0.00002 -0.00011 2.08561 R18 2.07912 -0.00000 -0.00019 0.00001 -0.00018 2.07894 A1 1.98138 -0.00001 -0.00048 0.00005 -0.00043 1.98096 A2 1.81596 0.00000 0.00026 0.00003 0.00028 1.81624 A3 1.81926 0.00000 0.00023 0.00004 0.00027 1.81953 A4 2.02667 0.00002 0.00031 0.00001 0.00032 2.02698 A5 2.02675 0.00001 0.00030 -0.00003 0.00027 2.02702 A6 1.76454 -0.00003 -0.00062 -0.00010 -0.00072 1.76382 A7 2.12869 0.00002 -0.00002 0.00001 -0.00001 2.12868 A8 1.85362 0.00001 0.00004 0.00001 0.00005 1.85368 A9 1.90416 -0.00000 0.00006 -0.00003 0.00004 1.90419 A10 1.89984 -0.00000 -0.00001 0.00002 0.00001 1.89985 A11 1.95217 -0.00000 -0.00005 0.00002 -0.00004 1.95213 A12 1.93471 -0.00000 0.00007 -0.00002 0.00005 1.93476 A13 1.91749 -0.00000 -0.00010 -0.00000 -0.00010 1.91739 A14 1.90861 0.00001 0.00016 0.00001 0.00017 1.90878 A15 1.90952 0.00001 0.00013 -0.00002 0.00011 1.90963 A16 1.92579 -0.00000 0.00005 -0.00001 0.00004 1.92583 A17 1.93715 0.00001 0.00021 -0.00002 0.00019 1.93734 A18 1.89336 0.00000 0.00002 -0.00001 0.00001 1.89337 A19 1.88771 -0.00001 -0.00020 0.00002 -0.00018 1.88753 A20 1.93589 0.00000 -0.00005 -0.00002 -0.00007 1.93583 A21 1.88382 -0.00000 -0.00004 0.00005 0.00001 1.88382 A22 1.85933 0.00001 -0.00000 0.00004 0.00004 1.85937 A23 1.88433 0.00003 0.00045 0.00001 0.00046 1.88479 A24 1.88732 0.00010 0.00070 0.00003 0.00072 1.88805 A25 1.90844 -0.00001 0.00022 -0.00003 0.00019 1.90863 A26 1.88677 -0.00002 -0.00010 0.00001 -0.00010 1.88667 A27 1.94031 -0.00005 -0.00072 -0.00000 -0.00072 1.93960 A28 1.95314 -0.00003 0.00003 -0.00001 0.00002 1.95316 A29 1.88686 0.00001 -0.00011 0.00001 -0.00010 1.88676 D1 3.11179 -0.00001 -0.00045 -0.00005 -0.00050 3.11129 D2 -0.95225 0.00001 -0.00018 0.00001 -0.00017 -0.95242 D3 0.89010 -0.00002 -0.00069 -0.00008 -0.00077 0.88933 D4 -2.03248 -0.00001 0.00454 -0.00014 0.00440 -2.02808 D5 0.15818 -0.00001 0.00432 -0.00004 0.00428 0.16245 D6 2.36743 -0.00001 0.00442 -0.00015 0.00427 2.37170 D7 2.02669 -0.00002 -0.00386 -0.00044 -0.00430 2.02239 D8 -0.16661 -0.00002 -0.00362 -0.00052 -0.00414 -0.17075 D9 -2.37580 -0.00002 -0.00372 -0.00044 -0.00416 -2.37996 D10 -3.08530 0.00000 -0.00036 0.00028 -0.00007 -3.08537 D11 1.09096 0.00000 -0.00035 0.00027 -0.00008 1.09088 D12 -1.00137 0.00000 -0.00026 0.00028 0.00002 -1.00136 D13 0.99630 0.00000 0.00007 -0.00002 0.00005 0.99635 D14 3.08862 -0.00000 -0.00000 -0.00002 -0.00002 3.08860 D15 -1.12767 0.00000 0.00008 0.00002 0.00010 -1.12757 D16 3.07194 0.00000 0.00014 -0.00003 0.00011 3.07205 D17 -1.11891 -0.00000 0.00007 -0.00004 0.00003 -1.11888 D18 0.94797 0.00000 0.00015 0.00001 0.00016 0.94813 D19 -1.06467 -0.00000 0.00003 -0.00004 -0.00001 -1.06469 D20 1.02765 -0.00000 -0.00005 -0.00004 -0.00009 1.02756 D21 3.09454 -0.00000 0.00004 -0.00000 0.00004 3.09458 D22 -0.99848 0.00000 0.00030 -0.00016 0.00015 -0.99833 D23 -3.12038 -0.00001 0.00014 -0.00013 0.00001 -3.12038 D24 1.10011 0.00000 0.00034 -0.00019 0.00015 1.10025 D25 2.85264 -0.00000 0.00013 0.00001 0.00014 2.85278 D26 0.73759 0.00000 0.00045 0.00001 0.00046 0.73805 D27 -1.31275 0.00001 0.00052 0.00002 0.00053 -1.31222 D28 -1.31566 -0.00000 0.00020 -0.00001 0.00019 -1.31547 D29 2.85247 0.00000 0.00052 -0.00001 0.00051 2.85298 D30 0.80213 0.00001 0.00058 -0.00000 0.00058 0.80271 D31 0.78000 -0.00001 0.00001 0.00001 0.00001 0.78001 D32 -1.33506 -0.00000 0.00033 0.00001 0.00034 -1.33472 D33 2.89779 0.00001 0.00039 0.00001 0.00040 2.89820 D34 2.90784 -0.00003 -0.02327 0.00006 -0.02321 2.88463 D35 -1.28017 -0.00000 -0.02299 0.00004 -0.02296 -1.30312 D36 0.83166 -0.00005 -0.02361 0.00004 -0.02357 0.80809 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.029894 0.001800 NO RMS Displacement 0.004109 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604238 0.000000 3 O 1.474770 2.575917 0.000000 4 C 2.671698 1.449781 3.927827 0.000000 5 O 1.618201 2.540421 2.626049 3.063209 0.000000 6 O 1.617979 2.543499 2.625891 3.035648 2.498186 7 C 3.925818 2.380775 4.929848 1.526650 4.446820 8 O 4.246313 2.751117 4.994252 2.417169 5.192472 9 O 6.284305 4.753584 7.294967 3.720604 6.598962 10 C 5.167150 3.747788 6.320578 2.512929 5.455698 11 H 2.946928 2.083268 4.278042 1.095023 2.720048 12 H 2.905793 2.080256 4.235125 1.095188 3.407567 13 H 2.145678 3.154229 2.627884 3.865699 0.971166 14 H 2.146044 3.155151 2.629152 3.828777 3.245679 15 H 4.190196 2.642598 5.033021 2.147312 4.559239 16 H 3.726043 2.313649 4.247297 2.533539 4.852967 17 H 7.069340 5.580447 8.142078 4.441435 7.343475 18 H 5.238267 3.990850 6.512077 2.617494 5.197661 19 H 5.406344 4.100020 6.589670 2.859635 5.838522 6 7 8 9 10 6 O 0.000000 7 C 4.390228 0.000000 8 O 4.564757 1.417041 0.000000 9 O 6.639729 2.382999 2.916248 0.000000 10 C 5.354670 1.522530 2.381190 1.418756 0.000000 11 H 3.424213 2.184957 3.373702 3.990488 2.818013 12 H 2.643583 2.172666 2.701517 4.116313 2.761557 13 H 3.242742 5.135353 5.865319 7.268363 6.217314 14 H 0.971137 5.055511 4.994827 7.320130 6.076405 15 H 4.995288 1.101760 2.082436 2.493400 2.136607 16 H 4.227520 1.932550 0.971276 3.757180 3.217550 17 H 7.279159 3.213513 3.656186 0.968426 1.949216 18 H 5.416196 2.156396 3.318613 2.088031 1.103659 19 H 5.277376 2.137530 2.503220 2.094723 1.100127 11 12 13 14 15 11 H 0.000000 12 H 1.792560 0.000000 13 H 3.488404 4.323092 0.000000 14 H 4.334679 3.401485 3.835496 0.000000 15 H 2.469865 3.067508 5.082323 5.672421 0.000000 16 H 3.524399 2.924125 5.432232 4.554756 2.326328 17 H 4.667838 4.674645 8.056450 7.961308 3.440702 18 H 2.483741 2.877213 5.957219 6.245010 2.575788 19 H 3.343748 2.679442 6.684627 5.920611 3.029117 16 17 18 19 16 H 0.000000 17 H 4.562263 0.000000 18 H 4.042243 2.425466 0.000000 19 H 3.409116 2.262953 1.784072 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028598 0.049861 -0.084835 2 8 0 -0.476911 0.323980 -0.386011 3 8 0 -2.933875 1.011242 -0.741468 4 6 0 0.573188 -0.487940 0.197035 5 8 0 -2.236157 -1.506497 -0.476298 6 8 0 -2.114410 -0.021973 1.529269 7 6 0 1.892559 0.130680 -0.258189 8 8 0 1.959747 1.490966 0.133108 9 8 0 4.241664 -0.251802 -0.376906 10 6 0 3.078525 -0.599017 0.357542 11 1 0 0.464598 -1.519754 -0.153172 12 1 0 0.482469 -0.453832 1.287926 13 1 0 -2.855882 -1.571302 -1.221217 14 1 0 -2.662888 0.709716 1.856240 15 1 0 1.964996 0.032363 -1.353159 16 1 0 1.184485 1.928838 -0.254983 17 1 0 5.014184 -0.518517 0.142638 18 1 0 2.896445 -1.687017 0.323390 19 1 0 3.154455 -0.298084 1.412982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8192528 0.4755297 0.4572965 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0320304387 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479164726 A.U. after 9 cycles Convg = 0.8931D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000032845 RMS 0.000007547 Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 4.17D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00044 0.00136 0.00199 0.00252 0.00408 Eigenvalues --- 0.01144 0.04480 0.04633 0.05046 0.05174 Eigenvalues --- 0.05323 0.05461 0.06040 0.06201 0.07184 Eigenvalues --- 0.10876 0.11321 0.11496 0.13601 0.13726 Eigenvalues --- 0.14265 0.14345 0.15911 0.15999 0.16326 Eigenvalues --- 0.16425 0.16658 0.19528 0.20472 0.21555 Eigenvalues --- 0.22181 0.22981 0.25125 0.28223 0.29666 Eigenvalues --- 0.34127 0.34268 0.34459 0.34544 0.34868 Eigenvalues --- 0.41196 0.43038 0.43092 0.49300 0.51246 Eigenvalues --- 0.51386 0.64867 0.68589 0.77059 0.99009 Eigenvalues --- 1.006461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.448 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.05687 -0.66216 -0.06880 -0.26447 0.27104 DIIS coeff's: -0.18372 0.33594 -0.69712 0.46469 -0.42400 DIIS coeff's: 0.28498 0.14897 -0.42285 0.12022 0.04344 DIIS coeff's: 0.02887 -0.03191 Cosine: 0.937 > 0.500 Length: 1.594 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00285165 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03157 -0.00001 0.00029 -0.00004 0.00025 3.03182 R2 2.78691 -0.00000 -0.00001 -0.00000 -0.00002 2.78689 R3 3.05796 0.00001 -0.00007 -0.00001 -0.00008 3.05788 R4 3.05754 0.00003 -0.00007 0.00002 -0.00004 3.05749 R5 2.73969 -0.00001 0.00004 -0.00004 -0.00000 2.73968 R6 2.88495 0.00000 0.00002 0.00002 0.00004 2.88499 R7 2.06929 0.00000 -0.00001 0.00000 -0.00000 2.06929 R8 2.06961 -0.00000 0.00000 0.00000 0.00000 2.06961 R9 1.83524 0.00001 0.00004 0.00000 0.00004 1.83528 R10 1.83518 0.00001 0.00004 0.00000 0.00004 1.83523 R11 2.67782 -0.00000 -0.00002 -0.00002 -0.00004 2.67778 R12 2.87716 -0.00001 -0.00004 -0.00000 -0.00004 2.87712 R13 2.08202 0.00000 0.00001 -0.00001 0.00000 2.08203 R14 1.83545 -0.00000 0.00001 -0.00001 0.00000 1.83545 R15 2.68106 -0.00001 -0.00008 -0.00002 -0.00010 2.68096 R16 1.83006 0.00001 0.00005 0.00002 0.00007 1.83013 R17 2.08561 0.00001 0.00005 -0.00000 0.00004 2.08566 R18 2.07894 0.00000 0.00006 0.00001 0.00007 2.07901 A1 1.98096 -0.00001 -0.00066 -0.00001 -0.00067 1.98029 A2 1.81624 0.00000 0.00033 -0.00001 0.00033 1.81657 A3 1.81953 0.00001 0.00048 0.00003 0.00050 1.82003 A4 2.02698 0.00001 0.00041 0.00004 0.00045 2.02744 A5 2.02702 0.00001 0.00035 0.00001 0.00036 2.02739 A6 1.76382 -0.00002 -0.00091 -0.00007 -0.00098 1.76285 A7 2.12868 0.00001 -0.00015 0.00005 -0.00011 2.12858 A8 1.85368 -0.00000 -0.00001 0.00004 0.00003 1.85370 A9 1.90419 0.00000 -0.00009 0.00001 -0.00008 1.90411 A10 1.89985 0.00000 0.00010 0.00001 0.00012 1.89997 A11 1.95213 0.00000 0.00004 -0.00001 0.00003 1.95217 A12 1.93476 -0.00000 0.00001 -0.00003 -0.00002 1.93474 A13 1.91739 -0.00000 -0.00005 -0.00002 -0.00007 1.91732 A14 1.90878 0.00000 0.00001 0.00005 0.00006 1.90884 A15 1.90963 0.00000 0.00006 0.00004 0.00010 1.90972 A16 1.92583 0.00000 0.00001 -0.00002 -0.00001 1.92582 A17 1.93734 -0.00000 -0.00013 -0.00000 -0.00013 1.93720 A18 1.89337 0.00000 0.00003 0.00002 0.00005 1.89342 A19 1.88753 0.00000 0.00013 -0.00003 0.00010 1.88763 A20 1.93583 -0.00000 0.00000 0.00001 0.00001 1.93584 A21 1.88382 0.00000 -0.00004 0.00003 -0.00001 1.88381 A22 1.85937 -0.00000 -0.00008 -0.00003 -0.00010 1.85926 A23 1.88479 -0.00001 -0.00012 -0.00007 -0.00018 1.88461 A24 1.88805 -0.00002 -0.00024 0.00002 -0.00023 1.88782 A25 1.90863 -0.00000 -0.00010 -0.00000 -0.00010 1.90853 A26 1.88667 0.00000 0.00003 -0.00001 0.00001 1.88669 A27 1.93960 0.00001 0.00026 0.00001 0.00027 1.93987 A28 1.95316 0.00001 0.00001 -0.00001 -0.00000 1.95316 A29 1.88676 -0.00000 0.00004 -0.00001 0.00003 1.88680 D1 3.11129 -0.00000 0.00028 -0.00006 0.00021 3.11150 D2 -0.95242 0.00000 0.00062 -0.00002 0.00060 -0.95183 D3 0.88933 -0.00001 -0.00009 -0.00009 -0.00018 0.88915 D4 -2.02808 -0.00001 0.00489 -0.00023 0.00466 -2.02342 D5 0.16245 -0.00001 0.00458 -0.00023 0.00435 0.16680 D6 2.37170 -0.00001 0.00458 -0.00024 0.00435 2.37604 D7 2.02239 -0.00002 -0.00703 -0.00069 -0.00772 2.01467 D8 -0.17075 -0.00001 -0.00678 -0.00071 -0.00749 -0.17824 D9 -2.37996 -0.00002 -0.00683 -0.00072 -0.00755 -2.38751 D10 -3.08537 0.00000 0.00297 0.00040 0.00337 -3.08200 D11 1.09088 0.00000 0.00298 0.00038 0.00336 1.09424 D12 -1.00136 0.00000 0.00303 0.00039 0.00342 -0.99793 D13 0.99635 -0.00000 -0.00045 0.00018 -0.00027 0.99608 D14 3.08860 -0.00000 -0.00037 0.00012 -0.00025 3.08835 D15 -1.12757 -0.00000 -0.00048 0.00017 -0.00031 -1.12788 D16 3.07205 0.00000 -0.00055 0.00021 -0.00034 3.07172 D17 -1.11888 0.00000 -0.00047 0.00016 -0.00031 -1.11919 D18 0.94813 0.00000 -0.00058 0.00020 -0.00037 0.94776 D19 -1.06469 0.00000 -0.00057 0.00016 -0.00042 -1.06510 D20 1.02756 0.00000 -0.00049 0.00010 -0.00039 1.02717 D21 3.09458 -0.00000 -0.00060 0.00015 -0.00045 3.09413 D22 -0.99833 -0.00000 0.00051 -0.00039 0.00011 -0.99822 D23 -3.12038 -0.00000 0.00058 -0.00036 0.00022 -3.12016 D24 1.10025 -0.00000 0.00055 -0.00038 0.00017 1.10042 D25 2.85278 0.00000 -0.00018 0.00020 0.00003 2.85281 D26 0.73805 -0.00000 -0.00029 0.00018 -0.00011 0.73794 D27 -1.31222 -0.00000 -0.00030 0.00020 -0.00010 -1.31231 D28 -1.31547 0.00000 -0.00016 0.00015 -0.00001 -1.31548 D29 2.85298 -0.00000 -0.00027 0.00013 -0.00014 2.85284 D30 0.80271 -0.00000 -0.00028 0.00015 -0.00013 0.80258 D31 0.78001 0.00000 -0.00011 0.00016 0.00005 0.78006 D32 -1.33472 0.00000 -0.00022 0.00014 -0.00008 -1.33481 D33 2.89820 -0.00000 -0.00023 0.00016 -0.00007 2.89812 D34 2.88463 0.00000 0.00838 0.00007 0.00845 2.89308 D35 -1.30312 -0.00000 0.00827 0.00008 0.00835 -1.29477 D36 0.80809 0.00001 0.00851 0.00007 0.00858 0.81667 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014182 0.001800 NO RMS Displacement 0.002852 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604371 0.000000 3 O 1.474760 2.575460 0.000000 4 C 2.671736 1.449779 3.927452 0.000000 5 O 1.618159 2.540816 2.626375 3.063318 0.000000 6 O 1.617955 2.544081 2.626158 3.036220 2.497130 7 C 3.925850 2.380814 4.929288 1.526671 4.448449 8 O 4.245002 2.750987 4.992607 2.417160 5.192635 9 O 6.284279 4.753387 7.294290 3.720355 6.601172 10 C 5.166943 3.747717 6.319918 2.512813 5.456804 11 H 2.948275 2.083207 4.278455 1.095022 2.721821 12 H 2.904491 2.080341 4.234229 1.095189 3.404729 13 H 2.145693 3.152750 2.628769 3.863801 0.971186 14 H 2.146106 3.152618 2.630254 3.825969 3.247148 15 H 4.191445 2.642838 5.033307 2.147368 4.563156 16 H 3.724527 2.313360 4.245399 2.533389 4.853038 17 H 7.069417 5.580847 8.142093 4.441151 7.343838 18 H 5.238471 3.990644 6.511748 2.617196 5.198994 19 H 5.405206 4.099894 6.588395 2.859580 5.837896 6 7 8 9 10 6 O 0.000000 7 C 4.389445 0.000000 8 O 4.561729 1.417021 0.000000 9 O 6.638465 2.382741 2.916063 0.000000 10 C 5.353642 1.522507 2.381238 1.418703 0.000000 11 H 3.427057 2.184998 3.373696 3.990364 2.818046 12 H 2.642690 2.172669 2.701676 4.115920 2.761221 13 H 3.243223 5.134861 5.864093 7.268405 6.216405 14 H 0.971160 5.049788 4.985369 7.313422 6.070527 15 H 4.995705 1.101761 2.082427 2.493101 2.136578 16 H 4.224357 1.932462 0.971278 3.756995 3.217530 17 H 7.278627 3.214143 3.659753 0.968463 1.949072 18 H 5.416306 2.156320 3.318596 2.088195 1.103682 19 H 5.275092 2.137549 2.503269 2.094705 1.100166 11 12 13 14 15 11 H 0.000000 12 H 1.792516 0.000000 13 H 3.487127 4.319476 0.000000 14 H 4.335505 3.397360 3.839641 0.000000 15 H 2.469829 3.067533 5.083605 5.668310 0.000000 16 H 3.524175 2.924247 5.431031 4.545212 2.326301 17 H 4.665908 4.675014 8.054520 7.955965 3.439951 18 H 2.483612 2.876582 5.956254 6.241404 2.575729 19 H 3.343911 2.679160 6.682568 5.913090 3.029130 16 17 18 19 16 H 0.000000 17 H 4.565454 0.000000 18 H 4.042098 2.422384 0.000000 19 H 3.409105 2.265367 1.784143 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028548 0.049911 -0.084730 2 8 0 -0.476917 0.322698 -0.388099 3 8 0 -2.933222 1.011384 -0.742036 4 6 0 0.573246 -0.489295 0.194723 5 8 0 -2.237862 -1.506946 -0.473090 6 8 0 -2.113237 -0.020390 1.529478 7 6 0 1.892613 0.130711 -0.258698 8 8 0 1.958498 1.490619 0.134056 9 8 0 4.241818 -0.250072 -0.375710 10 6 0 3.078390 -0.598939 0.357396 11 1 0 0.465497 -1.520711 -0.156905 12 1 0 0.481746 -0.456740 1.285597 13 1 0 -2.855256 -1.572408 -1.219911 14 1 0 -2.655202 0.716031 1.856753 15 1 0 1.966156 0.033559 -1.353700 16 1 0 1.183189 1.928239 -0.254232 17 1 0 5.013936 -0.523838 0.140825 18 1 0 2.896823 -1.687007 0.321975 19 1 0 3.153210 -0.298994 1.413236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8193582 0.4756041 0.4573469 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0498303232 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479164897 A.U. after 8 cycles Convg = 0.4468D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000026179 RMS 0.000007749 Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.20D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00040 0.00131 0.00183 0.00253 0.00408 Eigenvalues --- 0.01146 0.04203 0.04629 0.05046 0.05161 Eigenvalues --- 0.05322 0.05461 0.06042 0.06201 0.07186 Eigenvalues --- 0.10873 0.11325 0.11513 0.13593 0.13728 Eigenvalues --- 0.14263 0.14328 0.15962 0.16010 0.16341 Eigenvalues --- 0.16423 0.16658 0.19529 0.20314 0.21545 Eigenvalues --- 0.22164 0.22769 0.25208 0.28223 0.29826 Eigenvalues --- 0.34121 0.34263 0.34460 0.34537 0.34915 Eigenvalues --- 0.40737 0.42982 0.43191 0.49328 0.51227 Eigenvalues --- 0.51389 0.64405 0.68290 0.77058 0.98972 Eigenvalues --- 1.006281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.66567 -0.04079 -1.33649 0.20833 1.06534 DIIS coeff's: -0.01931 -0.85810 0.58775 -0.73117 1.15523 DIIS coeff's: -0.86532 0.06048 -0.33761 0.40677 0.13484 DIIS coeff's: -0.10932 0.01748 0.00550 -0.00927 Cosine: 0.895 > 0.500 Length: 3.072 GDIIS step was calculated using 19 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00286660 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03182 -0.00002 0.00007 -0.00001 0.00006 3.03188 R2 2.78689 -0.00001 -0.00001 -0.00000 -0.00001 2.78688 R3 3.05788 0.00000 -0.00004 -0.00000 -0.00004 3.05783 R4 3.05749 0.00003 0.00001 0.00002 0.00003 3.05752 R5 2.73968 -0.00002 -0.00006 -0.00000 -0.00006 2.73962 R6 2.88499 0.00000 -0.00003 -0.00000 -0.00003 2.88496 R7 2.06929 0.00000 0.00002 -0.00001 0.00001 2.06930 R8 2.06961 0.00000 0.00000 -0.00000 0.00000 2.06961 R9 1.83528 -0.00001 0.00002 -0.00001 0.00001 1.83529 R10 1.83523 -0.00001 0.00002 -0.00000 0.00001 1.83524 R11 2.67778 0.00001 0.00006 -0.00000 0.00006 2.67784 R12 2.87712 0.00001 0.00004 0.00002 0.00006 2.87718 R13 2.08203 -0.00000 0.00000 0.00000 0.00000 2.08203 R14 1.83545 -0.00000 0.00000 -0.00001 -0.00001 1.83544 R15 2.68096 0.00001 0.00014 -0.00001 0.00013 2.68109 R16 1.83013 -0.00000 -0.00009 -0.00002 -0.00011 1.83002 R17 2.08566 -0.00001 -0.00006 -0.00001 -0.00007 2.08558 R18 2.07901 -0.00000 -0.00013 0.00001 -0.00011 2.07890 A1 1.98029 0.00000 -0.00026 0.00004 -0.00022 1.98007 A2 1.81657 0.00000 0.00015 -0.00002 0.00013 1.81669 A3 1.82003 0.00000 0.00013 0.00003 0.00016 1.82019 A4 2.02744 0.00000 0.00020 0.00002 0.00022 2.02766 A5 2.02739 0.00000 0.00018 0.00000 0.00018 2.02756 A6 1.76285 -0.00001 -0.00040 -0.00008 -0.00049 1.76236 A7 2.12858 0.00001 0.00000 0.00005 0.00006 2.12863 A8 1.85370 0.00000 0.00006 -0.00002 0.00004 1.85375 A9 1.90411 0.00000 0.00004 0.00001 0.00005 1.90416 A10 1.89997 0.00000 0.00005 -0.00001 0.00003 1.90000 A11 1.95217 -0.00000 -0.00006 0.00003 -0.00003 1.95214 A12 1.93474 -0.00000 0.00001 -0.00001 -0.00000 1.93474 A13 1.91732 0.00000 -0.00009 0.00000 -0.00009 1.91723 A14 1.90884 0.00001 0.00019 -0.00001 0.00018 1.90902 A15 1.90972 0.00001 0.00014 0.00000 0.00014 1.90987 A16 1.92582 -0.00000 0.00004 -0.00003 0.00002 1.92584 A17 1.93720 0.00001 0.00014 0.00001 0.00015 1.93736 A18 1.89342 -0.00000 -0.00000 -0.00001 -0.00001 1.89341 A19 1.88763 -0.00000 -0.00014 -0.00001 -0.00015 1.88748 A20 1.93584 0.00000 -0.00004 0.00000 -0.00004 1.93580 A21 1.88381 -0.00000 -0.00001 0.00003 0.00002 1.88383 A22 1.85926 0.00001 0.00004 0.00003 0.00006 1.85933 A23 1.88461 0.00001 0.00030 -0.00002 0.00028 1.88489 A24 1.88782 0.00002 0.00048 0.00001 0.00049 1.88831 A25 1.90853 0.00000 0.00012 0.00001 0.00014 1.90867 A26 1.88669 -0.00000 -0.00006 0.00001 -0.00006 1.88663 A27 1.93987 -0.00001 -0.00048 -0.00002 -0.00050 1.93937 A28 1.95316 -0.00001 0.00002 0.00000 0.00003 1.95318 A29 1.88680 0.00000 -0.00007 -0.00001 -0.00007 1.88672 D1 3.11150 -0.00001 -0.00044 -0.00005 -0.00048 3.11102 D2 -0.95183 -0.00000 -0.00024 -0.00001 -0.00025 -0.95208 D3 0.88915 -0.00001 -0.00059 -0.00010 -0.00068 0.88847 D4 -2.02342 -0.00002 0.00264 -0.00043 0.00222 -2.02121 D5 0.16680 -0.00001 0.00256 -0.00038 0.00218 0.16898 D6 2.37604 -0.00002 0.00260 -0.00043 0.00217 2.37821 D7 2.01467 -0.00002 -0.00301 -0.00057 -0.00359 2.01108 D8 -0.17824 -0.00002 -0.00291 -0.00064 -0.00355 -0.18178 D9 -2.38751 -0.00002 -0.00296 -0.00061 -0.00357 -2.39108 D10 -3.08200 -0.00001 -0.00029 0.00029 -0.00000 -3.08201 D11 1.09424 -0.00001 -0.00028 0.00026 -0.00002 1.09422 D12 -0.99793 -0.00001 -0.00022 0.00025 0.00004 -0.99790 D13 0.99608 0.00000 0.00009 0.00008 0.00017 0.99625 D14 3.08835 -0.00000 0.00004 0.00006 0.00010 3.08846 D15 -1.12788 0.00000 0.00011 0.00010 0.00021 -1.12767 D16 3.07172 0.00000 0.00014 0.00010 0.00024 3.07196 D17 -1.11919 -0.00000 0.00009 0.00008 0.00017 -1.11902 D18 0.94776 0.00000 0.00016 0.00012 0.00028 0.94804 D19 -1.06510 -0.00000 -0.00001 0.00012 0.00011 -1.06499 D20 1.02717 -0.00000 -0.00006 0.00010 0.00004 1.02721 D21 3.09413 0.00000 0.00001 0.00014 0.00015 3.09427 D22 -0.99822 -0.00000 -0.00060 -0.00015 -0.00074 -0.99896 D23 -3.12016 -0.00001 -0.00071 -0.00014 -0.00085 -3.12101 D24 1.10042 -0.00000 -0.00059 -0.00017 -0.00077 1.09966 D25 2.85281 -0.00000 -0.00003 0.00007 0.00004 2.85285 D26 0.73794 0.00000 0.00020 0.00008 0.00028 0.73822 D27 -1.31231 0.00000 0.00024 0.00008 0.00032 -1.31199 D28 -1.31548 -0.00000 0.00003 0.00004 0.00006 -1.31542 D29 2.85284 0.00000 0.00025 0.00005 0.00030 2.85313 D30 0.80258 0.00000 0.00029 0.00005 0.00034 0.80292 D31 0.78006 -0.00000 -0.00010 0.00005 -0.00005 0.78001 D32 -1.33481 -0.00000 0.00012 0.00006 0.00018 -1.33462 D33 2.89812 0.00000 0.00017 0.00006 0.00023 2.89835 D34 2.89308 -0.00001 -0.01622 0.00010 -0.01612 2.87696 D35 -1.29477 -0.00000 -0.01606 0.00011 -0.01595 -1.31072 D36 0.81667 -0.00001 -0.01646 0.00008 -0.01638 0.80029 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.020709 0.001800 NO RMS Displacement 0.002866 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604401 0.000000 3 O 1.474753 2.575296 0.000000 4 C 2.671776 1.449746 3.927316 0.000000 5 O 1.618136 2.540946 2.626529 3.063666 0.000000 6 O 1.617972 2.544273 2.626311 3.036169 2.496626 7 C 3.925892 2.380814 4.929077 1.526654 4.448734 8 O 4.245169 2.751140 4.992379 2.417186 5.192984 9 O 6.284809 4.753889 7.294603 3.720803 6.601937 10 C 5.167127 3.747820 6.319843 2.512960 5.457301 11 H 2.948359 2.083219 4.278558 1.095028 2.722260 12 H 2.904556 2.080337 4.234045 1.095189 3.405133 13 H 2.145805 3.152069 2.629352 3.863254 0.971192 14 H 2.146222 3.151409 2.630905 3.824264 3.247870 15 H 4.191394 2.642738 5.033055 2.147348 4.563341 16 H 3.725175 2.313941 4.245517 2.533804 4.853761 17 H 7.069201 5.580079 8.140715 4.441566 7.347079 18 H 5.238951 3.990974 6.512041 2.617627 5.199825 19 H 5.405243 4.099877 6.588148 2.859512 5.838198 6 7 8 9 10 6 O 0.000000 7 C 4.389600 0.000000 8 O 4.562259 1.417052 0.000000 9 O 6.639002 2.383242 2.916435 0.000000 10 C 5.353857 1.522541 2.381162 1.418771 0.000000 11 H 3.426697 2.184967 3.373722 3.990719 2.818117 12 H 2.642684 2.172653 2.701648 4.116293 2.761410 13 H 3.243549 5.133963 5.863460 7.267840 6.215750 14 H 0.971167 5.047798 4.983144 7.311693 6.068545 15 H 4.995745 1.101762 2.082429 2.493721 2.136624 16 H 4.225600 1.932530 0.971274 3.757207 3.217521 17 H 7.277096 3.212900 3.652942 0.968407 1.949280 18 H 5.416666 2.156420 3.318618 2.087873 1.103643 19 H 5.275220 2.137491 2.503213 2.094736 1.100105 11 12 13 14 15 11 H 0.000000 12 H 1.792467 0.000000 13 H 3.486555 4.319414 0.000000 14 H 4.334299 3.395290 3.841775 0.000000 15 H 2.469882 3.067518 5.082309 5.666572 0.000000 16 H 3.524562 2.924742 5.430758 4.543808 2.326068 17 H 4.669657 4.673751 8.057005 7.950766 3.441394 18 H 2.483964 2.877115 5.955920 6.240030 2.575784 19 H 3.343692 2.679132 6.681979 5.910730 3.029103 16 17 18 19 16 H 0.000000 17 H 4.559236 0.000000 18 H 4.042295 2.428220 0.000000 19 H 3.409215 2.260716 1.784015 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028690 0.050114 -0.084649 2 8 0 -0.477002 0.322724 -0.388044 3 8 0 -2.932951 1.012414 -0.741296 4 6 0 0.573094 -0.489505 0.194491 5 8 0 -2.238558 -1.506483 -0.473656 6 8 0 -2.113379 -0.021628 1.529511 7 6 0 1.892512 0.130391 -0.258870 8 8 0 1.958755 1.490171 0.134380 9 8 0 4.242141 -0.250865 -0.376047 10 6 0 3.078393 -0.599538 0.356776 11 1 0 0.465222 -1.520854 -0.157318 12 1 0 0.481698 -0.457237 1.285383 13 1 0 -2.854499 -1.571483 -1.221725 14 1 0 -2.652417 0.716490 1.857818 15 1 0 1.965863 0.033665 -1.353924 16 1 0 1.183878 1.928303 -0.254181 17 1 0 5.014351 -0.511619 0.146937 18 1 0 2.897015 -1.687582 0.320868 19 1 0 3.153188 -0.300155 1.412715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8194016 0.4755632 0.4573098 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0375834782 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479164721 A.U. after 9 cycles Convg = 0.5424D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000048987 RMS 0.000010569 Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.78D-01 RLast= 2.90D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00038 0.00131 0.00162 0.00254 0.00410 Eigenvalues --- 0.01109 0.03976 0.04626 0.05047 0.05152 Eigenvalues --- 0.05339 0.05465 0.06045 0.06205 0.07191 Eigenvalues --- 0.10702 0.11331 0.11506 0.13585 0.13734 Eigenvalues --- 0.14261 0.14291 0.15990 0.16116 0.16349 Eigenvalues --- 0.16426 0.16656 0.19546 0.20226 0.21534 Eigenvalues --- 0.22173 0.22367 0.25445 0.28225 0.30138 Eigenvalues --- 0.34121 0.34261 0.34461 0.34538 0.35010 Eigenvalues --- 0.40600 0.42942 0.43217 0.49685 0.51221 Eigenvalues --- 0.51408 0.64353 0.68083 0.77057 0.98914 Eigenvalues --- 1.006251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.67965 -0.62234 -0.13038 0.99471 -1.20599 DIIS coeff's: 0.03476 0.19651 0.20734 -0.12366 -0.10835 DIIS coeff's: 0.16490 -0.12364 -0.00911 0.01735 0.02308 DIIS coeff's: 0.00516 Cosine: 0.832 > 0.500 Length: 0.822 GDIIS step was calculated using 16 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00233572 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03188 -0.00001 0.00016 -0.00001 0.00015 3.03203 R2 2.78688 -0.00001 -0.00001 -0.00000 -0.00001 2.78687 R3 3.05783 -0.00001 -0.00005 -0.00001 -0.00006 3.05777 R4 3.05752 0.00001 -0.00000 0.00002 0.00002 3.05754 R5 2.73962 -0.00002 -0.00004 -0.00001 -0.00005 2.73957 R6 2.88496 -0.00000 0.00004 -0.00001 0.00003 2.88498 R7 2.06930 0.00000 0.00001 -0.00000 0.00000 2.06931 R8 2.06961 0.00000 0.00001 -0.00001 0.00000 2.06961 R9 1.83529 -0.00002 0.00001 -0.00001 0.00000 1.83529 R10 1.83524 -0.00002 0.00002 -0.00000 0.00001 1.83525 R11 2.67784 0.00000 -0.00002 0.00002 -0.00000 2.67784 R12 2.87718 -0.00002 -0.00003 0.00000 -0.00003 2.87716 R13 2.08203 0.00000 -0.00000 -0.00000 -0.00001 2.08202 R14 1.83544 -0.00000 -0.00001 0.00000 -0.00000 1.83544 R15 2.68109 -0.00001 -0.00004 0.00001 -0.00004 2.68105 R16 1.83002 0.00000 0.00003 -0.00001 0.00002 1.83004 R17 2.08558 0.00002 0.00003 -0.00001 0.00002 2.08560 R18 2.07890 -0.00000 0.00004 0.00000 0.00004 2.07894 A1 1.98007 -0.00001 -0.00044 -0.00000 -0.00044 1.97963 A2 1.81669 0.00001 0.00022 -0.00003 0.00019 1.81688 A3 1.82019 0.00002 0.00038 0.00004 0.00041 1.82060 A4 2.02766 -0.00000 0.00025 0.00004 0.00030 2.02795 A5 2.02756 -0.00000 0.00018 0.00000 0.00018 2.02774 A6 1.76236 -0.00001 -0.00057 -0.00005 -0.00062 1.76174 A7 2.12863 -0.00000 -0.00008 0.00002 -0.00006 2.12857 A8 1.85375 -0.00001 0.00002 -0.00001 0.00001 1.85376 A9 1.90416 0.00000 -0.00007 -0.00002 -0.00008 1.90408 A10 1.90000 0.00000 0.00011 0.00002 0.00012 1.90012 A11 1.95214 0.00000 0.00002 0.00001 0.00003 1.95217 A12 1.93474 0.00000 -0.00004 0.00000 -0.00004 1.93470 A13 1.91723 0.00000 -0.00003 -0.00000 -0.00003 1.91720 A14 1.90902 -0.00001 -0.00005 0.00003 -0.00002 1.90900 A15 1.90987 -0.00001 -0.00001 0.00003 0.00001 1.90988 A16 1.92584 -0.00000 -0.00003 0.00000 -0.00003 1.92581 A17 1.93736 -0.00000 -0.00004 0.00000 -0.00004 1.93732 A18 1.89341 -0.00000 0.00002 -0.00000 0.00002 1.89343 A19 1.88748 0.00000 0.00004 0.00001 0.00005 1.88753 A20 1.93580 -0.00000 0.00001 -0.00000 0.00000 1.93580 A21 1.88383 0.00000 -0.00000 -0.00000 -0.00001 1.88383 A22 1.85933 -0.00000 -0.00007 0.00003 -0.00005 1.85928 A23 1.88489 -0.00001 -0.00007 0.00001 -0.00006 1.88483 A24 1.88831 -0.00005 -0.00013 0.00002 -0.00011 1.88820 A25 1.90867 0.00000 -0.00006 -0.00000 -0.00006 1.90860 A26 1.88663 0.00001 0.00001 -0.00001 0.00001 1.88664 A27 1.93937 0.00003 0.00017 -0.00000 0.00017 1.93953 A28 1.95318 0.00001 -0.00000 -0.00001 -0.00002 1.95317 A29 1.88672 -0.00000 0.00001 0.00000 0.00001 1.88673 D1 3.11102 -0.00000 0.00016 -0.00005 0.00011 3.11112 D2 -0.95208 -0.00000 0.00035 -0.00002 0.00033 -0.95174 D3 0.88847 -0.00000 -0.00007 -0.00008 -0.00014 0.88832 D4 -2.02121 -0.00001 0.00237 -0.00049 0.00188 -2.01933 D5 0.16898 -0.00002 0.00214 -0.00049 0.00165 0.17063 D6 2.37821 -0.00003 0.00209 -0.00050 0.00159 2.37980 D7 2.01108 -0.00002 -0.00510 -0.00081 -0.00591 2.00517 D8 -0.18178 -0.00002 -0.00495 -0.00083 -0.00579 -0.18757 D9 -2.39108 -0.00001 -0.00495 -0.00085 -0.00580 -2.39688 D10 -3.08201 -0.00000 0.00270 0.00031 0.00300 -3.07900 D11 1.09422 -0.00000 0.00270 0.00031 0.00301 1.09722 D12 -0.99790 -0.00001 0.00271 0.00031 0.00303 -0.99487 D13 0.99625 -0.00000 -0.00002 0.00006 0.00004 0.99629 D14 3.08846 0.00000 -0.00002 0.00007 0.00006 3.08851 D15 -1.12767 0.00000 -0.00003 0.00007 0.00004 -1.12762 D16 3.07196 -0.00000 -0.00008 0.00004 -0.00004 3.07192 D17 -1.11902 0.00000 -0.00008 0.00005 -0.00002 -1.11904 D18 0.94804 -0.00000 -0.00009 0.00005 -0.00004 0.94801 D19 -1.06499 0.00000 -0.00014 0.00004 -0.00009 -1.06509 D20 1.02721 0.00000 -0.00013 0.00006 -0.00007 1.02714 D21 3.09427 0.00000 -0.00014 0.00005 -0.00009 3.09418 D22 -0.99896 -0.00000 -0.00026 -0.00020 -0.00046 -0.99942 D23 -3.12101 0.00000 -0.00021 -0.00021 -0.00042 -3.12143 D24 1.09966 -0.00000 -0.00024 -0.00021 -0.00045 1.09921 D25 2.85285 0.00000 -0.00003 0.00006 0.00003 2.85289 D26 0.73822 -0.00000 -0.00012 0.00005 -0.00006 0.73815 D27 -1.31199 -0.00001 -0.00010 0.00006 -0.00004 -1.31204 D28 -1.31542 0.00000 -0.00006 0.00007 0.00001 -1.31541 D29 2.85313 -0.00000 -0.00015 0.00006 -0.00009 2.85304 D30 0.80292 -0.00001 -0.00014 0.00007 -0.00007 0.80285 D31 0.78001 0.00000 -0.00003 0.00007 0.00003 0.78005 D32 -1.33462 -0.00000 -0.00012 0.00006 -0.00006 -1.33469 D33 2.89835 -0.00000 -0.00011 0.00006 -0.00004 2.89831 D34 2.87696 0.00001 0.00526 0.00012 0.00537 2.88233 D35 -1.31072 0.00000 0.00520 0.00013 0.00533 -1.30540 D36 0.80029 0.00003 0.00532 0.00012 0.00544 0.80573 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011850 0.001800 NO RMS Displacement 0.002336 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604482 0.000000 3 O 1.474746 2.574989 0.000000 4 C 2.671780 1.449719 3.927042 0.000000 5 O 1.618104 2.541169 2.626737 3.063718 0.000000 6 O 1.617980 2.544752 2.626459 3.036645 2.495967 7 C 3.925859 2.380814 4.928642 1.526667 4.450054 8 O 4.244048 2.751146 4.991145 2.417174 5.193107 9 O 6.284827 4.753764 7.294139 3.720707 6.603830 10 C 5.166978 3.747779 6.319381 2.512925 5.458223 11 H 2.949538 2.083136 4.278987 1.095031 2.723788 12 H 2.903406 2.080404 4.233290 1.095191 3.402708 13 H 2.145762 3.151503 2.629779 3.862466 0.971194 14 H 2.146245 3.149445 2.631630 3.822094 3.249077 15 H 4.192281 2.642742 5.033178 2.147372 4.566552 16 H 3.724205 2.314117 4.244336 2.533947 4.854119 17 H 7.069293 5.580385 8.140722 4.441483 7.347730 18 H 5.239206 3.990818 6.511871 2.617492 5.200990 19 H 5.404361 4.099876 6.587258 2.859509 5.837659 6 7 8 9 10 6 O 0.000000 7 C 4.388836 0.000000 8 O 4.559458 1.417049 0.000000 9 O 6.638004 2.383121 2.916347 0.000000 10 C 5.353076 1.522527 2.381190 1.418753 0.000000 11 H 3.429231 2.185002 3.373729 3.990677 2.818113 12 H 2.641882 2.172637 2.701639 4.116145 2.761302 13 H 3.243465 5.134630 5.863383 7.269170 6.216033 14 H 0.971174 5.043128 4.975282 7.306380 6.063963 15 H 4.995935 1.101759 2.082425 2.493582 2.136606 16 H 4.223049 1.932495 0.971272 3.756951 3.217518 17 H 7.276586 3.213368 3.655262 0.968417 1.949233 18 H 5.417018 2.156369 3.318604 2.087978 1.103651 19 H 5.273396 2.137500 2.503240 2.094725 1.100126 11 12 13 14 15 11 H 0.000000 12 H 1.792448 0.000000 13 H 3.486520 4.316751 0.000000 14 H 4.335197 3.392059 3.844259 0.000000 15 H 2.469926 3.067517 5.084720 5.663096 0.000000 16 H 3.524646 2.925044 5.430938 4.536199 2.325863 17 H 4.668478 4.674141 8.056968 7.946361 3.440988 18 H 2.483854 2.876893 5.956185 6.237461 2.575748 19 H 3.343725 2.679045 6.681053 5.904880 3.029106 16 17 18 19 16 H 0.000000 17 H 4.561188 0.000000 18 H 4.042255 2.426291 0.000000 19 H 3.409325 2.262280 1.784044 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028621 0.050133 -0.084606 2 8 0 -0.477001 0.321383 -0.389991 3 8 0 -2.932468 1.012211 -0.742133 4 6 0 0.573122 -0.490640 0.192715 5 8 0 -2.239973 -1.507000 -0.470518 6 8 0 -2.112338 -0.019497 1.529706 7 6 0 1.892531 0.130307 -0.259280 8 8 0 1.957727 1.489832 0.135017 9 8 0 4.242331 -0.249543 -0.375119 10 6 0 3.078330 -0.599471 0.356668 11 1 0 0.466009 -1.521783 -0.159936 12 1 0 0.481029 -0.459278 1.283576 13 1 0 -2.855394 -1.572833 -1.218944 14 1 0 -2.646250 0.722445 1.857789 15 1 0 1.966717 0.034427 -1.354348 16 1 0 1.183091 1.927862 -0.254134 17 1 0 5.014294 -0.514718 0.146022 18 1 0 2.897439 -1.687574 0.319852 19 1 0 3.152254 -0.300798 1.412891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8195783 0.4756148 0.4573460 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0499532457 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479165090 A.U. after 7 cycles Convg = 0.8385D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000037299 RMS 0.000009333 Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 1.51D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00033 0.00122 0.00142 0.00256 0.00408 Eigenvalues --- 0.01046 0.03105 0.04626 0.05048 0.05139 Eigenvalues --- 0.05323 0.05462 0.06049 0.06206 0.07192 Eigenvalues --- 0.10670 0.11337 0.11508 0.13588 0.13738 Eigenvalues --- 0.14238 0.14261 0.15990 0.16316 0.16360 Eigenvalues --- 0.16425 0.16676 0.19529 0.20094 0.21527 Eigenvalues --- 0.22090 0.22285 0.25579 0.28228 0.30320 Eigenvalues --- 0.34124 0.34263 0.34459 0.34535 0.35066 Eigenvalues --- 0.40920 0.43008 0.43228 0.50004 0.51237 Eigenvalues --- 0.51421 0.64531 0.67171 0.77057 0.98743 Eigenvalues --- 1.006211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.214 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: -0.20213 3.29972 -2.21345 -0.45146 2.70869 DIIS coeff's: -2.34526 -0.81586 0.72677 0.88447 -0.59149 Cosine: 0.712 > 0.500 Length: 0.652 GDIIS step was calculated using 10 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00216079 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03203 -0.00001 0.00012 0.00000 0.00012 3.03215 R2 2.78687 -0.00001 -0.00000 -0.00000 -0.00001 2.78686 R3 3.05777 -0.00002 -0.00005 0.00002 -0.00004 3.05774 R4 3.05754 -0.00000 -0.00002 0.00007 0.00006 3.05760 R5 2.73957 -0.00001 -0.00007 -0.00000 -0.00007 2.73950 R6 2.88498 -0.00000 0.00004 -0.00002 0.00002 2.88500 R7 2.06931 0.00000 0.00001 -0.00001 0.00001 2.06932 R8 2.06961 0.00000 0.00002 -0.00001 0.00000 2.06961 R9 1.83529 -0.00002 0.00004 -0.00002 0.00002 1.83531 R10 1.83525 -0.00002 0.00005 -0.00002 0.00003 1.83528 R11 2.67784 0.00000 -0.00002 0.00003 0.00001 2.67784 R12 2.87716 -0.00001 -0.00000 -0.00000 -0.00001 2.87715 R13 2.08202 0.00000 -0.00000 -0.00001 -0.00001 2.08201 R14 1.83544 -0.00000 -0.00001 0.00001 -0.00001 1.83543 R15 2.68105 -0.00001 -0.00003 0.00002 -0.00001 2.68104 R16 1.83004 0.00001 0.00002 -0.00002 -0.00000 1.83004 R17 2.08560 0.00001 0.00003 -0.00003 -0.00000 2.08560 R18 2.07894 0.00000 0.00002 -0.00000 0.00002 2.07896 A1 1.97963 0.00000 -0.00038 0.00002 -0.00036 1.97928 A2 1.81688 0.00000 0.00019 -0.00006 0.00014 1.81702 A3 1.82060 0.00001 0.00029 0.00007 0.00036 1.82096 A4 2.02795 -0.00000 0.00021 0.00005 0.00026 2.02822 A5 2.02774 -0.00001 0.00018 -0.00003 0.00015 2.02789 A6 1.76174 0.00000 -0.00048 -0.00006 -0.00054 1.76120 A7 2.12857 -0.00000 -0.00001 -0.00001 -0.00002 2.12855 A8 1.85376 -0.00000 0.00001 0.00002 0.00002 1.85378 A9 1.90408 0.00000 -0.00003 -0.00004 -0.00008 1.90400 A10 1.90012 -0.00000 0.00008 0.00005 0.00013 1.90025 A11 1.95217 0.00000 0.00002 0.00000 0.00002 1.95219 A12 1.93470 0.00000 -0.00003 -0.00002 -0.00005 1.93465 A13 1.91720 0.00000 -0.00003 -0.00001 -0.00004 1.91716 A14 1.90900 -0.00000 0.00002 -0.00004 -0.00001 1.90898 A15 1.90988 -0.00000 0.00006 -0.00005 0.00001 1.90989 A16 1.92581 -0.00000 -0.00002 -0.00000 -0.00002 1.92579 A17 1.93732 -0.00000 -0.00001 0.00001 -0.00000 1.93732 A18 1.89343 -0.00000 0.00002 -0.00001 0.00001 1.89344 A19 1.88753 0.00000 -0.00001 0.00003 0.00002 1.88754 A20 1.93580 -0.00000 0.00003 -0.00003 -0.00000 1.93580 A21 1.88383 0.00000 -0.00001 0.00001 0.00000 1.88383 A22 1.85928 -0.00000 -0.00006 0.00005 -0.00001 1.85927 A23 1.88483 -0.00001 -0.00002 0.00001 -0.00001 1.88483 A24 1.88820 -0.00004 -0.00003 0.00003 -0.00000 1.88819 A25 1.90860 0.00000 -0.00002 -0.00001 -0.00004 1.90857 A26 1.88664 0.00001 0.00001 -0.00001 -0.00000 1.88663 A27 1.93953 0.00002 0.00004 0.00003 0.00007 1.93960 A28 1.95317 0.00001 0.00003 -0.00005 -0.00002 1.95315 A29 1.88673 -0.00000 -0.00002 0.00001 -0.00001 1.88672 D1 3.11112 -0.00000 0.00012 -0.00010 0.00002 3.11114 D2 -0.95174 -0.00001 0.00029 -0.00006 0.00023 -0.95152 D3 0.88832 -0.00000 -0.00007 -0.00012 -0.00020 0.88813 D4 -2.01933 -0.00002 0.00218 -0.00085 0.00133 -2.01799 D5 0.17063 -0.00002 0.00198 -0.00083 0.00115 0.17179 D6 2.37980 -0.00003 0.00197 -0.00088 0.00109 2.38089 D7 2.00517 -0.00002 -0.00383 -0.00160 -0.00543 1.99974 D8 -0.18757 -0.00002 -0.00369 -0.00166 -0.00535 -0.19292 D9 -2.39688 -0.00001 -0.00370 -0.00166 -0.00536 -2.40224 D10 -3.07900 -0.00001 0.00220 0.00065 0.00284 -3.07616 D11 1.09722 -0.00001 0.00219 0.00066 0.00285 1.10007 D12 -0.99487 -0.00001 0.00220 0.00066 0.00287 -0.99201 D13 0.99629 -0.00000 -0.00002 0.00020 0.00018 0.99648 D14 3.08851 -0.00000 -0.00005 0.00024 0.00019 3.08870 D15 -1.12762 -0.00000 -0.00005 0.00025 0.00020 -1.12743 D16 3.07192 -0.00000 -0.00004 0.00016 0.00012 3.07204 D17 -1.11904 0.00000 -0.00007 0.00020 0.00012 -1.11892 D18 0.94801 0.00000 -0.00008 0.00021 0.00013 0.94813 D19 -1.06509 0.00000 -0.00009 0.00014 0.00004 -1.06505 D20 1.02714 0.00000 -0.00013 0.00017 0.00005 1.02718 D21 3.09418 0.00000 -0.00013 0.00018 0.00005 3.09424 D22 -0.99942 -0.00000 -0.00036 -0.00041 -0.00077 -1.00019 D23 -3.12143 0.00000 -0.00032 -0.00044 -0.00076 -3.12219 D24 1.09921 -0.00000 -0.00033 -0.00045 -0.00077 1.09844 D25 2.85289 0.00000 0.00002 0.00009 0.00011 2.85299 D26 0.73815 -0.00000 0.00000 0.00004 0.00005 0.73820 D27 -1.31204 -0.00000 0.00004 0.00004 0.00008 -1.31196 D28 -1.31541 0.00000 -0.00002 0.00011 0.00009 -1.31532 D29 2.85304 -0.00000 -0.00003 0.00006 0.00003 2.85307 D30 0.80285 -0.00000 0.00000 0.00006 0.00007 0.80292 D31 0.78005 0.00000 0.00001 0.00009 0.00010 0.78014 D32 -1.33469 0.00000 -0.00001 0.00005 0.00004 -1.33465 D33 2.89831 -0.00000 0.00003 0.00005 0.00007 2.89838 D34 2.88233 0.00001 0.00252 0.00014 0.00266 2.88499 D35 -1.30540 -0.00000 0.00249 0.00016 0.00266 -1.30274 D36 0.80573 0.00002 0.00252 0.00016 0.00268 0.80841 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011265 0.001800 NO RMS Displacement 0.002161 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604546 0.000000 3 O 1.474742 2.574739 0.000000 4 C 2.671790 1.449682 3.926817 0.000000 5 O 1.618085 2.541341 2.626932 3.063788 0.000000 6 O 1.618010 2.545180 2.626600 3.037056 2.495417 7 C 3.925823 2.380813 4.928264 1.526679 4.451287 8 O 4.243048 2.751247 4.990095 2.417169 5.193267 9 O 6.284939 4.753743 7.293830 3.720721 6.605694 10 C 5.166879 3.747767 6.319012 2.512930 5.459109 11 H 2.950679 2.083052 4.279456 1.095035 2.725271 12 H 2.902351 2.080467 4.232605 1.095192 3.400496 13 H 2.145742 3.151120 2.630154 3.861939 0.971203 14 H 2.146286 3.147626 2.632306 3.820049 3.250238 15 H 4.193032 2.642660 5.033237 2.147384 4.569505 16 H 3.723559 2.314573 4.243508 2.534266 4.854699 17 H 7.069355 5.580567 8.140597 4.441483 7.348771 18 H 5.239546 3.990721 6.511813 2.617472 5.202160 19 H 5.403559 4.099903 6.586494 2.859474 5.837125 6 7 8 9 10 6 O 0.000000 7 C 4.388077 0.000000 8 O 4.556798 1.417053 0.000000 9 O 6.637131 2.383109 2.916301 0.000000 10 C 5.352382 1.522523 2.381205 1.418746 0.000000 11 H 3.431587 2.185029 3.373744 3.990715 2.818080 12 H 2.641103 2.172612 2.701570 4.116107 2.761285 13 H 3.243333 5.135495 5.863575 7.270775 6.216540 14 H 0.971187 5.038738 4.967925 7.301489 6.059742 15 H 4.996019 1.101754 2.082422 2.493609 2.136601 16 H 4.220880 1.932488 0.971269 3.756669 3.217526 17 H 7.275870 3.213636 3.656412 0.968416 1.949223 18 H 5.417497 2.156336 3.318600 2.088021 1.103650 19 H 5.271690 2.137504 2.503287 2.094715 1.100137 11 12 13 14 15 11 H 0.000000 12 H 1.792428 0.000000 13 H 3.486770 4.314410 0.000000 14 H 4.336025 3.389031 3.846453 0.000000 15 H 2.470004 3.067502 5.087222 5.659754 0.000000 16 H 3.524908 2.925489 5.431541 4.529328 2.325567 17 H 4.667908 4.674359 8.057688 7.941836 3.440864 18 H 2.483768 2.876905 5.956712 6.235226 2.575698 19 H 3.343616 2.678964 6.680332 5.899468 3.029115 16 17 18 19 16 H 0.000000 17 H 4.562032 0.000000 18 H 4.042285 2.425332 0.000000 19 H 3.409521 2.263062 1.784044 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028574 0.050167 -0.084576 2 8 0 -0.477021 0.320030 -0.391861 3 8 0 -2.932057 1.011981 -0.742980 4 6 0 0.573124 -0.491704 0.191115 5 8 0 -2.241344 -1.507499 -0.467464 6 8 0 -2.111328 -0.017296 1.529908 7 6 0 1.892525 0.130154 -0.259685 8 8 0 1.956832 1.489450 0.135560 9 8 0 4.242579 -0.248430 -0.374289 10 6 0 3.078289 -0.599489 0.356482 11 1 0 0.466731 -1.522708 -0.162173 12 1 0 0.480395 -0.461042 1.281944 13 1 0 -2.856583 -1.574192 -1.215976 14 1 0 -2.640457 0.728215 1.857689 15 1 0 1.967411 0.035045 -1.354768 16 1 0 1.182601 1.927510 -0.254354 17 1 0 5.014313 -0.515805 0.146063 18 1 0 2.897901 -1.687644 0.318775 19 1 0 3.151395 -0.301544 1.412979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8197748 0.4756518 0.4573710 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0574396322 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479165290 A.U. after 8 cycles Convg = 0.3952D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000042916 RMS 0.000011867 Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.18D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00029 0.00122 0.00137 0.00257 0.00404 Eigenvalues --- 0.00939 0.02227 0.04627 0.05048 0.05138 Eigenvalues --- 0.05323 0.05461 0.06056 0.06211 0.07195 Eigenvalues --- 0.10704 0.11343 0.11530 0.13582 0.13744 Eigenvalues --- 0.14253 0.14265 0.15991 0.16352 0.16426 Eigenvalues --- 0.16470 0.16736 0.19521 0.20361 0.21519 Eigenvalues --- 0.22152 0.22255 0.25696 0.28230 0.30553 Eigenvalues --- 0.34129 0.34269 0.34459 0.34533 0.35141 Eigenvalues --- 0.41648 0.43225 0.43350 0.50418 0.51293 Eigenvalues --- 0.51509 0.65276 0.67045 0.77057 0.98644 Eigenvalues --- 1.006561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 3.66683 -6.27998 3.02759 1.97752 -1.51914 DIIS coeff's: -0.18291 0.31010 Cosine: 0.846 > 0.500 Length: 0.651 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00100401 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03215 -0.00001 0.00003 -0.00000 0.00003 3.03218 R2 2.78686 -0.00001 0.00001 -0.00001 -0.00000 2.78685 R3 3.05774 -0.00003 0.00005 -0.00003 0.00003 3.05776 R4 3.05760 -0.00002 0.00003 0.00007 0.00011 3.05770 R5 2.73950 -0.00000 0.00002 -0.00007 -0.00006 2.73945 R6 2.88500 -0.00001 0.00003 -0.00002 0.00001 2.88501 R7 2.06932 -0.00000 -0.00000 0.00001 0.00001 2.06932 R8 2.06961 0.00000 -0.00001 0.00000 -0.00000 2.06961 R9 1.83531 -0.00003 0.00007 -0.00004 0.00003 1.83534 R10 1.83528 -0.00003 0.00007 -0.00003 0.00004 1.83532 R11 2.67784 0.00000 -0.00003 0.00002 -0.00001 2.67783 R12 2.87715 -0.00002 -0.00000 -0.00003 -0.00004 2.87712 R13 2.08201 0.00000 0.00000 -0.00001 -0.00001 2.08201 R14 1.83543 -0.00000 0.00000 -0.00001 -0.00001 1.83542 R15 2.68104 -0.00002 -0.00008 0.00003 -0.00005 2.68100 R16 1.83004 0.00001 0.00005 -0.00002 0.00003 1.83007 R17 2.08560 0.00001 0.00002 -0.00001 0.00001 2.08561 R18 2.07896 0.00000 0.00004 -0.00000 0.00004 2.07900 A1 1.97928 0.00001 -0.00004 -0.00012 -0.00016 1.97912 A2 1.81702 -0.00000 0.00002 0.00002 0.00004 1.81706 A3 1.82096 0.00000 -0.00004 0.00020 0.00017 1.82113 A4 2.02822 -0.00001 0.00007 0.00008 0.00014 2.02836 A5 2.02789 -0.00001 0.00009 0.00000 0.00009 2.02798 A6 1.76120 0.00001 -0.00012 -0.00017 -0.00030 1.76090 A7 2.12855 -0.00001 0.00002 0.00001 0.00004 2.12859 A8 1.85378 -0.00000 0.00003 -0.00003 0.00000 1.85378 A9 1.90400 0.00000 0.00001 -0.00001 -0.00000 1.90400 A10 1.90025 -0.00000 0.00002 0.00003 0.00005 1.90030 A11 1.95219 -0.00000 -0.00001 0.00002 0.00001 1.95220 A12 1.93465 0.00000 -0.00001 -0.00002 -0.00002 1.93462 A13 1.91716 0.00000 -0.00003 0.00001 -0.00003 1.91713 A14 1.90898 0.00000 0.00003 -0.00003 -0.00000 1.90898 A15 1.90989 0.00000 0.00002 -0.00001 0.00001 1.90990 A16 1.92579 -0.00000 0.00001 -0.00003 -0.00002 1.92577 A17 1.93732 -0.00000 -0.00008 0.00005 -0.00003 1.93729 A18 1.89344 -0.00000 0.00001 -0.00000 0.00000 1.89344 A19 1.88754 0.00000 0.00004 -0.00004 0.00000 1.88755 A20 1.93580 -0.00000 0.00002 0.00000 0.00002 1.93582 A21 1.88383 0.00000 0.00000 0.00002 0.00002 1.88385 A22 1.85927 -0.00000 -0.00000 -0.00002 -0.00002 1.85925 A23 1.88483 -0.00002 -0.00016 0.00008 -0.00008 1.88475 A24 1.88819 -0.00004 -0.00008 -0.00001 -0.00009 1.88810 A25 1.90857 0.00001 -0.00004 -0.00003 -0.00008 1.90849 A26 1.88663 0.00001 0.00000 0.00002 0.00002 1.88666 A27 1.93960 0.00002 0.00011 0.00001 0.00012 1.93972 A28 1.95315 0.00001 -0.00001 0.00002 0.00001 1.95316 A29 1.88672 -0.00000 0.00001 -0.00000 0.00001 1.88673 D1 3.11114 -0.00001 0.00007 -0.00019 -0.00013 3.11102 D2 -0.95152 -0.00001 0.00015 -0.00016 -0.00001 -0.95153 D3 0.88813 -0.00000 0.00001 -0.00027 -0.00026 0.88787 D4 -2.01799 -0.00002 0.00142 -0.00092 0.00050 -2.01750 D5 0.17179 -0.00002 0.00143 -0.00100 0.00042 0.17221 D6 2.38089 -0.00003 0.00149 -0.00109 0.00040 2.38129 D7 1.99974 -0.00002 -0.00044 -0.00287 -0.00331 1.99643 D8 -0.19292 -0.00002 -0.00042 -0.00288 -0.00331 -0.19622 D9 -2.40224 -0.00002 -0.00047 -0.00285 -0.00332 -2.40556 D10 -3.07616 -0.00002 0.00014 0.00082 0.00096 -3.07520 D11 1.10007 -0.00002 0.00013 0.00082 0.00095 1.10103 D12 -0.99201 -0.00002 0.00016 0.00080 0.00096 -0.99105 D13 0.99648 -0.00000 -0.00006 0.00006 -0.00000 0.99647 D14 3.08870 -0.00000 -0.00005 0.00002 -0.00003 3.08868 D15 -1.12743 -0.00000 -0.00009 0.00008 -0.00001 -1.12744 D16 3.07204 -0.00000 -0.00004 0.00004 0.00000 3.07204 D17 -1.11892 -0.00000 -0.00003 -0.00000 -0.00003 -1.11895 D18 0.94813 0.00000 -0.00007 0.00005 -0.00001 0.94812 D19 -1.06505 0.00000 -0.00009 0.00005 -0.00005 -1.06509 D20 1.02718 0.00000 -0.00008 0.00001 -0.00007 1.02711 D21 3.09424 0.00000 -0.00012 0.00007 -0.00006 3.09418 D22 -1.00019 -0.00000 0.00000 -0.00081 -0.00081 -1.00099 D23 -3.12219 0.00000 0.00006 -0.00083 -0.00076 -3.12296 D24 1.09844 -0.00000 0.00003 -0.00083 -0.00081 1.09763 D25 2.85299 -0.00000 0.00020 -0.00022 -0.00002 2.85297 D26 0.73820 0.00000 0.00014 -0.00021 -0.00007 0.73813 D27 -1.31196 -0.00000 0.00015 -0.00020 -0.00005 -1.31201 D28 -1.31532 -0.00000 0.00019 -0.00026 -0.00006 -1.31538 D29 2.85307 0.00000 0.00013 -0.00024 -0.00011 2.85297 D30 0.80292 -0.00001 0.00014 -0.00023 -0.00009 0.80283 D31 0.78014 0.00000 0.00024 -0.00026 -0.00003 0.78012 D32 -1.33465 0.00000 0.00017 -0.00024 -0.00007 -1.33472 D33 2.89838 -0.00000 0.00018 -0.00024 -0.00005 2.89833 D34 2.88499 0.00001 0.00395 0.00011 0.00406 2.88905 D35 -1.30274 -0.00000 0.00391 0.00007 0.00398 -1.29876 D36 0.80841 0.00001 0.00399 0.00009 0.00408 0.81249 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004993 0.001800 NO RMS Displacement 0.001004 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604563 0.000000 3 O 1.474740 2.574622 0.000000 4 C 2.671807 1.449652 3.926716 0.000000 5 O 1.618099 2.541408 2.627061 3.063893 0.000000 6 O 1.618065 2.545403 2.626721 3.037213 2.495164 7 C 3.925803 2.380794 4.928062 1.526684 4.451752 8 O 4.242644 2.751215 4.989540 2.417155 5.193316 9 O 6.284864 4.753609 7.293545 3.720617 6.606285 10 C 5.166813 3.747711 6.318792 2.512894 5.459483 11 H 2.951106 2.083028 4.279669 1.095040 2.725883 12 H 2.902026 2.080475 4.232341 1.095190 3.399882 13 H 2.145765 3.150991 2.630376 3.861836 0.971220 14 H 2.146357 3.146488 2.632777 3.818688 3.251046 15 H 4.193301 2.642655 5.033245 2.147388 4.570516 16 H 3.723553 2.314890 4.243231 2.534585 4.855077 17 H 7.069408 5.580738 8.140692 4.441376 7.348628 18 H 5.239549 3.990562 6.511667 2.617324 5.202562 19 H 5.403286 4.099879 6.586124 2.859490 5.837100 6 7 8 9 10 6 O 0.000000 7 C 4.387889 0.000000 8 O 4.556024 1.417049 0.000000 9 O 6.636779 2.382995 2.916219 0.000000 10 C 5.352114 1.522504 2.381187 1.418722 0.000000 11 H 3.432321 2.185043 3.373740 3.990629 2.818064 12 H 2.640874 2.172598 2.701553 4.115978 2.761193 13 H 3.243261 5.135813 5.863588 7.271259 6.216784 14 H 0.971208 5.036418 4.964406 7.298820 6.057361 15 H 4.996123 1.101751 2.082429 2.493486 2.136601 16 H 4.220741 1.932466 0.971263 3.756315 3.217499 17 H 7.275952 3.213950 3.658118 0.968433 1.949162 18 H 5.417446 2.156266 3.318538 2.088088 1.103655 19 H 5.271129 2.137521 2.503263 2.094720 1.100160 11 12 13 14 15 11 H 0.000000 12 H 1.792413 0.000000 13 H 3.486980 4.313748 0.000000 14 H 4.335876 3.387218 3.847800 0.000000 15 H 2.470015 3.067490 5.088058 5.657946 0.000000 16 H 3.525131 2.926021 5.431817 4.526506 2.325262 17 H 4.666955 4.674621 8.057324 7.939903 3.440530 18 H 2.483635 2.876683 5.956926 6.233535 2.575670 19 H 3.343661 2.678917 6.680234 5.896596 3.029140 16 17 18 19 16 H 0.000000 17 H 4.563346 0.000000 18 H 4.042250 2.423861 0.000000 19 H 3.409663 2.264232 1.784073 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028550 0.050191 -0.084567 2 8 0 -0.477012 0.319604 -0.392414 3 8 0 -2.931828 1.012148 -0.743040 4 6 0 0.573144 -0.492080 0.190537 5 8 0 -2.241838 -1.507584 -0.466786 6 8 0 -2.111048 -0.017076 1.529993 7 6 0 1.892526 0.130184 -0.259777 8 8 0 1.956446 1.489366 0.135908 9 8 0 4.242567 -0.247869 -0.373987 10 6 0 3.078256 -0.599401 0.356476 11 1 0 0.467030 -1.523002 -0.163088 12 1 0 0.480209 -0.461802 1.281357 13 1 0 -2.856982 -1.574387 -1.215387 14 1 0 -2.637416 0.730315 1.857999 15 1 0 1.967684 0.035417 -1.354868 16 1 0 1.182610 1.927520 -0.254667 17 1 0 5.014205 -0.518581 0.144812 18 1 0 2.897975 -1.687567 0.318440 19 1 0 3.151092 -0.301712 1.413088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8197018 0.4756763 0.4573890 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0602905156 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479165411 A.U. after 7 cycles Convg = 0.8789D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000056739 RMS 0.000014679 Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 9.35D-03 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00027 0.00103 0.00142 0.00259 0.00398 Eigenvalues --- 0.00749 0.01869 0.04630 0.05051 0.05132 Eigenvalues --- 0.05333 0.05463 0.06061 0.06210 0.07194 Eigenvalues --- 0.10832 0.11346 0.11540 0.13582 0.13762 Eigenvalues --- 0.14230 0.14258 0.15992 0.16387 0.16407 Eigenvalues --- 0.16556 0.16724 0.19516 0.20563 0.21520 Eigenvalues --- 0.22212 0.22575 0.25739 0.28232 0.30663 Eigenvalues --- 0.34134 0.34281 0.34458 0.34552 0.35178 Eigenvalues --- 0.42305 0.43344 0.44001 0.50798 0.51327 Eigenvalues --- 0.51580 0.64999 0.69800 0.77057 0.98596 Eigenvalues --- 1.006861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.18856 -0.00589 -2.28313 1.10045 Cosine: 0.981 > 0.500 Length: 1.215 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00239285 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03218 -0.00000 0.00001 -0.00005 -0.00004 3.03214 R2 2.78685 -0.00001 0.00000 -0.00001 -0.00000 2.78685 R3 3.05776 -0.00006 0.00005 -0.00003 0.00003 3.05779 R4 3.05770 -0.00006 0.00017 0.00012 0.00030 3.05800 R5 2.73945 0.00001 -0.00009 -0.00006 -0.00015 2.73930 R6 2.88501 -0.00000 0.00001 0.00002 0.00003 2.88504 R7 2.06932 -0.00000 0.00002 0.00001 0.00002 2.06935 R8 2.06961 0.00000 -0.00000 0.00000 -0.00000 2.06961 R9 1.83534 -0.00005 0.00005 -0.00002 0.00003 1.83537 R10 1.83532 -0.00005 0.00006 -0.00001 0.00005 1.83537 R11 2.67783 0.00001 0.00000 0.00003 0.00004 2.67787 R12 2.87712 -0.00000 -0.00002 -0.00001 -0.00003 2.87709 R13 2.08201 0.00000 -0.00001 -0.00001 -0.00002 2.08198 R14 1.83542 0.00000 -0.00002 -0.00001 -0.00003 1.83539 R15 2.68100 -0.00001 -0.00003 -0.00000 -0.00003 2.68096 R16 1.83007 0.00001 0.00001 -0.00000 0.00001 1.83008 R17 2.08561 0.00001 -0.00001 0.00000 -0.00001 2.08560 R18 2.07900 -0.00000 0.00003 -0.00000 0.00003 2.07903 A1 1.97912 0.00000 -0.00012 -0.00008 -0.00021 1.97892 A2 1.81706 0.00000 0.00001 -0.00008 -0.00007 1.81699 A3 1.82113 0.00001 0.00017 0.00021 0.00038 1.82151 A4 2.02836 -0.00001 0.00016 0.00012 0.00028 2.02864 A5 2.02798 -0.00001 0.00008 -0.00003 0.00005 2.02803 A6 1.76090 0.00001 -0.00031 -0.00014 -0.00045 1.76045 A7 2.12859 -0.00002 0.00009 0.00006 0.00014 2.12873 A8 1.85378 -0.00000 0.00001 0.00002 0.00003 1.85381 A9 1.90400 0.00000 0.00000 -0.00006 -0.00006 1.90394 A10 1.90030 -0.00000 0.00008 0.00008 0.00016 1.90046 A11 1.95220 -0.00000 -0.00000 0.00001 0.00000 1.95220 A12 1.93462 0.00000 -0.00004 -0.00003 -0.00007 1.93455 A13 1.91713 0.00000 -0.00004 -0.00002 -0.00006 1.91707 A14 1.90898 0.00000 0.00001 -0.00004 -0.00003 1.90895 A15 1.90990 0.00000 0.00000 -0.00001 -0.00001 1.90989 A16 1.92577 -0.00000 -0.00002 -0.00003 -0.00005 1.92573 A17 1.93729 -0.00000 0.00001 0.00006 0.00007 1.93736 A18 1.89344 0.00000 -0.00001 -0.00001 -0.00002 1.89342 A19 1.88755 0.00000 -0.00003 -0.00000 -0.00003 1.88751 A20 1.93582 -0.00000 0.00002 -0.00001 0.00001 1.93583 A21 1.88385 -0.00000 0.00004 -0.00001 0.00003 1.88388 A22 1.85925 0.00000 0.00001 0.00003 0.00004 1.85929 A23 1.88475 -0.00001 -0.00004 -0.00001 -0.00004 1.88471 A24 1.88810 -0.00003 0.00001 -0.00003 -0.00002 1.88808 A25 1.90849 0.00001 -0.00007 0.00004 -0.00003 1.90846 A26 1.88666 0.00001 0.00002 -0.00001 0.00001 1.88667 A27 1.93972 0.00001 0.00004 0.00003 0.00007 1.93979 A28 1.95316 0.00001 0.00001 -0.00002 -0.00001 1.95315 A29 1.88673 -0.00000 -0.00001 -0.00000 -0.00001 1.88671 D1 3.11102 -0.00001 -0.00024 -0.00023 -0.00047 3.11055 D2 -0.95153 -0.00001 -0.00011 -0.00019 -0.00030 -0.95183 D3 0.88787 0.00000 -0.00039 -0.00030 -0.00069 0.88718 D4 -2.01750 -0.00002 0.00010 -0.00227 -0.00217 -2.01967 D5 0.17221 -0.00002 0.00006 -0.00236 -0.00230 0.16991 D6 2.38129 -0.00003 0.00002 -0.00243 -0.00241 2.37888 D7 1.99643 -0.00002 -0.00386 -0.00390 -0.00776 1.98867 D8 -0.19622 -0.00002 -0.00389 -0.00394 -0.00783 -0.20405 D9 -2.40556 -0.00001 -0.00390 -0.00397 -0.00787 -2.41343 D10 -3.07520 -0.00002 0.00120 0.00154 0.00274 -3.07245 D11 1.10103 -0.00002 0.00119 0.00156 0.00275 1.10378 D12 -0.99105 -0.00002 0.00120 0.00156 0.00276 -0.98828 D13 0.99647 -0.00000 0.00017 0.00029 0.00046 0.99693 D14 3.08868 0.00000 0.00013 0.00030 0.00043 3.08910 D15 -1.12744 -0.00000 0.00017 0.00032 0.00049 -1.12695 D16 3.07204 -0.00000 0.00018 0.00023 0.00041 3.07245 D17 -1.11895 0.00000 0.00014 0.00025 0.00038 -1.11856 D18 0.94812 -0.00000 0.00018 0.00026 0.00044 0.94857 D19 -1.06509 -0.00000 0.00009 0.00020 0.00029 -1.06480 D20 1.02711 0.00000 0.00005 0.00021 0.00026 1.02737 D21 3.09418 0.00000 0.00009 0.00023 0.00032 3.09450 D22 -1.00099 0.00000 -0.00136 -0.00104 -0.00240 -1.00340 D23 -3.12296 0.00000 -0.00134 -0.00109 -0.00244 -3.12539 D24 1.09763 0.00000 -0.00138 -0.00107 -0.00245 1.09518 D25 2.85297 0.00000 0.00006 0.00001 0.00006 2.85303 D26 0.73813 0.00000 0.00004 -0.00003 0.00001 0.73814 D27 -1.31201 -0.00000 0.00008 -0.00004 0.00004 -1.31197 D28 -1.31538 0.00000 0.00002 0.00000 0.00003 -1.31535 D29 2.85297 0.00000 0.00001 -0.00003 -0.00003 2.85294 D30 0.80283 -0.00000 0.00005 -0.00005 0.00000 0.80283 D31 0.78012 0.00000 0.00005 -0.00001 0.00004 0.78015 D32 -1.33472 0.00000 0.00003 -0.00005 -0.00002 -1.33474 D33 2.89833 -0.00000 0.00007 -0.00006 0.00001 2.89834 D34 2.88905 -0.00000 0.00206 0.00043 0.00249 2.89154 D35 -1.29876 -0.00000 0.00200 0.00047 0.00248 -1.29629 D36 0.81249 0.00000 0.00203 0.00047 0.00250 0.81499 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013430 0.001800 NO RMS Displacement 0.002393 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604542 0.000000 3 O 1.474738 2.574428 0.000000 4 C 2.671826 1.449573 3.926546 0.000000 5 O 1.618115 2.541334 2.627301 3.064048 0.000000 6 O 1.618222 2.545889 2.626896 3.037547 2.494829 7 C 3.925717 2.380772 4.927671 1.526698 4.452842 8 O 4.241693 2.751445 4.988486 2.417143 5.193454 9 O 6.284889 4.753506 7.293153 3.720637 6.607933 10 C 5.166764 3.747701 6.318469 2.512950 5.460403 11 H 2.952285 2.082928 4.280364 1.095051 2.727444 12 H 2.901102 2.080517 4.231658 1.095188 3.398163 13 H 2.145768 3.151802 2.630519 3.862928 0.971236 14 H 2.146513 3.143750 2.633705 3.815409 3.253141 15 H 4.193788 2.642389 5.033155 2.147375 4.572971 16 H 3.723878 2.316284 4.243117 2.535656 4.856368 17 H 7.069433 5.580844 8.140498 4.441384 7.349591 18 H 5.239939 3.990435 6.511705 2.617369 5.203801 19 H 5.402710 4.100027 6.585502 2.859545 5.836891 6 7 8 9 10 6 O 0.000000 7 C 4.387208 0.000000 8 O 4.553664 1.417069 0.000000 9 O 6.636026 2.382948 2.916137 0.000000 10 C 5.351574 1.522488 2.381161 1.418705 0.000000 11 H 3.434371 2.185067 3.373763 3.990603 2.817969 12 H 2.640118 2.172559 2.701342 4.116038 2.761325 13 H 3.242249 5.138465 5.865311 7.274782 6.219166 14 H 0.971236 5.030614 4.955467 7.292482 6.051792 15 H 4.996105 1.101739 2.082444 2.493472 2.136598 16 H 4.220188 1.932502 0.971248 3.755468 3.217500 17 H 7.275390 3.214152 3.659121 0.968438 1.949122 18 H 5.417947 2.156226 3.318503 2.088120 1.103651 19 H 5.269787 2.137525 2.503235 2.094708 1.100175 11 12 13 14 15 11 H 0.000000 12 H 1.792382 0.000000 13 H 3.489232 4.312648 0.000000 14 H 4.335769 3.382788 3.849767 0.000000 15 H 2.470167 3.067448 5.092477 5.653228 0.000000 16 H 3.526024 2.927408 5.434463 4.519455 2.324408 17 H 4.666329 4.674947 8.059990 7.933921 3.440370 18 H 2.483472 2.876907 5.959413 6.230124 2.575652 19 H 3.343486 2.679028 6.681242 5.889863 3.029151 16 17 18 19 16 H 0.000000 17 H 4.563639 0.000000 18 H 4.042412 2.422938 0.000000 19 H 3.410155 2.264933 1.784072 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028495 0.050251 -0.084598 2 8 0 -0.477050 0.318075 -0.394179 3 8 0 -2.931394 1.012122 -0.743710 4 6 0 0.573127 -0.493078 0.189277 5 8 0 -2.243118 -1.507978 -0.464275 6 8 0 -2.110181 -0.015186 1.530236 7 6 0 1.892488 0.129969 -0.260063 8 8 0 1.955622 1.488966 0.136454 9 8 0 4.242721 -0.246858 -0.373394 10 6 0 3.078265 -0.599397 0.356319 11 1 0 0.467770 -1.523992 -0.164632 12 1 0 0.479598 -0.463156 1.280054 13 1 0 -2.860471 -1.575587 -1.211004 14 1 0 -2.629877 0.736929 1.858166 15 1 0 1.968167 0.035868 -1.355164 16 1 0 1.183005 1.927518 -0.256049 17 1 0 5.014208 -0.519554 0.144600 18 1 0 2.898474 -1.687616 0.317592 19 1 0 3.150477 -0.302278 1.413149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8197615 0.4757093 0.4574133 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0621556441 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479165931 A.U. after 8 cycles Convg = 0.4905D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000129747 RMS 0.000024642 Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D+00 RLast= 1.62D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00004 0.00057 0.00150 0.00259 0.00362 Eigenvalues --- 0.00484 0.02011 0.04630 0.05053 0.05277 Eigenvalues --- 0.05351 0.05464 0.06056 0.06214 0.07196 Eigenvalues --- 0.11099 0.11382 0.11571 0.13584 0.13766 Eigenvalues --- 0.14249 0.14281 0.15992 0.16394 0.16422 Eigenvalues --- 0.16477 0.16799 0.19502 0.21088 0.21518 Eigenvalues --- 0.22206 0.23729 0.25751 0.28233 0.30804 Eigenvalues --- 0.34144 0.34296 0.34464 0.34550 0.35204 Eigenvalues --- 0.42728 0.43405 0.46271 0.50802 0.51398 Eigenvalues --- 0.51435 0.64613 0.77054 0.97665 1.00542 Eigenvalues --- 1.311211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 0.77718 2.80893 -4.35041 1.76430 Cosine: 0.941 > 0.500 Length: 0.823 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00252665 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03214 0.00003 -0.00012 -0.00026 -0.00038 3.03176 R2 2.78685 -0.00002 0.00001 0.00001 0.00002 2.78687 R3 3.05779 -0.00011 0.00013 0.00015 0.00028 3.05807 R4 3.05800 -0.00013 0.00011 0.00069 0.00080 3.05879 R5 2.73930 0.00003 0.00001 -0.00030 -0.00029 2.73901 R6 2.88504 -0.00000 -0.00002 0.00007 0.00005 2.88509 R7 2.06935 -0.00000 0.00000 0.00004 0.00004 2.06939 R8 2.06961 0.00000 -0.00001 -0.00000 -0.00002 2.06959 R9 1.83537 -0.00007 0.00005 0.00003 0.00008 1.83545 R10 1.83537 -0.00007 0.00004 0.00008 0.00012 1.83549 R11 2.67787 0.00000 -0.00005 0.00014 0.00009 2.67796 R12 2.87709 -0.00000 -0.00007 0.00001 -0.00006 2.87702 R13 2.08198 0.00000 0.00001 -0.00006 -0.00005 2.08193 R14 1.83539 0.00001 -0.00001 -0.00005 -0.00007 1.83533 R15 2.68096 -0.00000 -0.00009 0.00002 -0.00007 2.68089 R16 1.83008 0.00001 0.00008 -0.00006 0.00003 1.83011 R17 2.08560 0.00001 0.00003 -0.00003 0.00000 2.08560 R18 2.07903 -0.00000 0.00007 -0.00002 0.00005 2.07908 A1 1.97892 -0.00000 0.00027 0.00013 0.00040 1.97932 A2 1.81699 0.00001 -0.00012 -0.00047 -0.00059 1.81640 A3 1.82151 0.00002 -0.00029 0.00041 0.00013 1.82164 A4 2.02864 -0.00001 -0.00015 0.00021 0.00005 2.02869 A5 2.02803 -0.00001 -0.00003 -0.00024 -0.00028 2.02776 A6 1.76045 0.00000 0.00029 -0.00005 0.00024 1.76068 A7 2.12873 -0.00003 0.00010 0.00034 0.00044 2.12917 A8 1.85381 -0.00000 -0.00005 0.00008 0.00003 1.85384 A9 1.90394 -0.00000 0.00014 -0.00017 -0.00003 1.90391 A10 1.90046 -0.00001 -0.00014 0.00033 0.00019 1.90065 A11 1.95220 -0.00000 -0.00001 -0.00001 -0.00002 1.95218 A12 1.93455 0.00001 0.00004 -0.00016 -0.00012 1.93443 A13 1.91707 0.00000 0.00001 -0.00006 -0.00004 1.91702 A14 1.90895 0.00000 0.00003 -0.00026 -0.00023 1.90872 A15 1.90989 0.00001 0.00002 -0.00022 -0.00021 1.90968 A16 1.92573 -0.00000 0.00000 -0.00010 -0.00010 1.92563 A17 1.93736 -0.00001 -0.00008 0.00027 0.00019 1.93754 A18 1.89342 0.00000 -0.00000 -0.00010 -0.00011 1.89331 A19 1.88751 0.00001 -0.00002 -0.00007 -0.00008 1.88743 A20 1.93583 -0.00000 0.00005 -0.00000 0.00004 1.93587 A21 1.88388 -0.00000 0.00005 0.00001 0.00006 1.88395 A22 1.85929 -0.00000 -0.00004 0.00025 0.00021 1.85950 A23 1.88471 -0.00001 -0.00018 0.00008 -0.00010 1.88461 A24 1.88808 -0.00003 -0.00023 0.00012 -0.00010 1.88797 A25 1.90846 0.00001 -0.00013 0.00009 -0.00004 1.90842 A26 1.88667 0.00001 0.00006 -0.00006 0.00000 1.88667 A27 1.93979 0.00001 0.00017 0.00003 0.00020 1.93999 A28 1.95315 0.00001 0.00007 -0.00011 -0.00004 1.95311 A29 1.88671 -0.00000 0.00005 -0.00007 -0.00002 1.88669 D1 3.11055 -0.00000 -0.00026 -0.00085 -0.00111 3.10943 D2 -0.95183 -0.00001 -0.00036 -0.00086 -0.00122 -0.95305 D3 0.88718 0.00000 -0.00019 -0.00093 -0.00112 0.88606 D4 -2.01967 -0.00003 -0.00059 -0.00937 -0.00996 -2.02963 D5 0.16991 -0.00003 -0.00042 -0.00944 -0.00987 0.16004 D6 2.37888 -0.00005 -0.00034 -0.00966 -0.01001 2.36888 D7 1.98867 -0.00003 0.00274 -0.00934 -0.00660 1.98207 D8 -0.20405 -0.00003 0.00263 -0.00967 -0.00704 -0.21109 D9 -2.41343 -0.00001 0.00263 -0.00975 -0.00712 -2.42055 D10 -3.07245 -0.00002 -0.00314 0.00494 0.00181 -3.07065 D11 1.10378 -0.00002 -0.00317 0.00500 0.00183 1.10561 D12 -0.98828 -0.00002 -0.00319 0.00497 0.00178 -0.98650 D13 0.99693 -0.00000 -0.00043 0.00157 0.00114 0.99807 D14 3.08910 0.00000 -0.00050 0.00160 0.00109 3.09020 D15 -1.12695 -0.00000 -0.00049 0.00170 0.00122 -1.12574 D16 3.07245 -0.00000 -0.00030 0.00141 0.00111 3.07356 D17 -1.11856 -0.00000 -0.00037 0.00143 0.00106 -1.11750 D18 0.94857 -0.00000 -0.00036 0.00154 0.00118 0.94975 D19 -1.06480 0.00000 -0.00026 0.00121 0.00095 -1.06385 D20 1.02737 0.00001 -0.00033 0.00124 0.00091 1.02827 D21 3.09450 0.00000 -0.00032 0.00134 0.00103 3.09552 D22 -1.00340 0.00001 -0.00020 -0.00499 -0.00519 -1.00859 D23 -3.12539 0.00001 -0.00009 -0.00522 -0.00530 -3.13070 D24 1.09518 0.00001 -0.00017 -0.00519 -0.00536 1.08982 D25 2.85303 -0.00000 -0.00026 0.00034 0.00007 2.85310 D26 0.73814 0.00000 -0.00026 0.00018 -0.00008 0.73806 D27 -1.31197 -0.00000 -0.00028 0.00025 -0.00004 -1.31200 D28 -1.31535 -0.00000 -0.00033 0.00034 0.00001 -1.31534 D29 2.85294 0.00000 -0.00032 0.00018 -0.00014 2.85280 D30 0.80283 -0.00000 -0.00034 0.00025 -0.00010 0.80274 D31 0.78015 0.00000 -0.00025 0.00030 0.00005 0.78021 D32 -1.33474 0.00000 -0.00024 0.00014 -0.00010 -1.33484 D33 2.89834 -0.00000 -0.00026 0.00021 -0.00005 2.89829 D34 2.89154 -0.00001 0.00524 -0.00025 0.00499 2.89653 D35 -1.29629 -0.00001 0.00504 -0.00005 0.00500 -1.29129 D36 0.81499 0.00000 0.00527 -0.00020 0.00508 0.82007 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013346 0.001800 NO RMS Displacement 0.002526 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604340 0.000000 3 O 1.474746 2.574602 0.000000 4 C 2.671840 1.449420 3.926680 0.000000 5 O 1.618263 2.540708 2.627479 3.064159 0.000000 6 O 1.618643 2.546190 2.627042 3.037567 2.495514 7 C 3.925543 2.380703 4.927590 1.526726 4.453209 8 O 4.241191 2.751997 4.988207 2.417124 5.193502 9 O 6.284679 4.753192 7.292855 3.720659 6.608467 10 C 5.166841 3.747698 6.318556 2.513107 5.460892 11 H 2.953184 2.082788 4.281336 1.095074 2.728484 12 H 2.900713 2.080518 4.231360 1.095180 3.397792 13 H 2.145773 3.155177 2.629776 3.867322 0.971278 14 H 2.146795 3.141221 2.634276 3.812211 3.255840 15 H 4.193455 2.641651 5.032785 2.147299 4.573558 16 H 3.726293 2.319458 4.245115 2.538072 4.858942 17 H 7.069513 5.580993 8.140777 4.441414 7.349331 18 H 5.240241 3.990182 6.511957 2.617509 5.204442 19 H 5.402840 4.100461 6.585724 2.859753 5.837171 6 7 8 9 10 6 O 0.000000 7 C 4.386684 0.000000 8 O 4.552158 1.417116 0.000000 9 O 6.635596 2.382799 2.915926 0.000000 10 C 5.351488 1.522454 2.381099 1.418667 0.000000 11 H 3.435396 2.185097 3.373811 3.990433 2.817676 12 H 2.639526 2.172492 2.700769 4.116331 2.761833 13 H 3.239720 5.144519 5.870215 7.281706 6.225040 14 H 0.971300 5.025618 4.948242 7.287251 6.047363 15 H 4.995639 1.101710 2.082494 2.493375 2.136595 16 H 4.222666 1.932661 0.971214 3.753601 3.217536 17 H 7.275681 3.214508 3.661079 0.968453 1.949034 18 H 5.418468 2.156172 3.318435 2.088225 1.103652 19 H 5.269532 2.137519 2.503108 2.094669 1.100203 11 12 13 14 15 11 H 0.000000 12 H 1.792367 0.000000 13 H 3.495270 4.314476 0.000000 14 H 4.334933 3.378740 3.849035 0.000000 15 H 2.470492 3.067336 5.100183 5.648655 0.000000 16 H 3.528112 2.930261 5.441267 4.516291 2.322657 17 H 4.664949 4.675850 8.065622 7.929822 3.439981 18 H 2.483021 2.877673 5.965363 6.227268 2.575671 19 H 3.343063 2.679560 6.685709 5.884963 3.029157 16 17 18 19 16 H 0.000000 17 H 4.564063 0.000000 18 H 4.042844 2.421112 0.000000 19 H 3.411181 2.266336 1.784080 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028411 0.050254 -0.084827 2 8 0 -0.477085 0.316422 -0.395389 3 8 0 -2.931315 1.011686 -0.744591 4 6 0 0.573103 -0.493490 0.189389 5 8 0 -2.243552 -1.508475 -0.462786 6 8 0 -2.109676 -0.013036 1.530536 7 6 0 1.892418 0.129720 -0.259954 8 8 0 1.955219 1.488794 0.136521 9 8 0 4.242635 -0.246244 -0.373381 10 6 0 3.078422 -0.599191 0.356448 11 1 0 0.468421 -1.524843 -0.163513 12 1 0 0.479206 -0.462557 1.280097 13 1 0 -2.868160 -1.576981 -1.203428 14 1 0 -2.623684 0.743322 1.857861 15 1 0 1.968018 0.035554 -1.355026 16 1 0 1.185215 1.928342 -0.259897 17 1 0 5.014173 -0.522738 0.142546 18 1 0 2.898885 -1.687461 0.317933 19 1 0 3.150627 -0.301878 1.413253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8195283 0.4757167 0.4574249 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0457618745 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479166887 A.U. after 8 cycles Convg = 0.6483D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000317303 RMS 0.000052546 Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.50D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00003 0.00046 0.00139 0.00259 0.00321 Eigenvalues --- 0.00445 0.01805 0.04631 0.05052 0.05191 Eigenvalues --- 0.05351 0.05464 0.06052 0.06215 0.07198 Eigenvalues --- 0.11167 0.11382 0.11608 0.13584 0.13767 Eigenvalues --- 0.14226 0.14259 0.15988 0.16400 0.16416 Eigenvalues --- 0.16457 0.16808 0.19504 0.20911 0.21524 Eigenvalues --- 0.22203 0.24024 0.25817 0.28234 0.30954 Eigenvalues --- 0.34140 0.34290 0.34465 0.34542 0.35260 Eigenvalues --- 0.42768 0.43411 0.45652 0.50945 0.51393 Eigenvalues --- 0.51580 0.64291 0.77051 0.95767 1.00420 Eigenvalues --- 1.048431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.86967 0.13033 Cosine: 0.999 > 0.500 Length: 0.947 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00379691 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03176 0.00009 0.00005 -0.00043 -0.00038 3.03139 R2 2.78687 -0.00003 -0.00000 -0.00001 -0.00001 2.78685 R3 3.05807 -0.00024 -0.00004 0.00008 0.00004 3.05812 R4 3.05879 -0.00032 -0.00010 0.00075 0.00065 3.05944 R5 2.73901 0.00008 0.00004 -0.00038 -0.00035 2.73866 R6 2.88509 -0.00001 -0.00001 0.00003 0.00002 2.88512 R7 2.06939 -0.00001 -0.00001 0.00005 0.00004 2.06944 R8 2.06959 0.00000 0.00000 -0.00001 -0.00001 2.06958 R9 1.83545 -0.00011 -0.00001 -0.00002 -0.00003 1.83542 R10 1.83549 -0.00011 -0.00002 0.00004 0.00003 1.83552 R11 2.67796 -0.00001 -0.00001 0.00012 0.00011 2.67807 R12 2.87702 0.00001 0.00001 -0.00009 -0.00008 2.87694 R13 2.08193 0.00001 0.00001 -0.00006 -0.00005 2.08188 R14 1.83533 0.00001 0.00001 -0.00008 -0.00007 1.83526 R15 2.68089 0.00001 0.00001 0.00001 0.00002 2.68091 R16 1.83011 0.00001 -0.00000 -0.00003 -0.00004 1.83007 R17 2.08560 0.00000 -0.00000 -0.00004 -0.00004 2.08556 R18 2.07908 -0.00000 -0.00001 -0.00000 -0.00001 2.07907 A1 1.97932 -0.00003 -0.00005 0.00015 0.00010 1.97941 A2 1.81640 0.00003 0.00008 -0.00057 -0.00049 1.81591 A3 1.82164 0.00006 -0.00002 0.00051 0.00049 1.82213 A4 2.02869 0.00000 -0.00001 0.00023 0.00022 2.02891 A5 2.02776 -0.00002 0.00004 -0.00031 -0.00028 2.02748 A6 1.76068 -0.00002 -0.00003 -0.00002 -0.00005 1.76063 A7 2.12917 -0.00007 -0.00006 0.00043 0.00037 2.12955 A8 1.85384 -0.00000 -0.00000 0.00005 0.00004 1.85389 A9 1.90391 -0.00000 0.00000 -0.00006 -0.00006 1.90385 A10 1.90065 -0.00001 -0.00003 0.00025 0.00023 1.90088 A11 1.95218 0.00000 0.00000 -0.00001 -0.00001 1.95217 A12 1.93443 0.00001 0.00002 -0.00015 -0.00014 1.93430 A13 1.91702 0.00000 0.00001 -0.00006 -0.00006 1.91697 A14 1.90872 0.00001 0.00003 -0.00013 -0.00010 1.90862 A15 1.90968 0.00001 0.00003 -0.00008 -0.00005 1.90963 A16 1.92563 0.00000 0.00001 -0.00012 -0.00011 1.92552 A17 1.93754 -0.00001 -0.00002 0.00029 0.00026 1.93781 A18 1.89331 0.00001 0.00001 -0.00009 -0.00007 1.89324 A19 1.88743 0.00001 0.00001 -0.00020 -0.00019 1.88724 A20 1.93587 -0.00001 -0.00001 0.00003 0.00002 1.93590 A21 1.88395 -0.00000 -0.00001 0.00010 0.00009 1.88404 A22 1.85950 -0.00002 -0.00003 0.00015 0.00012 1.85962 A23 1.88461 -0.00000 0.00001 0.00001 0.00002 1.88463 A24 1.88797 -0.00002 0.00001 0.00003 0.00004 1.88801 A25 1.90842 0.00001 0.00000 0.00002 0.00003 1.90845 A26 1.88667 0.00001 -0.00000 0.00002 0.00002 1.88669 A27 1.93999 -0.00000 -0.00003 -0.00002 -0.00004 1.93995 A28 1.95311 0.00001 0.00001 -0.00001 0.00000 1.95311 A29 1.88669 -0.00000 0.00000 -0.00004 -0.00004 1.88665 D1 3.10943 0.00000 0.00014 -0.00136 -0.00121 3.10822 D2 -0.95305 0.00001 0.00016 -0.00139 -0.00123 -0.95428 D3 0.88606 0.00001 0.00015 -0.00143 -0.00129 0.88477 D4 -2.02963 -0.00002 0.00130 -0.01273 -0.01143 -2.04105 D5 0.16004 -0.00004 0.00129 -0.01283 -0.01154 0.14850 D6 2.36888 -0.00008 0.00130 -0.01310 -0.01180 2.35708 D7 1.98207 -0.00005 0.00086 -0.01129 -0.01043 1.97163 D8 -0.21109 -0.00003 0.00092 -0.01168 -0.01076 -0.22185 D9 -2.42055 -0.00000 0.00093 -0.01176 -0.01083 -2.43138 D10 -3.07065 -0.00003 -0.00024 0.00356 0.00332 -3.06732 D11 1.10561 -0.00003 -0.00024 0.00358 0.00334 1.10895 D12 -0.98650 -0.00002 -0.00023 0.00354 0.00331 -0.98319 D13 0.99807 -0.00001 -0.00015 0.00111 0.00096 0.99904 D14 3.09020 -0.00000 -0.00014 0.00097 0.00083 3.09103 D15 -1.12574 -0.00000 -0.00016 0.00121 0.00105 -1.12469 D16 3.07356 -0.00001 -0.00014 0.00106 0.00092 3.07448 D17 -1.11750 -0.00000 -0.00014 0.00092 0.00078 -1.11672 D18 0.94975 -0.00001 -0.00015 0.00116 0.00100 0.95075 D19 -1.06385 0.00000 -0.00012 0.00086 0.00074 -1.06311 D20 1.02827 0.00001 -0.00012 0.00072 0.00060 1.02888 D21 3.09552 0.00001 -0.00013 0.00096 0.00082 3.09635 D22 -1.00859 0.00003 0.00068 -0.00582 -0.00514 -1.01373 D23 -3.13070 0.00004 0.00069 -0.00597 -0.00528 -3.13598 D24 1.08982 0.00004 0.00070 -0.00599 -0.00529 1.08453 D25 2.85310 -0.00000 -0.00001 -0.00019 -0.00020 2.85290 D26 0.73806 0.00001 0.00001 -0.00020 -0.00019 0.73787 D27 -1.31200 -0.00000 0.00000 -0.00017 -0.00017 -1.31217 D28 -1.31534 -0.00000 -0.00000 -0.00029 -0.00030 -1.31564 D29 2.85280 0.00001 0.00002 -0.00030 -0.00029 2.85251 D30 0.80274 -0.00000 0.00001 -0.00028 -0.00026 0.80247 D31 0.78021 -0.00000 -0.00001 -0.00032 -0.00032 0.77988 D32 -1.33484 0.00000 0.00001 -0.00032 -0.00031 -1.33515 D33 2.89829 -0.00000 0.00001 -0.00030 -0.00029 2.89800 D34 2.89653 -0.00001 -0.00065 -0.00202 -0.00267 2.89386 D35 -1.29129 -0.00001 -0.00065 -0.00199 -0.00264 -1.29393 D36 0.82007 -0.00001 -0.00066 -0.00206 -0.00272 0.81735 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.018220 0.001800 NO RMS Displacement 0.003796 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604141 0.000000 3 O 1.474740 2.574508 0.000000 4 C 2.671780 1.449236 3.926549 0.000000 5 O 1.618285 2.540083 2.627672 3.064262 0.000000 6 O 1.618985 2.546790 2.627105 3.037866 2.495744 7 C 3.925263 2.380606 4.927130 1.526737 4.454134 8 O 4.239957 2.752424 4.986960 2.417087 5.193421 9 O 6.284595 4.753011 7.292401 3.720795 6.610052 10 C 5.166805 3.747689 6.318284 2.513310 5.461965 11 H 2.954616 2.082605 4.282467 1.095098 2.730308 12 H 2.899648 2.080521 4.230501 1.095176 3.396221 13 H 2.145713 3.159146 2.629141 3.872249 0.971263 14 H 2.147077 3.137408 2.635292 3.807460 3.259216 15 H 4.193588 2.641004 5.032492 2.147234 4.575655 16 H 3.727892 2.322428 4.246037 2.540384 4.861285 17 H 7.069316 5.580718 8.140074 4.441607 7.351199 18 H 5.240819 3.990049 6.512256 2.617739 5.206051 19 H 5.402457 4.100850 6.585250 2.860080 5.837375 6 7 8 9 10 6 O 0.000000 7 C 4.385830 0.000000 8 O 4.549361 1.417173 0.000000 9 O 6.634883 2.382809 2.915969 0.000000 10 C 5.351037 1.522412 2.380948 1.418677 0.000000 11 H 3.437655 2.185119 3.373845 3.990371 2.817584 12 H 2.638588 2.172401 2.700256 4.116679 2.762258 13 H 3.236184 5.152090 5.875921 7.290855 6.232393 14 H 0.971314 5.017724 4.936476 7.278909 6.039961 15 H 4.995372 1.101682 2.082539 2.493338 2.136606 16 H 4.223813 1.932767 0.971176 3.751940 3.217454 17 H 7.274633 3.214226 3.659850 0.968434 1.949045 18 H 5.419220 2.156140 3.318298 2.088189 1.103632 19 H 5.268440 2.137490 2.502793 2.094674 1.100197 11 12 13 14 15 11 H 0.000000 12 H 1.792348 0.000000 13 H 3.502445 4.315399 0.000000 14 H 4.334153 3.372522 3.848752 0.000000 15 H 2.470778 3.067224 5.110662 5.641944 0.000000 16 H 3.530053 2.933148 5.448790 4.508642 2.320859 17 H 4.665426 4.676060 8.074731 7.920851 3.440105 18 H 2.482898 2.878255 5.973084 6.222551 2.575830 19 H 3.342968 2.680135 6.690785 5.876396 3.029129 16 17 18 19 16 H 0.000000 17 H 4.561616 0.000000 18 H 4.043193 2.422076 0.000000 19 H 3.412008 2.265532 1.784034 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.028244 0.050353 -0.084961 2 8 0 -0.477119 0.314123 -0.397538 3 8 0 -2.930799 1.011661 -0.745368 4 6 0 0.573028 -0.494705 0.188357 5 8 0 -2.244864 -1.508831 -0.460284 6 8 0 -2.108697 -0.010349 1.530884 7 6 0 1.892314 0.129166 -0.260193 8 8 0 1.954311 1.488152 0.136915 9 8 0 4.242763 -0.245546 -0.373141 10 6 0 3.078540 -0.599158 0.356371 11 1 0 0.469289 -1.526289 -0.164222 12 1 0 0.478458 -0.463486 1.278995 13 1 0 -2.878121 -1.578486 -1.193418 14 1 0 -2.613578 0.752295 1.857872 15 1 0 1.968295 0.035496 -1.355253 16 1 0 1.186943 1.928619 -0.263484 17 1 0 5.014345 -0.519494 0.144041 18 1 0 2.899625 -1.687505 0.317706 19 1 0 3.150351 -0.301956 1.413228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8197156 0.4757463 0.4574552 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.0469785490 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479168634 A.U. after 8 cycles Convg = 0.8360D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000446058 RMS 0.000071979 Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.99D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00090 0.00000 0.00038 0.00212 0.00269 Eigenvalues --- 0.00350 0.00654 0.04595 0.04780 0.05056 Eigenvalues --- 0.05329 0.05464 0.06043 0.06208 0.07201 Eigenvalues --- 0.10873 0.11324 0.11591 0.13557 0.13766 Eigenvalues --- 0.13927 0.14254 0.15906 0.16055 0.16398 Eigenvalues --- 0.16432 0.16596 0.19219 0.19332 0.21453 Eigenvalues --- 0.22049 0.22176 0.25732 0.28234 0.31019 Eigenvalues --- 0.34074 0.34238 0.34447 0.34535 0.35209 Eigenvalues --- 0.38515 0.42544 0.43189 0.49881 0.51043 Eigenvalues --- 0.51321 0.54927 0.63508 0.77057 0.98357 Eigenvalues --- 1.004871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000896 Eigenvector: 1 R1 0.00882 R2 0.00018 R3 0.01098 R4 -0.00394 R5 -0.00283 R6 0.00037 R7 0.00053 R8 0.00009 R9 0.00285 R10 0.00151 R11 -0.00201 R12 -0.00123 R13 0.00037 R14 -0.00044 R15 -0.00068 R16 -0.00084 R17 -0.00134 R18 0.00081 A1 -0.00068 A2 0.01940 A3 -0.01875 A4 -0.00971 A5 0.01193 A6 -0.00244 A7 -0.00388 A8 -0.00078 A9 0.00307 A10 -0.00002 A11 0.00111 A12 -0.00291 A13 -0.00038 A14 -0.00281 A15 -0.00565 A16 0.00028 A17 -0.00055 A18 -0.00056 A19 -0.00319 A20 0.00192 A21 0.00218 A22 -0.00167 A23 -0.00133 A24 0.00415 A25 -0.00444 A26 0.00091 A27 -0.00137 A28 0.00069 A29 -0.00004 D1 0.02216 D2 0.02367 D3 0.02134 D4 0.44404 D5 0.45197 D6 0.45938 D7 0.34741 D8 0.35511 D9 0.36205 D10 -0.03445 D11 -0.03699 D12 -0.03833 D13 0.00543 D14 0.00126 D15 0.00325 D16 0.00928 D17 0.00510 D18 0.00710 D19 0.00747 D20 0.00329 D21 0.00528 D22 0.00319 D23 0.00574 D24 0.00392 D25 0.00657 D26 0.00836 D27 0.01035 D28 0.00451 D29 0.00630 D30 0.00829 D31 0.00624 D32 0.00803 D33 0.01001 D34 0.02740 D35 0.02375 D36 0.02321 Cosine: -0.211 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 3.89412 -2.89412 Cosine: 0.948 > 0.500 Length: 1.967 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.01043816 RMS(Int)= 0.00029657 Iteration 2 RMS(Cart)= 0.00029951 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03139 0.00018 -0.00050 -0.00049 -0.00099 3.03040 R2 2.78685 -0.00002 -0.00002 -0.00006 -0.00007 2.78678 R3 3.05812 -0.00032 0.00006 -0.00227 -0.00222 3.05590 R4 3.05944 -0.00045 0.00085 -0.00151 -0.00066 3.05878 R5 2.73866 0.00015 -0.00046 0.00126 0.00080 2.73946 R6 2.88512 -0.00002 0.00003 -0.00019 -0.00016 2.88496 R7 2.06944 -0.00001 0.00006 -0.00020 -0.00014 2.06929 R8 2.06958 0.00000 -0.00001 0.00002 0.00001 2.06960 R9 1.83542 -0.00010 -0.00004 -0.00064 -0.00067 1.83475 R10 1.83552 -0.00011 0.00004 -0.00056 -0.00053 1.83499 R11 2.67807 -0.00002 0.00014 0.00005 0.00020 2.67826 R12 2.87694 0.00002 -0.00011 0.00035 0.00024 2.87718 R13 2.08188 0.00001 -0.00007 0.00009 0.00002 2.08190 R14 1.83526 0.00003 -0.00009 0.00025 0.00016 1.83542 R15 2.68091 0.00001 0.00003 0.00020 0.00023 2.68114 R16 1.83007 0.00002 -0.00005 0.00014 0.00009 1.83017 R17 2.08556 0.00001 -0.00005 0.00026 0.00021 2.08578 R18 2.07907 -0.00000 -0.00001 -0.00021 -0.00022 2.07885 A1 1.97941 -0.00004 0.00013 -0.00058 -0.00045 1.97896 A2 1.81591 0.00003 -0.00065 -0.00140 -0.00205 1.81386 A3 1.82213 0.00006 0.00065 0.00204 0.00269 1.82482 A4 2.02891 0.00001 0.00029 0.00099 0.00128 2.03020 A5 2.02748 -0.00003 -0.00037 -0.00111 -0.00148 2.02600 A6 1.76063 -0.00002 -0.00006 0.00020 0.00014 1.76077 A7 2.12955 -0.00009 0.00049 -0.00049 -0.00000 2.12955 A8 1.85389 -0.00000 0.00006 -0.00001 0.00004 1.85393 A9 1.90385 -0.00000 -0.00008 -0.00013 -0.00021 1.90364 A10 1.90088 -0.00002 0.00030 -0.00081 -0.00051 1.90037 A11 1.95217 -0.00000 -0.00001 -0.00018 -0.00019 1.95198 A12 1.93430 0.00002 -0.00018 0.00087 0.00069 1.93499 A13 1.91697 0.00000 -0.00007 0.00021 0.00014 1.91711 A14 1.90862 0.00001 -0.00013 0.00093 0.00079 1.90941 A15 1.90963 0.00001 -0.00007 0.00130 0.00123 1.91086 A16 1.92552 0.00001 -0.00015 0.00022 0.00007 1.92559 A17 1.93781 -0.00003 0.00035 -0.00048 -0.00013 1.93768 A18 1.89324 0.00002 -0.00010 0.00033 0.00023 1.89347 A19 1.88724 0.00002 -0.00025 0.00081 0.00057 1.88781 A20 1.93590 -0.00001 0.00003 -0.00039 -0.00035 1.93554 A21 1.88404 -0.00000 0.00012 -0.00053 -0.00041 1.88363 A22 1.85962 -0.00002 0.00016 -0.00018 -0.00002 1.85960 A23 1.88463 -0.00000 0.00003 0.00028 0.00031 1.88494 A24 1.88801 -0.00003 0.00006 -0.00069 -0.00063 1.88738 A25 1.90845 0.00002 0.00004 0.00077 0.00081 1.90926 A26 1.88669 0.00001 0.00002 -0.00015 -0.00013 1.88656 A27 1.93995 -0.00000 -0.00006 -0.00000 -0.00006 1.93989 A28 1.95311 0.00001 0.00000 -0.00003 -0.00003 1.95308 A29 1.88665 -0.00000 -0.00005 0.00012 0.00007 1.88672 D1 3.10822 0.00001 -0.00160 -0.00092 -0.00252 3.10571 D2 -0.95428 0.00001 -0.00163 -0.00106 -0.00268 -0.95696 D3 0.88477 0.00002 -0.00170 -0.00063 -0.00233 0.88244 D4 -2.04105 -0.00003 -0.01510 -0.03941 -0.05451 -2.09556 D5 0.14850 -0.00005 -0.01525 -0.04060 -0.05585 0.09265 D6 2.35708 -0.00009 -0.01559 -0.04125 -0.05684 2.30023 D7 1.97163 -0.00006 -0.01378 -0.02868 -0.04246 1.92917 D8 -0.22185 -0.00004 -0.01421 -0.02879 -0.04300 -0.26485 D9 -2.43138 -0.00002 -0.01431 -0.02953 -0.04384 -2.47523 D10 -3.06732 -0.00003 0.00439 -0.00816 -0.00376 -3.07109 D11 1.10895 -0.00003 0.00441 -0.00786 -0.00345 1.10550 D12 -0.98319 -0.00002 0.00437 -0.00756 -0.00319 -0.98638 D13 0.99904 -0.00001 0.00127 -0.00419 -0.00292 0.99612 D14 3.09103 0.00000 0.00109 -0.00334 -0.00225 3.08878 D15 -1.12469 -0.00001 0.00139 -0.00406 -0.00268 -1.12737 D16 3.07448 -0.00001 0.00121 -0.00446 -0.00325 3.07123 D17 -1.11672 -0.00000 0.00103 -0.00361 -0.00258 -1.11930 D18 0.95075 -0.00001 0.00132 -0.00433 -0.00301 0.94774 D19 -1.06311 0.00000 0.00098 -0.00368 -0.00271 -1.06582 D20 1.02888 0.00002 0.00080 -0.00283 -0.00204 1.02684 D21 3.09635 0.00001 0.00109 -0.00355 -0.00246 3.09388 D22 -1.01373 0.00004 -0.00679 0.01425 0.00746 -1.00627 D23 -3.13598 0.00006 -0.00697 0.01419 0.00721 -3.12876 D24 1.08453 0.00006 -0.00699 0.01455 0.00756 1.09210 D25 2.85290 -0.00000 -0.00027 -0.00105 -0.00132 2.85159 D26 0.73787 0.00000 -0.00025 -0.00109 -0.00134 0.73653 D27 -1.31217 -0.00001 -0.00022 -0.00158 -0.00180 -1.31397 D28 -1.31564 -0.00000 -0.00039 -0.00055 -0.00094 -1.31658 D29 2.85251 0.00001 -0.00038 -0.00059 -0.00097 2.85154 D30 0.80247 -0.00000 -0.00035 -0.00108 -0.00142 0.80105 D31 0.77988 -0.00000 -0.00043 -0.00085 -0.00128 0.77861 D32 -1.33515 0.00001 -0.00041 -0.00089 -0.00130 -1.33645 D33 2.89800 -0.00000 -0.00038 -0.00138 -0.00176 2.89624 D34 2.89386 -0.00001 -0.00353 -0.00839 -0.01192 2.88194 D35 -1.29393 -0.00001 -0.00348 -0.00788 -0.01136 -1.30529 D36 0.81735 -0.00000 -0.00359 -0.00774 -0.01133 0.80602 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.052569 0.001800 NO RMS Displacement 0.010414 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603616 0.000000 3 O 1.474700 2.573647 0.000000 4 C 2.671679 1.449661 3.926200 0.000000 5 O 1.617112 2.536714 2.627671 3.062161 0.000000 6 O 1.618636 2.548752 2.625564 3.039876 2.494715 7 C 3.925140 2.380911 4.926589 1.526653 4.449665 8 O 4.239946 2.751080 4.984561 2.417159 5.189639 9 O 6.283949 4.753056 7.291609 3.720274 6.604638 10 C 5.166693 3.748033 6.317716 2.513233 5.459188 11 H 2.952925 2.082765 4.281889 1.095023 2.726324 12 H 2.900490 2.080527 4.229840 1.095184 3.398092 13 H 2.144949 3.177717 2.627098 3.892219 0.970906 14 H 2.147417 3.121757 2.639036 3.789048 3.270823 15 H 4.193655 2.642756 5.033616 2.147341 4.568518 16 H 3.723661 2.317379 4.240110 2.537190 4.853018 17 H 7.068750 5.580185 8.138301 4.441670 7.349281 18 H 5.240829 3.991414 6.512817 2.617962 5.204134 19 H 5.403200 4.100784 6.584092 2.860746 5.837897 6 7 8 9 10 6 O 0.000000 7 C 4.390390 0.000000 8 O 4.557857 1.417277 0.000000 9 O 6.638944 2.382466 2.916710 0.000000 10 C 5.354436 1.522539 2.381621 1.418799 0.000000 11 H 3.435259 2.184853 3.373678 3.989933 2.818451 12 H 2.642230 2.172831 2.702107 4.116506 2.761809 13 H 3.216634 5.176337 5.895263 7.317511 6.256732 14 H 0.971036 4.996653 4.913172 7.256085 6.017102 15 H 4.999133 1.101693 2.082390 2.491908 2.136422 16 H 4.227316 1.932903 0.971260 3.754751 3.218032 17 H 7.277742 3.212948 3.655481 0.968482 1.949392 18 H 5.419627 2.156929 3.319205 2.088343 1.103746 19 H 5.273955 2.137416 2.502865 2.094667 1.100079 11 12 13 14 15 11 H 0.000000 12 H 1.792379 0.000000 13 H 3.524897 4.327320 0.000000 14 H 4.319960 3.351593 3.842702 0.000000 15 H 2.469662 3.067605 5.140155 5.624388 0.000000 16 H 3.526838 2.930421 5.463472 4.481846 2.323452 17 H 4.668580 4.675179 8.103291 7.895143 3.439578 18 H 2.484666 2.876665 5.998711 6.201643 2.576860 19 H 3.345395 2.680921 6.711465 5.852058 3.028689 16 17 18 19 16 H 0.000000 17 H 4.559420 0.000000 18 H 4.043584 2.426736 0.000000 19 H 3.410736 2.262418 1.784077 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.027946 0.050446 -0.084890 2 8 0 -0.477188 0.316814 -0.394376 3 8 0 -2.929741 1.016797 -0.738857 4 6 0 0.573223 -0.494496 0.188660 5 8 0 -2.240697 -1.504938 -0.472919 6 8 0 -2.113733 -0.022856 1.529808 7 6 0 1.892505 0.129292 -0.259729 8 8 0 1.954515 1.488442 0.137184 9 8 0 4.242277 -0.246921 -0.374535 10 6 0 3.078634 -0.599706 0.356538 11 1 0 0.468291 -1.524953 -0.166618 12 1 0 0.479018 -0.465940 1.279411 13 1 0 -2.909403 -1.574028 -1.173433 14 1 0 -2.586301 0.756502 1.864757 15 1 0 1.968787 0.035808 -1.354795 16 1 0 1.183395 1.927423 -0.257807 17 1 0 5.014663 -0.511045 0.146633 18 1 0 2.899558 -1.688182 0.319041 19 1 0 3.151559 -0.301510 1.412916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8203749 0.4758139 0.4574814 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.1282871100 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479189110 A.U. after 10 cycles Convg = 0.5632D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000474142 RMS 0.000078989 Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -0.00268 0.00000 0.00035 0.00188 0.00268 Eigenvalues --- 0.00369 0.00557 0.03496 0.04623 0.04922 Eigenvalues --- 0.05085 0.05412 0.05880 0.06202 0.06512 Eigenvalues --- 0.07204 0.11310 0.11499 0.12627 0.13556 Eigenvalues --- 0.13920 0.13973 0.14264 0.15999 0.16406 Eigenvalues --- 0.16434 0.16753 0.17266 0.19248 0.20533 Eigenvalues --- 0.21545 0.22152 0.25464 0.28204 0.30891 Eigenvalues --- 0.33857 0.34131 0.34389 0.34459 0.35050 Eigenvalues --- 0.36816 0.42028 0.43128 0.45889 0.50909 Eigenvalues --- 0.51243 0.55686 0.62849 0.77054 0.98342 Eigenvalues --- 1.003011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002683 Eigenvector: 1 R1 -0.04090 R2 -0.00834 R3 -0.04845 R4 -0.06555 R5 -0.02047 R6 0.00457 R7 -0.00157 R8 0.00359 R9 -0.03807 R10 -0.03793 R11 0.01099 R12 0.00585 R13 -0.00021 R14 0.00337 R15 0.01258 R16 0.00166 R17 0.00774 R18 -0.00787 A1 -0.07118 A2 0.07247 A3 0.03291 A4 0.00652 A5 0.02885 A6 -0.06026 A7 0.00902 A8 0.00901 A9 -0.00328 A10 -0.00054 A11 -0.00129 A12 -0.00092 A13 -0.00268 A14 0.04006 A15 0.04847 A16 -0.00452 A17 0.00477 A18 0.00160 A19 0.02208 A20 -0.01341 A21 -0.01083 A22 0.02043 A23 0.00667 A24 -0.02315 A25 0.03832 A26 -0.01210 A27 0.00374 A28 -0.00766 A29 0.00183 D1 -0.01511 D2 0.00058 D3 -0.02947 D4 0.43106 D5 0.39995 D6 0.39486 D7 0.29032 D8 0.33753 D9 0.35723 D10 -0.08761 D11 -0.08947 D12 -0.08396 D13 0.00069 D14 0.02846 D15 0.01902 D16 0.00157 D17 0.02934 D18 0.01990 D19 -0.00348 D20 0.02429 D21 0.01485 D22 0.13327 D23 0.11611 D24 0.12357 D25 -0.00912 D26 -0.02239 D27 -0.03885 D28 0.00253 D29 -0.01074 D30 -0.02720 D31 -0.00716 D32 -0.02044 D33 -0.03690 D34 -0.16152 D35 -0.12687 D36 -0.12721 Cosine: -0.408 < 0.970 Cut down GDIIS permanently because of the cosine check. E 8 Eigenvalues --- -0.00268 0.00000 0.00035 0.00188 0.00268 Eigenvalues --- 0.00369 0.00557 0.03496 0.04623 0.04922 Eigenvalues --- 0.05085 0.05412 0.05880 0.06202 0.06512 Eigenvalues --- 0.07204 0.11310 0.11499 0.12627 0.13556 Eigenvalues --- 0.13920 0.13973 0.14264 0.15999 0.16406 Eigenvalues --- 0.16434 0.16753 0.17266 0.19248 0.20533 Eigenvalues --- 0.21545 0.22152 0.25464 0.28204 0.30891 Eigenvalues --- 0.33857 0.34131 0.34389 0.34459 0.35050 Eigenvalues --- 0.36816 0.42028 0.43128 0.45889 0.50909 Eigenvalues --- 0.51243 0.55686 0.62849 0.77054 0.98342 Eigenvalues --- 1.003011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002683 Eigenvector: 1 R1 -0.04090 R2 -0.00834 R3 -0.04845 R4 -0.06555 R5 -0.02047 R6 0.00457 R7 -0.00157 R8 0.00359 R9 -0.03807 R10 -0.03793 R11 0.01099 R12 0.00585 R13 -0.00021 R14 0.00337 R15 0.01258 R16 0.00166 R17 0.00774 R18 -0.00787 A1 -0.07118 A2 0.07247 A3 0.03291 A4 0.00652 A5 0.02885 A6 -0.06026 A7 0.00902 A8 0.00901 A9 -0.00328 A10 -0.00054 A11 -0.00129 A12 -0.00092 A13 -0.00268 A14 0.04006 A15 0.04847 A16 -0.00452 A17 0.00477 A18 0.00160 A19 0.02208 A20 -0.01341 A21 -0.01083 A22 0.02043 A23 0.00667 A24 -0.02315 A25 0.03832 A26 -0.01210 A27 0.00374 A28 -0.00766 A29 0.00183 D1 -0.01511 D2 0.00058 D3 -0.02947 D4 0.43106 D5 0.39995 D6 0.39486 D7 0.29032 D8 0.33753 D9 0.35723 D10 -0.08761 D11 -0.08947 D12 -0.08396 D13 0.00069 D14 0.02846 D15 0.01902 D16 0.00157 D17 0.02934 D18 0.01990 D19 -0.00348 D20 0.02429 D21 0.01485 D22 0.13327 D23 0.11611 D24 0.12357 D25 -0.00912 D26 -0.02239 D27 -0.03885 D28 0.00253 D29 -0.01074 D30 -0.02720 D31 -0.00716 D32 -0.02044 D33 -0.03690 D34 -0.16152 D35 -0.12687 D36 -0.12721 Quadratic step=2.081D-01 exceeds max=1.768D-01 adjusted using Lamda=-2.725D-05. Angle between NR and scaled steps= 6.25 degrees. Angle between quadratic step and forces= 71.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02592956 RMS(Int)= 0.00064975 Iteration 2 RMS(Cart)= 0.00065080 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03040 0.00047 0.00000 0.00679 0.00679 3.03718 R2 2.78678 0.00006 0.00000 0.00126 0.00126 2.78804 R3 3.05590 0.00010 0.00000 0.00743 0.00743 3.06333 R4 3.05878 0.00012 0.00000 0.00984 0.00984 3.06862 R5 2.73946 0.00000 0.00000 0.00266 0.00266 2.74212 R6 2.88496 -0.00000 0.00000 -0.00067 -0.00067 2.88429 R7 2.06929 0.00001 0.00000 0.00030 0.00030 2.06959 R8 2.06960 -0.00001 0.00000 -0.00050 -0.00050 2.06910 R9 1.83475 0.00019 0.00000 0.00570 0.00570 1.84045 R10 1.83499 0.00019 0.00000 0.00568 0.00568 1.84067 R11 2.67826 -0.00011 0.00000 -0.00138 -0.00138 2.67689 R12 2.87718 -0.00004 0.00000 -0.00061 -0.00061 2.87657 R13 2.08190 0.00000 0.00000 0.00001 0.00001 2.08191 R14 1.83542 -0.00003 0.00000 -0.00057 -0.00057 1.83485 R15 2.68114 -0.00002 0.00000 -0.00115 -0.00115 2.67999 R16 1.83017 -0.00005 0.00000 -0.00092 -0.00092 1.82925 R17 2.08578 -0.00007 0.00000 -0.00153 -0.00153 2.08424 R18 2.07885 0.00004 0.00000 0.00058 0.00058 2.07943 A1 1.97896 0.00011 0.00000 0.01206 0.01206 1.99102 A2 1.81386 -0.00012 0.00000 -0.01168 -0.01166 1.80221 A3 1.82482 -0.00007 0.00000 -0.00615 -0.00612 1.81870 A4 2.03020 -0.00001 0.00000 -0.00196 -0.00194 2.02826 A5 2.02600 -0.00005 0.00000 -0.00524 -0.00523 2.02077 A6 1.76077 0.00012 0.00000 0.01159 0.01158 1.77236 A7 2.12955 -0.00003 0.00000 -0.00186 -0.00186 2.12769 A8 1.85393 -0.00001 0.00000 -0.00118 -0.00118 1.85275 A9 1.90364 0.00001 0.00000 0.00044 0.00044 1.90408 A10 1.90037 -0.00000 0.00000 0.00039 0.00039 1.90076 A11 1.95198 0.00001 0.00000 0.00022 0.00022 1.95221 A12 1.93499 -0.00001 0.00000 -0.00034 -0.00034 1.93465 A13 1.91711 0.00000 0.00000 0.00044 0.00044 1.91755 A14 1.90941 0.00002 0.00000 -0.00611 -0.00611 1.90330 A15 1.91086 -0.00000 0.00000 -0.00764 -0.00764 1.90322 A16 1.92559 0.00003 0.00000 0.00077 0.00077 1.92635 A17 1.93768 -0.00000 0.00000 0.00018 0.00018 1.93786 A18 1.89347 -0.00001 0.00000 -0.00044 -0.00044 1.89303 A19 1.88781 -0.00006 0.00000 -0.00402 -0.00402 1.88379 A20 1.93554 0.00001 0.00000 0.00181 0.00181 1.93735 A21 1.88363 0.00002 0.00000 0.00175 0.00175 1.88538 A22 1.85960 -0.00011 0.00000 -0.00283 -0.00283 1.85677 A23 1.88494 -0.00001 0.00000 0.00039 0.00039 1.88532 A24 1.88738 0.00013 0.00000 0.00595 0.00595 1.89333 A25 1.90926 -0.00009 0.00000 -0.00506 -0.00506 1.90420 A26 1.88656 0.00000 0.00000 0.00141 0.00140 1.88796 A27 1.93989 -0.00003 0.00000 -0.00282 -0.00281 1.93708 A28 1.95308 -0.00003 0.00000 0.00102 0.00101 1.95408 A29 1.88672 0.00002 0.00000 -0.00060 -0.00060 1.88613 D1 3.10571 0.00005 0.00000 0.00363 0.00364 3.10934 D2 -0.95696 0.00002 0.00000 0.00033 0.00030 -0.95666 D3 0.88244 0.00009 0.00000 0.00694 0.00696 0.88940 D4 -2.09556 -0.00013 0.00000 -0.07602 -0.07606 -2.17162 D5 0.09265 -0.00008 0.00000 -0.07084 -0.07084 0.02181 D6 2.30023 -0.00006 0.00000 -0.06990 -0.06987 2.23036 D7 1.92917 -0.00003 0.00000 -0.01985 -0.01984 1.90934 D8 -0.26485 -0.00009 0.00000 -0.02716 -0.02717 -0.29202 D9 -2.47523 -0.00014 0.00000 -0.03025 -0.03026 -2.50549 D10 -3.07109 0.00001 0.00000 0.01960 0.01960 -3.05149 D11 1.10550 -0.00000 0.00000 0.01977 0.01977 1.12527 D12 -0.98638 -0.00001 0.00000 0.01874 0.01874 -0.96763 D13 0.99612 0.00002 0.00000 0.00368 0.00368 0.99980 D14 3.08878 -0.00004 0.00000 -0.00073 -0.00073 3.08805 D15 -1.12737 -0.00001 0.00000 0.00125 0.00125 -1.12612 D16 3.07123 0.00003 0.00000 0.00361 0.00361 3.07483 D17 -1.11930 -0.00002 0.00000 -0.00080 -0.00080 -1.12010 D18 0.94774 -0.00000 0.00000 0.00117 0.00117 0.94892 D19 -1.06582 0.00003 0.00000 0.00409 0.00409 -1.06173 D20 1.02684 -0.00003 0.00000 -0.00032 -0.00032 1.02652 D21 3.09388 -0.00000 0.00000 0.00166 0.00166 3.09554 D22 -1.00627 -0.00001 0.00000 -0.02122 -0.02122 -1.02749 D23 -3.12876 0.00001 0.00000 -0.01935 -0.01935 3.13507 D24 1.09210 0.00001 0.00000 -0.02008 -0.02008 1.07202 D25 2.85159 -0.00001 0.00000 0.00087 0.00086 2.85245 D26 0.73653 -0.00000 0.00000 0.00368 0.00368 0.74021 D27 -1.31397 0.00002 0.00000 0.00638 0.00638 -1.30758 D28 -1.31658 -0.00001 0.00000 -0.00067 -0.00068 -1.31726 D29 2.85154 -0.00000 0.00000 0.00214 0.00214 2.85369 D30 0.80105 0.00002 0.00000 0.00484 0.00485 0.80590 D31 0.77861 -0.00002 0.00000 0.00021 0.00021 0.77882 D32 -1.33645 -0.00000 0.00000 0.00303 0.00303 -1.33342 D33 2.89624 0.00002 0.00000 0.00573 0.00573 2.90197 D34 2.88194 0.00005 0.00000 -0.05444 -0.05443 2.82750 D35 -1.30529 0.00000 0.00000 -0.05857 -0.05857 -1.36386 D36 0.80602 -0.00002 0.00000 -0.06060 -0.06061 0.74541 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.112325 0.001800 NO RMS Displacement 0.025950 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607208 0.000000 3 O 1.475367 2.587384 0.000000 4 C 2.674709 1.451070 3.937711 0.000000 5 O 1.621043 2.531005 2.630045 3.050777 0.000000 6 O 1.623842 2.549655 2.626327 3.039746 2.513686 7 C 3.927059 2.380683 4.941337 1.526300 4.444269 8 O 4.236585 2.752648 4.999951 2.416920 5.181468 9 O 6.291071 4.757432 7.312388 3.722887 6.605523 10 C 5.168226 3.748118 6.330477 2.512830 5.451424 11 H 2.963959 2.084424 4.294598 1.095181 2.721627 12 H 2.895144 2.081832 4.234581 1.094921 3.375097 13 H 2.146383 3.201216 2.621856 3.911138 0.973922 14 H 2.148941 3.112137 2.635115 3.781414 3.295241 15 H 4.200341 2.641041 5.051725 2.146711 4.572352 16 H 3.730295 2.326302 4.265059 2.544251 4.855662 17 H 7.068696 5.577559 8.148796 4.441357 7.352531 18 H 5.242440 3.987811 6.521539 2.613925 5.194377 19 H 5.397806 4.100253 6.592003 2.858466 5.819885 6 7 8 9 10 6 O 0.000000 7 C 4.378044 0.000000 8 O 4.528253 1.416549 0.000000 9 O 6.627761 2.386824 2.917903 0.000000 10 C 5.342440 1.522213 2.377314 1.418188 0.000000 11 H 3.454466 2.184819 3.373581 3.992481 2.818753 12 H 2.630703 2.172075 2.699935 4.116914 2.760938 13 H 3.209274 5.212864 5.924265 7.366707 6.288141 14 H 0.974042 4.969556 4.863831 7.228339 5.992475 15 H 4.994388 1.101697 2.083027 2.499815 2.137449 16 H 4.212174 1.930119 0.970960 3.749967 3.213293 17 H 7.253945 3.209394 3.630165 0.967996 1.948761 18 H 5.417469 2.152317 3.312914 2.085219 1.102934 19 H 5.250140 2.138401 2.501035 2.095067 1.100385 11 12 13 14 15 11 H 0.000000 12 H 1.792573 0.000000 13 H 3.552762 4.319393 0.000000 14 H 4.333629 3.339148 3.837904 0.000000 15 H 2.469626 3.066737 5.197048 5.602760 0.000000 16 H 3.532020 2.940318 5.501413 4.445423 2.314616 17 H 4.679879 4.667027 8.153471 7.850811 3.448480 18 H 2.480830 2.874593 6.026019 6.190850 2.572279 19 H 3.342532 2.677150 6.723688 5.817763 3.030891 16 17 18 19 16 H 0.000000 17 H 4.531841 0.000000 18 H 4.037434 2.445737 0.000000 19 H 3.412055 2.245349 1.783281 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.030410 -0.049363 -0.085220 2 8 0 0.477770 -0.302002 -0.414770 3 8 0 2.948605 -0.990757 -0.754101 4 6 0 -0.573527 0.499751 0.183201 5 8 0 2.234182 1.520245 -0.435346 6 8 0 2.095611 -0.031662 1.537216 7 6 0 -1.891676 -0.123216 -0.268450 8 8 0 -1.950270 -1.485560 0.115210 9 8 0 -4.247408 0.248697 -0.364023 10 6 0 -3.078312 0.592548 0.361400 11 1 0 -0.473388 1.535103 -0.159494 12 1 0 -0.475690 0.457370 1.272918 13 1 0 2.956626 1.610473 -1.082229 14 1 0 2.548676 -0.836761 1.845933 15 1 0 -1.970995 -0.017252 -1.362167 16 1 0 -1.189253 -1.920662 -0.302284 17 1 0 -5.014697 0.459225 0.187304 18 1 0 -2.900743 1.680689 0.331699 19 1 0 -3.143508 0.286078 1.416233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8230667 0.4753977 0.4572388 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.6321353912 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479133020 A.U. after 15 cycles Convg = 0.5903D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002569407 RMS 0.000748709 Step number 37 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.04D+00 RLast= 1.77D-01 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00000 0.00014 0.00058 0.00228 0.00273 Eigenvalues --- 0.00382 0.00714 0.04550 0.04764 0.05063 Eigenvalues --- 0.05392 0.05506 0.06059 0.06221 0.07201 Eigenvalues --- 0.10426 0.11313 0.11626 0.13453 0.13750 Eigenvalues --- 0.13961 0.14274 0.15956 0.16253 0.16388 Eigenvalues --- 0.16498 0.17180 0.17952 0.19209 0.21332 Eigenvalues --- 0.21786 0.22161 0.26013 0.28194 0.30529 Eigenvalues --- 0.34057 0.34288 0.34456 0.34582 0.35247 Eigenvalues --- 0.40243 0.42338 0.43516 0.50646 0.51165 Eigenvalues --- 0.51823 0.55781 0.64539 0.77054 0.98336 Eigenvalues --- 1.006051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Eigenvalues --- 0.00000 0.00014 0.00058 0.00228 0.00273 Eigenvalues --- 0.00382 0.00714 0.04550 0.04764 0.05063 Eigenvalues --- 0.05392 0.05506 0.06059 0.06221 0.07201 Eigenvalues --- 0.10426 0.11313 0.11626 0.13453 0.13750 Eigenvalues --- 0.13961 0.14274 0.15956 0.16253 0.16388 Eigenvalues --- 0.16498 0.17180 0.17952 0.19209 0.21332 Eigenvalues --- 0.21786 0.22161 0.26013 0.28194 0.30529 Eigenvalues --- 0.34057 0.34288 0.34456 0.34582 0.35247 Eigenvalues --- 0.40243 0.42338 0.43516 0.50646 0.51165 Eigenvalues --- 0.51823 0.55781 0.64539 0.77054 0.98336 Eigenvalues --- 1.006051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.904D+00 exceeds max=8.839D-02 adjusted using Lamda=-2.220D-03. Angle between NR and scaled steps= 20.60 degrees. Angle between quadratic step and forces= 73.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01093429 RMS(Int)= 0.00017004 Iteration 2 RMS(Cart)= 0.00016360 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03718 -0.00220 0.00000 -0.00100 -0.00100 3.03619 R2 2.78804 -0.00099 0.00000 -0.00136 -0.00136 2.78668 R3 3.06333 -0.00251 0.00000 -0.00773 -0.00773 3.05559 R4 3.06862 -0.00257 0.00000 -0.00677 -0.00677 3.06185 R5 2.74212 -0.00084 0.00000 -0.00514 -0.00514 2.73699 R6 2.88429 0.00017 0.00000 0.00136 0.00136 2.88565 R7 2.06959 -0.00015 0.00000 0.00020 0.00020 2.06979 R8 2.06910 0.00011 0.00000 0.00047 0.00047 2.06957 R9 1.84045 -0.00249 0.00000 -0.00506 -0.00506 1.83539 R10 1.84067 -0.00240 0.00000 -0.00468 -0.00468 1.83599 R11 2.67689 0.00079 0.00000 0.00195 0.00195 2.67884 R12 2.87657 0.00024 0.00000 0.00034 0.00034 2.87691 R13 2.08191 -0.00001 0.00000 -0.00042 -0.00042 2.08149 R14 1.83485 0.00027 0.00000 0.00010 0.00010 1.83495 R15 2.67999 0.00031 0.00000 0.00180 0.00180 2.68179 R16 1.82925 0.00019 0.00000 0.00020 0.00020 1.82945 R17 2.08424 0.00056 0.00000 0.00040 0.00040 2.08464 R18 2.07943 -0.00031 0.00000 -0.00049 -0.00049 2.07894 A1 1.99102 -0.00140 0.00000 -0.01156 -0.01156 1.97945 A2 1.80221 0.00127 0.00000 0.00697 0.00699 1.80920 A3 1.81870 0.00132 0.00000 0.00964 0.00966 1.82835 A4 2.02826 0.00036 0.00000 0.00384 0.00384 2.03211 A5 2.02077 0.00027 0.00000 0.00261 0.00262 2.02339 A6 1.77236 -0.00162 0.00000 -0.01022 -0.01023 1.76213 A7 2.12769 -0.00026 0.00000 -0.00074 -0.00074 2.12695 A8 1.85275 0.00008 0.00000 0.00145 0.00145 1.85420 A9 1.90408 -0.00017 0.00000 -0.00036 -0.00036 1.90372 A10 1.90076 -0.00002 0.00000 0.00112 0.00112 1.90187 A11 1.95221 0.00006 0.00000 -0.00004 -0.00004 1.95217 A12 1.93465 0.00003 0.00000 -0.00142 -0.00142 1.93323 A13 1.91755 0.00001 0.00000 -0.00062 -0.00062 1.91693 A14 1.90330 0.00032 0.00000 0.00567 0.00567 1.90897 A15 1.90322 0.00037 0.00000 0.00712 0.00712 1.91034 A16 1.92635 -0.00023 0.00000 -0.00098 -0.00098 1.92538 A17 1.93786 -0.00024 0.00000 0.00095 0.00095 1.93880 A18 1.89303 0.00017 0.00000 0.00043 0.00043 1.89346 A19 1.88379 0.00061 0.00000 0.00172 0.00172 1.88551 A20 1.93735 -0.00018 0.00000 -0.00116 -0.00116 1.93619 A21 1.88538 -0.00014 0.00000 -0.00097 -0.00097 1.88442 A22 1.85677 0.00073 0.00000 0.00218 0.00218 1.85895 A23 1.88532 0.00004 0.00000 0.00054 0.00054 1.88587 A24 1.89333 -0.00090 0.00000 -0.00126 -0.00127 1.89206 A25 1.90420 0.00067 0.00000 0.00362 0.00362 1.90782 A26 1.88796 -0.00008 0.00000 -0.00146 -0.00146 1.88650 A27 1.93708 0.00021 0.00000 0.00054 0.00054 1.93762 A28 1.95408 0.00026 0.00000 -0.00121 -0.00122 1.95287 A29 1.88613 -0.00014 0.00000 -0.00013 -0.00013 1.88600 D1 3.10934 0.00000 0.00000 -0.00370 -0.00370 3.10564 D2 -0.95666 0.00051 0.00000 -0.00102 -0.00105 -0.95771 D3 0.88940 -0.00041 0.00000 -0.00670 -0.00667 0.88274 D4 -2.17162 0.00037 0.00000 -0.01907 -0.01909 -2.19070 D5 0.02181 -0.00022 0.00000 -0.02608 -0.02607 -0.00426 D6 2.23036 -0.00090 0.00000 -0.02818 -0.02817 2.20220 D7 1.90934 -0.00060 0.00000 -0.04044 -0.04041 1.86892 D8 -0.29202 0.00000 0.00000 -0.03475 -0.03476 -0.32678 D9 -2.50549 0.00061 0.00000 -0.03351 -0.03353 -2.53901 D10 -3.05149 -0.00007 0.00000 0.00703 0.00703 -3.04446 D11 1.12527 -0.00009 0.00000 0.00644 0.00644 1.13171 D12 -0.96763 0.00001 0.00000 0.00675 0.00675 -0.96089 D13 0.99980 -0.00017 0.00000 0.00310 0.00310 1.00290 D14 3.08805 0.00029 0.00000 0.00523 0.00523 3.09328 D15 -1.12612 0.00008 0.00000 0.00487 0.00487 -1.12125 D16 3.07483 -0.00029 0.00000 0.00354 0.00354 3.07837 D17 -1.12010 0.00017 0.00000 0.00566 0.00566 -1.11444 D18 0.94892 -0.00004 0.00000 0.00530 0.00530 0.95422 D19 -1.06173 -0.00021 0.00000 0.00168 0.00168 -1.06005 D20 1.02652 0.00025 0.00000 0.00380 0.00380 1.03032 D21 3.09554 0.00004 0.00000 0.00345 0.00345 3.09899 D22 -1.02749 0.00010 0.00000 -0.00157 -0.00157 -1.02906 D23 3.13507 0.00015 0.00000 -0.00323 -0.00323 3.13184 D24 1.07202 0.00005 0.00000 -0.00244 -0.00244 1.06958 D25 2.85245 0.00013 0.00000 0.00342 0.00342 2.85587 D26 0.74021 0.00002 0.00000 0.00136 0.00136 0.74157 D27 -1.30758 -0.00013 0.00000 0.00034 0.00034 -1.30724 D28 -1.31726 0.00009 0.00000 0.00390 0.00390 -1.31336 D29 2.85369 -0.00001 0.00000 0.00184 0.00184 2.85553 D30 0.80590 -0.00017 0.00000 0.00082 0.00082 0.80672 D31 0.77882 0.00015 0.00000 0.00294 0.00294 0.78176 D32 -1.33342 0.00004 0.00000 0.00088 0.00088 -1.33254 D33 2.90197 -0.00012 0.00000 -0.00014 -0.00014 2.90184 D34 2.82750 -0.00023 0.00000 0.01526 0.01526 2.84276 D35 -1.36386 0.00015 0.00000 0.01924 0.01924 -1.34462 D36 0.74541 0.00029 0.00000 0.01862 0.01862 0.76403 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.052560 0.001800 NO RMS Displacement 0.010949 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606682 0.000000 3 O 1.474647 2.576629 0.000000 4 C 2.671356 1.448350 3.926425 0.000000 5 O 1.616950 2.534355 2.629036 3.055727 0.000000 6 O 1.620259 2.555946 2.624789 3.044814 2.497241 7 C 3.925739 2.380417 4.928710 1.527019 4.453532 8 O 4.234741 2.754836 4.985583 2.417531 5.187519 9 O 6.289971 4.756765 7.299158 3.724829 6.617422 10 C 5.166674 3.747837 6.319270 2.514388 5.459301 11 H 2.962927 2.081879 4.287746 1.095285 2.731547 12 H 2.889930 2.080468 4.224261 1.095172 3.373535 13 H 2.144737 3.211686 2.626873 3.920717 0.971246 14 H 2.148903 3.102646 2.645408 3.764412 3.289985 15 H 4.200327 2.639455 5.038423 2.147495 4.587012 16 H 3.731658 2.332036 4.251924 2.547038 4.864460 17 H 7.069013 5.579216 8.138678 4.444141 7.361528 18 H 5.244820 3.990034 6.515581 2.619725 5.206619 19 H 5.394609 4.100139 6.580752 2.858567 5.822574 6 7 8 9 10 6 O 0.000000 7 C 4.384325 0.000000 8 O 4.533912 1.417580 0.000000 9 O 6.634856 2.386645 2.917310 0.000000 10 C 5.349999 1.522394 2.379765 1.419141 0.000000 11 H 3.458610 2.185506 3.374595 3.994524 2.817912 12 H 2.635480 2.171876 2.698335 4.118864 2.763302 13 H 3.184454 5.230948 5.938876 7.388548 6.302926 14 H 0.971566 4.948642 4.837088 7.205666 5.971821 15 H 5.000173 1.101476 2.082940 2.499214 2.136724 16 H 4.219804 1.932546 0.971012 3.749025 3.216184 17 H 7.264416 3.211625 3.637800 0.968102 1.950041 18 H 5.428810 2.155300 3.317179 2.086588 1.103144 19 H 5.256922 2.137282 2.502553 2.094858 1.100128 11 12 13 14 15 11 H 0.000000 12 H 1.792473 0.000000 13 H 3.567055 4.318262 0.000000 14 H 4.323216 3.317554 3.829633 0.000000 15 H 2.472447 3.066880 5.224383 5.585012 0.000000 16 H 3.535919 2.940753 5.519596 4.422614 2.315310 17 H 4.678543 4.671758 8.170795 7.832015 3.447605 18 H 2.483665 2.882269 6.043731 6.178148 2.574155 19 H 3.339490 2.677855 6.730750 5.793719 3.029310 16 17 18 19 16 H 0.000000 17 H 4.538389 0.000000 18 H 4.043046 2.440252 0.000000 19 H 3.414296 2.250856 1.783161 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.028641 -0.050549 -0.085325 2 8 0 0.476811 -0.303253 -0.416064 3 8 0 2.932756 -1.007652 -0.749489 4 6 0 -0.571887 0.502611 0.174303 5 8 0 2.245773 1.511417 -0.442599 6 8 0 2.104498 -0.009980 1.532649 7 6 0 -1.892219 -0.125586 -0.266013 8 8 0 -1.950144 -1.483220 0.137730 9 8 0 -4.248307 0.242117 -0.364620 10 6 0 -3.077962 0.601215 0.353227 11 1 0 -0.473041 1.534231 -0.180151 12 1 0 -0.472403 0.473197 1.264551 13 1 0 2.980043 1.598883 -1.072294 14 1 0 2.522655 -0.824565 1.857517 15 1 0 -1.973289 -0.036778 -1.360905 16 1 0 -1.191530 -1.926608 -0.275522 17 1 0 -5.015939 0.474561 0.177535 18 1 0 -2.903571 1.689493 0.306679 19 1 0 -3.141242 0.310954 1.412484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8251341 0.4756033 0.4572495 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9527249677 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479230907 A.U. after 11 cycles Convg = 0.3725D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001673147 RMS 0.000260169 Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 8.88D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00019 0.00036 0.00242 0.00288 Eigenvalues --- 0.00380 0.00724 0.04555 0.04800 0.05066 Eigenvalues --- 0.05419 0.05486 0.06088 0.06213 0.07213 Eigenvalues --- 0.11089 0.11445 0.11616 0.13643 0.13771 Eigenvalues --- 0.14144 0.14368 0.15952 0.16206 0.16394 Eigenvalues --- 0.16620 0.16958 0.19121 0.21333 0.21608 Eigenvalues --- 0.22162 0.22881 0.27542 0.28478 0.32192 Eigenvalues --- 0.34121 0.34286 0.34473 0.34568 0.35821 Eigenvalues --- 0.41027 0.42666 0.43419 0.50814 0.51238 Eigenvalues --- 0.55659 0.64273 0.77044 0.98001 1.00516 Eigenvalues --- 1.259271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03806 -0.03806 Cosine: 1.000 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.01011341 RMS(Int)= 0.00028029 Iteration 2 RMS(Cart)= 0.00029564 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03619 -0.00167 -0.00002 0.00317 0.00315 3.03934 R2 2.78668 0.00004 -0.00003 -0.00014 -0.00016 2.78651 R3 3.05559 -0.00034 -0.00015 -0.00066 -0.00081 3.05478 R4 3.06185 -0.00042 -0.00013 0.00110 0.00097 3.06282 R5 2.73699 0.00064 -0.00010 -0.00080 -0.00090 2.73608 R6 2.88565 -0.00022 0.00003 0.00055 0.00058 2.88623 R7 2.06979 -0.00012 0.00000 0.00017 0.00017 2.06996 R8 2.06957 0.00003 0.00001 -0.00003 -0.00002 2.06956 R9 1.83539 -0.00011 -0.00010 0.00024 0.00014 1.83553 R10 1.83599 -0.00014 -0.00009 0.00045 0.00036 1.83635 R11 2.67884 -0.00003 0.00004 0.00008 0.00012 2.67896 R12 2.87691 -0.00008 0.00001 0.00003 0.00003 2.87694 R13 2.08149 0.00010 -0.00001 -0.00019 -0.00020 2.08129 R14 1.83495 0.00015 0.00000 -0.00010 -0.00010 1.83485 R15 2.68179 -0.00033 0.00004 0.00004 0.00008 2.68187 R16 1.82945 0.00014 0.00000 -0.00002 -0.00001 1.82944 R17 2.08464 0.00030 0.00001 -0.00040 -0.00040 2.08424 R18 2.07894 -0.00006 -0.00001 0.00041 0.00040 2.07934 A1 1.97945 0.00023 -0.00023 -0.00026 -0.00049 1.97896 A2 1.80920 -0.00031 0.00014 -0.00272 -0.00258 1.80661 A3 1.82835 -0.00022 0.00019 0.00227 0.00246 1.83081 A4 2.03211 0.00008 0.00008 0.00179 0.00186 2.03397 A5 2.02339 -0.00006 0.00005 -0.00098 -0.00093 2.02246 A6 1.76213 0.00023 -0.00020 -0.00016 -0.00036 1.76177 A7 2.12695 0.00023 -0.00001 -0.00126 -0.00128 2.12567 A8 1.85420 -0.00011 0.00003 0.00009 0.00012 1.85432 A9 1.90372 0.00005 -0.00001 0.00042 0.00041 1.90413 A10 1.90187 0.00004 0.00002 -0.00018 -0.00016 1.90172 A11 1.95217 -0.00003 -0.00000 0.00006 0.00005 1.95222 A12 1.93323 0.00006 -0.00003 -0.00031 -0.00033 1.93289 A13 1.91693 -0.00002 -0.00001 -0.00007 -0.00008 1.91685 A14 1.90897 0.00011 0.00011 0.00137 0.00148 1.91046 A15 1.91034 0.00008 0.00014 0.00135 0.00149 1.91183 A16 1.92538 -0.00006 -0.00002 0.00008 0.00006 1.92544 A17 1.93880 -0.00022 0.00002 -0.00050 -0.00049 1.93832 A18 1.89346 0.00007 0.00001 0.00035 0.00036 1.89383 A19 1.88551 0.00028 0.00003 -0.00049 -0.00046 1.88505 A20 1.93619 -0.00010 -0.00002 0.00047 0.00045 1.93664 A21 1.88442 0.00003 -0.00002 0.00009 0.00007 1.88449 A22 1.85895 0.00014 0.00004 -0.00054 -0.00050 1.85845 A23 1.88587 -0.00020 0.00001 -0.00012 -0.00011 1.88575 A24 1.89206 -0.00079 -0.00002 0.00167 0.00165 1.89371 A25 1.90782 0.00021 0.00007 -0.00110 -0.00103 1.90680 A26 1.88650 0.00014 -0.00003 -0.00011 -0.00014 1.88636 A27 1.93762 0.00028 0.00001 -0.00007 -0.00006 1.93757 A28 1.95287 0.00023 -0.00002 -0.00020 -0.00022 1.95264 A29 1.88600 -0.00007 -0.00000 -0.00025 -0.00025 1.88575 D1 3.10564 0.00003 -0.00007 0.00032 0.00025 3.10589 D2 -0.95771 0.00005 -0.00002 0.00043 0.00041 -0.95730 D3 0.88274 0.00012 -0.00013 0.00006 -0.00007 0.88267 D4 -2.19070 -0.00026 -0.00038 -0.05588 -0.05626 -2.24696 D5 -0.00426 -0.00016 -0.00051 -0.05719 -0.05770 -0.06196 D6 2.20220 -0.00001 -0.00055 -0.05747 -0.05803 2.14417 D7 1.86892 -0.00001 -0.00080 -0.03392 -0.03472 1.83421 D8 -0.32678 -0.00009 -0.00068 -0.03470 -0.03539 -0.36217 D9 -2.53901 -0.00033 -0.00066 -0.03625 -0.03691 -2.57593 D10 -3.04446 -0.00008 0.00014 -0.00721 -0.00708 -3.05153 D11 1.13171 -0.00001 0.00013 -0.00756 -0.00744 1.12428 D12 -0.96089 -0.00004 0.00013 -0.00762 -0.00749 -0.96837 D13 1.00290 -0.00009 0.00006 -0.00216 -0.00210 1.00080 D14 3.09328 0.00007 0.00010 -0.00305 -0.00295 3.09033 D15 -1.12125 0.00002 0.00010 -0.00302 -0.00292 -1.12417 D16 3.07837 -0.00011 0.00007 -0.00156 -0.00149 3.07688 D17 -1.11444 0.00006 0.00011 -0.00245 -0.00234 -1.11679 D18 0.95422 0.00000 0.00010 -0.00242 -0.00232 0.95191 D19 -1.06005 -0.00012 0.00003 -0.00183 -0.00180 -1.06185 D20 1.03032 0.00005 0.00007 -0.00272 -0.00265 1.02768 D21 3.09899 0.00000 0.00007 -0.00269 -0.00262 3.09637 D22 -1.02906 0.00004 -0.00003 -0.00039 -0.00042 -1.02948 D23 3.13184 0.00017 -0.00006 0.00050 0.00043 3.13227 D24 1.06958 0.00002 -0.00005 0.00042 0.00037 1.06995 D25 2.85587 0.00002 0.00007 0.00078 0.00084 2.85671 D26 0.74157 0.00003 0.00003 0.00050 0.00053 0.74209 D27 -1.30724 -0.00009 0.00001 0.00146 0.00146 -1.30578 D28 -1.31336 -0.00001 0.00008 0.00025 0.00033 -1.31303 D29 2.85553 0.00001 0.00004 -0.00003 0.00001 2.85554 D30 0.80672 -0.00011 0.00002 0.00093 0.00094 0.80767 D31 0.78176 0.00004 0.00006 0.00058 0.00064 0.78240 D32 -1.33254 0.00006 0.00002 0.00030 0.00032 -1.33222 D33 2.90184 -0.00006 -0.00000 0.00126 0.00126 2.90309 D34 2.84276 0.00001 0.00030 0.02371 0.02401 2.86677 D35 -1.34462 -0.00006 0.00038 0.02338 0.02376 -1.32086 D36 0.76403 0.00021 0.00037 0.02288 0.02325 0.78728 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.051602 0.001800 NO RMS Displacement 0.010119 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608348 0.000000 3 O 1.474560 2.577561 0.000000 4 C 2.671478 1.447872 3.926294 0.000000 5 O 1.616522 2.532749 2.630104 3.051845 0.000000 6 O 1.620772 2.560088 2.624396 3.048184 2.496936 7 C 3.927299 2.380397 4.930267 1.527326 4.447753 8 O 4.238617 2.753924 4.988405 2.417890 5.184902 9 O 6.292467 4.758567 7.302690 3.725971 6.611304 10 C 5.167137 3.747363 6.319916 2.514236 5.453401 11 H 2.959691 2.081828 4.285597 1.095375 2.723093 12 H 2.892227 2.079931 4.225115 1.095163 3.375398 13 H 2.145428 3.231145 2.630947 3.935247 0.971321 14 H 2.150525 3.092236 2.651668 3.750229 3.299416 15 H 4.201761 2.641279 5.041154 2.147957 4.578265 16 H 3.736265 2.331028 4.255472 2.547135 4.862127 17 H 7.071898 5.582091 8.143966 4.444627 7.351770 18 H 5.242859 3.988932 6.514340 2.618481 5.198663 19 H 5.394636 4.098008 6.580142 2.857570 5.818499 6 7 8 9 10 6 O 0.000000 7 C 4.391979 0.000000 8 O 4.547391 1.417643 0.000000 9 O 6.642336 2.388105 2.918321 0.000000 10 C 5.355148 1.522411 2.379432 1.419183 0.000000 11 H 3.455381 2.185885 3.374979 3.996266 2.818842 12 H 2.641635 2.171900 2.699212 4.118023 2.761567 13 H 3.163015 5.250568 5.957435 7.410515 6.319448 14 H 0.971754 4.935488 4.825783 7.191408 5.955249 15 H 5.006660 1.101373 2.083228 2.501411 2.136716 16 H 4.234615 1.932222 0.970959 3.750322 3.215696 17 H 7.273801 3.215478 3.649522 0.968096 1.949998 18 H 5.428922 2.154404 3.316280 2.086423 1.102934 19 H 5.262395 2.137351 2.502405 2.094905 1.100340 11 12 13 14 15 11 H 0.000000 12 H 1.792487 0.000000 13 H 3.580562 4.325850 0.000000 14 H 4.309283 3.301945 3.821429 0.000000 15 H 2.472292 3.066998 5.249507 5.574541 0.000000 16 H 3.535613 2.942075 5.539146 4.414658 2.315397 17 H 4.674759 4.672146 8.186086 7.821039 3.448650 18 H 2.483739 2.879207 6.057601 6.160086 2.573107 19 H 3.339825 2.675005 6.742044 5.774640 3.029491 16 17 18 19 16 H 0.000000 17 H 4.549337 0.000000 18 H 4.041801 2.431047 0.000000 19 H 3.413851 2.257490 1.783000 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029658 0.050673 -0.085549 2 8 0 -0.476232 0.309907 -0.411813 3 8 0 -2.934152 1.011813 -0.743140 4 6 0 0.571622 -0.499689 0.173754 5 8 0 -2.238623 -1.508528 -0.457533 6 8 0 -2.111978 -0.005279 1.532164 7 6 0 1.892725 0.127891 -0.266197 8 8 0 1.952604 1.484738 0.140118 9 8 0 4.249810 -0.243361 -0.362988 10 6 0 3.077456 -0.601263 0.352255 11 1 0 0.470602 -1.530086 -0.183908 12 1 0 0.473945 -0.473745 1.264244 13 1 0 -3.002963 -1.600290 -1.049842 14 1 0 -2.504368 0.818540 1.866318 15 1 0 1.973798 0.040533 -1.361102 16 1 0 1.194433 1.929510 -0.272332 17 1 0 5.016248 -0.498230 0.170701 18 1 0 2.900888 -1.688875 0.303390 19 1 0 3.140024 -0.313398 1.412427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8239438 0.4753511 0.4569426 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.8141993222 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479265900 A.U. after 15 cycles Convg = 0.6033D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002823356 RMS 0.000414691 Step number 39 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00018 0.00041 0.00111 0.00263 Eigenvalues --- 0.00356 0.00646 0.04374 0.04630 0.05076 Eigenvalues --- 0.05384 0.05484 0.06098 0.06214 0.07210 Eigenvalues --- 0.10156 0.11408 0.11563 0.13606 0.13789 Eigenvalues --- 0.14051 0.14349 0.15918 0.16192 0.16396 Eigenvalues --- 0.16589 0.16938 0.19054 0.21244 0.21485 Eigenvalues --- 0.22139 0.23159 0.27643 0.28630 0.32299 Eigenvalues --- 0.34109 0.34291 0.34476 0.34593 0.35818 Eigenvalues --- 0.40296 0.42719 0.43435 0.50866 0.51210 Eigenvalues --- 0.55899 0.63798 0.77045 0.98206 1.00518 Eigenvalues --- 2.532851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.07354 -2.07354 Cosine: 0.945 > 0.500 Length: 1.595 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.01394464 RMS(Int)= 0.00057379 Iteration 2 RMS(Cart)= 0.00061802 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03934 -0.00282 0.00230 0.00094 0.00324 3.04257 R2 2.78651 0.00006 -0.00012 -0.00021 -0.00033 2.78618 R3 3.05478 -0.00041 -0.00059 -0.00153 -0.00212 3.05266 R4 3.06282 -0.00052 0.00071 -0.00032 0.00039 3.06320 R5 2.73608 0.00090 -0.00066 -0.00032 -0.00098 2.73510 R6 2.88623 -0.00036 0.00042 0.00025 0.00068 2.88691 R7 2.06996 -0.00018 0.00012 -0.00004 0.00008 2.07004 R8 2.06956 0.00006 -0.00001 0.00006 0.00005 2.06960 R9 1.83553 -0.00019 0.00010 -0.00040 -0.00030 1.83523 R10 1.83635 -0.00025 0.00026 -0.00024 0.00002 1.83637 R11 2.67896 -0.00003 0.00009 0.00005 0.00014 2.67909 R12 2.87694 -0.00015 0.00002 0.00024 0.00027 2.87721 R13 2.08129 0.00015 -0.00014 -0.00006 -0.00020 2.08109 R14 1.83485 0.00022 -0.00007 0.00007 0.00000 1.83485 R15 2.68187 -0.00050 0.00006 0.00023 0.00029 2.68215 R16 1.82944 0.00019 -0.00001 -0.00012 -0.00013 1.82931 R17 2.08424 0.00046 -0.00029 -0.00020 -0.00049 2.08375 R18 2.07934 -0.00012 0.00029 0.00002 0.00031 2.07965 A1 1.97896 0.00040 -0.00036 -0.00061 -0.00096 1.97800 A2 1.80661 -0.00051 -0.00189 -0.00189 -0.00377 1.80284 A3 1.83081 -0.00041 0.00179 0.00196 0.00376 1.83457 A4 2.03397 0.00008 0.00136 0.00182 0.00318 2.03714 A5 2.02246 -0.00011 -0.00068 -0.00062 -0.00130 2.02115 A6 1.76177 0.00045 -0.00026 -0.00073 -0.00099 1.76078 A7 2.12567 0.00036 -0.00093 -0.00031 -0.00124 2.12443 A8 1.85432 -0.00019 0.00009 0.00012 0.00021 1.85453 A9 1.90413 0.00010 0.00030 0.00033 0.00064 1.90476 A10 1.90172 0.00010 -0.00012 -0.00028 -0.00040 1.90132 A11 1.95222 -0.00006 0.00004 -0.00012 -0.00008 1.95214 A12 1.93289 0.00008 -0.00024 0.00011 -0.00013 1.93277 A13 1.91685 -0.00003 -0.00006 -0.00015 -0.00021 1.91663 A14 1.91046 0.00006 0.00108 0.00245 0.00353 1.91398 A15 1.91183 -0.00002 0.00109 0.00232 0.00340 1.91523 A16 1.92544 -0.00011 0.00005 0.00006 0.00010 1.92554 A17 1.93832 -0.00027 -0.00036 -0.00061 -0.00097 1.93735 A18 1.89383 0.00009 0.00027 0.00053 0.00079 1.89462 A19 1.88505 0.00040 -0.00034 0.00011 -0.00023 1.88482 A20 1.93664 -0.00014 0.00033 -0.00002 0.00031 1.93695 A21 1.88449 0.00004 0.00005 -0.00007 -0.00002 1.88447 A22 1.85845 0.00025 -0.00036 -0.00024 -0.00060 1.85785 A23 1.88575 -0.00032 -0.00008 0.00011 0.00003 1.88578 A24 1.89371 -0.00123 0.00120 0.00115 0.00235 1.89606 A25 1.90680 0.00036 -0.00075 0.00005 -0.00070 1.90610 A26 1.88636 0.00022 -0.00010 -0.00031 -0.00041 1.88595 A27 1.93757 0.00041 -0.00004 -0.00064 -0.00068 1.93689 A28 1.95264 0.00035 -0.00016 -0.00015 -0.00032 1.95233 A29 1.88575 -0.00010 -0.00018 -0.00010 -0.00028 1.88547 D1 3.10589 0.00003 0.00018 0.00092 0.00110 3.10699 D2 -0.95730 0.00002 0.00030 0.00145 0.00176 -0.95555 D3 0.88267 0.00020 -0.00005 0.00065 0.00060 0.88326 D4 -2.24696 -0.00036 -0.04110 -0.04093 -0.08202 -2.32898 D5 -0.06196 -0.00018 -0.04216 -0.04201 -0.08417 -0.14613 D6 2.14417 0.00008 -0.04240 -0.04225 -0.08465 2.05952 D7 1.83421 0.00004 -0.02536 -0.02561 -0.05097 1.78323 D8 -0.36217 -0.00009 -0.02585 -0.02594 -0.05180 -0.41397 D9 -2.57593 -0.00047 -0.02697 -0.02732 -0.05429 -2.63021 D10 -3.05153 -0.00006 -0.00517 -0.01025 -0.01542 -3.06695 D11 1.12428 0.00007 -0.00543 -0.01035 -0.01578 1.10850 D12 -0.96837 -0.00002 -0.00547 -0.01019 -0.01566 -0.98404 D13 1.00080 -0.00013 -0.00153 -0.00408 -0.00561 0.99519 D14 3.09033 0.00012 -0.00215 -0.00430 -0.00646 3.08387 D15 -1.12417 0.00006 -0.00213 -0.00443 -0.00656 -1.13073 D16 3.07688 -0.00016 -0.00109 -0.00367 -0.00476 3.07212 D17 -1.11679 0.00009 -0.00171 -0.00389 -0.00560 -1.12239 D18 0.95191 0.00003 -0.00169 -0.00402 -0.00571 0.94619 D19 -1.06185 -0.00018 -0.00131 -0.00387 -0.00519 -1.06703 D20 1.02768 0.00007 -0.00194 -0.00410 -0.00603 1.02164 D21 3.09637 0.00001 -0.00192 -0.00422 -0.00614 3.09023 D22 -1.02948 0.00004 -0.00031 0.00747 0.00717 -1.02231 D23 3.13227 0.00019 0.00032 0.00812 0.00844 3.14071 D24 1.06995 -0.00002 0.00027 0.00816 0.00843 1.07838 D25 2.85671 0.00004 0.00062 0.00049 0.00110 2.85781 D26 0.74209 0.00007 0.00038 0.00053 0.00092 0.74301 D27 -1.30578 -0.00013 0.00107 0.00080 0.00186 -1.30391 D28 -1.31303 -0.00000 0.00024 0.00025 0.00049 -1.31254 D29 2.85554 0.00002 0.00000 0.00030 0.00031 2.85584 D30 0.80767 -0.00017 0.00069 0.00056 0.00125 0.80892 D31 0.78240 0.00007 0.00047 0.00025 0.00071 0.78311 D32 -1.33222 0.00010 0.00023 0.00029 0.00053 -1.33169 D33 2.90309 -0.00010 0.00092 0.00056 0.00148 2.90457 D34 2.86677 -0.00005 0.01754 -0.00202 0.01552 2.88229 D35 -1.32086 -0.00014 0.01736 -0.00161 0.01574 -1.30512 D36 0.78728 0.00026 0.01698 -0.00229 0.01469 0.80197 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.065239 0.001800 NO RMS Displacement 0.013982 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610060 0.000000 3 O 1.474383 2.578058 0.000000 4 C 2.671631 1.447355 3.925805 0.000000 5 O 1.615400 2.529439 2.631557 3.045422 0.000000 6 O 1.620978 2.565301 2.623356 3.053507 2.495214 7 C 3.929307 2.380467 4.931789 1.527685 4.436657 8 O 4.244529 2.751209 4.991292 2.418335 5.179161 9 O 6.295809 4.761580 7.307185 3.727515 6.599328 10 C 5.167664 3.746693 6.320234 2.513811 5.443082 11 H 2.953067 2.081871 4.280992 1.095419 2.707977 12 H 2.897700 2.079213 4.227626 1.095188 3.380692 13 H 2.146734 3.257248 2.640873 3.952311 0.971164 14 H 2.153065 3.076349 2.662356 3.729025 3.311370 15 H 4.203091 2.645383 5.044554 2.148781 4.560715 16 H 3.738643 2.324417 4.255633 2.543855 4.852516 17 H 7.074643 5.584644 8.148547 4.444968 7.337722 18 H 5.240296 3.988600 6.512822 2.617259 5.186194 19 H 5.395015 4.093950 6.578491 2.855794 5.812633 6 7 8 9 10 6 O 0.000000 7 C 4.405407 0.000000 8 O 4.572384 1.417715 0.000000 9 O 6.655543 2.390361 2.920305 0.000000 10 C 5.364480 1.522552 2.379405 1.419335 0.000000 11 H 3.447653 2.186177 3.375242 3.998968 2.820753 12 H 2.653770 2.172143 2.701870 4.116212 2.758097 13 H 3.129227 5.273069 5.979935 7.435031 6.337446 14 H 0.971766 4.918900 4.815804 7.173258 5.932298 15 H 5.017320 1.101267 2.083423 2.504523 2.136746 16 H 4.255595 1.931876 0.970959 3.755304 3.215493 17 H 7.287038 3.218852 3.658191 0.968028 1.950100 18 H 5.429518 2.153819 3.315769 2.085878 1.102675 19 H 5.273551 2.137293 2.502491 2.094948 1.100505 11 12 13 14 15 11 H 0.000000 12 H 1.792410 0.000000 13 H 3.593270 4.336036 0.000000 14 H 4.285100 3.279726 3.808944 0.000000 15 H 2.471244 3.067451 5.277963 5.561786 0.000000 16 H 3.531942 2.940703 5.560055 4.404369 2.318248 17 H 4.673657 4.669857 8.204322 7.802743 3.450629 18 H 2.485572 2.873720 6.072067 6.133001 2.572233 19 H 3.341270 2.669972 6.754295 5.748563 3.029546 16 17 18 19 16 H 0.000000 17 H 4.559714 0.000000 18 H 4.040378 2.424537 0.000000 19 H 3.411970 2.261792 1.782742 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.031035 0.051234 -0.085795 2 8 0 -0.475625 0.322529 -0.401061 3 8 0 -2.935291 1.021048 -0.730455 4 6 0 0.571242 -0.494907 0.174008 5 8 0 -2.226055 -1.501396 -0.486826 6 8 0 -2.125822 -0.035731 1.530071 7 6 0 1.893314 0.131394 -0.266098 8 8 0 1.956663 1.487025 0.143986 9 8 0 4.251665 -0.246540 -0.361878 10 6 0 3.076569 -0.602191 0.350283 11 1 0 0.465584 -1.522464 -0.190554 12 1 0 0.477617 -0.476589 1.265033 13 1 0 -3.028745 -1.601774 -1.024201 14 1 0 -2.480786 0.797095 1.883242 15 1 0 1.973896 0.046546 -1.361131 16 1 0 1.194971 1.932626 -0.261016 17 1 0 5.016142 -0.518334 0.166119 18 1 0 2.896989 -1.688886 0.297953 19 1 0 3.138839 -0.317971 1.411627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8226241 0.4750488 0.4565421 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.6957141262 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479316283 A.U. after 11 cycles Convg = 0.4169D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004011001 RMS 0.000583788 Step number 40 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.66D-01 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00005 0.00034 0.00143 0.00258 Eigenvalues --- 0.00347 0.00649 0.02968 0.04602 0.05052 Eigenvalues --- 0.05205 0.05431 0.06031 0.06213 0.07205 Eigenvalues --- 0.07959 0.11395 0.11504 0.12695 0.13609 Eigenvalues --- 0.13977 0.14078 0.14416 0.16039 0.16358 Eigenvalues --- 0.16407 0.16814 0.17959 0.19457 0.21463 Eigenvalues --- 0.21746 0.22156 0.27670 0.28474 0.31943 Eigenvalues --- 0.34085 0.34289 0.34434 0.34587 0.35998 Eigenvalues --- 0.39495 0.42692 0.43087 0.50876 0.51223 Eigenvalues --- 0.56077 0.62832 0.77043 0.98233 1.00391 Eigenvalues --- 14.718171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.86817 -0.52714 -0.33156 -0.00947 Cosine: 0.972 > 0.710 Length: 1.660 GDIIS step was calculated using 4 of the last 5 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02330292 RMS(Int)= 0.00132460 Iteration 2 RMS(Cart)= 0.00133696 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04257 -0.00401 0.00235 0.00354 0.00589 3.04847 R2 2.78618 0.00012 -0.00022 -0.00014 -0.00036 2.78582 R3 3.05266 -0.00021 -0.00133 -0.00072 -0.00205 3.05061 R4 3.06320 -0.00035 0.00037 0.00133 0.00170 3.06490 R5 2.73510 0.00120 -0.00073 -0.00153 -0.00226 2.73284 R6 2.88691 -0.00054 0.00049 0.00058 0.00107 2.88797 R7 2.07004 -0.00023 0.00008 0.00025 0.00033 2.07038 R8 2.06960 0.00009 0.00002 0.00003 0.00006 2.06966 R9 1.83523 -0.00006 -0.00016 0.00014 -0.00002 1.83522 R10 1.83637 -0.00017 0.00006 0.00037 0.00042 1.83680 R11 2.67909 -0.00006 0.00011 0.00033 0.00044 2.67953 R12 2.87721 -0.00029 0.00015 -0.00017 -0.00002 2.87718 R13 2.08109 0.00021 -0.00015 -0.00025 -0.00040 2.08070 R14 1.83485 0.00028 -0.00002 -0.00021 -0.00023 1.83462 R15 2.68215 -0.00073 0.00018 0.00024 0.00042 2.68257 R16 1.82931 0.00027 -0.00007 -0.00016 -0.00023 1.82908 R17 2.08375 0.00064 -0.00034 -0.00047 -0.00080 2.08295 R18 2.07965 -0.00017 0.00024 0.00026 0.00050 2.08015 A1 1.97800 0.00067 -0.00068 -0.00010 -0.00077 1.97723 A2 1.80284 -0.00078 -0.00248 -0.00288 -0.00536 1.79748 A3 1.83457 -0.00070 0.00254 0.00265 0.00520 1.83977 A4 2.03714 0.00008 0.00208 0.00147 0.00355 2.04070 A5 2.02115 -0.00017 -0.00087 -0.00168 -0.00255 2.01861 A6 1.76078 0.00077 -0.00065 0.00062 -0.00003 1.76076 A7 2.12443 0.00051 -0.00092 -0.00174 -0.00266 2.12177 A8 1.85453 -0.00028 0.00014 0.00019 0.00034 1.85487 A9 1.90476 0.00017 0.00042 0.00001 0.00042 1.90519 A10 1.90132 0.00016 -0.00024 0.00080 0.00057 1.90188 A11 1.95214 -0.00009 -0.00003 0.00010 0.00006 1.95220 A12 1.93277 0.00008 -0.00014 -0.00101 -0.00115 1.93162 A13 1.91663 -0.00004 -0.00013 -0.00005 -0.00018 1.91645 A14 1.91398 -0.00004 0.00220 0.00043 0.00264 1.91662 A15 1.91523 -0.00023 0.00214 0.00026 0.00240 1.91763 A16 1.92554 -0.00015 0.00006 -0.00013 -0.00006 1.92548 A17 1.93735 -0.00030 -0.00061 0.00015 -0.00046 1.93689 A18 1.89462 0.00008 0.00050 0.00011 0.00061 1.89523 A19 1.88482 0.00048 -0.00021 -0.00078 -0.00098 1.88383 A20 1.93695 -0.00018 0.00025 0.00035 0.00060 1.93755 A21 1.88447 0.00006 -0.00000 0.00030 0.00030 1.88477 A22 1.85785 0.00032 -0.00041 -0.00035 -0.00076 1.85709 A23 1.88578 -0.00045 -0.00001 0.00010 0.00010 1.88588 A24 1.89606 -0.00177 0.00157 0.00187 0.00344 1.89950 A25 1.90610 0.00048 -0.00056 -0.00089 -0.00145 1.90464 A26 1.88595 0.00033 -0.00025 -0.00013 -0.00038 1.88557 A27 1.93689 0.00062 -0.00037 -0.00034 -0.00071 1.93618 A28 1.95233 0.00051 -0.00022 -0.00023 -0.00046 1.95187 A29 1.88547 -0.00015 -0.00020 -0.00031 -0.00051 1.88495 D1 3.10699 0.00002 0.00061 0.00120 0.00180 3.10879 D2 -0.95555 -0.00002 0.00100 0.00091 0.00192 -0.95362 D3 0.88326 0.00031 0.00026 0.00143 0.00168 0.88494 D4 -2.32898 -0.00052 -0.05500 -0.06439 -0.11939 -2.44837 D5 -0.14613 -0.00021 -0.05647 -0.06583 -0.12230 -0.26843 D6 2.05952 0.00021 -0.05681 -0.06660 -0.12341 1.93611 D7 1.78323 0.00015 -0.03429 -0.03751 -0.07180 1.71144 D8 -0.41397 -0.00005 -0.03484 -0.03833 -0.07317 -0.48714 D9 -2.63021 -0.00062 -0.03646 -0.03964 -0.07610 -2.70631 D10 -3.06695 -0.00001 -0.00955 0.01259 0.00304 -3.06391 D11 1.10850 0.00018 -0.00982 0.01236 0.00254 1.11104 D12 -0.98404 0.00002 -0.00977 0.01194 0.00217 -0.98187 D13 0.99519 -0.00016 -0.00337 0.00226 -0.00111 0.99408 D14 3.08387 0.00015 -0.00398 0.00131 -0.00268 3.08119 D15 -1.13073 0.00009 -0.00404 0.00183 -0.00221 -1.13294 D16 3.07212 -0.00018 -0.00280 0.00244 -0.00036 3.07176 D17 -1.12239 0.00013 -0.00341 0.00149 -0.00192 -1.12431 D18 0.94619 0.00007 -0.00346 0.00201 -0.00145 0.94474 D19 -1.06703 -0.00024 -0.00310 0.00172 -0.00137 -1.06841 D20 1.02164 0.00007 -0.00371 0.00077 -0.00294 1.01870 D21 3.09023 0.00002 -0.00376 0.00129 -0.00247 3.08776 D22 -1.02231 0.00002 0.00368 -0.00919 -0.00551 -1.02782 D23 3.14071 0.00017 0.00452 -0.00881 -0.00429 3.13642 D24 1.07838 -0.00010 0.00451 -0.00890 -0.00439 1.07399 D25 2.85781 0.00006 0.00078 0.00239 0.00316 2.86097 D26 0.74301 0.00010 0.00060 0.00220 0.00280 0.74581 D27 -1.30391 -0.00018 0.00129 0.00313 0.00442 -1.29950 D28 -1.31254 0.00000 0.00035 0.00182 0.00217 -1.31037 D29 2.85584 0.00004 0.00017 0.00164 0.00181 2.85765 D30 0.80892 -0.00023 0.00086 0.00257 0.00343 0.81234 D31 0.78311 0.00010 0.00053 0.00198 0.00250 0.78561 D32 -1.33169 0.00014 0.00035 0.00179 0.00214 -1.32955 D33 2.90457 -0.00014 0.00104 0.00272 0.00376 2.90833 D34 2.88229 -0.00008 0.01324 0.00869 0.02193 2.90422 D35 -1.30512 -0.00025 0.01333 0.00857 0.02190 -1.28322 D36 0.80197 0.00035 0.01267 0.00778 0.02045 0.82242 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.135312 0.001800 NO RMS Displacement 0.023318 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.613180 0.000000 3 O 1.474191 2.579903 0.000000 4 C 2.671396 1.446159 3.925236 0.000000 5 O 1.614314 2.525651 2.633324 3.036260 0.000000 6 O 1.621875 2.573591 2.621879 3.060996 2.495041 7 C 3.931243 2.380284 4.934047 1.528250 4.430109 8 O 4.246029 2.750935 4.993925 2.418940 5.173223 9 O 6.300756 4.765022 7.313712 3.730416 6.596029 10 C 5.167660 3.745854 6.320943 2.513873 5.434326 11 H 2.953241 2.081271 4.280004 1.095596 2.698487 12 H 2.895760 2.078608 4.226376 1.095218 3.369941 13 H 2.147556 3.291354 2.657826 3.970268 0.971154 14 H 2.155687 3.053147 2.676893 3.697311 3.327332 15 H 4.208245 2.647040 5.049969 2.149571 4.557893 16 H 3.744059 2.326554 4.261644 2.546188 4.850664 17 H 7.077636 5.587789 8.154741 4.446017 7.327833 18 H 5.239562 3.986987 6.512179 2.616569 5.176439 19 H 5.390224 4.090358 6.575137 2.853315 5.798782 6 7 8 9 10 6 O 0.000000 7 C 4.412894 0.000000 8 O 4.578388 1.417946 0.000000 9 O 6.663082 2.393472 2.921597 0.000000 10 C 5.369372 1.522539 2.378730 1.419557 0.000000 11 H 3.455650 2.186855 3.375996 4.002920 2.821779 12 H 2.659959 2.171835 2.702079 4.115325 2.755778 13 H 3.077751 5.310601 6.012697 7.480156 6.363446 14 H 0.971991 4.878306 4.765794 7.128776 5.887239 15 H 5.026877 1.101056 2.083882 2.509735 2.136801 16 H 4.266420 1.931476 0.970838 3.755778 3.214587 17 H 7.293843 3.223328 3.668781 0.967907 1.950274 18 H 5.434764 2.152422 3.314488 2.085248 1.102250 19 H 5.272914 2.137193 2.502616 2.095033 1.100770 11 12 13 14 15 11 H 0.000000 12 H 1.792466 0.000000 13 H 3.614200 4.325749 0.000000 14 H 4.265753 3.241887 3.787772 0.000000 15 H 2.471854 3.067421 5.338713 5.529215 0.000000 16 H 3.533591 2.944705 5.601040 4.363238 2.316591 17 H 4.671153 4.668759 8.236080 7.758452 3.453875 18 H 2.485824 2.871423 6.093212 6.095498 2.570069 19 H 3.339511 2.664290 6.759963 5.694183 3.029857 16 17 18 19 16 H 0.000000 17 H 4.568649 0.000000 18 H 4.038935 2.415683 0.000000 19 H 3.412400 2.267927 1.782279 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.032436 0.051694 -0.086651 2 8 0 -0.474862 0.325864 -0.404683 3 8 0 -2.937754 1.023236 -0.726764 4 6 0 0.570184 -0.495347 0.165288 5 8 0 -2.218404 -1.499229 -0.494161 6 8 0 -2.132314 -0.042199 1.529420 7 6 0 1.893734 0.133379 -0.268841 8 8 0 1.956764 1.486678 0.149707 9 8 0 4.255653 -0.244356 -0.354633 10 6 0 3.075135 -0.603440 0.347206 11 1 0 0.464571 -1.520672 -0.206040 12 1 0 0.476396 -0.484340 1.256427 13 1 0 -3.073216 -1.622700 -0.938225 14 1 0 -2.427096 0.809967 1.892301 15 1 0 1.977302 0.054481 -1.363883 16 1 0 1.198674 1.935428 -0.258275 17 1 0 5.015992 -0.538358 0.167182 18 1 0 2.895388 -1.689208 0.285943 19 1 0 3.131551 -0.327505 1.411335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8236776 0.4748209 0.4561937 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.5460139694 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479361445 A.U. after 11 cycles Convg = 0.5451D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006129049 RMS 0.000870312 Step number 41 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.58D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00004 0.00028 0.00109 0.00258 Eigenvalues --- 0.00346 0.00635 0.02914 0.04602 0.05053 Eigenvalues --- 0.05181 0.05443 0.06033 0.06213 0.07203 Eigenvalues --- 0.07839 0.11399 0.11516 0.12760 0.13618 Eigenvalues --- 0.13990 0.14062 0.14471 0.16075 0.16360 Eigenvalues --- 0.16402 0.16845 0.18001 0.19411 0.21478 Eigenvalues --- 0.21755 0.22168 0.27671 0.28475 0.31907 Eigenvalues --- 0.34089 0.34289 0.34434 0.34586 0.35990 Eigenvalues --- 0.39491 0.42689 0.43070 0.50854 0.51219 Eigenvalues --- 0.55843 0.62809 0.77052 0.98249 1.00407 Eigenvalues --- 11.653651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.653 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86167 0.70574 -0.64200 0.07459 Cosine: 0.917 > 0.710 Length: 1.123 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01704581 RMS(Int)= 0.00091757 Iteration 2 RMS(Cart)= 0.00096107 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04847 -0.00613 0.00079 -0.00020 0.00059 3.04906 R2 2.78582 0.00013 -0.00013 -0.00057 -0.00069 2.78512 R3 3.05061 -0.00014 -0.00086 -0.00269 -0.00355 3.04706 R4 3.06490 -0.00049 -0.00009 -0.00185 -0.00193 3.06297 R5 2.73284 0.00188 -0.00017 -0.00196 -0.00214 2.73071 R6 2.88797 -0.00081 0.00019 0.00089 0.00109 2.88906 R7 2.07038 -0.00035 -0.00001 0.00010 0.00009 2.07046 R8 2.06966 0.00012 0.00002 0.00014 0.00016 2.06982 R9 1.83522 0.00005 -0.00018 -0.00178 -0.00196 1.83326 R10 1.83680 -0.00020 -0.00007 -0.00171 -0.00178 1.83501 R11 2.67953 -0.00009 0.00001 0.00101 0.00102 2.68055 R12 2.87718 -0.00040 0.00015 0.00038 0.00053 2.87771 R13 2.08070 0.00032 -0.00004 -0.00027 -0.00031 2.08038 R14 1.83462 0.00041 0.00004 0.00001 0.00005 1.83467 R15 2.68257 -0.00108 0.00010 0.00092 0.00102 2.68360 R16 1.82908 0.00039 -0.00004 0.00027 0.00023 1.82931 R17 2.08295 0.00092 -0.00014 0.00022 0.00008 2.08303 R18 2.08015 -0.00026 0.00008 -0.00008 -0.00000 2.08015 A1 1.97723 0.00090 -0.00040 -0.00137 -0.00177 1.97546 A2 1.79748 -0.00113 -0.00121 -0.00092 -0.00213 1.79535 A3 1.83977 -0.00097 0.00123 0.00239 0.00362 1.84339 A4 2.04070 0.00028 0.00117 0.00054 0.00171 2.04240 A5 2.01861 -0.00016 -0.00032 -0.00148 -0.00180 2.01681 A6 1.76076 0.00086 -0.00053 0.00131 0.00079 1.76154 A7 2.12177 0.00084 -0.00024 -0.00052 -0.00076 2.12100 A8 1.85487 -0.00043 0.00006 0.00066 0.00072 1.85559 A9 1.90519 0.00027 0.00027 -0.00044 -0.00017 1.90502 A10 1.90188 0.00024 -0.00029 0.00029 -0.00000 1.90188 A11 1.95220 -0.00014 -0.00006 0.00001 -0.00005 1.95214 A12 1.93162 0.00013 0.00011 -0.00068 -0.00057 1.93104 A13 1.91645 -0.00007 -0.00009 0.00018 0.00009 1.91655 A14 1.91662 0.00015 0.00153 0.00361 0.00514 1.92176 A15 1.91763 -0.00030 0.00149 0.00315 0.00464 1.92227 A16 1.92548 -0.00022 0.00006 -0.00020 -0.00014 1.92534 A17 1.93689 -0.00041 -0.00045 0.00057 0.00012 1.93701 A18 1.89523 0.00011 0.00034 -0.00009 0.00025 1.89547 A19 1.88383 0.00069 0.00004 0.00071 0.00075 1.88458 A20 1.93755 -0.00025 0.00006 -0.00024 -0.00018 1.93736 A21 1.88477 0.00009 -0.00006 -0.00075 -0.00081 1.88396 A22 1.85709 0.00049 -0.00020 0.00122 0.00102 1.85811 A23 1.88588 -0.00066 0.00001 0.00073 0.00074 1.88662 A24 1.89950 -0.00257 0.00074 -0.00020 0.00054 1.90004 A25 1.90464 0.00071 -0.00012 0.00123 0.00111 1.90575 A26 1.88557 0.00049 -0.00017 -0.00070 -0.00087 1.88470 A27 1.93618 0.00088 -0.00029 0.00060 0.00031 1.93649 A28 1.95187 0.00073 -0.00010 -0.00063 -0.00073 1.95114 A29 1.88495 -0.00022 -0.00007 -0.00028 -0.00035 1.88461 D1 3.10879 -0.00002 0.00035 -0.00081 -0.00046 3.10833 D2 -0.95362 0.00007 0.00070 -0.00164 -0.00093 -0.95455 D3 0.88494 0.00031 0.00011 0.00021 0.00031 0.88526 D4 -2.44837 -0.00068 -0.02583 -0.07914 -0.10496 -2.55334 D5 -0.26843 -0.00022 -0.02653 -0.08128 -0.10782 -0.37625 D6 1.93611 0.00041 -0.02663 -0.08183 -0.10846 1.82765 D7 1.71144 0.00040 -0.01640 0.01870 0.00230 1.71373 D8 -0.48714 0.00011 -0.01663 0.01960 0.00297 -0.48417 D9 -2.70631 -0.00079 -0.01752 0.01884 0.00132 -2.70500 D10 -3.06391 -0.00000 -0.00864 0.00203 -0.00661 -3.07051 D11 1.11104 0.00026 -0.00875 0.00189 -0.00687 1.10417 D12 -0.98187 0.00004 -0.00863 0.00175 -0.00688 -0.98875 D13 0.99408 -0.00024 -0.00287 0.00256 -0.00031 0.99377 D14 3.08119 0.00021 -0.00307 0.00368 0.00061 3.08180 D15 -1.13294 0.00014 -0.00320 0.00305 -0.00015 -1.13309 D16 3.07176 -0.00026 -0.00254 0.00244 -0.00010 3.07166 D17 -1.12431 0.00019 -0.00274 0.00356 0.00082 -1.12349 D18 0.94474 0.00012 -0.00287 0.00293 0.00006 0.94480 D19 -1.06841 -0.00035 -0.00262 0.00219 -0.00043 -1.06884 D20 1.01870 0.00010 -0.00282 0.00331 0.00049 1.01920 D21 3.08776 0.00003 -0.00295 0.00268 -0.00027 3.08749 D22 -1.02782 0.00002 0.00486 -0.00253 0.00233 -1.02549 D23 3.13642 0.00022 0.00535 -0.00355 0.00180 3.13822 D24 1.07399 -0.00016 0.00536 -0.00294 0.00242 1.07641 D25 2.86097 0.00008 0.00013 0.00093 0.00106 2.86203 D26 0.74581 0.00015 0.00009 -0.00042 -0.00032 0.74548 D27 -1.29950 -0.00026 0.00034 -0.00037 -0.00003 -1.29953 D28 -1.31037 0.00000 -0.00005 0.00148 0.00144 -1.30893 D29 2.85765 0.00007 -0.00008 0.00013 0.00005 2.85770 D30 0.81234 -0.00034 0.00017 0.00018 0.00035 0.81269 D31 0.78561 0.00014 0.00001 0.00118 0.00119 0.78680 D32 -1.32955 0.00020 -0.00002 -0.00018 -0.00020 -1.32975 D33 2.90833 -0.00020 0.00022 -0.00013 0.00010 2.90842 D34 2.90422 -0.00015 0.00398 0.01609 0.02007 2.92429 D35 -1.28322 -0.00038 0.00413 0.01784 0.02197 -1.26124 D36 0.82242 0.00046 0.00377 0.01747 0.02125 0.84367 Item Value Threshold Converged? Maximum Force 0.006129 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.098001 0.001800 NO RMS Displacement 0.017051 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.613491 0.000000 3 O 1.473825 2.578372 0.000000 4 C 2.670134 1.445029 3.922604 0.000000 5 O 1.612436 2.522289 2.632764 3.031916 0.000000 6 O 1.620852 2.576568 2.619216 3.064275 2.493614 7 C 3.931778 2.380507 4.932989 1.528826 4.423959 8 O 4.249751 2.751660 4.995015 2.419735 5.170560 9 O 6.301883 4.766393 7.313716 3.732156 6.589216 10 C 5.167842 3.746004 6.319868 2.514683 5.428236 11 H 2.948617 2.080202 4.275660 1.095641 2.690082 12 H 2.897020 2.077692 4.225270 1.095304 3.371669 13 H 2.148642 3.317001 2.677687 3.981875 0.970119 14 H 2.157274 3.059318 2.676990 3.702528 3.326429 15 H 4.207591 2.647849 5.048432 2.150135 4.548401 16 H 3.748018 2.327504 4.262880 2.546654 4.848265 17 H 7.079716 5.590515 8.156801 4.447794 7.318468 18 H 5.238764 3.987703 6.510717 2.618263 5.169997 19 H 5.391276 4.089795 6.574448 2.853376 5.795420 6 7 8 9 10 6 O 0.000000 7 C 4.420501 0.000000 8 O 4.591623 1.418485 0.000000 9 O 6.671888 2.394595 2.922836 0.000000 10 C 5.376888 1.522820 2.380035 1.420098 0.000000 11 H 3.452429 2.187361 3.376823 4.004686 2.822189 12 H 2.666896 2.171995 2.702506 4.116407 2.756354 13 H 3.029260 5.334658 6.036541 7.505076 6.377789 14 H 0.971046 4.890312 4.784930 7.142564 5.898487 15 H 5.032092 1.100891 2.084094 2.510535 2.136323 16 H 4.278552 1.932661 0.970863 3.758040 3.216130 17 H 7.305606 3.226571 3.679189 0.968030 1.951336 18 H 5.439095 2.153517 3.316210 2.085967 1.102292 19 H 5.282452 2.136790 2.503322 2.095000 1.100770 11 12 13 14 15 11 H 0.000000 12 H 1.792633 0.000000 13 H 3.624587 4.319515 0.000000 14 H 4.264212 3.248220 3.742580 0.000000 15 H 2.472527 3.067621 5.376666 5.539695 0.000000 16 H 3.534444 2.944249 5.630571 4.381833 2.318523 17 H 4.668540 4.672115 8.252040 7.776903 3.453295 18 H 2.487221 2.872814 6.103566 6.102411 2.570556 19 H 3.339260 2.664082 6.763793 5.706772 3.029038 16 17 18 19 16 H 0.000000 17 H 4.578812 0.000000 18 H 4.041038 2.408780 0.000000 19 H 3.412780 2.274962 1.782088 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.032333 0.051969 -0.088311 2 8 0 -0.474191 0.332176 -0.399812 3 8 0 -2.935612 1.028979 -0.722107 4 6 0 0.569430 -0.492203 0.165309 5 8 0 -2.211005 -1.493403 -0.512401 6 8 0 -2.141975 -0.057487 1.525119 7 6 0 1.894497 0.136271 -0.266579 8 8 0 1.959790 1.488192 0.157859 9 8 0 4.256922 -0.244903 -0.354529 10 6 0 3.075091 -0.605987 0.345164 11 1 0 0.461978 -1.515783 -0.210412 12 1 0 0.476590 -0.485715 1.256652 13 1 0 -3.099117 -1.639365 -0.874456 14 1 0 -2.442116 0.787431 1.897892 15 1 0 1.977898 0.062090 -1.361798 16 1 0 1.201415 1.940264 -0.245964 17 1 0 5.016711 -0.559163 0.156396 18 1 0 2.894154 -1.691341 0.279456 19 1 0 3.131944 -0.334869 1.410508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8243204 0.4746589 0.4559126 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.5593765923 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479379320 A.U. after 11 cycles Convg = 0.9956D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006819274 RMS 0.001062938 Step number 42 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.10D-01 RLast= 1.90D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00006 0.00044 0.00052 0.00261 Eigenvalues --- 0.00354 0.00636 0.03780 0.04632 0.05079 Eigenvalues --- 0.05381 0.05497 0.06093 0.06212 0.07204 Eigenvalues --- 0.09915 0.11412 0.11555 0.13616 0.13807 Eigenvalues --- 0.14046 0.14481 0.15750 0.16351 0.16398 Eigenvalues --- 0.16663 0.17017 0.18037 0.19497 0.21724 Eigenvalues --- 0.22145 0.24256 0.27672 0.28561 0.32712 Eigenvalues --- 0.34186 0.34288 0.34478 0.34611 0.36093 Eigenvalues --- 0.42166 0.42871 0.44483 0.50943 0.51231 Eigenvalues --- 0.55840 0.65775 0.77067 0.98263 1.00547 Eigenvalues --- 10.986691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.03414623 RMS(Int)= 0.00204819 Iteration 2 RMS(Cart)= 0.00238490 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04906 -0.00682 0.00000 0.00664 0.00664 3.05569 R2 2.78512 0.00056 0.00000 -0.00029 -0.00029 2.78483 R3 3.04706 0.00080 0.00000 -0.00123 -0.00123 3.04584 R4 3.06297 0.00043 0.00000 0.00302 0.00302 3.06599 R5 2.73071 0.00261 0.00000 0.00225 0.00225 2.73296 R6 2.88906 -0.00114 0.00000 0.00017 0.00017 2.88923 R7 2.07046 -0.00039 0.00000 -0.00036 -0.00036 2.07010 R8 2.06982 0.00011 0.00000 -0.00017 -0.00017 2.06966 R9 1.83326 0.00102 0.00000 0.00230 0.00230 1.83556 R10 1.83501 0.00067 0.00000 0.00253 0.00253 1.83754 R11 2.68055 -0.00056 0.00000 -0.00173 -0.00173 2.67882 R12 2.87771 -0.00067 0.00000 0.00064 0.00064 2.87836 R13 2.08038 0.00041 0.00000 0.00012 0.00012 2.08050 R14 1.83467 0.00037 0.00000 0.00015 0.00015 1.83482 R15 2.68360 -0.00155 0.00000 -0.00035 -0.00035 2.68324 R16 1.82931 0.00030 0.00000 -0.00107 -0.00107 1.82824 R17 2.08303 0.00085 0.00000 -0.00168 -0.00168 2.08135 R18 2.08015 -0.00019 0.00000 0.00056 0.00056 2.08071 A1 1.97546 0.00158 0.00000 0.00338 0.00339 1.97885 A2 1.79535 -0.00224 0.00000 -0.01360 -0.01359 1.78176 A3 1.84339 -0.00128 0.00000 0.00324 0.00323 1.84662 A4 2.04240 0.00062 0.00000 0.00880 0.00880 2.05121 A5 2.01681 -0.00056 0.00000 -0.00296 -0.00296 2.01385 A6 1.76154 0.00152 0.00000 -0.00049 -0.00049 1.76105 A7 2.12100 0.00116 0.00000 -0.00118 -0.00118 2.11982 A8 1.85559 -0.00064 0.00000 -0.00063 -0.00063 1.85496 A9 1.90502 0.00045 0.00000 0.00272 0.00272 1.90773 A10 1.90188 0.00032 0.00000 -0.00265 -0.00265 1.89924 A11 1.95214 -0.00019 0.00000 -0.00013 -0.00013 1.95202 A12 1.93104 0.00016 0.00000 0.00139 0.00139 1.93243 A13 1.91655 -0.00009 0.00000 -0.00075 -0.00075 1.91580 A14 1.92176 0.00014 0.00000 0.01096 0.01096 1.93271 A15 1.92227 -0.00070 0.00000 0.00674 0.00674 1.92901 A16 1.92534 -0.00017 0.00000 0.00102 0.00101 1.92635 A17 1.93701 -0.00044 0.00000 -0.00365 -0.00365 1.93336 A18 1.89547 0.00007 0.00000 0.00243 0.00243 1.89791 A19 1.88458 0.00058 0.00000 -0.00214 -0.00214 1.88245 A20 1.93736 -0.00024 0.00000 0.00135 0.00135 1.93871 A21 1.88396 0.00020 0.00000 0.00093 0.00093 1.88489 A22 1.85811 0.00023 0.00000 -0.00407 -0.00407 1.85404 A23 1.88662 -0.00094 0.00000 -0.00002 -0.00002 1.88660 A24 1.90004 -0.00279 0.00000 0.00765 0.00764 1.90768 A25 1.90575 0.00059 0.00000 -0.00360 -0.00359 1.90217 A26 1.88470 0.00065 0.00000 0.00029 0.00027 1.88498 A27 1.93649 0.00099 0.00000 -0.00446 -0.00445 1.93204 A28 1.95114 0.00080 0.00000 0.00047 0.00045 1.95159 A29 1.88461 -0.00020 0.00000 -0.00043 -0.00044 1.88417 D1 3.10833 -0.00015 0.00000 0.00710 0.00710 3.11543 D2 -0.95455 -0.00001 0.00000 0.01047 0.01048 -0.94407 D3 0.88526 0.00046 0.00000 0.00616 0.00615 0.89141 D4 -2.55334 -0.00084 0.00000 -0.15817 -0.15815 -2.71148 D5 -0.37625 -0.00016 0.00000 -0.15886 -0.15887 -0.53513 D6 1.82765 0.00068 0.00000 -0.15762 -0.15762 1.67003 D7 1.71373 0.00084 0.00000 -0.08370 -0.08370 1.63003 D8 -0.48417 0.00018 0.00000 -0.08864 -0.08864 -0.57281 D9 -2.70500 -0.00140 0.00000 -0.09760 -0.09759 -2.80259 D10 -3.07051 0.00003 0.00000 -0.05694 -0.05694 -3.12745 D11 1.10417 0.00037 0.00000 -0.05791 -0.05791 1.04626 D12 -0.98875 0.00003 0.00000 -0.05704 -0.05704 -1.04579 D13 0.99377 -0.00023 0.00000 -0.02396 -0.02396 0.96981 D14 3.08180 0.00010 0.00000 -0.02832 -0.02832 3.05348 D15 -1.13309 0.00013 0.00000 -0.02784 -0.02784 -1.16093 D16 3.07166 -0.00018 0.00000 -0.02113 -0.02112 3.05054 D17 -1.12349 0.00015 0.00000 -0.02548 -0.02548 -1.14897 D18 0.94480 0.00017 0.00000 -0.02500 -0.02500 0.91980 D19 -1.06884 -0.00032 0.00000 -0.02118 -0.02118 -1.09001 D20 1.01920 0.00001 0.00000 -0.02554 -0.02553 0.99366 D21 3.08749 0.00004 0.00000 -0.02505 -0.02506 3.06243 D22 -1.02549 -0.00002 0.00000 0.03694 0.03694 -0.98855 D23 3.13822 0.00025 0.00000 0.04215 0.04215 -3.10281 D24 1.07641 -0.00020 0.00000 0.04155 0.04155 1.11796 D25 2.86203 0.00005 0.00000 -0.00150 -0.00151 2.86052 D26 0.74548 0.00020 0.00000 0.00145 0.00145 0.74693 D27 -1.29953 -0.00025 0.00000 0.00376 0.00376 -1.29577 D28 -1.30893 -0.00005 0.00000 -0.00384 -0.00385 -1.31278 D29 2.85770 0.00010 0.00000 -0.00090 -0.00089 2.85681 D30 0.81269 -0.00035 0.00000 0.00141 0.00142 0.81411 D31 0.78680 0.00010 0.00000 -0.00291 -0.00292 0.78388 D32 -1.32975 0.00025 0.00000 0.00003 0.00003 -1.32972 D33 2.90842 -0.00020 0.00000 0.00234 0.00234 2.91077 D34 2.92429 -0.00007 0.00000 -0.03497 -0.03496 2.88933 D35 -1.26124 -0.00053 0.00000 -0.03726 -0.03727 -1.29851 D36 0.84367 0.00044 0.00000 -0.04058 -0.04058 0.80309 Item Value Threshold Converged? Maximum Force 0.006819 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.137329 0.001800 NO RMS Displacement 0.034563 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.617003 0.000000 3 O 1.473671 2.584109 0.000000 4 C 2.673386 1.446219 3.927975 0.000000 5 O 1.611787 2.510791 2.639124 3.010835 0.000000 6 O 1.622450 2.583794 2.618022 3.074907 2.493844 7 C 3.936510 2.380957 4.941676 1.528916 4.382117 8 O 4.264917 2.738837 5.005800 2.419923 5.144253 9 O 6.310275 4.775610 7.330966 3.734373 6.543592 10 C 5.169817 3.744017 6.325129 2.511875 5.393356 11 H 2.928707 2.083042 4.265363 1.095449 2.640006 12 H 2.920808 2.076748 4.242072 1.095214 3.392097 13 H 2.156383 3.346661 2.728212 3.976064 0.971335 14 H 2.164284 3.032456 2.701619 3.667759 3.346256 15 H 4.208667 2.663857 5.063187 2.152064 4.481671 16 H 3.740636 2.292782 4.256439 2.527321 4.799829 17 H 7.083078 5.591441 8.165507 4.446274 7.281397 18 H 5.231057 3.987323 6.510161 2.611106 5.129493 19 H 5.395488 4.076450 6.574320 2.848582 5.779723 6 7 8 9 10 6 O 0.000000 7 C 4.454508 0.000000 8 O 4.663265 1.417571 0.000000 9 O 6.704437 2.401243 2.929995 0.000000 10 C 5.398356 1.523161 2.377743 1.419912 0.000000 11 H 3.420461 2.187205 3.375773 4.011052 2.830265 12 H 2.703395 2.173009 2.713614 4.108123 2.742370 13 H 2.961283 5.328022 6.045108 7.491534 6.359958 14 H 0.972385 4.881071 4.810352 7.130466 5.867660 15 H 5.056083 1.100955 2.084290 2.519151 2.137362 16 H 4.324818 1.929131 0.970943 3.778135 3.212520 17 H 7.327764 3.227712 3.669131 0.967463 1.950753 18 H 5.430854 2.150510 3.311672 2.081998 1.101404 19 H 5.313743 2.137508 2.501681 2.095378 1.101065 11 12 13 14 15 11 H 0.000000 12 H 1.791932 0.000000 13 H 3.588745 4.321173 0.000000 14 H 4.203981 3.217615 3.722273 0.000000 15 H 2.466011 3.069072 5.367972 5.536589 0.000000 16 H 3.513546 2.932590 5.628257 4.392052 2.330922 17 H 4.682256 4.653233 8.238003 7.745613 3.463084 18 H 2.494489 2.847985 6.071287 6.046252 2.568273 19 H 3.349315 2.648441 6.748141 5.673035 3.030433 16 17 18 19 16 H 0.000000 17 H 4.580602 0.000000 18 H 4.031502 2.418327 0.000000 19 H 3.401379 2.262772 1.781326 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.037226 0.055100 -0.088502 2 8 0 -0.474224 0.370988 -0.356712 3 8 0 -2.945496 1.053683 -0.679759 4 6 0 0.569208 -0.478927 0.172857 5 8 0 -2.167081 -1.466860 -0.602926 6 8 0 -2.177788 -0.149893 1.514795 7 6 0 1.894222 0.144327 -0.267003 8 8 0 1.969884 1.494377 0.158613 9 8 0 4.259510 -0.260055 -0.355641 10 6 0 3.072185 -0.604351 0.342835 11 1 0 0.445111 -1.493319 -0.221627 12 1 0 0.491941 -0.494285 1.265234 13 1 0 -3.081563 -1.664920 -0.863667 14 1 0 -2.422745 0.686883 1.945300 15 1 0 1.973955 0.069445 -1.362511 16 1 0 1.191372 1.940050 -0.212904 17 1 0 5.014871 -0.552660 0.173317 18 1 0 2.881649 -1.687123 0.276570 19 1 0 3.131678 -0.334787 1.408734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8197918 0.4741191 0.4551756 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.2821816210 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479312016 A.U. after 11 cycles Convg = 0.8827D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008945875 RMS 0.001266982 Step number 43 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.49D+00 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00010 0.00050 0.00213 0.00263 Eigenvalues --- 0.00359 0.00645 0.03843 0.04654 0.05082 Eigenvalues --- 0.05372 0.05483 0.06075 0.06214 0.07187 Eigenvalues --- 0.08870 0.11426 0.11595 0.13594 0.13863 Eigenvalues --- 0.13980 0.14461 0.16009 0.16322 0.16392 Eigenvalues --- 0.16709 0.16980 0.18414 0.19581 0.21751 Eigenvalues --- 0.22148 0.24037 0.27675 0.28598 0.32591 Eigenvalues --- 0.34180 0.34288 0.34479 0.34610 0.36111 Eigenvalues --- 0.41914 0.42837 0.44086 0.50914 0.51227 Eigenvalues --- 0.56176 0.65181 0.77070 0.98281 1.00478 Eigenvalues --- 10.523071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.02550087 RMS(Int)= 0.00056276 Iteration 2 RMS(Cart)= 0.00058205 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05569 -0.00895 0.00000 -0.00065 -0.00065 3.05504 R2 2.78483 0.00007 0.00000 -0.00009 -0.00009 2.78474 R3 3.04584 0.00048 0.00000 0.00026 0.00026 3.04609 R4 3.06599 -0.00020 0.00000 -0.00021 -0.00021 3.06578 R5 2.73296 0.00203 0.00000 -0.00252 -0.00252 2.73044 R6 2.88923 -0.00111 0.00000 0.00062 0.00062 2.88985 R7 2.07010 -0.00049 0.00000 0.00035 0.00035 2.07045 R8 2.06966 0.00024 0.00000 0.00007 0.00007 2.06973 R9 1.83556 -0.00009 0.00000 -0.00113 -0.00113 1.83443 R10 1.83754 -0.00053 0.00000 -0.00119 -0.00119 1.83635 R11 2.67882 0.00022 0.00000 0.00126 0.00126 2.68008 R12 2.87836 -0.00079 0.00000 -0.00016 -0.00016 2.87819 R13 2.08050 0.00043 0.00000 -0.00036 -0.00036 2.08014 R14 1.83482 0.00056 0.00000 -0.00029 -0.00029 1.83453 R15 2.68324 -0.00151 0.00000 0.00071 0.00071 2.68395 R16 1.82824 0.00069 0.00000 0.00030 0.00030 1.82854 R17 2.08135 0.00159 0.00000 0.00020 0.00020 2.08155 R18 2.08071 -0.00049 0.00000 -0.00007 -0.00007 2.08064 A1 1.97885 0.00080 0.00000 0.00162 0.00162 1.98047 A2 1.78176 -0.00121 0.00000 -0.00003 -0.00003 1.78173 A3 1.84662 -0.00093 0.00000 -0.00094 -0.00094 1.84567 A4 2.05121 0.00055 0.00000 -0.00357 -0.00356 2.04764 A5 2.01385 -0.00027 0.00000 -0.00286 -0.00286 2.01099 A6 1.76105 0.00084 0.00000 0.00654 0.00654 1.76759 A7 2.11982 0.00117 0.00000 -0.00072 -0.00072 2.11910 A8 1.85496 -0.00062 0.00000 0.00034 0.00034 1.85531 A9 1.90773 0.00037 0.00000 -0.00104 -0.00104 1.90669 A10 1.89924 0.00042 0.00000 0.00151 0.00151 1.90075 A11 1.95202 -0.00020 0.00000 0.00017 0.00017 1.95219 A12 1.93243 0.00010 0.00000 -0.00174 -0.00174 1.93069 A13 1.91580 -0.00006 0.00000 0.00078 0.00078 1.91658 A14 1.93271 -0.00010 0.00000 -0.00238 -0.00238 1.93033 A15 1.92901 -0.00126 0.00000 -0.00251 -0.00251 1.92650 A16 1.92635 -0.00032 0.00000 -0.00047 -0.00048 1.92587 A17 1.93336 -0.00053 0.00000 0.00220 0.00220 1.93556 A18 1.89791 0.00008 0.00000 -0.00117 -0.00117 1.89673 A19 1.88245 0.00102 0.00000 0.00002 0.00002 1.88247 A20 1.93871 -0.00037 0.00000 -0.00017 -0.00017 1.93853 A21 1.88489 0.00011 0.00000 -0.00035 -0.00035 1.88454 A22 1.85404 0.00104 0.00000 0.00204 0.00204 1.85608 A23 1.88660 -0.00097 0.00000 0.00051 0.00051 1.88711 A24 1.90768 -0.00422 0.00000 -0.00101 -0.00101 1.90667 A25 1.90217 0.00115 0.00000 0.00107 0.00107 1.90324 A26 1.88498 0.00071 0.00000 -0.00033 -0.00033 1.88465 A27 1.93204 0.00154 0.00000 0.00114 0.00114 1.93318 A28 1.95159 0.00121 0.00000 -0.00059 -0.00059 1.95100 A29 1.88417 -0.00035 0.00000 -0.00027 -0.00027 1.88390 D1 3.11543 -0.00020 0.00000 -0.00265 -0.00265 3.11278 D2 -0.94407 0.00010 0.00000 -0.00614 -0.00614 -0.95021 D3 0.89141 0.00030 0.00000 0.00064 0.00064 0.89205 D4 -2.71148 -0.00056 0.00000 -0.04754 -0.04754 -2.75902 D5 -0.53513 -0.00014 0.00000 -0.04769 -0.04769 -0.58282 D6 1.67003 0.00052 0.00000 -0.04844 -0.04845 1.62158 D7 1.63003 0.00066 0.00000 0.07126 0.07126 1.70129 D8 -0.57281 0.00055 0.00000 0.07189 0.07189 -0.50092 D9 -2.80259 -0.00060 0.00000 0.07325 0.07325 -2.72934 D10 -3.12745 0.00014 0.00000 0.03042 0.03042 -3.09703 D11 1.04626 0.00053 0.00000 0.03058 0.03058 1.07684 D12 -1.04579 0.00014 0.00000 0.02935 0.02935 -1.01644 D13 0.96981 -0.00032 0.00000 0.01563 0.01563 0.98544 D14 3.05348 0.00041 0.00000 0.01676 0.01676 3.07024 D15 -1.16093 0.00028 0.00000 0.01691 0.01691 -1.14402 D16 3.05054 -0.00037 0.00000 0.01468 0.01468 3.06522 D17 -1.14897 0.00036 0.00000 0.01581 0.01581 -1.13316 D18 0.91980 0.00023 0.00000 0.01596 0.01596 0.93576 D19 -1.09001 -0.00052 0.00000 0.01455 0.01455 -1.07546 D20 0.99366 0.00021 0.00000 0.01568 0.01568 1.00934 D21 3.06243 0.00008 0.00000 0.01583 0.01583 3.07826 D22 -0.98855 -0.00010 0.00000 -0.02581 -0.02581 -1.01437 D23 -3.10281 0.00010 0.00000 -0.02823 -0.02823 -3.13105 D24 1.11796 -0.00045 0.00000 -0.02772 -0.02772 1.09024 D25 2.86052 0.00017 0.00000 0.00432 0.00432 2.86484 D26 0.74693 0.00015 0.00000 0.00288 0.00288 0.74981 D27 -1.29577 -0.00045 0.00000 0.00279 0.00279 -1.29298 D28 -1.31278 0.00011 0.00000 0.00507 0.00507 -1.30770 D29 2.85681 0.00009 0.00000 0.00363 0.00363 2.86045 D30 0.81411 -0.00051 0.00000 0.00355 0.00355 0.81766 D31 0.78388 0.00031 0.00000 0.00468 0.00468 0.78856 D32 -1.32972 0.00030 0.00000 0.00324 0.00324 -1.32647 D33 2.91077 -0.00031 0.00000 0.00316 0.00316 2.91393 D34 2.88933 -0.00029 0.00000 0.01966 0.01966 2.90899 D35 -1.29851 -0.00059 0.00000 0.02105 0.02105 -1.27746 D36 0.80309 0.00084 0.00000 0.02110 0.02110 0.82419 Item Value Threshold Converged? Maximum Force 0.008946 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.096005 0.001800 NO RMS Displacement 0.025367 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.616657 0.000000 3 O 1.473621 2.585141 0.000000 4 C 2.671406 1.444887 3.927082 0.000000 5 O 1.611923 2.510593 2.636351 3.012279 0.000000 6 O 1.622339 2.582507 2.615524 3.072114 2.500583 7 C 3.935080 2.380481 4.941813 1.529243 4.394903 8 O 4.260056 2.747421 5.008629 2.420333 5.152376 9 O 6.309670 4.773573 7.329927 3.736251 6.560360 10 C 5.169446 3.745039 6.326391 2.513976 5.401124 11 H 2.938677 2.081280 4.271484 1.095636 2.654900 12 H 2.907657 2.076716 4.234234 1.095253 3.374256 13 H 2.154461 3.353044 2.732991 3.977149 0.970738 14 H 2.162026 3.062284 2.679170 3.706150 3.338760 15 H 4.208900 2.654241 5.059607 2.151337 4.507297 16 H 3.751849 2.316193 4.272339 2.540666 4.824447 17 H 7.083622 5.592960 8.167773 4.448873 7.291497 18 H 5.235480 3.987073 6.512772 2.616008 5.139305 19 H 5.391823 4.082497 6.577206 2.849207 5.775312 6 7 8 9 10 6 O 0.000000 7 C 4.439235 0.000000 8 O 4.627028 1.418237 0.000000 9 O 6.692029 2.400609 2.926559 0.000000 10 C 5.390412 1.523074 2.378219 1.420287 0.000000 11 H 3.441342 2.187760 3.377056 4.010964 2.825691 12 H 2.686316 2.172070 2.705887 4.113887 2.750526 13 H 2.942753 5.347676 6.058335 7.516878 6.369750 14 H 0.971757 4.908680 4.821336 7.163163 5.909206 15 H 5.046199 1.100763 2.084599 2.519577 2.136886 16 H 4.306047 1.931007 0.970792 3.766956 3.213925 17 H 7.319263 3.229539 3.675297 0.967620 1.951535 18 H 5.441032 2.151305 3.313253 2.083209 1.101509 19 H 5.297178 2.137159 2.503110 2.095269 1.101027 11 12 13 14 15 11 H 0.000000 12 H 1.792606 0.000000 13 H 3.604864 4.291474 0.000000 14 H 4.252012 3.256663 3.675816 0.000000 15 H 2.470893 3.068079 5.410240 5.557601 0.000000 16 H 3.527931 2.940524 5.660894 4.412882 2.322610 17 H 4.676236 4.663464 8.253098 7.788157 3.462292 18 H 2.490193 2.864740 6.081801 6.101160 2.567386 19 H 3.340011 2.653988 6.738371 5.715758 3.030071 16 17 18 19 16 H 0.000000 17 H 4.579770 0.000000 18 H 4.036315 2.412125 0.000000 19 H 3.408859 2.269427 1.781207 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.035603 0.053196 -0.090826 2 8 0 -0.473808 0.351704 -0.382837 3 8 0 -2.945854 1.035857 -0.705138 4 6 0 0.568423 -0.484211 0.167346 5 8 0 -2.179120 -1.482339 -0.559685 6 8 0 -2.162167 -0.093796 1.519876 7 6 0 1.894526 0.141004 -0.267558 8 8 0 1.966486 1.491485 0.159549 9 8 0 4.261364 -0.251676 -0.350034 10 6 0 3.073308 -0.605451 0.343206 11 1 0 0.453334 -1.504168 -0.215877 12 1 0 0.482549 -0.486005 1.259226 13 1 0 -3.104612 -1.691876 -0.764360 14 1 0 -2.461611 0.742667 1.913545 15 1 0 1.976470 0.067437 -1.362799 16 1 0 1.202231 1.943317 -0.233133 17 1 0 5.016668 -0.558899 0.170945 18 1 0 2.888090 -1.688995 0.272856 19 1 0 3.128179 -0.339348 1.410182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8240579 0.4740875 0.4552265 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.2803032096 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479387042 A.U. after 11 cycles Convg = 0.3285D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009340634 RMS 0.001348112 Step number 44 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.96D-01 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00026 0.00051 0.00256 0.00262 Eigenvalues --- 0.00364 0.00659 0.03731 0.04648 0.05078 Eigenvalues --- 0.05391 0.05453 0.06052 0.06216 0.07189 Eigenvalues --- 0.08605 0.11418 0.11573 0.13591 0.13841 Eigenvalues --- 0.14004 0.14445 0.15368 0.16345 0.16400 Eigenvalues --- 0.16594 0.17080 0.17962 0.19458 0.21739 Eigenvalues --- 0.22130 0.25999 0.27786 0.28646 0.32720 Eigenvalues --- 0.34210 0.34287 0.34501 0.34652 0.36084 Eigenvalues --- 0.42163 0.42852 0.45577 0.50942 0.51227 Eigenvalues --- 0.56114 0.66517 0.77073 0.98232 1.00515 Eigenvalues --- 8.795461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54136 -0.54136 Cosine: 0.993 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01949227 RMS(Int)= 0.00059725 Iteration 2 RMS(Cart)= 0.00055465 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05504 -0.00934 -0.00035 -0.00704 -0.00739 3.04765 R2 2.78474 0.00035 -0.00005 -0.00073 -0.00078 2.78396 R3 3.04609 0.00065 0.00014 -0.00186 -0.00172 3.04437 R4 3.06578 -0.00002 -0.00011 -0.00398 -0.00409 3.06169 R5 2.73044 0.00275 -0.00136 0.00121 -0.00015 2.73029 R6 2.88985 -0.00136 0.00033 -0.00076 -0.00043 2.88942 R7 2.07045 -0.00054 0.00019 -0.00076 -0.00056 2.06989 R8 2.06973 0.00020 0.00004 0.00015 0.00019 2.06992 R9 1.83443 0.00057 -0.00061 -0.00172 -0.00233 1.83210 R10 1.83635 -0.00000 -0.00064 -0.00245 -0.00310 1.83326 R11 2.68008 -0.00026 0.00068 -0.00034 0.00034 2.68043 R12 2.87819 -0.00088 -0.00009 -0.00021 -0.00030 2.87789 R13 2.08014 0.00051 -0.00020 0.00042 0.00022 2.08036 R14 1.83453 0.00056 -0.00015 0.00045 0.00029 1.83482 R15 2.68395 -0.00184 0.00038 -0.00069 -0.00030 2.68365 R16 1.82854 0.00057 0.00016 0.00078 0.00094 1.82948 R17 2.08155 0.00143 0.00011 0.00138 0.00149 2.08304 R18 2.08064 -0.00038 -0.00004 -0.00010 -0.00014 2.08050 A1 1.98047 0.00102 0.00088 -0.00669 -0.00582 1.97465 A2 1.78173 -0.00204 -0.00002 0.00145 0.00144 1.78316 A3 1.84567 -0.00067 -0.00051 0.00606 0.00555 1.85122 A4 2.04764 0.00127 -0.00193 0.00898 0.00705 2.05470 A5 2.01099 -0.00057 -0.00155 0.00132 -0.00022 2.01077 A6 1.76759 0.00067 0.00354 -0.01131 -0.00777 1.75982 A7 2.11910 0.00138 -0.00039 0.00375 0.00336 2.12247 A8 1.85531 -0.00075 0.00019 -0.00020 -0.00001 1.85529 A9 1.90669 0.00048 -0.00056 0.00059 0.00003 1.90672 A10 1.90075 0.00041 0.00082 -0.00097 -0.00015 1.90060 A11 1.95219 -0.00020 0.00009 0.00008 0.00017 1.95237 A12 1.93069 0.00018 -0.00094 0.00095 0.00001 1.93070 A13 1.91658 -0.00010 0.00042 -0.00047 -0.00005 1.91653 A14 1.93033 0.00029 -0.00129 0.01010 0.00881 1.93914 A15 1.92650 -0.00133 -0.00136 0.00074 -0.00061 1.92589 A16 1.92587 -0.00028 -0.00026 -0.00010 -0.00036 1.92551 A17 1.93556 -0.00063 0.00119 -0.00113 0.00006 1.93561 A18 1.89673 0.00011 -0.00064 -0.00004 -0.00067 1.89606 A19 1.88247 0.00097 0.00001 0.00255 0.00257 1.88503 A20 1.93853 -0.00037 -0.00009 -0.00099 -0.00109 1.93744 A21 1.88454 0.00020 -0.00019 -0.00032 -0.00050 1.88404 A22 1.85608 0.00070 0.00111 0.00067 0.00178 1.85786 A23 1.88711 -0.00118 0.00027 -0.00198 -0.00171 1.88540 A24 1.90667 -0.00415 -0.00055 -0.00649 -0.00705 1.89962 A25 1.90324 0.00101 0.00058 0.00202 0.00261 1.90585 A26 1.88465 0.00082 -0.00018 0.00028 0.00009 1.88474 A27 1.93318 0.00151 0.00062 0.00292 0.00354 1.93673 A28 1.95100 0.00119 -0.00032 0.00033 0.00000 1.95101 A29 1.88390 -0.00032 -0.00014 0.00104 0.00089 1.88479 D1 3.11278 -0.00040 -0.00144 -0.00612 -0.00756 3.10523 D2 -0.95021 0.00034 -0.00332 0.00206 -0.00126 -0.95147 D3 0.89205 0.00014 0.00035 -0.00784 -0.00749 0.88456 D4 -2.75902 -0.00058 -0.02573 0.03033 0.00459 -2.75443 D5 -0.58282 -0.00007 -0.02582 0.02841 0.00260 -0.58021 D6 1.62158 0.00051 -0.02623 0.02683 0.00059 1.62218 D7 1.70129 0.00088 0.03858 0.03708 0.07567 1.77696 D8 -0.50092 0.00047 0.03892 0.04012 0.07904 -0.42188 D9 -2.72934 -0.00128 0.03965 0.03642 0.07606 -2.65328 D10 -3.09703 0.00009 0.01647 -0.01192 0.00455 -3.09248 D11 1.07684 0.00050 0.01656 -0.01222 0.00434 1.08118 D12 -1.01644 0.00010 0.01589 -0.01142 0.00447 -1.01197 D13 0.98544 -0.00034 0.00846 -0.00590 0.00256 0.98800 D14 3.07024 0.00029 0.00907 -0.00350 0.00557 3.07581 D15 -1.14402 0.00022 0.00916 -0.00458 0.00457 -1.13945 D16 3.06522 -0.00034 0.00795 -0.00526 0.00269 3.06791 D17 -1.13316 0.00029 0.00856 -0.00286 0.00569 -1.12747 D18 0.93576 0.00022 0.00864 -0.00394 0.00470 0.94045 D19 -1.07546 -0.00049 0.00788 -0.00513 0.00275 -1.07271 D20 1.00934 0.00014 0.00849 -0.00273 0.00576 1.01510 D21 3.07826 0.00008 0.00857 -0.00381 0.00476 3.08302 D22 -1.01437 -0.00004 -0.01398 0.01703 0.00306 -1.01131 D23 -3.13105 0.00028 -0.01528 0.01687 0.00158 -3.12946 D24 1.09024 -0.00033 -0.01501 0.01626 0.00126 1.09150 D25 2.86484 0.00012 0.00234 -0.00409 -0.00176 2.86308 D26 0.74981 0.00021 0.00156 -0.00492 -0.00337 0.74644 D27 -1.29298 -0.00042 0.00151 -0.00740 -0.00589 -1.29887 D28 -1.30770 0.00002 0.00275 -0.00327 -0.00052 -1.30823 D29 2.86045 0.00010 0.00197 -0.00410 -0.00213 2.85832 D30 0.81766 -0.00052 0.00192 -0.00658 -0.00465 0.81301 D31 0.78856 0.00023 0.00254 -0.00319 -0.00066 0.78790 D32 -1.32647 0.00032 0.00176 -0.00403 -0.00227 -1.32874 D33 2.91393 -0.00031 0.00171 -0.00650 -0.00479 2.90914 D34 2.90899 -0.00020 0.01064 0.04980 0.06045 2.96944 D35 -1.27746 -0.00067 0.01140 0.04997 0.06136 -1.21610 D36 0.82419 0.00076 0.01142 0.05351 0.06493 0.88912 Item Value Threshold Converged? Maximum Force 0.009341 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.097675 0.001800 NO RMS Displacement 0.019524 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612744 0.000000 3 O 1.473207 2.576543 0.000000 4 C 2.670371 1.444808 3.921338 0.000000 5 O 1.611013 2.508296 2.640842 3.014307 0.000000 6 O 1.620175 2.583067 2.613139 3.074666 2.490227 7 C 3.932030 2.380222 4.931034 1.529016 4.397458 8 O 4.255103 2.748309 4.993402 2.419991 5.152473 9 O 6.301081 4.766412 7.311607 3.731532 6.558326 10 C 5.167768 3.744891 6.317596 2.513706 5.403669 11 H 2.940823 2.081007 4.271610 1.095337 2.661210 12 H 2.906215 2.076613 4.228085 1.095354 3.374072 13 H 2.158719 3.351765 2.746698 3.978593 0.969504 14 H 2.158480 3.095892 2.659631 3.748103 3.313852 15 H 4.203999 2.651206 5.046588 2.150726 4.510292 16 H 3.744992 2.317097 4.254374 2.540404 4.823446 17 H 7.079625 5.591598 8.157341 4.445433 7.281403 18 H 5.236023 3.987719 6.508190 2.617260 5.143797 19 H 5.394352 4.086247 6.572127 2.851988 5.780811 6 7 8 9 10 6 O 0.000000 7 C 4.441378 0.000000 8 O 4.628355 1.418420 0.000000 9 O 6.692382 2.394338 2.922504 0.000000 10 C 5.395401 1.522914 2.380448 1.420126 0.000000 11 H 3.443576 2.187455 3.376724 4.005246 2.822818 12 H 2.689790 2.171950 2.704259 4.113479 2.752919 13 H 2.937061 5.348914 6.058476 7.512365 6.370563 14 H 0.970118 4.959382 4.880075 7.215826 5.964971 15 H 5.045893 1.100879 2.084086 2.510674 2.136456 16 H 4.303934 1.932495 0.970947 3.762657 3.216396 17 H 7.330354 3.229578 3.697502 0.968119 1.950611 18 H 5.446598 2.153675 3.316626 2.086163 1.102298 19 H 5.307762 2.137034 2.504109 2.095070 1.100951 11 12 13 14 15 11 H 0.000000 12 H 1.792413 0.000000 13 H 3.608650 4.292275 0.000000 14 H 4.280829 3.305022 3.639732 0.000000 15 H 2.471758 3.067847 5.410691 5.599212 0.000000 16 H 3.528741 2.937229 5.660331 4.464198 2.323865 17 H 4.658266 4.671772 8.239748 7.858863 3.449181 18 H 2.488258 2.868617 6.083756 6.149793 2.570359 19 H 3.340063 2.659990 6.743355 5.781670 3.029377 16 17 18 19 16 H 0.000000 17 H 4.598785 0.000000 18 H 4.040169 2.391299 0.000000 19 H 3.410268 2.288275 1.782360 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.032204 0.054584 -0.093033 2 8 0 -0.473001 0.349306 -0.381080 3 8 0 -2.931631 1.049780 -0.702094 4 6 0 0.569666 -0.486931 0.167577 5 8 0 -2.180919 -1.478421 -0.565413 6 8 0 -2.168679 -0.107211 1.513256 7 6 0 1.895240 0.143260 -0.260913 8 8 0 1.964097 1.490907 0.176148 9 8 0 4.256446 -0.242554 -0.354213 10 6 0 3.074332 -0.608182 0.342695 11 1 0 0.457725 -1.505038 -0.220613 12 1 0 0.481002 -0.494087 1.259313 13 1 0 -3.102900 -1.690541 -0.777295 14 1 0 -2.531254 0.703198 1.904287 15 1 0 1.977254 0.079123 -1.356857 16 1 0 1.198428 1.945076 -0.211433 17 1 0 5.013527 -0.599682 0.132141 18 1 0 2.890707 -1.692379 0.266144 19 1 0 3.132640 -0.347755 1.410811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234241 0.4748864 0.4557369 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.6674536853 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479412924 A.U. after 11 cycles Convg = 0.4733D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007468524 RMS 0.001273312 Step number 45 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.73D-01 RLast= 1.74D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00042 0.00067 0.00257 0.00266 Eigenvalues --- 0.00367 0.00671 0.03885 0.04652 0.05081 Eigenvalues --- 0.05421 0.05532 0.06111 0.06219 0.07198 Eigenvalues --- 0.11074 0.11455 0.11531 0.13621 0.13834 Eigenvalues --- 0.14307 0.14567 0.15470 0.16340 0.16420 Eigenvalues --- 0.16785 0.17319 0.18550 0.19691 0.21745 Eigenvalues --- 0.22216 0.26507 0.27765 0.28737 0.32979 Eigenvalues --- 0.34227 0.34288 0.34502 0.34635 0.36132 Eigenvalues --- 0.42351 0.43392 0.46522 0.51023 0.51272 Eigenvalues --- 0.56532 0.68720 0.77107 0.98218 1.00824 Eigenvalues --- 7.168831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.63955 0.35677 0.00368 Cosine: 0.996 > 0.840 Length: 1.024 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02407351 RMS(Int)= 0.00038317 Iteration 2 RMS(Cart)= 0.00042222 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04765 -0.00747 0.00267 -0.00008 0.00259 3.05023 R2 2.78396 0.00106 0.00028 -0.00019 0.00009 2.78405 R3 3.04437 0.00156 0.00062 0.00093 0.00155 3.04592 R4 3.06169 0.00158 0.00147 0.00188 0.00335 3.06504 R5 2.73029 0.00288 0.00006 -0.00092 -0.00086 2.72943 R6 2.88942 -0.00118 0.00015 -0.00008 0.00007 2.88949 R7 2.06989 -0.00033 0.00020 0.00001 0.00021 2.07010 R8 2.06992 0.00014 -0.00007 0.00001 -0.00005 2.06987 R9 1.83210 0.00146 0.00084 0.00041 0.00125 1.83335 R10 1.83326 0.00149 0.00112 0.00021 0.00133 1.83459 R11 2.68043 -0.00062 -0.00013 0.00026 0.00013 2.68056 R12 2.87789 -0.00071 0.00011 -0.00052 -0.00041 2.87748 R13 2.08036 0.00041 -0.00008 -0.00009 -0.00016 2.08020 R14 1.83482 0.00035 -0.00010 -0.00026 -0.00037 1.83446 R15 2.68365 -0.00156 0.00011 0.00007 0.00018 2.68382 R16 1.82948 0.00032 -0.00034 -0.00022 -0.00056 1.82892 R17 2.08304 0.00084 -0.00054 -0.00015 -0.00069 2.08235 R18 2.08050 -0.00020 0.00005 -0.00009 -0.00004 2.08045 A1 1.97465 0.00237 0.00209 -0.00090 0.00119 1.97584 A2 1.78316 -0.00296 -0.00052 -0.00393 -0.00445 1.77871 A3 1.85122 -0.00202 -0.00200 0.00406 0.00206 1.85328 A4 2.05470 0.00022 -0.00253 0.00532 0.00279 2.05749 A5 2.01077 -0.00116 0.00009 -0.00297 -0.00288 2.00789 A6 1.75982 0.00317 0.00278 -0.00162 0.00116 1.76098 A7 2.12247 0.00127 -0.00121 0.00044 -0.00077 2.12169 A8 1.85529 -0.00060 0.00000 -0.00011 -0.00011 1.85519 A9 1.90672 0.00040 -0.00001 -0.00027 -0.00027 1.90645 A10 1.90060 0.00034 0.00005 0.00113 0.00118 1.90178 A11 1.95237 -0.00022 -0.00006 0.00039 0.00033 1.95270 A12 1.93070 0.00015 0.00000 -0.00104 -0.00103 1.92966 A13 1.91653 -0.00007 0.00002 -0.00007 -0.00005 1.91648 A14 1.93914 -0.00045 -0.00317 0.00341 0.00025 1.93938 A15 1.92589 -0.00118 0.00023 -0.00358 -0.00335 1.92255 A16 1.92551 -0.00016 0.00013 -0.00015 -0.00002 1.92550 A17 1.93561 -0.00036 -0.00003 0.00110 0.00107 1.93669 A18 1.89606 0.00003 0.00025 -0.00064 -0.00039 1.89566 A19 1.88503 0.00052 -0.00093 -0.00089 -0.00181 1.88322 A20 1.93744 -0.00022 0.00039 0.00010 0.00049 1.93794 A21 1.88404 0.00019 0.00018 0.00051 0.00069 1.88474 A22 1.85786 0.00026 -0.00065 0.00028 -0.00037 1.85749 A23 1.88540 -0.00083 0.00061 0.00009 0.00071 1.88611 A24 1.89962 -0.00273 0.00254 0.00024 0.00279 1.90241 A25 1.90585 0.00052 -0.00094 -0.00027 -0.00121 1.90464 A26 1.88474 0.00064 -0.00003 0.00024 0.00020 1.88495 A27 1.93673 0.00101 -0.00128 -0.00019 -0.00147 1.93525 A28 1.95101 0.00076 0.00000 0.00007 0.00008 1.95108 A29 1.88479 -0.00018 -0.00032 -0.00009 -0.00041 1.88438 D1 3.10523 -0.00032 0.00273 -0.00495 -0.00221 3.10301 D2 -0.95147 -0.00070 0.00048 -0.00165 -0.00117 -0.95264 D3 0.88456 0.00107 0.00270 -0.00358 -0.00089 0.88367 D4 -2.75443 -0.00107 -0.00148 -0.05316 -0.05464 -2.80907 D5 -0.58021 -0.00020 -0.00076 -0.05410 -0.05487 -0.63508 D6 1.62218 0.00096 -0.00004 -0.05590 -0.05593 1.56625 D7 1.77696 0.00081 -0.02754 0.00199 -0.02555 1.75141 D8 -0.42188 0.00011 -0.02875 0.00203 -0.02673 -0.44860 D9 -2.65328 -0.00182 -0.02769 -0.00167 -0.02935 -2.68263 D10 -3.09248 0.00007 -0.00175 0.02691 0.02516 -3.06733 D11 1.08118 0.00046 -0.00168 0.02665 0.02498 1.10615 D12 -1.01197 0.00010 -0.00172 0.02622 0.02450 -0.98747 D13 0.98800 -0.00018 -0.00098 0.00740 0.00642 0.99442 D14 3.07581 0.00014 -0.00207 0.00690 0.00483 3.08064 D15 -1.13945 0.00017 -0.00171 0.00778 0.00607 -1.13338 D16 3.06791 -0.00019 -0.00102 0.00722 0.00620 3.07411 D17 -1.12747 0.00012 -0.00211 0.00673 0.00462 -1.12286 D18 0.94045 0.00016 -0.00175 0.00761 0.00586 0.94631 D19 -1.07271 -0.00032 -0.00104 0.00666 0.00562 -1.06709 D20 1.01510 -0.00000 -0.00213 0.00617 0.00403 1.01913 D21 3.08302 0.00003 -0.00177 0.00705 0.00527 3.08830 D22 -1.01131 -0.00004 -0.00101 -0.01906 -0.02006 -1.03137 D23 -3.12946 0.00017 -0.00047 -0.01976 -0.02022 3.13350 D24 1.09150 -0.00025 -0.00035 -0.01989 -0.02025 1.07125 D25 2.86308 0.00005 0.00062 0.00266 0.00328 2.86637 D26 0.74644 0.00018 0.00120 0.00291 0.00411 0.75056 D27 -1.29887 -0.00025 0.00211 0.00304 0.00515 -1.29372 D28 -1.30823 -0.00003 0.00017 0.00258 0.00275 -1.30548 D29 2.85832 0.00010 0.00075 0.00283 0.00358 2.86190 D30 0.81301 -0.00033 0.00166 0.00295 0.00462 0.81763 D31 0.78790 0.00011 0.00022 0.00249 0.00271 0.79061 D32 -1.32874 0.00023 0.00081 0.00274 0.00354 -1.32520 D33 2.90914 -0.00019 0.00172 0.00286 0.00458 2.91371 D34 2.96944 -0.00012 -0.02186 -0.01664 -0.03850 2.93094 D35 -1.21610 -0.00061 -0.02219 -0.01693 -0.03912 -1.25522 D36 0.88912 0.00038 -0.02348 -0.01713 -0.04061 0.84851 Item Value Threshold Converged? Maximum Force 0.007469 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.089572 0.001800 NO RMS Displacement 0.024067 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.614114 0.000000 3 O 1.473255 2.578759 0.000000 4 C 2.670622 1.444355 3.922371 0.000000 5 O 1.611833 2.505487 2.643811 3.009616 0.000000 6 O 1.621949 2.587585 2.612320 3.078011 2.493422 7 C 3.931954 2.379801 4.932179 1.529053 4.401963 8 O 4.248930 2.751623 4.992076 2.420063 5.151139 9 O 6.304591 4.768164 7.315780 3.734179 6.569773 10 C 5.167810 3.744971 6.318726 2.514486 5.405247 11 H 2.951170 2.080501 4.278787 1.095449 2.667488 12 H 2.896941 2.077048 4.223212 1.095325 3.352672 13 H 2.160106 3.358647 2.764430 3.973936 0.970167 14 H 2.158301 3.087346 2.660218 3.736933 3.321895 15 H 4.208786 2.647487 5.049739 2.150402 4.527455 16 H 3.750011 2.330045 4.262142 2.549092 4.833660 17 H 7.080512 5.590997 8.157360 4.447877 7.295567 18 H 5.240358 3.986848 6.511411 2.618660 5.147738 19 H 5.387500 4.086779 6.569385 2.850443 5.769261 6 7 8 9 10 6 O 0.000000 7 C 4.434206 0.000000 8 O 4.604196 1.418489 0.000000 9 O 6.686504 2.396613 2.921684 0.000000 10 C 5.390433 1.522698 2.378760 1.420219 0.000000 11 H 3.464822 2.187807 3.377227 4.007989 2.822042 12 H 2.681668 2.171214 2.700928 4.115456 2.754891 13 H 2.913152 5.360797 6.063421 7.531774 6.373152 14 H 0.970823 4.929949 4.828689 7.184568 5.938962 15 H 5.045175 1.100792 2.084425 2.515387 2.136723 16 H 4.293936 1.932164 0.970753 3.756073 3.214796 17 H 7.318631 3.228216 3.680511 0.967821 1.950951 18 H 5.454686 2.152322 3.314906 2.084929 1.101933 19 H 5.292044 2.136982 2.503982 2.095187 1.100929 11 12 13 14 15 11 H 0.000000 12 H 1.792447 0.000000 13 H 3.615060 4.258309 0.000000 14 H 4.290476 3.286921 3.630036 0.000000 15 H 2.473773 3.067151 5.445498 5.575091 0.000000 16 H 3.536672 2.946234 5.681131 4.426768 2.316541 17 H 4.668126 4.669654 8.258656 7.818829 3.456800 18 H 2.487102 2.874307 6.086592 6.140898 2.568055 19 H 3.335095 2.658716 6.724883 5.746670 3.029979 16 17 18 19 16 H 0.000000 17 H 4.579174 0.000000 18 H 4.039822 2.404968 0.000000 19 H 3.413775 2.276097 1.781780 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.032779 0.054936 -0.094114 2 8 0 -0.473307 0.336453 -0.400966 3 8 0 -2.933615 1.044107 -0.710974 4 6 0 0.568702 -0.495120 0.154789 5 8 0 -2.186723 -1.486257 -0.540242 6 8 0 -2.159609 -0.078202 1.517378 7 6 0 1.894514 0.140176 -0.265480 8 8 0 1.958659 1.485829 0.178610 9 8 0 4.260056 -0.235957 -0.346046 10 6 0 3.073774 -0.609170 0.339861 11 1 0 0.462937 -1.513931 -0.233600 12 1 0 0.474375 -0.502272 1.246022 13 1 0 -3.116996 -1.714186 -0.694729 14 1 0 -2.493955 0.750771 1.896211 15 1 0 1.980622 0.081201 -1.361313 16 1 0 1.203901 1.944238 -0.224582 17 1 0 5.016054 -0.563127 0.161993 18 1 0 2.895114 -1.693153 0.254323 19 1 0 3.124017 -0.356691 1.410270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8259187 0.4749098 0.4557639 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.5647502299 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479467847 A.U. after 11 cycles Convg = 0.3821D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008383165 RMS 0.001291547 Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.40D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00011 0.00053 0.00258 0.00279 Eigenvalues --- 0.00349 0.00690 0.03836 0.04629 0.04932 Eigenvalues --- 0.05088 0.05499 0.06072 0.06221 0.07071 Eigenvalues --- 0.07275 0.11047 0.11470 0.11597 0.13636 Eigenvalues --- 0.13862 0.14587 0.14820 0.15776 0.16376 Eigenvalues --- 0.16495 0.16848 0.18547 0.19043 0.20157 Eigenvalues --- 0.21808 0.22297 0.27780 0.28482 0.31616 Eigenvalues --- 0.33985 0.34289 0.34425 0.34586 0.35799 Eigenvalues --- 0.37938 0.42669 0.43438 0.50895 0.51227 Eigenvalues --- 0.56629 0.61511 0.77263 0.98209 1.00524 Eigenvalues --- 4.070281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.64010 -1.64010 Cosine: 0.970 > 0.500 Length: 0.943 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06314547 RMS(Int)= 0.00243664 Iteration 2 RMS(Cart)= 0.00302846 RMS(Int)= 0.00005826 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00005776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005776 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05023 -0.00838 0.00275 -0.00289 -0.00015 3.05009 R2 2.78405 0.00085 0.00010 0.00223 0.00233 2.78637 R3 3.04592 0.00088 0.00164 0.01948 0.02112 3.06704 R4 3.06504 0.00069 0.00356 0.01617 0.01972 3.08476 R5 2.72943 0.00304 -0.00091 0.01829 0.01738 2.74681 R6 2.88949 -0.00123 0.00008 -0.00491 -0.00484 2.88466 R7 2.07010 -0.00040 0.00022 -0.00263 -0.00241 2.06769 R8 2.06987 0.00015 -0.00006 -0.00083 -0.00089 2.06898 R9 1.83335 0.00094 0.00133 0.01415 0.01548 1.84883 R10 1.83459 0.00095 0.00141 0.01274 0.01415 1.84874 R11 2.68056 -0.00046 0.00014 -0.00882 -0.00868 2.67188 R12 2.87748 -0.00066 -0.00043 -0.00125 -0.00168 2.87580 R13 2.08020 0.00046 -0.00017 0.00205 0.00188 2.08207 R14 1.83446 0.00048 -0.00039 0.00064 0.00025 1.83471 R15 2.68382 -0.00168 0.00019 -0.00721 -0.00702 2.67680 R16 1.82892 0.00049 -0.00060 -0.00089 -0.00149 1.82743 R17 2.08235 0.00110 -0.00073 -0.00116 -0.00189 2.08046 R18 2.08045 -0.00026 -0.00005 0.00219 0.00215 2.08260 A1 1.97584 0.00201 0.00127 0.02345 0.02485 2.00069 A2 1.77871 -0.00246 -0.00472 -0.03819 -0.04281 1.73590 A3 1.85328 -0.00186 0.00219 -0.00936 -0.00714 1.84614 A4 2.05749 0.00029 0.00296 0.02385 0.02696 2.08444 A5 2.00789 -0.00085 -0.00306 -0.01706 -0.02021 1.98768 A6 1.76098 0.00252 0.00123 0.01169 0.01275 1.77373 A7 2.12169 0.00129 -0.00082 0.00814 0.00732 2.12901 A8 1.85519 -0.00064 -0.00011 -0.00660 -0.00671 1.84848 A9 1.90645 0.00039 -0.00029 0.00413 0.00385 1.91030 A10 1.90178 0.00035 0.00125 -0.00743 -0.00617 1.89561 A11 1.95270 -0.00020 0.00035 0.00185 0.00219 1.95489 A12 1.92966 0.00019 -0.00110 0.00654 0.00542 1.93508 A13 1.91648 -0.00008 -0.00006 0.00100 0.00092 1.91740 A14 1.93938 -0.00024 0.00026 0.02053 0.02079 1.96017 A15 1.92255 -0.00091 -0.00355 -0.02027 -0.02383 1.89872 A16 1.92550 -0.00024 -0.00002 0.00399 0.00393 1.92942 A17 1.93669 -0.00052 0.00114 -0.01020 -0.00906 1.92762 A18 1.89566 0.00011 -0.00042 0.00177 0.00134 1.89701 A19 1.88322 0.00078 -0.00192 -0.00229 -0.00421 1.87901 A20 1.93794 -0.00030 0.00052 0.00314 0.00365 1.94159 A21 1.88474 0.00017 0.00074 0.00347 0.00421 1.88895 A22 1.85749 0.00045 -0.00039 -0.00847 -0.00886 1.84863 A23 1.88611 -0.00095 0.00075 -0.00640 -0.00565 1.88046 A24 1.90241 -0.00328 0.00296 0.00246 0.00539 1.90780 A25 1.90464 0.00075 -0.00129 -0.01154 -0.01282 1.89182 A26 1.88495 0.00070 0.00022 0.00402 0.00421 1.88916 A27 1.93525 0.00118 -0.00157 -0.00072 -0.00229 1.93297 A28 1.95108 0.00093 0.00008 0.00341 0.00345 1.95453 A29 1.88438 -0.00024 -0.00044 0.00206 0.00163 1.88601 D1 3.10301 -0.00030 -0.00235 0.00566 0.00332 3.10633 D2 -0.95264 -0.00047 -0.00124 0.02237 0.02093 -0.93171 D3 0.88367 0.00082 -0.00094 0.01857 0.01781 0.90148 D4 -2.80907 -0.00102 -0.05801 -0.05951 -0.11747 -2.92654 D5 -0.63508 -0.00019 -0.05825 -0.04453 -0.10301 -0.73809 D6 1.56625 0.00090 -0.05938 -0.04238 -0.10158 1.46467 D7 1.75141 0.00077 -0.02713 0.14659 0.11951 1.87092 D8 -0.44860 0.00021 -0.02838 0.13527 0.10677 -0.34184 D9 -2.68263 -0.00151 -0.03116 0.10690 0.07581 -2.60682 D10 -3.06733 0.00003 0.02671 -0.10891 -0.08222 3.13364 D11 1.10615 0.00043 0.02652 -0.10955 -0.08303 1.02312 D12 -0.98747 0.00009 0.02601 -0.10876 -0.08274 -1.07021 D13 0.99442 -0.00026 0.00681 -0.04027 -0.03346 0.96096 D14 3.08064 0.00023 0.00513 -0.04709 -0.04197 3.03867 D15 -1.13338 0.00019 0.00644 -0.04779 -0.04135 -1.17473 D16 3.07411 -0.00030 0.00658 -0.03833 -0.03175 3.04236 D17 -1.12286 0.00019 0.00490 -0.04515 -0.04026 -1.16312 D18 0.94631 0.00015 0.00622 -0.04585 -0.03964 0.90666 D19 -1.06709 -0.00041 0.00597 -0.03105 -0.02506 -1.09216 D20 1.01913 0.00008 0.00428 -0.03787 -0.03358 0.98555 D21 3.08830 0.00004 0.00560 -0.03857 -0.03296 3.05534 D22 -1.03137 0.00002 -0.02130 0.08360 0.06229 -0.96908 D23 3.13350 0.00031 -0.02147 0.09514 0.07367 -3.07601 D24 1.07125 -0.00020 -0.02149 0.09053 0.06904 1.14029 D25 2.86637 0.00008 0.00349 -0.00481 -0.00135 2.86502 D26 0.75056 0.00019 0.00437 0.00164 0.00599 0.75654 D27 -1.29372 -0.00032 0.00547 0.00322 0.00868 -1.28504 D28 -1.30548 -0.00003 0.00292 -0.00755 -0.00463 -1.31010 D29 2.86190 0.00008 0.00380 -0.00111 0.00271 2.86461 D30 0.81763 -0.00043 0.00490 0.00047 0.00540 0.82302 D31 0.79061 0.00015 0.00288 -0.00316 -0.00029 0.79033 D32 -1.32520 0.00026 0.00376 0.00329 0.00705 -1.31815 D33 2.91371 -0.00025 0.00486 0.00487 0.00974 2.92345 D34 2.93094 -0.00015 -0.04088 0.08662 0.04575 2.97669 D35 -1.25522 -0.00059 -0.04154 0.07348 0.03194 -1.22328 D36 0.84851 0.00055 -0.04312 0.07791 0.03478 0.88329 Item Value Threshold Converged? Maximum Force 0.008383 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.264379 0.001800 NO RMS Displacement 0.063863 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.614037 0.000000 3 O 1.474486 2.600573 0.000000 4 C 2.683884 1.453551 3.950985 0.000000 5 O 1.623009 2.469893 2.675818 2.958823 0.000000 6 O 1.632386 2.588909 2.605378 3.095257 2.523245 7 C 3.935072 2.378968 4.956164 1.526495 4.312289 8 O 4.261430 2.729332 5.014109 2.417515 5.084765 9 O 6.306444 4.771227 7.343053 3.725506 6.467653 10 C 5.170338 3.739968 6.337545 2.503788 5.327217 11 H 2.934586 2.090289 4.285969 1.094175 2.574045 12 H 2.941355 2.080207 4.263975 1.094855 3.368385 13 H 2.190183 3.357953 2.853270 3.927394 0.978358 14 H 2.156500 3.132955 2.607140 3.819974 3.330508 15 H 4.200797 2.665904 5.079495 2.149897 4.394309 16 H 3.717036 2.266994 4.250281 2.512864 4.729004 17 H 7.078236 5.587660 8.179869 4.430655 7.189300 18 H 5.227119 3.979001 6.518145 2.595281 5.056603 19 H 5.396215 4.067973 6.581490 2.838531 5.723531 6 7 8 9 10 6 O 0.000000 7 C 4.474000 0.000000 8 O 4.687380 1.413897 0.000000 9 O 6.719965 2.397489 2.919910 0.000000 10 C 5.416622 1.521807 2.370751 1.416501 0.000000 11 H 3.430619 2.186128 3.372422 4.008475 2.829622 12 H 2.735599 2.172510 2.715428 4.095614 2.731599 13 H 2.909860 5.289334 6.028218 7.434400 6.292082 14 H 0.978313 5.059948 5.021492 7.320195 6.056999 15 H 5.068833 1.101786 2.083748 2.522904 2.139815 16 H 4.324924 1.922166 0.970887 3.775521 3.203732 17 H 7.346832 3.228661 3.693664 0.967032 1.943320 18 H 5.442005 2.141321 3.300829 2.079322 1.100930 19 H 5.331810 2.140178 2.502597 2.095212 1.102066 11 12 13 14 15 11 H 0.000000 12 H 1.791601 0.000000 13 H 3.509600 4.258111 0.000000 14 H 4.305313 3.409046 3.597454 0.000000 15 H 2.460765 3.068318 5.340072 5.684307 0.000000 16 H 3.498196 2.918651 5.620453 4.562870 2.334521 17 H 4.655752 4.640927 8.147636 7.954158 3.457925 18 H 2.485576 2.832429 5.976086 6.206324 2.557549 19 H 3.345860 2.633194 6.670568 5.882123 3.036419 16 17 18 19 16 H 0.000000 17 H 4.606755 0.000000 18 H 4.014823 2.382778 0.000000 19 H 3.394384 2.282209 1.782945 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.038805 0.056962 -0.099349 2 8 0 -0.475089 0.374980 -0.341782 3 8 0 -2.964022 1.055587 -0.665768 4 6 0 0.575278 -0.480355 0.185419 5 8 0 -2.087065 -1.472322 -0.640756 6 8 0 -2.203504 -0.158558 1.510344 7 6 0 1.891734 0.147505 -0.265049 8 8 0 1.963966 1.498139 0.146865 9 8 0 4.255811 -0.244044 -0.341106 10 6 0 3.071005 -0.587918 0.354926 11 1 0 0.449814 -1.494589 -0.205486 12 1 0 0.501835 -0.491034 1.277755 13 1 0 -3.002827 -1.795913 -0.758452 14 1 0 -2.663559 0.618424 1.886837 15 1 0 1.968161 0.059615 -1.360662 16 1 0 1.170737 1.928511 -0.211170 17 1 0 5.004246 -0.599415 0.157599 18 1 0 2.879539 -1.670018 0.288221 19 1 0 3.125249 -0.315653 1.421453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8155348 0.4751858 0.4558188 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 706.9544441944 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479042414 A.U. after 12 cycles Convg = 0.4865D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008984631 RMS 0.001996516 Step number 47 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.37D+00 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00010 0.00057 0.00214 0.00263 Eigenvalues --- 0.00370 0.00678 0.03871 0.04694 0.05101 Eigenvalues --- 0.05422 0.05497 0.06122 0.06253 0.07131 Eigenvalues --- 0.09386 0.11387 0.11456 0.11967 0.13619 Eigenvalues --- 0.13863 0.14707 0.14751 0.16344 0.16422 Eigenvalues --- 0.16790 0.17521 0.18264 0.19176 0.21785 Eigenvalues --- 0.22215 0.23157 0.27770 0.28574 0.32464 Eigenvalues --- 0.34096 0.34289 0.34471 0.34611 0.35935 Eigenvalues --- 0.40038 0.42727 0.43752 0.50895 0.51222 Eigenvalues --- 0.56480 0.63421 0.77267 0.98238 1.00626 Eigenvalues --- 3.460461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03991937 RMS(Int)= 0.00061410 Iteration 2 RMS(Cart)= 0.00111658 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05009 -0.00898 0.00000 -0.00470 -0.00470 3.04539 R2 2.78637 -0.00153 0.00000 -0.00108 -0.00108 2.78529 R3 3.06704 -0.00580 0.00000 -0.00675 -0.00675 3.06030 R4 3.08476 -0.00461 0.00000 -0.00603 -0.00603 3.07873 R5 2.74681 -0.00175 0.00000 -0.00723 -0.00723 2.73959 R6 2.88466 0.00046 0.00000 0.00161 0.00161 2.88627 R7 2.06769 -0.00024 0.00000 0.00075 0.00075 2.06845 R8 2.06898 0.00032 0.00000 0.00042 0.00042 2.06940 R9 1.84883 -0.00668 0.00000 -0.00619 -0.00619 1.84263 R10 1.84874 -0.00580 0.00000 -0.00592 -0.00592 1.84283 R11 2.67188 0.00281 0.00000 0.00395 0.00395 2.67582 R12 2.87580 0.00063 0.00000 0.00016 0.00016 2.87596 R13 2.08207 0.00000 0.00000 -0.00072 -0.00072 2.08136 R14 1.83471 0.00086 0.00000 -0.00029 -0.00029 1.83442 R15 2.67680 0.00078 0.00000 0.00290 0.00290 2.67970 R16 1.82743 0.00136 0.00000 0.00067 0.00067 1.82809 R17 2.08046 0.00224 0.00000 0.00129 0.00129 2.08175 R18 2.08260 -0.00101 0.00000 -0.00125 -0.00125 2.08136 A1 2.00069 -0.00169 0.00000 -0.01123 -0.01122 1.98947 A2 1.73590 0.00444 0.00000 0.01263 0.01264 1.74854 A3 1.84614 -0.00062 0.00000 0.00814 0.00815 1.85429 A4 2.08444 -0.00303 0.00000 -0.00322 -0.00321 2.08123 A5 1.98768 0.00128 0.00000 0.00223 0.00223 1.98991 A6 1.77373 0.00018 0.00000 -0.00595 -0.00599 1.76774 A7 2.12901 -0.00016 0.00000 -0.00008 -0.00008 2.12893 A8 1.84848 0.00060 0.00000 0.00250 0.00250 1.85098 A9 1.91030 -0.00051 0.00000 -0.00263 -0.00263 1.90767 A10 1.89561 -0.00003 0.00000 0.00318 0.00318 1.89879 A11 1.95489 -0.00021 0.00000 -0.00016 -0.00016 1.95473 A12 1.93508 0.00001 0.00000 -0.00274 -0.00274 1.93234 A13 1.91740 0.00015 0.00000 0.00002 0.00002 1.91742 A14 1.96017 -0.00206 0.00000 -0.00240 -0.00240 1.95778 A15 1.89872 0.00015 0.00000 0.00242 0.00242 1.90115 A16 1.92942 -0.00084 0.00000 -0.00165 -0.00166 1.92776 A17 1.92762 -0.00021 0.00000 0.00521 0.00521 1.93283 A18 1.89701 0.00026 0.00000 -0.00183 -0.00183 1.89518 A19 1.87901 0.00176 0.00000 0.00177 0.00177 1.88078 A20 1.94159 -0.00046 0.00000 -0.00169 -0.00170 1.93990 A21 1.88895 -0.00050 0.00000 -0.00169 -0.00169 1.88726 A22 1.84863 0.00254 0.00000 0.00515 0.00515 1.85377 A23 1.88046 0.00029 0.00000 0.00254 0.00254 1.88300 A24 1.90780 -0.00392 0.00000 -0.00435 -0.00436 1.90344 A25 1.89182 0.00219 0.00000 0.00613 0.00614 1.89796 A26 1.88916 0.00008 0.00000 -0.00162 -0.00163 1.88752 A27 1.93297 0.00116 0.00000 0.00196 0.00196 1.93493 A28 1.95453 0.00112 0.00000 -0.00133 -0.00134 1.95319 A29 1.88601 -0.00055 0.00000 -0.00054 -0.00054 1.88547 D1 3.10633 0.00032 0.00000 -0.01364 -0.01364 3.09269 D2 -0.93171 -0.00123 0.00000 -0.01506 -0.01511 -0.94682 D3 0.90148 0.00031 0.00000 -0.01513 -0.01509 0.88639 D4 -2.92654 0.00007 0.00000 -0.01594 -0.01595 -2.94249 D5 -0.73809 -0.00035 0.00000 -0.02223 -0.02224 -0.76033 D6 1.46467 -0.00053 0.00000 -0.02647 -0.02646 1.43821 D7 1.87092 -0.00235 0.00000 -0.00079 -0.00078 1.87015 D8 -0.34184 -0.00056 0.00000 0.00595 0.00594 -0.33589 D9 -2.60682 0.00232 0.00000 0.01305 0.01305 -2.59377 D10 3.13364 0.00011 0.00000 0.06313 0.06313 -3.08642 D11 1.02312 0.00030 0.00000 0.06329 0.06329 1.08641 D12 -1.07021 0.00043 0.00000 0.06291 0.06292 -1.00729 D13 0.96096 -0.00049 0.00000 0.02296 0.02296 0.98392 D14 3.03867 0.00103 0.00000 0.02743 0.02743 3.06610 D15 -1.17473 0.00045 0.00000 0.02732 0.02732 -1.14741 D16 3.04236 -0.00086 0.00000 0.02125 0.02125 3.06361 D17 -1.16312 0.00066 0.00000 0.02572 0.02572 -1.13740 D18 0.90666 0.00008 0.00000 0.02561 0.02561 0.93227 D19 -1.09216 -0.00080 0.00000 0.01915 0.01915 -1.07300 D20 0.98555 0.00071 0.00000 0.02362 0.02362 1.00918 D21 3.05534 0.00013 0.00000 0.02351 0.02351 3.07885 D22 -0.96908 0.00015 0.00000 -0.04491 -0.04491 -1.01399 D23 -3.07601 -0.00019 0.00000 -0.05141 -0.05141 -3.12742 D24 1.14029 -0.00039 0.00000 -0.04947 -0.04947 1.09082 D25 2.86502 0.00044 0.00000 0.00116 0.00115 2.86617 D26 0.75654 0.00004 0.00000 -0.00234 -0.00235 0.75420 D27 -1.28504 -0.00053 0.00000 -0.00413 -0.00413 -1.28917 D28 -1.31010 0.00039 0.00000 0.00334 0.00334 -1.30676 D29 2.86461 -0.00002 0.00000 -0.00016 -0.00016 2.86445 D30 0.82302 -0.00059 0.00000 -0.00195 -0.00194 0.82108 D31 0.79033 0.00056 0.00000 0.00138 0.00137 0.79170 D32 -1.31815 0.00015 0.00000 -0.00212 -0.00212 -1.32027 D33 2.92345 -0.00042 0.00000 -0.00391 -0.00391 2.91955 D34 2.97669 -0.00102 0.00000 -0.03902 -0.03902 2.93767 D35 -1.22328 -0.00008 0.00000 -0.03300 -0.03300 -1.25628 D36 0.88329 0.00079 0.00000 -0.03324 -0.03324 0.85005 Item Value Threshold Converged? Maximum Force 0.008985 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.130816 0.001800 NO RMS Displacement 0.040124 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611551 0.000000 3 O 1.473912 2.588604 0.000000 4 C 2.678325 1.449727 3.937676 0.000000 5 O 1.619439 2.478420 2.669698 2.977941 0.000000 6 O 1.629194 2.592324 2.604055 3.092590 2.511847 7 C 3.931742 2.378890 4.941012 1.527347 4.356728 8 O 4.247247 2.743206 4.993219 2.418521 5.113387 9 O 6.303292 4.766898 7.324270 3.728439 6.520207 10 C 5.168842 3.742784 6.326177 2.509085 5.364608 11 H 2.953458 2.085383 4.292623 1.094575 2.623425 12 H 2.912679 2.079367 4.237335 1.095079 3.343681 13 H 2.182942 3.361974 2.849034 3.940433 0.975080 14 H 2.153128 3.135091 2.607140 3.812531 3.315528 15 H 4.204843 2.651584 5.062738 2.149005 4.467594 16 H 3.731687 2.308010 4.250567 2.537433 4.783549 17 H 7.077707 5.586936 8.163022 4.438843 7.246140 18 H 5.237680 3.982360 6.517228 2.607239 5.102385 19 H 5.389359 4.080626 6.571637 2.844813 5.738932 6 7 8 9 10 6 O 0.000000 7 C 4.451567 0.000000 8 O 4.629856 1.415984 0.000000 9 O 6.700871 2.395084 2.917677 0.000000 10 C 5.404425 1.521894 2.374009 1.418036 0.000000 11 H 3.467183 2.187075 3.374943 4.006610 2.823972 12 H 2.705631 2.171455 2.705038 4.107064 2.746415 13 H 2.881878 5.330089 6.047251 7.488311 6.326149 14 H 0.975183 5.024362 4.946960 7.284110 6.034453 15 H 5.057864 1.101408 2.084090 2.517693 2.138354 16 H 4.301639 1.927412 0.970734 3.758617 3.209234 17 H 7.330160 3.225521 3.677567 0.967385 1.946630 18 H 5.458739 2.146452 3.307406 2.082560 1.101616 19 H 5.308014 2.138552 2.503201 2.095110 1.101406 11 12 13 14 15 11 H 0.000000 12 H 1.792122 0.000000 13 H 3.559178 4.220688 0.000000 14 H 4.334526 3.383309 3.564431 0.000000 15 H 2.468526 3.067089 5.417901 5.654523 0.000000 16 H 3.523614 2.937675 5.666217 4.520416 2.320445 17 H 4.663857 4.656873 8.205494 7.918824 3.457549 18 H 2.483804 2.859162 6.022534 6.214802 2.562212 19 H 3.337605 2.649152 6.675841 5.852683 3.033513 16 17 18 19 16 H 0.000000 17 H 4.581308 0.000000 18 H 4.028534 2.400502 0.000000 19 H 3.407654 2.273892 1.782615 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.034438 0.057002 -0.100335 2 8 0 -0.474373 0.342420 -0.386394 3 8 0 -2.944253 1.055312 -0.690276 4 6 0 0.572878 -0.496269 0.162764 5 8 0 -2.135693 -1.486588 -0.579561 6 8 0 -2.180253 -0.100377 1.514671 7 6 0 1.892940 0.141963 -0.264885 8 8 0 1.955287 1.488206 0.169575 9 8 0 4.257783 -0.230102 -0.339119 10 6 0 3.073059 -0.598621 0.347501 11 1 0 0.463827 -1.513184 -0.227218 12 1 0 0.482284 -0.504629 1.254057 13 1 0 -3.059545 -1.791061 -0.647191 14 1 0 -2.621199 0.692961 1.871270 15 1 0 1.976948 0.073854 -1.360970 16 1 0 1.187803 1.935249 -0.222145 17 1 0 5.011288 -0.557608 0.171570 18 1 0 2.892552 -1.682191 0.264733 19 1 0 3.121375 -0.341830 1.417463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8201193 0.4755622 0.4560607 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.2859085965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479446063 A.U. after 12 cycles Convg = 0.3635D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007884167 RMS 0.001371803 Step number 48 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00010 0.00071 0.00241 0.00263 Eigenvalues --- 0.00375 0.00704 0.03913 0.04675 0.05093 Eigenvalues --- 0.05435 0.05506 0.06120 0.06240 0.07161 Eigenvalues --- 0.08907 0.11358 0.11493 0.11815 0.13627 Eigenvalues --- 0.13853 0.14671 0.14765 0.16365 0.16451 Eigenvalues --- 0.16804 0.17132 0.18545 0.19154 0.21705 Eigenvalues --- 0.22148 0.23248 0.27793 0.28651 0.32358 Eigenvalues --- 0.34053 0.34290 0.34459 0.34604 0.35897 Eigenvalues --- 0.39153 0.42750 0.43743 0.50889 0.51222 Eigenvalues --- 0.56514 0.62743 0.77293 0.98217 1.00693 Eigenvalues --- 3.127011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.832 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.98536 -0.98536 Cosine: 0.979 > 0.970 Length: 0.961 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02398904 RMS(Int)= 0.00100336 Iteration 2 RMS(Cart)= 0.00103874 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00002404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04539 -0.00788 -0.00463 0.00619 0.00156 3.04695 R2 2.78529 -0.00043 -0.00107 -0.00034 -0.00141 2.78388 R3 3.06030 -0.00365 -0.00665 -0.01111 -0.01776 3.04254 R4 3.07873 -0.00263 -0.00594 -0.00740 -0.01334 3.06539 R5 2.73959 0.00021 -0.00712 -0.00317 -0.01029 2.72930 R6 2.88627 -0.00020 0.00159 0.00288 0.00446 2.89073 R7 2.06845 -0.00022 0.00074 0.00081 0.00155 2.07000 R8 2.06940 0.00021 0.00042 0.00029 0.00070 2.07010 R9 1.84263 -0.00374 -0.00610 -0.00517 -0.01128 1.83136 R10 1.84283 -0.00295 -0.00583 -0.00339 -0.00922 1.83361 R11 2.67582 0.00126 0.00389 0.00111 0.00500 2.68082 R12 2.87596 0.00024 0.00016 0.00219 0.00235 2.87831 R13 2.08136 0.00016 -0.00071 -0.00062 -0.00132 2.08004 R14 1.83442 0.00069 -0.00028 0.00065 0.00037 1.83479 R15 2.67970 -0.00018 0.00286 0.00204 0.00490 2.68459 R16 1.82809 0.00095 0.00066 0.00081 0.00146 1.82956 R17 2.08175 0.00156 0.00128 -0.00018 0.00110 2.08285 R18 2.08136 -0.00062 -0.00123 0.00050 -0.00073 2.08062 A1 1.98947 0.00018 -0.01106 -0.00111 -0.01212 1.97736 A2 1.74854 0.00172 0.01245 0.00866 0.02111 1.76965 A3 1.85429 -0.00173 0.00803 -0.00371 0.00427 1.85856 A4 2.08123 -0.00232 -0.00316 -0.01635 -0.01947 2.06176 A5 1.98991 0.00064 0.00220 0.00635 0.00854 1.99845 A6 1.76774 0.00167 -0.00590 0.00756 0.00155 1.76929 A7 2.12893 0.00014 -0.00008 -0.00640 -0.00648 2.12244 A8 1.85098 0.00009 0.00247 0.00185 0.00432 1.85530 A9 1.90767 -0.00015 -0.00259 0.00034 -0.00225 1.90542 A10 1.89879 0.00012 0.00314 -0.00230 0.00084 1.89963 A11 1.95473 -0.00020 -0.00016 -0.00185 -0.00201 1.95272 A12 1.93234 0.00010 -0.00270 0.00162 -0.00109 1.93125 A13 1.91742 0.00005 0.00002 0.00033 0.00034 1.91776 A14 1.95778 -0.00166 -0.00236 -0.00941 -0.01177 1.94601 A15 1.90115 0.00024 0.00239 0.01821 0.02060 1.92174 A16 1.92776 -0.00060 -0.00164 -0.00050 -0.00215 1.92561 A17 1.93283 -0.00032 0.00514 -0.00334 0.00179 1.93463 A18 1.89518 0.00023 -0.00180 0.00338 0.00157 1.89675 A19 1.88078 0.00128 0.00175 0.00237 0.00412 1.88490 A20 1.93990 -0.00036 -0.00167 0.00028 -0.00139 1.93851 A21 1.88726 -0.00023 -0.00167 -0.00232 -0.00398 1.88328 A22 1.85377 0.00144 0.00507 -0.00064 0.00443 1.85820 A23 1.88300 -0.00016 0.00250 0.00138 0.00388 1.88688 A24 1.90344 -0.00320 -0.00430 0.00323 -0.00108 1.90236 A25 1.89796 0.00148 0.00605 0.00153 0.00758 1.90554 A26 1.88752 0.00028 -0.00161 -0.00259 -0.00421 1.88332 A27 1.93493 0.00097 0.00193 0.00008 0.00201 1.93694 A28 1.95319 0.00091 -0.00132 -0.00151 -0.00286 1.95033 A29 1.88547 -0.00039 -0.00053 -0.00077 -0.00129 1.88418 D1 3.09269 0.00029 -0.01344 0.01544 0.00200 3.09469 D2 -0.94682 -0.00126 -0.01488 0.00067 -0.01432 -0.96113 D3 0.88639 0.00068 -0.01487 0.01084 -0.00393 0.88246 D4 -2.94249 -0.00061 -0.01572 -0.05490 -0.07057 -3.01306 D5 -0.76033 -0.00040 -0.02191 -0.05934 -0.08130 -0.84163 D6 1.43821 0.00031 -0.02607 -0.05532 -0.08139 1.35682 D7 1.87015 -0.00121 -0.00077 -0.10195 -0.10271 1.76743 D8 -0.33589 -0.00055 0.00586 -0.10205 -0.09622 -0.43211 D9 -2.59377 0.00075 0.01286 -0.09100 -0.07813 -2.67190 D10 -3.08642 0.00005 0.06220 -0.08496 -0.02276 -3.10918 D11 1.08641 0.00032 0.06236 -0.08401 -0.02164 1.06477 D12 -1.00729 0.00027 0.06199 -0.08323 -0.02123 -1.02852 D13 0.98392 -0.00036 0.02262 -0.02977 -0.00715 0.97678 D14 3.06610 0.00065 0.02703 -0.02928 -0.00225 3.06385 D15 -1.14741 0.00032 0.02692 -0.03200 -0.00508 -1.15250 D16 3.06361 -0.00059 0.02094 -0.02924 -0.00830 3.05531 D17 -1.13740 0.00041 0.02534 -0.02874 -0.00340 -1.14080 D18 0.93227 0.00008 0.02523 -0.03147 -0.00624 0.92603 D19 -1.07300 -0.00060 0.01887 -0.02895 -0.01008 -1.08308 D20 1.00918 0.00040 0.02328 -0.02846 -0.00518 1.00400 D21 3.07885 0.00008 0.02317 -0.03118 -0.00802 3.07083 D22 -1.01399 0.00017 -0.04425 0.06251 0.01826 -0.99574 D23 -3.12742 0.00012 -0.05065 0.06541 0.01476 -3.11266 D24 1.09082 -0.00018 -0.04874 0.06662 0.01788 1.10870 D25 2.86617 0.00028 0.00113 0.00119 0.00231 2.86848 D26 0.75420 0.00012 -0.00231 -0.00179 -0.00411 0.75008 D27 -1.28917 -0.00037 -0.00407 -0.00029 -0.00436 -1.29353 D28 -1.30676 0.00016 0.00329 0.00007 0.00337 -1.30340 D29 2.86445 0.00000 -0.00015 -0.00290 -0.00306 2.86139 D30 0.82108 -0.00049 -0.00191 -0.00141 -0.00330 0.81778 D31 0.79170 0.00033 0.00135 0.00045 0.00180 0.79350 D32 -1.32027 0.00017 -0.00209 -0.00253 -0.00463 -1.32490 D33 2.91955 -0.00033 -0.00385 -0.00103 -0.00488 2.91467 D34 2.93767 -0.00059 -0.03845 0.08291 0.04447 2.98214 D35 -1.25628 -0.00020 -0.03252 0.08690 0.05439 -1.20189 D36 0.85005 0.00060 -0.03275 0.08495 0.05218 0.90223 Item Value Threshold Converged? Maximum Force 0.007884 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.119862 0.001800 NO RMS Displacement 0.024200 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.612375 0.000000 3 O 1.473168 2.578490 0.000000 4 C 2.669574 1.444283 3.922048 0.000000 5 O 1.610042 2.493520 2.645565 3.000462 0.000000 6 O 1.622134 2.591459 2.604558 3.083616 2.500716 7 C 3.932262 2.380374 4.933591 1.529709 4.373701 8 O 4.256577 2.742610 4.990062 2.420818 5.133265 9 O 6.304229 4.770817 7.318920 3.734543 6.537649 10 C 5.167082 3.744104 6.318414 2.513605 5.386229 11 H 2.931955 2.079663 4.269397 1.095396 2.636268 12 H 2.911516 2.075535 4.228194 1.095451 3.380511 13 H 2.162182 3.369511 2.830939 3.945069 0.969113 14 H 2.157549 3.097597 2.645137 3.750566 3.324756 15 H 4.205217 2.658473 5.057406 2.151717 4.474541 16 H 3.738333 2.304149 4.244478 2.534496 4.794754 17 H 7.081663 5.594906 8.163116 4.447282 7.261126 18 H 5.235338 3.989672 6.511720 2.617762 5.128736 19 H 5.389648 4.078026 6.563754 2.847853 5.768804 6 7 8 9 10 6 O 0.000000 7 C 4.459320 0.000000 8 O 4.659225 1.418628 0.000000 9 O 6.709299 2.397263 2.922714 0.000000 10 C 5.407777 1.523138 2.380687 1.420626 0.000000 11 H 3.436294 2.188367 3.377279 4.013441 2.829031 12 H 2.706854 2.173030 2.710214 4.110913 2.748128 13 H 2.820390 5.339022 6.055295 7.499687 6.334009 14 H 0.970304 4.973301 4.907520 7.228926 5.971910 15 H 5.061245 1.100707 2.084877 2.515688 2.135956 16 H 4.325647 1.932899 0.970929 3.769197 3.216644 17 H 7.345870 3.233356 3.703596 0.968160 1.952074 18 H 5.450981 2.153566 3.317012 2.086668 1.102198 19 H 5.318750 2.136211 2.504908 2.095089 1.101018 11 12 13 14 15 11 H 0.000000 12 H 1.793313 0.000000 13 H 3.561010 4.223752 0.000000 14 H 4.270172 3.311782 3.546390 0.000000 15 H 2.468313 3.068663 5.430901 5.613946 0.000000 16 H 3.521622 2.934899 5.669556 4.483971 2.331385 17 H 4.664269 4.668310 8.210182 7.870946 3.452343 18 H 2.496811 2.862300 6.035364 6.148960 2.567959 19 H 3.344021 2.650827 6.682521 5.785098 3.028744 16 17 18 19 16 H 0.000000 17 H 4.608977 0.000000 18 H 4.039454 2.387705 0.000000 19 H 3.406808 2.293618 1.781938 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.032729 0.055898 -0.095897 2 8 0 -0.473123 0.361288 -0.368149 3 8 0 -2.933942 1.068787 -0.672174 4 6 0 0.568339 -0.485065 0.165700 5 8 0 -2.157097 -1.459707 -0.624772 6 8 0 -2.188756 -0.150303 1.505495 7 6 0 1.895040 0.145637 -0.261016 8 8 0 1.964664 1.492421 0.179246 9 8 0 4.259628 -0.239735 -0.345194 10 6 0 3.072661 -0.608352 0.342854 11 1 0 0.449963 -1.497542 -0.235260 12 1 0 0.483349 -0.504566 1.257675 13 1 0 -3.079061 -1.758170 -0.633831 14 1 0 -2.549598 0.653590 1.911746 15 1 0 1.978938 0.082694 -1.356715 16 1 0 1.191716 1.944849 -0.195673 17 1 0 5.013786 -0.609399 0.136395 18 1 0 2.889285 -1.692076 0.260652 19 1 0 3.125311 -0.353194 1.412603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8237642 0.4749195 0.4555280 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.6639164657 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479499924 A.U. after 11 cycles Convg = 0.6970D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007690725 RMS 0.001263967 Step number 49 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.07D-01 RLast= 2.40D-01 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00053 0.00143 0.00246 0.00260 Eigenvalues --- 0.00336 0.00702 0.01872 0.04663 0.05086 Eigenvalues --- 0.05447 0.05516 0.06114 0.06218 0.07190 Eigenvalues --- 0.10369 0.11070 0.11524 0.11800 0.13573 Eigenvalues --- 0.13827 0.14435 0.14938 0.16314 0.16382 Eigenvalues --- 0.16665 0.17311 0.18527 0.19262 0.21807 Eigenvalues --- 0.22129 0.23640 0.27841 0.28647 0.32473 Eigenvalues --- 0.34137 0.34290 0.34476 0.34611 0.35990 Eigenvalues --- 0.40839 0.42589 0.44159 0.50835 0.51166 Eigenvalues --- 0.54350 0.64307 0.76537 0.91849 1.00308 Eigenvalues --- 1.033341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14977 2.78768 -1.59481 -1.04163 -0.31133 DIIS coeff's: -0.91594 0.92626 Cosine: 0.792 > 0.560 Length: 0.771 GDIIS step was calculated using 7 of the last 14 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02559658 RMS(Int)= 0.00037452 Iteration 2 RMS(Cart)= 0.00046857 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04695 -0.00769 -0.00402 -0.00238 -0.00640 3.04055 R2 2.78388 0.00080 -0.00005 0.00041 0.00036 2.78425 R3 3.04254 0.00180 0.00200 0.00035 0.00235 3.04489 R4 3.06539 0.00102 0.00262 0.00067 0.00328 3.06867 R5 2.72930 0.00337 0.00086 0.00094 0.00180 2.73110 R6 2.89073 -0.00148 -0.00054 -0.00051 -0.00104 2.88969 R7 2.07000 -0.00054 -0.00034 -0.00003 -0.00037 2.06963 R8 2.07010 0.00010 0.00002 -0.00001 0.00001 2.07012 R9 1.83136 0.00209 0.00077 0.00011 0.00088 1.83223 R10 1.83361 0.00142 0.00058 0.00048 0.00106 1.83467 R11 2.68082 -0.00095 -0.00015 -0.00061 -0.00075 2.68007 R12 2.87831 -0.00092 -0.00046 -0.00003 -0.00049 2.87782 R13 2.08004 0.00054 0.00017 0.00014 0.00031 2.08034 R14 1.83479 0.00043 -0.00010 0.00012 0.00002 1.83481 R15 2.68459 -0.00218 -0.00026 -0.00067 -0.00092 2.68367 R16 1.82956 0.00025 -0.00009 0.00028 0.00019 1.82975 R17 2.08285 0.00092 0.00033 0.00033 0.00066 2.08351 R18 2.08062 -0.00019 -0.00027 0.00004 -0.00024 2.08039 A1 1.97736 0.00150 -0.00081 0.00034 -0.00044 1.97691 A2 1.76965 -0.00208 -0.00605 0.00134 -0.00470 1.76495 A3 1.85856 -0.00150 0.00537 -0.00120 0.00419 1.86274 A4 2.06176 0.00109 0.00912 -0.00114 0.00800 2.06976 A5 1.99845 -0.00017 -0.00572 0.00013 -0.00560 1.99285 A6 1.76929 0.00067 -0.00192 0.00059 -0.00136 1.76793 A7 2.12244 0.00157 0.00294 0.00045 0.00339 2.12583 A8 1.85530 -0.00073 -0.00044 -0.00026 -0.00071 1.85459 A9 1.90542 0.00062 -0.00065 -0.00068 -0.00134 1.90409 A10 1.89963 0.00042 0.00005 0.00098 0.00104 1.90067 A11 1.95272 -0.00030 0.00069 -0.00005 0.00064 1.95336 A12 1.93125 0.00015 0.00012 0.00003 0.00014 1.93138 A13 1.91776 -0.00013 0.00020 0.00000 0.00020 1.91796 A14 1.94601 0.00012 0.00696 -0.00314 0.00383 1.94983 A15 1.92174 -0.00120 -0.00669 -0.00288 -0.00956 1.91218 A16 1.92561 -0.00008 0.00017 -0.00038 -0.00023 1.92538 A17 1.93463 -0.00053 0.00055 -0.00012 0.00043 1.93506 A18 1.89675 0.00003 -0.00077 -0.00001 -0.00078 1.89596 A19 1.88490 0.00058 -0.00014 0.00050 0.00036 1.88527 A20 1.93851 -0.00031 0.00001 -0.00023 -0.00022 1.93829 A21 1.88328 0.00032 0.00020 0.00026 0.00047 1.88375 A22 1.85820 0.00013 0.00061 -0.00056 0.00005 1.85825 A23 1.88688 -0.00126 0.00007 -0.00057 -0.00050 1.88639 A24 1.90236 -0.00335 -0.00127 -0.00186 -0.00313 1.89923 A25 1.90554 0.00061 0.00019 0.00019 0.00037 1.90591 A26 1.88332 0.00088 0.00019 0.00044 0.00062 1.88393 A27 1.93694 0.00116 0.00048 0.00065 0.00113 1.93807 A28 1.95033 0.00094 0.00027 0.00028 0.00054 1.95086 A29 1.88418 -0.00021 0.00017 0.00033 0.00050 1.88468 D1 3.09469 -0.00037 -0.01093 -0.00262 -0.01355 3.08114 D2 -0.96113 0.00041 -0.00427 -0.00290 -0.00721 -0.96834 D3 0.88246 -0.00005 -0.00712 -0.00212 -0.00919 0.87327 D4 -3.01306 -0.00097 -0.06130 0.00790 -0.05342 -3.06648 D5 -0.84163 0.00000 -0.06148 0.00869 -0.05282 -0.89444 D6 1.35682 0.00102 -0.06478 0.00861 -0.05613 1.30070 D7 1.76743 0.00099 0.02232 -0.00684 0.01549 1.78293 D8 -0.43211 0.00032 0.02318 -0.00644 0.01673 -0.41537 D9 -2.67190 -0.00145 0.01665 -0.00552 0.01112 -2.66077 D10 -3.10918 0.00012 0.01666 0.02306 0.03971 -3.06946 D11 1.06477 0.00056 0.01645 0.02365 0.04010 1.10486 D12 -1.02852 0.00010 0.01656 0.02346 0.04003 -0.98849 D13 0.97678 -0.00021 0.00290 0.00126 0.00416 0.98094 D14 3.06385 0.00011 0.00319 0.00156 0.00474 3.06860 D15 -1.15250 0.00020 0.00329 0.00179 0.00508 -1.14741 D16 3.05531 -0.00008 0.00222 0.00024 0.00245 3.05776 D17 -1.14080 0.00024 0.00250 0.00054 0.00304 -1.13777 D18 0.92603 0.00034 0.00261 0.00077 0.00338 0.92941 D19 -1.08308 -0.00036 0.00303 0.00023 0.00326 -1.07982 D20 1.00400 -0.00003 0.00332 0.00052 0.00385 1.00784 D21 3.07083 0.00006 0.00343 0.00076 0.00419 3.07502 D22 -0.99574 -0.00014 -0.00906 0.00302 -0.00604 -1.00178 D23 -3.11266 0.00019 -0.00975 0.00308 -0.00666 -3.11932 D24 1.10870 -0.00037 -0.00992 0.00259 -0.00733 1.10137 D25 2.86848 -0.00002 -0.00035 -0.00022 -0.00058 2.86790 D26 0.75008 0.00024 -0.00028 0.00002 -0.00026 0.74982 D27 -1.29353 -0.00033 -0.00069 -0.00071 -0.00141 -1.29494 D28 -1.30340 -0.00008 0.00008 -0.00044 -0.00037 -1.30376 D29 2.86139 0.00019 0.00015 -0.00020 -0.00005 2.86135 D30 0.81778 -0.00038 -0.00026 -0.00094 -0.00119 0.81658 D31 0.79350 0.00006 0.00013 -0.00029 -0.00016 0.79333 D32 -1.32490 0.00032 0.00020 -0.00005 0.00016 -1.32474 D33 2.91467 -0.00025 -0.00021 -0.00079 -0.00099 2.91368 D34 2.98214 -0.00008 -0.02514 0.01264 -0.01250 2.96964 D35 -1.20189 -0.00075 -0.02542 0.01207 -0.01335 -1.21524 D36 0.90223 0.00042 -0.02469 0.01313 -0.01156 0.89067 Item Value Threshold Converged? Maximum Force 0.007691 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.079891 0.001800 NO RMS Displacement 0.025589 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608990 0.000000 3 O 1.473360 2.575391 0.000000 4 C 2.669902 1.445238 3.921437 0.000000 5 O 1.611285 2.487066 2.653115 2.999619 0.000000 6 O 1.623872 2.594191 2.601515 3.086645 2.501625 7 C 3.928706 2.380047 4.927099 1.529156 4.384541 8 O 4.238374 2.743649 4.969058 2.419843 5.130142 9 O 6.299914 4.766805 7.309526 3.731780 6.554109 10 C 5.164739 3.744345 6.312999 2.513311 5.396049 11 H 2.949493 2.079384 4.283074 1.095200 2.654614 12 H 2.897757 2.077115 4.217224 1.095458 3.355299 13 H 2.166212 3.367584 2.860462 3.935575 0.969577 14 H 2.152944 3.102045 2.628367 3.758172 3.320350 15 H 4.209827 2.654710 5.057183 2.150773 4.502643 16 H 3.720972 2.307618 4.223073 2.536261 4.793240 17 H 7.077880 5.591988 8.153621 4.446051 7.278596 18 H 5.241332 3.989813 6.514586 2.618087 5.144467 19 H 5.380725 4.081123 6.553031 2.848838 5.765335 6 7 8 9 10 6 O 0.000000 7 C 4.446361 0.000000 8 O 4.620582 1.418230 0.000000 9 O 6.693962 2.393982 2.919552 0.000000 10 C 5.397259 1.522878 2.380472 1.420138 0.000000 11 H 3.465820 2.188182 3.376573 4.010801 2.827865 12 H 2.692951 2.172648 2.707918 4.110696 2.749797 13 H 2.795909 5.346619 6.047679 7.512347 6.333515 14 H 0.970865 4.959437 4.866288 7.210750 5.963158 15 H 5.058432 1.100871 2.084503 2.512084 2.136199 16 H 4.289546 1.932589 0.970939 3.763528 3.216468 17 H 7.330359 3.229857 3.695774 0.968263 1.951384 18 H 5.457244 2.153874 3.317191 2.087304 1.102547 19 H 5.297600 2.136355 2.504924 2.094936 1.100893 11 12 13 14 15 11 H 0.000000 12 H 1.793284 0.000000 13 H 3.571063 4.177322 0.000000 14 H 4.300150 3.313081 3.519750 0.000000 15 H 2.468790 3.068154 5.466285 5.604952 0.000000 16 H 3.523302 2.936016 5.668995 4.442554 2.328296 17 H 4.665375 4.668783 8.220184 7.852955 3.450497 18 H 2.495736 2.865493 6.039506 6.157975 2.568632 19 H 3.343464 2.653844 6.660593 5.769984 3.029083 16 17 18 19 16 H 0.000000 17 H 4.599885 0.000000 18 H 4.040075 2.393005 0.000000 19 H 3.408471 2.289490 1.782446 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.029911 0.057016 -0.097928 2 8 0 -0.473883 0.339195 -0.394573 3 8 0 -2.926227 1.074003 -0.675115 4 6 0 0.569406 -0.501237 0.147584 5 8 0 -2.170304 -1.467998 -0.598789 6 8 0 -2.174339 -0.121614 1.509614 7 6 0 1.894362 0.141587 -0.264228 8 8 0 1.950418 1.485472 0.185445 9 8 0 4.259230 -0.223564 -0.336441 10 6 0 3.072842 -0.607850 0.342969 11 1 0 0.462037 -1.512666 -0.258550 12 1 0 0.474300 -0.525670 1.238633 13 1 0 -3.087237 -1.779122 -0.548636 14 1 0 -2.535794 0.692442 1.895933 15 1 0 1.986202 0.086981 -1.359902 16 1 0 1.180189 1.936123 -0.197156 17 1 0 5.014751 -0.580334 0.152882 18 1 0 2.898325 -1.692701 0.252126 19 1 0 3.117074 -0.359239 1.414510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8261429 0.4759548 0.4563768 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 707.9517943965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479631959 A.U. after 11 cycles Convg = 0.3386D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005893990 RMS 0.000988044 Step number 50 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.16D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00001 0.00043 0.00101 0.00240 0.00261 Eigenvalues --- 0.00345 0.00699 0.02739 0.04666 0.05088 Eigenvalues --- 0.05497 0.05515 0.06114 0.06223 0.07196 Eigenvalues --- 0.10418 0.11328 0.11477 0.13140 0.13546 Eigenvalues --- 0.13878 0.14391 0.15227 0.16374 0.16435 Eigenvalues --- 0.16661 0.17668 0.19036 0.19817 0.22123 Eigenvalues --- 0.22283 0.23554 0.27802 0.28701 0.32561 Eigenvalues --- 0.34155 0.34290 0.34495 0.34616 0.35992 Eigenvalues --- 0.40687 0.42512 0.44186 0.50851 0.51196 Eigenvalues --- 0.55013 0.64155 0.75562 0.83945 0.99601 Eigenvalues --- 1.014161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.84353 -1.84353 Cosine: 0.954 > 0.500 Length: 1.065 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.04234246 RMS(Int)= 0.00059671 Iteration 2 RMS(Cart)= 0.00101813 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04055 -0.00589 -0.00823 -0.00152 -0.00976 3.03079 R2 2.78425 0.00055 0.00047 0.00034 0.00081 2.78506 R3 3.04489 0.00106 0.00302 0.00065 0.00367 3.04856 R4 3.06867 0.00054 0.00423 0.00029 0.00452 3.07319 R5 2.73110 0.00283 0.00232 0.00121 0.00353 2.73463 R6 2.88969 -0.00115 -0.00134 -0.00042 -0.00176 2.88793 R7 2.06963 -0.00044 -0.00048 -0.00006 -0.00053 2.06910 R8 2.07012 0.00004 0.00002 -0.00022 -0.00020 2.06991 R9 1.83223 0.00165 0.00113 0.00068 0.00180 1.83404 R10 1.83467 0.00106 0.00137 0.00061 0.00198 1.83665 R11 2.68007 -0.00068 -0.00097 -0.00007 -0.00104 2.67902 R12 2.87782 -0.00067 -0.00063 0.00013 -0.00050 2.87733 R13 2.08034 0.00044 0.00040 0.00018 0.00058 2.08092 R14 1.83481 0.00038 0.00003 0.00011 0.00013 1.83494 R15 2.68367 -0.00173 -0.00119 -0.00021 -0.00140 2.68227 R16 1.82975 0.00017 0.00025 -0.00020 0.00005 1.82980 R17 2.08351 0.00071 0.00085 -0.00002 0.00083 2.08435 R18 2.08039 -0.00014 -0.00030 -0.00024 -0.00054 2.07984 A1 1.97691 0.00147 -0.00057 0.00315 0.00259 1.97950 A2 1.76495 -0.00144 -0.00604 0.00186 -0.00418 1.76077 A3 1.86274 -0.00179 0.00539 -0.00505 0.00033 1.86308 A4 2.06976 0.00034 0.01029 -0.00485 0.00545 2.07520 A5 1.99285 0.00025 -0.00721 0.00208 -0.00513 1.98772 A6 1.76793 0.00072 -0.00175 0.00239 0.00064 1.76857 A7 2.12583 0.00121 0.00436 0.00068 0.00504 2.13087 A8 1.85459 -0.00052 -0.00091 0.00041 -0.00050 1.85409 A9 1.90409 0.00049 -0.00172 -0.00054 -0.00226 1.90183 A10 1.90067 0.00029 0.00133 -0.00015 0.00118 1.90185 A11 1.95336 -0.00027 0.00082 -0.00022 0.00060 1.95396 A12 1.93138 0.00014 0.00018 0.00052 0.00070 1.93208 A13 1.91796 -0.00011 0.00026 -0.00004 0.00022 1.91817 A14 1.94983 -0.00007 0.00492 -0.00422 0.00070 1.95053 A15 1.91218 -0.00035 -0.01231 0.00192 -0.01039 1.90179 A16 1.92538 -0.00005 -0.00030 0.00034 0.00004 1.92542 A17 1.93506 -0.00047 0.00056 0.00030 0.00085 1.93591 A18 1.89596 0.00005 -0.00101 0.00006 -0.00095 1.89501 A19 1.88527 0.00050 0.00047 0.00012 0.00058 1.88585 A20 1.93829 -0.00028 -0.00028 -0.00060 -0.00088 1.93740 A21 1.88375 0.00024 0.00060 -0.00022 0.00038 1.88413 A22 1.85825 0.00013 0.00006 -0.00003 0.00003 1.85828 A23 1.88639 -0.00100 -0.00064 0.00033 -0.00031 1.88608 A24 1.89923 -0.00263 -0.00403 0.00000 -0.00403 1.89520 A25 1.90591 0.00051 0.00048 0.00015 0.00063 1.90654 A26 1.88393 0.00070 0.00080 0.00044 0.00123 1.88517 A27 1.93807 0.00088 0.00145 -0.00096 0.00049 1.93855 A28 1.95086 0.00074 0.00069 0.00033 0.00102 1.95189 A29 1.88468 -0.00017 0.00065 0.00008 0.00073 1.88541 D1 3.08114 -0.00007 -0.01744 -0.00029 -0.01773 3.06340 D2 -0.96834 0.00021 -0.00928 -0.00314 -0.01241 -0.98076 D3 0.87327 -0.00005 -0.01182 -0.00133 -0.01316 0.86012 D4 -3.06648 -0.00101 -0.06874 0.02976 -0.03898 -3.10546 D5 -0.89444 -0.00004 -0.06797 0.03234 -0.03563 -0.93007 D6 1.30070 0.00108 -0.07223 0.03391 -0.03833 1.26237 D7 1.78293 0.00079 0.01994 0.01130 0.03124 1.81417 D8 -0.41537 0.00009 0.02153 0.00966 0.03119 -0.38418 D9 -2.66077 -0.00102 0.01432 0.01272 0.02704 -2.63373 D10 -3.06946 0.00008 0.05111 0.01804 0.06915 -3.00031 D11 1.10486 0.00043 0.05160 0.01835 0.06995 1.17481 D12 -0.98849 0.00010 0.05151 0.01881 0.07032 -0.91816 D13 0.98094 -0.00019 0.00535 0.00358 0.00894 0.98987 D14 3.06860 0.00010 0.00610 0.00414 0.01024 3.07883 D15 -1.14741 0.00015 0.00654 0.00408 0.01062 -1.13679 D16 3.05776 -0.00006 0.00316 0.00307 0.00623 3.06399 D17 -1.13777 0.00023 0.00391 0.00362 0.00753 -1.13024 D18 0.92941 0.00028 0.00435 0.00356 0.00791 0.93732 D19 -1.07982 -0.00030 0.00420 0.00324 0.00744 -1.07237 D20 1.00784 -0.00001 0.00495 0.00380 0.00874 1.01659 D21 3.07502 0.00004 0.00539 0.00374 0.00912 3.08414 D22 -1.00178 -0.00014 -0.00778 -0.00483 -0.01261 -1.01439 D23 -3.11932 0.00015 -0.00858 -0.00547 -0.01405 -3.13337 D24 1.10137 -0.00029 -0.00943 -0.00493 -0.01436 1.08701 D25 2.86790 -0.00004 -0.00075 -0.00309 -0.00384 2.86406 D26 0.74982 0.00019 -0.00034 -0.00201 -0.00234 0.74748 D27 -1.29494 -0.00027 -0.00181 -0.00243 -0.00424 -1.29918 D28 -1.30376 -0.00007 -0.00047 -0.00242 -0.00290 -1.30666 D29 2.86135 0.00017 -0.00006 -0.00134 -0.00140 2.85995 D30 0.81658 -0.00029 -0.00154 -0.00176 -0.00329 0.81329 D31 0.79333 0.00002 -0.00021 -0.00320 -0.00341 0.78993 D32 -1.32474 0.00026 0.00020 -0.00211 -0.00191 -1.32665 D33 2.91368 -0.00021 -0.00127 -0.00253 -0.00381 2.90988 D34 2.96964 -0.00006 -0.01608 -0.03297 -0.04905 2.92058 D35 -1.21524 -0.00059 -0.01718 -0.03338 -0.05057 -1.26581 D36 0.89067 0.00031 -0.01488 -0.03372 -0.04860 0.84207 Item Value Threshold Converged? Maximum Force 0.005894 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.136643 0.001800 NO RMS Displacement 0.042412 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.603827 0.000000 3 O 1.473788 2.573533 0.000000 4 C 2.670645 1.447106 3.922971 0.000000 5 O 1.613227 2.480310 2.659445 3.003183 0.000000 6 O 1.626264 2.592309 2.599600 3.083769 2.505633 7 C 3.921717 2.380318 4.918940 1.528226 4.406951 8 O 4.207240 2.747929 4.939850 2.418655 5.127776 9 O 6.292165 4.761702 7.297098 3.727689 6.585578 10 C 5.160260 3.745689 6.306854 2.513065 5.416480 11 H 2.980305 2.079168 4.307165 1.094919 2.693941 12 H 2.873978 2.079505 4.201788 1.095350 3.314034 13 H 2.169139 3.363034 2.880511 3.931689 0.970532 14 H 2.148644 3.108741 2.609642 3.767760 3.315294 15 H 4.216205 2.648544 5.057470 2.149479 4.555502 16 H 3.692979 2.317439 4.195032 2.540867 4.795315 17 H 7.069508 5.587015 8.138002 4.444795 7.315292 18 H 5.250312 3.989784 6.520214 2.618159 5.174991 19 H 5.366837 4.088724 6.540792 2.851821 5.763476 6 7 8 9 10 6 O 0.000000 7 C 4.412278 0.000000 8 O 4.540632 1.417679 0.000000 9 O 6.656433 2.389725 2.917015 0.000000 10 C 5.368599 1.522616 2.380321 1.419397 0.000000 11 H 3.511561 2.187572 3.375646 4.004693 2.824664 12 H 2.660865 2.172250 2.704051 4.112390 2.754236 13 H 2.781750 5.363674 6.034915 7.539803 6.344428 14 H 0.971912 4.929141 4.787866 7.173471 5.942036 15 H 5.042122 1.101175 2.083641 2.505994 2.136477 16 H 4.216123 1.932174 0.971009 3.755680 3.216387 17 H 7.288387 3.222519 3.672999 0.968290 1.950543 18 H 5.458473 2.154434 3.317414 2.087343 1.102989 19 H 5.252308 2.136834 2.504771 2.094774 1.100605 11 12 13 14 15 11 H 0.000000 12 H 1.793102 0.000000 13 H 3.606881 4.117288 0.000000 14 H 4.349609 3.311257 3.494486 0.000000 15 H 2.470327 3.067672 5.523862 5.583050 0.000000 16 H 3.527874 2.939036 5.664640 4.365972 2.322047 17 H 4.671592 4.669109 8.250397 7.808845 3.449570 18 H 2.491862 2.871676 6.062855 6.167349 2.570415 19 H 3.342307 2.661997 6.640441 5.739356 3.029446 16 17 18 19 16 H 0.000000 17 H 4.575482 0.000000 18 H 4.041277 2.411646 0.000000 19 H 3.411831 2.274034 1.783040 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.025051 0.057806 -0.099900 2 8 0 -0.476329 0.297821 -0.440655 3 8 0 -2.918372 1.070763 -0.689772 4 6 0 0.571219 -0.528055 0.120314 5 8 0 -2.198071 -1.484836 -0.539015 6 8 0 -2.136549 -0.056221 1.518526 7 6 0 1.892215 0.133427 -0.270689 8 8 0 1.926054 1.474371 0.188155 9 8 0 4.257721 -0.201487 -0.325468 10 6 0 3.073112 -0.605511 0.343975 11 1 0 0.483587 -1.540173 -0.288082 12 1 0 0.458930 -0.554457 1.209573 13 1 0 -3.111956 -1.791011 -0.424981 14 1 0 -2.501853 0.773356 1.869191 15 1 0 1.996449 0.088285 -1.365991 16 1 0 1.161501 1.921081 -0.210300 17 1 0 5.015421 -0.512266 0.191148 18 1 0 2.912918 -1.692341 0.245372 19 1 0 3.105862 -0.362024 1.416808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8303245 0.4776747 0.4579959 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.4249383532 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479758288 A.U. after 11 cycles Convg = 0.8136D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003107805 RMS 0.000586526 Step number 51 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00001 0.00046 0.00111 0.00250 0.00260 Eigenvalues --- 0.00354 0.00703 0.02370 0.04660 0.05085 Eigenvalues --- 0.05502 0.05527 0.06103 0.06224 0.07201 Eigenvalues --- 0.10494 0.11315 0.11461 0.13168 0.13550 Eigenvalues --- 0.13891 0.14673 0.15252 0.16373 0.16521 Eigenvalues --- 0.16688 0.17925 0.19079 0.20007 0.21754 Eigenvalues --- 0.22290 0.22551 0.27836 0.28768 0.32850 Eigenvalues --- 0.34171 0.34292 0.34514 0.34633 0.36041 Eigenvalues --- 0.40489 0.42452 0.44450 0.50754 0.51170 Eigenvalues --- 0.53481 0.64024 0.67322 0.78011 0.98945 Eigenvalues --- 1.008351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24336 0.10631 -0.59215 -0.52239 0.20754 DIIS coeff's: -0.56744 0.78113 0.15157 0.08244 -0.84345 DIIS coeff's: 0.95308 Cosine: 0.495 > 0.000 Length: 1.838 GDIIS step was calculated using 11 of the last 16 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.02519268 RMS(Int)= 0.00168466 Iteration 2 RMS(Cart)= 0.00171849 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00001338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03079 -0.00311 -0.00166 -0.00040 -0.00205 3.02874 R2 2.78506 0.00008 0.00062 -0.00026 0.00037 2.78542 R3 3.04856 0.00008 0.00100 -0.00008 0.00092 3.04948 R4 3.07319 -0.00025 -0.00099 0.00016 -0.00083 3.07236 R5 2.73463 0.00181 0.00181 -0.00011 0.00170 2.73633 R6 2.88793 -0.00071 -0.00088 -0.00015 -0.00103 2.88689 R7 2.06910 -0.00028 -0.00001 -0.00015 -0.00016 2.06893 R8 2.06991 -0.00002 -0.00012 -0.00004 -0.00016 2.06976 R9 1.83404 0.00079 0.00047 0.00023 0.00070 1.83474 R10 1.83665 0.00021 0.00055 -0.00014 0.00041 1.83706 R11 2.67902 -0.00026 -0.00070 0.00028 -0.00042 2.67860 R12 2.87733 -0.00037 -0.00002 -0.00026 -0.00028 2.87705 R13 2.08092 0.00025 0.00031 0.00002 0.00033 2.08125 R14 1.83494 0.00025 0.00019 0.00001 0.00021 1.83515 R15 2.68227 -0.00099 -0.00077 -0.00011 -0.00087 2.68140 R16 1.82980 0.00011 0.00011 0.00001 0.00013 1.82993 R17 2.08435 0.00045 0.00033 0.00021 0.00054 2.08489 R18 2.07984 -0.00009 -0.00013 -0.00007 -0.00020 2.07964 A1 1.97950 0.00116 -0.00011 0.00085 0.00069 1.98018 A2 1.76077 -0.00080 0.00840 -0.00090 0.00747 1.76825 A3 1.86308 -0.00152 -0.00557 -0.00073 -0.00634 1.85673 A4 2.07520 -0.00027 -0.00650 -0.00004 -0.00656 2.06864 A5 1.98772 0.00051 0.00592 0.00104 0.00696 1.99468 A6 1.76857 0.00059 -0.00221 -0.00060 -0.00285 1.76571 A7 2.13087 0.00060 0.00040 0.00062 0.00102 2.13189 A8 1.85409 -0.00030 -0.00009 0.00018 0.00009 1.85418 A9 1.90183 0.00032 -0.00014 0.00045 0.00031 1.90214 A10 1.90185 0.00017 0.00010 0.00019 0.00029 1.90214 A11 1.95396 -0.00020 -0.00037 -0.00054 -0.00091 1.95305 A12 1.93208 0.00010 0.00084 0.00006 0.00091 1.93299 A13 1.91817 -0.00006 -0.00033 -0.00030 -0.00063 1.91754 A14 1.95053 -0.00002 -0.00833 0.00127 -0.00706 1.94348 A15 1.90179 0.00053 -0.00008 0.00211 0.00202 1.90381 A16 1.92542 -0.00003 -0.00012 0.00024 0.00012 1.92554 A17 1.93591 -0.00034 -0.00022 0.00005 -0.00017 1.93574 A18 1.89501 0.00006 0.00009 -0.00028 -0.00019 1.89482 A19 1.88585 0.00037 0.00054 0.00042 0.00096 1.88681 A20 1.93740 -0.00019 -0.00047 -0.00035 -0.00082 1.93658 A21 1.88413 0.00013 0.00017 -0.00007 0.00009 1.88422 A22 1.85828 0.00013 -0.00067 0.00068 0.00001 1.85828 A23 1.88608 -0.00062 -0.00058 -0.00023 -0.00081 1.88526 A24 1.89520 -0.00164 -0.00195 -0.00096 -0.00291 1.89229 A25 1.90654 0.00036 0.00028 0.00018 0.00046 1.90700 A26 1.88517 0.00041 0.00060 -0.00004 0.00057 1.88573 A27 1.93855 0.00053 0.00012 0.00058 0.00070 1.93926 A28 1.95189 0.00048 0.00053 0.00010 0.00063 1.95252 A29 1.88541 -0.00012 0.00044 0.00014 0.00057 1.88599 D1 3.06340 0.00023 0.00250 -0.00079 0.00172 3.06512 D2 -0.98076 0.00001 0.00028 -0.00097 -0.00073 -0.98149 D3 0.86012 -0.00008 -0.00080 -0.00216 -0.00292 0.85720 D4 -3.10546 -0.00077 0.14703 -0.00759 0.13942 -2.96604 D5 -0.93007 -0.00008 0.14943 -0.00724 0.14225 -0.78782 D6 1.26237 0.00090 0.15126 -0.00640 0.14483 1.40719 D7 1.81417 0.00049 -0.01863 -0.00285 -0.02145 1.79271 D8 -0.38418 -0.00020 -0.01819 -0.00410 -0.02229 -0.40647 D9 -2.63373 -0.00060 -0.01195 -0.00425 -0.01623 -2.64996 D10 -3.00031 -0.00004 0.00616 -0.00546 0.00070 -2.99960 D11 1.17481 0.00020 0.00674 -0.00517 0.00157 1.17638 D12 -0.91816 -0.00001 0.00716 -0.00518 0.00198 -0.91618 D13 0.98987 -0.00014 -0.00100 0.00135 0.00035 0.99022 D14 3.07883 0.00008 -0.00054 0.00206 0.00152 3.08035 D15 -1.13679 0.00008 -0.00041 0.00182 0.00142 -1.13538 D16 3.06399 -0.00006 -0.00144 0.00171 0.00027 3.06426 D17 -1.13024 0.00016 -0.00098 0.00242 0.00144 -1.12879 D18 0.93732 0.00016 -0.00084 0.00218 0.00134 0.93866 D19 -1.07237 -0.00021 -0.00152 0.00098 -0.00054 -1.07291 D20 1.01659 0.00001 -0.00106 0.00169 0.00063 1.01722 D21 3.08414 0.00000 -0.00092 0.00145 0.00053 3.08467 D22 -1.01439 -0.00011 0.00595 -0.00770 -0.00176 -1.01615 D23 -3.13337 0.00009 0.00594 -0.00817 -0.00223 -3.13560 D24 1.08701 -0.00018 0.00568 -0.00813 -0.00246 1.08455 D25 2.86406 -0.00003 -0.00383 -0.00042 -0.00424 2.85982 D26 0.74748 0.00011 -0.00295 -0.00064 -0.00360 0.74389 D27 -1.29918 -0.00018 -0.00397 -0.00088 -0.00485 -1.30402 D28 -1.30666 -0.00004 -0.00376 0.00017 -0.00358 -1.31024 D29 2.85995 0.00010 -0.00288 -0.00005 -0.00293 2.85701 D30 0.81329 -0.00019 -0.00390 -0.00029 -0.00419 0.80910 D31 0.78993 0.00001 -0.00392 -0.00005 -0.00397 0.78596 D32 -1.32665 0.00015 -0.00304 -0.00028 -0.00332 -1.32998 D33 2.90988 -0.00013 -0.00406 -0.00051 -0.00457 2.90530 D34 2.92058 -0.00003 -0.01121 0.00373 -0.00748 2.91311 D35 -1.26581 -0.00032 -0.01203 0.00369 -0.00835 -1.27416 D36 0.84207 0.00023 -0.01103 0.00434 -0.00669 0.83538 Item Value Threshold Converged? Maximum Force 0.003108 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.151871 0.001800 NO RMS Displacement 0.024950 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.602740 0.000000 3 O 1.473982 2.573344 0.000000 4 C 2.671203 1.448004 3.924105 0.000000 5 O 1.613715 2.487486 2.654883 3.014228 0.000000 6 O 1.625824 2.584963 2.605236 3.074380 2.502737 7 C 3.921152 2.380664 4.919040 1.527678 4.417787 8 O 4.206207 2.748194 4.940197 2.418119 5.136382 9 O 6.288542 4.758569 7.293619 3.724274 6.593244 10 C 5.160054 3.746017 6.307254 2.512344 5.427596 11 H 2.982157 2.080103 4.308721 1.094833 2.707930 12 H 2.874573 2.080434 4.203680 1.095268 3.322074 13 H 2.165108 3.360367 2.824459 3.966088 0.970904 14 H 2.149804 3.093471 2.623623 3.746989 3.317397 15 H 4.214767 2.647908 5.055864 2.148987 4.566492 16 H 3.692490 2.318233 4.195791 2.541267 4.803302 17 H 7.067033 5.584518 8.135157 4.442527 7.325512 18 H 5.249309 3.989465 6.519692 2.616654 5.185558 19 H 5.369946 4.091600 6.544496 2.854006 5.777176 6 7 8 9 10 6 O 0.000000 7 C 4.401991 0.000000 8 O 4.530583 1.417457 0.000000 9 O 6.644492 2.386738 2.916777 0.000000 10 C 5.358250 1.522468 2.380851 1.418934 0.000000 11 H 3.504401 2.186372 3.374646 3.998939 2.822439 12 H 2.650468 2.172358 2.704530 4.111655 2.754513 13 H 2.846072 5.382665 6.049050 7.561546 6.383343 14 H 0.972129 4.903785 4.759110 7.145051 5.915338 15 H 5.032254 1.101348 2.083005 2.500876 2.136545 16 H 4.208478 1.932062 0.971119 3.753825 3.216812 17 H 7.276940 3.219255 3.669363 0.968356 1.949638 18 H 5.446743 2.154855 3.317849 2.087653 1.103275 19 H 5.245480 2.137048 2.504395 2.094725 1.100497 11 12 13 14 15 11 H 0.000000 12 H 1.792567 0.000000 13 H 3.646240 4.178062 0.000000 14 H 4.335190 3.286746 3.553501 0.000000 15 H 2.469348 3.067703 5.520784 5.560710 0.000000 16 H 3.527787 2.940750 5.663852 4.341318 2.320423 17 H 4.668609 4.668895 8.284689 7.779296 3.445543 18 H 2.488820 2.869789 6.108741 6.141871 2.572354 19 H 3.343625 2.665990 6.697789 5.713417 3.029360 16 17 18 19 16 H 0.000000 17 H 4.571026 0.000000 18 H 4.041724 2.414532 0.000000 19 H 3.412443 2.271398 1.783557 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.024307 0.057604 -0.097165 2 8 0 -0.476695 0.294394 -0.440098 3 8 0 -2.918553 1.065476 -0.694778 4 6 0 0.572387 -0.528052 0.125344 5 8 0 -2.210317 -1.487488 -0.523973 6 8 0 -2.124127 -0.048792 1.522100 7 6 0 1.892318 0.131446 -0.270441 8 8 0 1.926209 1.474799 0.180598 9 8 0 4.254303 -0.205706 -0.332698 10 6 0 3.073843 -0.604625 0.346089 11 1 0 0.485802 -1.542438 -0.277377 12 1 0 0.460447 -0.549236 1.214670 13 1 0 -3.146592 -1.744471 -0.522249 14 1 0 -2.467877 0.789243 1.875044 15 1 0 1.994920 0.080983 -1.365838 16 1 0 1.162001 1.919478 -0.221047 17 1 0 5.014448 -0.506861 0.186146 18 1 0 2.912110 -1.692280 0.256293 19 1 0 3.111488 -0.352560 1.416668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8308168 0.4777528 0.4582421 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.4850033664 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479766489 A.U. after 12 cycles Convg = 0.3092D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002276340 RMS 0.000506906 Step number 52 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.26D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00001 0.00072 0.00096 0.00237 0.00258 Eigenvalues --- 0.00359 0.00703 0.02576 0.04661 0.05076 Eigenvalues --- 0.05480 0.05541 0.06099 0.06223 0.07206 Eigenvalues --- 0.10532 0.11345 0.11461 0.13385 0.13547 Eigenvalues --- 0.13952 0.14589 0.15113 0.16347 0.16451 Eigenvalues --- 0.16689 0.17623 0.19282 0.20081 0.20853 Eigenvalues --- 0.22217 0.25406 0.28335 0.30127 0.31496 Eigenvalues --- 0.34019 0.34288 0.34448 0.34616 0.35002 Eigenvalues --- 0.40547 0.42477 0.43705 0.50667 0.51173 Eigenvalues --- 0.51776 0.58084 0.65646 0.77302 0.98722 Eigenvalues --- 1.007601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.219 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.69613 1.13987 -0.69440 -0.10549 -0.51655 DIIS coeff's: 0.29247 -0.28380 0.28062 0.20142 -0.01027 Cosine: 0.931 > 0.000 Length: 0.674 GDIIS step was calculated using 10 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01530910 RMS(Int)= 0.00017058 Iteration 2 RMS(Cart)= 0.00020605 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02874 -0.00228 -0.00591 -0.00116 -0.00707 3.02167 R2 2.78542 -0.00002 0.00076 -0.00054 0.00022 2.78564 R3 3.04948 -0.00010 0.00135 -0.00074 0.00062 3.05010 R4 3.07236 -0.00018 0.00240 -0.00022 0.00218 3.07454 R5 2.73633 0.00131 0.00293 -0.00043 0.00250 2.73883 R6 2.88689 -0.00042 -0.00095 -0.00037 -0.00132 2.88557 R7 2.06893 -0.00016 -0.00029 -0.00023 -0.00051 2.06842 R8 2.06976 -0.00002 -0.00014 -0.00014 -0.00028 2.06948 R9 1.83474 0.00042 0.00092 0.00010 0.00103 1.83577 R10 1.83706 0.00000 0.00148 -0.00069 0.00079 1.83785 R11 2.67860 -0.00008 -0.00105 0.00050 -0.00055 2.67805 R12 2.87705 -0.00018 0.00017 -0.00046 -0.00029 2.87676 R13 2.08125 0.00013 0.00040 -0.00002 0.00038 2.08163 R14 1.83515 0.00012 0.00027 -0.00005 0.00022 1.83537 R15 2.68140 -0.00050 -0.00095 -0.00021 -0.00116 2.68024 R16 1.82993 0.00008 0.00013 0.00005 0.00018 1.83011 R17 2.08489 0.00027 0.00044 0.00032 0.00076 2.08565 R18 2.07964 -0.00006 -0.00021 -0.00008 -0.00029 2.07935 A1 1.98018 0.00149 0.00274 0.00232 0.00503 1.98521 A2 1.76825 -0.00156 -0.00187 -0.00271 -0.00459 1.76365 A3 1.85673 -0.00124 -0.00166 -0.00098 -0.00266 1.85408 A4 2.06864 -0.00034 0.00075 -0.00072 0.00002 2.06866 A5 1.99468 -0.00020 -0.00279 0.00173 -0.00105 1.99363 A6 1.76571 0.00160 0.00275 -0.00037 0.00238 1.76809 A7 2.13189 0.00046 0.00253 0.00155 0.00408 2.13597 A8 1.85418 -0.00021 -0.00027 0.00028 0.00001 1.85419 A9 1.90214 0.00020 -0.00160 0.00143 -0.00017 1.90197 A10 1.90214 0.00008 0.00019 0.00010 0.00030 1.90244 A11 1.95305 -0.00012 0.00028 -0.00117 -0.00090 1.95215 A12 1.93299 0.00009 0.00106 0.00001 0.00107 1.93406 A13 1.91754 -0.00003 0.00027 -0.00057 -0.00029 1.91725 A14 1.94348 0.00019 -0.00173 0.00278 0.00105 1.94452 A15 1.90381 0.00065 -0.00493 0.00502 0.00010 1.90391 A16 1.92554 -0.00004 0.00002 0.00018 0.00021 1.92575 A17 1.93574 -0.00015 -0.00040 0.00024 -0.00016 1.93557 A18 1.89482 0.00002 0.00014 -0.00049 -0.00035 1.89447 A19 1.88681 0.00020 0.00070 0.00051 0.00121 1.88802 A20 1.93658 -0.00009 -0.00047 -0.00058 -0.00105 1.93553 A21 1.88422 0.00006 -0.00000 0.00013 0.00013 1.88435 A22 1.85828 0.00012 -0.00076 0.00097 0.00021 1.85849 A23 1.88526 -0.00031 -0.00010 -0.00082 -0.00092 1.88434 A24 1.89229 -0.00095 -0.00186 -0.00195 -0.00381 1.88848 A25 1.90700 0.00022 0.00026 0.00044 0.00069 1.90769 A26 1.88573 0.00024 0.00067 0.00018 0.00086 1.88659 A27 1.93926 0.00030 -0.00006 0.00090 0.00084 1.94010 A28 1.95252 0.00026 0.00059 0.00017 0.00077 1.95329 A29 1.88599 -0.00008 0.00043 0.00025 0.00068 1.88667 D1 3.06512 0.00023 -0.00880 -0.00257 -0.01138 3.05375 D2 -0.98149 -0.00041 -0.00764 -0.00400 -0.01163 -0.99312 D3 0.85720 0.00040 -0.00579 -0.00566 -0.01146 0.84574 D4 -2.96604 -0.00069 -0.03091 -0.00776 -0.03867 -3.00471 D5 -0.78782 -0.00021 -0.02848 -0.00736 -0.03582 -0.82364 D6 1.40719 0.00061 -0.02936 -0.00586 -0.03524 1.37195 D7 1.79271 0.00066 0.00735 -0.00454 0.00282 1.79553 D8 -0.40647 -0.00018 0.00706 -0.00799 -0.00093 -0.40740 D9 -2.64996 -0.00081 0.00583 -0.00788 -0.00206 -2.65201 D10 -2.99960 -0.00002 0.03510 -0.00942 0.02568 -2.97392 D11 1.17638 0.00014 0.03580 -0.00896 0.02683 1.20322 D12 -0.91618 0.00001 0.03631 -0.00919 0.02711 -0.88907 D13 0.99022 -0.00009 -0.00040 0.00357 0.00316 0.99339 D14 3.08035 0.00003 0.00023 0.00448 0.00471 3.08506 D15 -1.13538 0.00003 0.00007 0.00448 0.00455 -1.13083 D16 3.06426 -0.00004 -0.00236 0.00483 0.00247 3.06673 D17 -1.12879 0.00008 -0.00173 0.00574 0.00401 -1.12478 D18 0.93866 0.00008 -0.00189 0.00574 0.00386 0.94251 D19 -1.07291 -0.00011 -0.00103 0.00327 0.00223 -1.07068 D20 1.01722 0.00002 -0.00040 0.00418 0.00377 1.02099 D21 3.08467 0.00002 -0.00056 0.00418 0.00362 3.08829 D22 -1.01615 -0.00007 0.00828 -0.01666 -0.00838 -1.02453 D23 -3.13560 0.00001 0.00832 -0.01739 -0.00908 3.13851 D24 1.08455 -0.00013 0.00817 -0.01753 -0.00937 1.07519 D25 2.85982 -0.00001 -0.00339 -0.00260 -0.00598 2.85384 D26 0.74389 0.00007 -0.00232 -0.00278 -0.00509 0.73879 D27 -1.30402 -0.00010 -0.00335 -0.00342 -0.00677 -1.31079 D28 -1.31024 -0.00003 -0.00314 -0.00190 -0.00504 -1.31529 D29 2.85701 0.00005 -0.00208 -0.00208 -0.00416 2.85285 D30 0.80910 -0.00012 -0.00310 -0.00272 -0.00583 0.80327 D31 0.78596 0.00001 -0.00331 -0.00223 -0.00554 0.78042 D32 -1.32998 0.00009 -0.00224 -0.00241 -0.00465 -1.33462 D33 2.90530 -0.00008 -0.00327 -0.00305 -0.00633 2.89898 D34 2.91311 -0.00002 -0.02194 0.00698 -0.01497 2.89814 D35 -1.27416 -0.00017 -0.02287 0.00683 -0.01604 -1.29019 D36 0.83538 0.00013 -0.02195 0.00790 -0.01405 0.82134 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.048279 0.001800 NO RMS Displacement 0.015295 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598997 0.000000 3 O 1.474098 2.574480 0.000000 4 C 2.672015 1.449328 3.927151 0.000000 5 O 1.614041 2.480167 2.655278 3.016087 0.000000 6 O 1.626978 2.580338 2.605438 3.067739 2.506328 7 C 3.917157 2.381146 4.917095 1.526978 4.423000 8 O 4.192580 2.750075 4.928615 2.417473 5.131940 9 O 6.281780 4.754220 7.287384 3.719784 6.598566 10 C 5.157692 3.746674 6.306098 2.511499 5.434395 11 H 2.995726 2.080925 4.322358 1.094561 2.725195 12 H 2.867249 2.081684 4.199412 1.095120 3.311178 13 H 2.166500 3.356973 2.836629 3.962669 0.971447 14 H 2.151205 3.090617 2.623907 3.739904 3.321311 15 H 4.214582 2.645621 5.057161 2.148264 4.579463 16 H 3.681617 2.323930 4.186017 2.544725 4.800734 17 H 7.061073 5.580966 8.128346 4.439706 7.334247 18 H 5.251104 3.988722 6.522630 2.614757 5.196110 19 H 5.367660 4.096806 6.542838 2.857273 5.781781 6 7 8 9 10 6 O 0.000000 7 C 4.383892 0.000000 8 O 4.497657 1.417165 0.000000 9 O 6.623762 2.382849 2.916665 0.000000 10 C 5.341764 1.522315 2.381536 1.418320 0.000000 11 H 3.515202 2.184909 3.373432 3.990906 2.818824 12 H 2.633819 2.172399 2.703809 4.111666 2.756188 13 H 2.833100 5.386495 6.041567 7.565329 6.384078 14 H 0.972546 4.880762 4.718786 7.117227 5.893530 15 H 5.020009 1.101550 2.082176 2.494066 2.136655 16 H 4.182050 1.932034 0.971237 3.749580 3.217432 17 H 7.255633 3.214522 3.662497 0.968451 1.948547 18 H 5.437907 2.155528 3.318439 2.088017 1.103677 19 H 5.227333 2.137443 2.503867 2.094605 1.100344 11 12 13 14 15 11 H 0.000000 12 H 1.792041 0.000000 13 H 3.659246 4.152457 0.000000 14 H 4.344472 3.272868 3.544477 0.000000 15 H 2.468898 3.067642 5.540014 5.542423 0.000000 16 H 3.530331 2.945238 5.661975 4.307668 2.316214 17 H 4.665186 4.669561 8.289351 7.749205 3.440473 18 H 2.483890 2.869367 6.112637 6.128925 2.575129 19 H 3.344511 2.672787 6.690571 5.689848 3.029271 16 17 18 19 16 H 0.000000 17 H 4.561712 0.000000 18 H 4.042892 2.420297 0.000000 19 H 3.414528 2.266407 1.784199 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.022060 -0.058437 -0.098204 2 8 0 0.478745 -0.276596 -0.455101 3 8 0 2.917712 -1.064576 -0.696916 4 6 0 -0.573453 0.537918 0.119352 5 8 0 2.218614 1.490096 -0.508740 6 8 0 2.105699 0.028679 1.524285 7 6 0 -1.890656 -0.128636 -0.270961 8 8 0 -1.915221 -1.472115 0.179392 9 8 0 -4.250043 0.199093 -0.333058 10 6 0 -3.073598 0.601782 0.349183 11 1 0 -0.496349 1.553514 -0.281501 12 1 0 -0.454952 0.557775 1.207861 13 1 0 3.152854 1.752765 -0.465049 14 1 0 2.440683 -0.815862 1.871249 15 1 0 -1.997187 -0.079362 -1.366240 16 1 0 -1.154624 -1.914546 -0.231763 17 1 0 -5.012213 0.482966 0.192689 18 1 0 -2.915972 1.690728 0.262841 19 1 0 -3.110951 0.345545 1.418624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8317153 0.4788217 0.4593025 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8315331127 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479810822 A.U. after 15 cycles Convg = 0.6078D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000816450 RMS 0.000213091 Step number 53 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.04D-01 RLast= 8.96D-02 DXMaxT set to 2.69D-01 Eigenvalues --- 0.00001 0.00079 0.00114 0.00248 0.00260 Eigenvalues --- 0.00348 0.00702 0.02969 0.04659 0.05073 Eigenvalues --- 0.05469 0.05562 0.06099 0.06221 0.07208 Eigenvalues --- 0.10651 0.11231 0.11439 0.12283 0.13607 Eigenvalues --- 0.13711 0.14113 0.14895 0.16350 0.16445 Eigenvalues --- 0.16683 0.17767 0.18652 0.19283 0.21090 Eigenvalues --- 0.22191 0.25681 0.26145 0.28372 0.30883 Eigenvalues --- 0.34091 0.34288 0.34469 0.34627 0.35061 Eigenvalues --- 0.41260 0.42285 0.44793 0.50530 0.50994 Eigenvalues --- 0.51633 0.56541 0.65958 0.77183 0.98566 Eigenvalues --- 1.007551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.63819 -1.03217 0.41614 -0.89655 0.98079 DIIS coeff's: 0.14610 -0.04615 0.26156 -0.16074 -0.42055 DIIS coeff's: 0.11339 Cosine: 0.969 > 0.000 Length: 1.721 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01470275 RMS(Int)= 0.00060010 Iteration 2 RMS(Cart)= 0.00065153 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02167 -0.00005 -0.00036 0.00016 -0.00020 3.02147 R2 2.78564 -0.00024 -0.00043 -0.00013 -0.00056 2.78508 R3 3.05010 -0.00016 -0.00101 0.00006 -0.00095 3.04915 R4 3.07454 -0.00061 0.00041 -0.00085 -0.00044 3.07411 R5 2.73883 0.00046 -0.00007 0.00076 0.00069 2.73952 R6 2.88557 -0.00005 0.00015 -0.00032 -0.00017 2.88540 R7 2.06842 -0.00001 -0.00021 -0.00002 -0.00023 2.06819 R8 2.06948 -0.00002 -0.00011 0.00006 -0.00005 2.06943 R9 1.83577 -0.00006 0.00008 -0.00005 0.00003 1.83580 R10 1.83785 -0.00043 -0.00029 -0.00042 -0.00071 1.83714 R11 2.67805 0.00014 0.00021 0.00003 0.00024 2.67829 R12 2.87676 0.00007 0.00002 0.00027 0.00029 2.87705 R13 2.08163 -0.00002 -0.00004 -0.00004 -0.00009 2.08154 R14 1.83537 -0.00004 0.00001 -0.00012 -0.00010 1.83527 R15 2.68024 0.00016 0.00009 0.00030 0.00039 2.68063 R16 1.83011 0.00002 -0.00009 0.00013 0.00003 1.83014 R17 2.08565 0.00002 -0.00012 0.00010 -0.00003 2.08562 R18 2.07935 -0.00002 0.00009 -0.00007 0.00001 2.07936 A1 1.98521 0.00067 0.00298 0.00012 0.00312 1.98834 A2 1.76365 -0.00073 -0.00689 0.00004 -0.00684 1.75681 A3 1.85408 -0.00044 0.00097 -0.00073 0.00025 1.85432 A4 2.06866 -0.00022 0.00228 0.00028 0.00257 2.07123 A5 1.99363 -0.00017 -0.00242 -0.00004 -0.00246 1.99117 A6 1.76809 0.00082 0.00255 0.00025 0.00280 1.77090 A7 2.13597 0.00006 0.00090 0.00006 0.00096 2.13694 A8 1.85419 -0.00006 0.00019 -0.00053 -0.00033 1.85386 A9 1.90197 -0.00001 0.00078 -0.00092 -0.00014 1.90183 A10 1.90244 -0.00000 -0.00085 0.00046 -0.00039 1.90205 A11 1.95215 0.00005 -0.00037 0.00055 0.00018 1.95234 A12 1.93406 0.00003 0.00025 0.00010 0.00035 1.93441 A13 1.91725 -0.00000 -0.00000 0.00029 0.00028 1.91754 A14 1.94452 0.00029 0.00564 0.00128 0.00692 1.95145 A15 1.90391 0.00056 0.00382 0.00016 0.00397 1.90788 A16 1.92575 -0.00003 0.00038 -0.00027 0.00012 1.92586 A17 1.93557 0.00009 -0.00049 0.00067 0.00018 1.93576 A18 1.89447 -0.00003 0.00024 -0.00044 -0.00020 1.89427 A19 1.88802 -0.00004 0.00004 -0.00032 -0.00028 1.88775 A20 1.93553 0.00004 -0.00008 0.00042 0.00035 1.93588 A21 1.88435 -0.00003 -0.00013 -0.00004 -0.00017 1.88418 A22 1.85849 0.00007 0.00017 0.00000 0.00018 1.85867 A23 1.88434 0.00010 -0.00020 0.00071 0.00051 1.88485 A24 1.88848 -0.00002 0.00052 -0.00015 0.00037 1.88885 A25 1.90769 0.00005 -0.00023 0.00042 0.00020 1.90788 A26 1.88659 0.00001 -0.00002 0.00001 -0.00001 1.88658 A27 1.94010 -0.00001 -0.00021 0.00017 -0.00004 1.94006 A28 1.95329 -0.00001 -0.00003 -0.00029 -0.00032 1.95297 A29 1.88667 -0.00002 -0.00004 -0.00014 -0.00018 1.88649 D1 3.05375 0.00020 -0.00208 0.00127 -0.00081 3.05294 D2 -0.99312 -0.00020 -0.00236 0.00172 -0.00064 -0.99376 D3 0.84574 0.00030 -0.00176 0.00179 0.00002 0.84576 D4 -3.00471 -0.00026 -0.08831 0.00190 -0.08640 -3.09111 D5 -0.82364 -0.00011 -0.08849 0.00227 -0.08624 -0.90988 D6 1.37195 0.00019 -0.08812 0.00259 -0.08551 1.28644 D7 1.79553 0.00030 0.01414 -0.00111 0.01303 1.80856 D8 -0.40740 -0.00010 0.01116 -0.00067 0.01049 -0.39691 D9 -2.65201 -0.00032 0.00790 -0.00119 0.00671 -2.64530 D10 -2.97392 -0.00001 -0.01081 0.00136 -0.00945 -2.98337 D11 1.20322 -0.00002 -0.01091 0.00151 -0.00940 1.19382 D12 -0.88907 -0.00001 -0.01086 0.00143 -0.00943 -0.89850 D13 0.99339 0.00000 -0.00141 0.00088 -0.00053 0.99285 D14 3.08506 -0.00001 -0.00142 0.00073 -0.00069 3.08437 D15 -1.13083 -0.00001 -0.00171 0.00081 -0.00091 -1.13174 D16 3.06673 -0.00003 -0.00055 -0.00026 -0.00081 3.06592 D17 -1.12478 -0.00003 -0.00056 -0.00040 -0.00096 -1.12574 D18 0.94251 -0.00003 -0.00085 -0.00033 -0.00118 0.94134 D19 -1.07068 0.00002 -0.00064 0.00058 -0.00005 -1.07073 D20 1.02099 0.00002 -0.00065 0.00044 -0.00021 1.02079 D21 3.08829 0.00002 -0.00094 0.00051 -0.00043 3.08786 D22 -1.02453 -0.00000 -0.00172 -0.00059 -0.00231 -1.02684 D23 3.13851 -0.00007 -0.00138 -0.00104 -0.00243 3.13608 D24 1.07519 -0.00004 -0.00121 -0.00105 -0.00226 1.07293 D25 2.85384 0.00001 -0.00096 0.00050 -0.00046 2.85338 D26 0.73879 0.00000 -0.00089 0.00014 -0.00075 0.73804 D27 -1.31079 -0.00001 -0.00071 0.00007 -0.00064 -1.31143 D28 -1.31529 0.00000 -0.00075 0.00037 -0.00038 -1.31567 D29 2.85285 -0.00000 -0.00068 0.00001 -0.00067 2.85218 D30 0.80327 -0.00001 -0.00050 -0.00006 -0.00056 0.80271 D31 0.78042 0.00001 -0.00089 0.00067 -0.00022 0.78020 D32 -1.33462 0.00000 -0.00082 0.00031 -0.00051 -1.33513 D33 2.89898 -0.00001 -0.00064 0.00024 -0.00040 2.89858 D34 2.89814 -0.00001 0.00588 -0.00118 0.00471 2.90285 D35 -1.29019 0.00003 0.00581 -0.00065 0.00516 -1.28504 D36 0.82134 -0.00000 0.00559 -0.00091 0.00468 0.82601 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.091793 0.001800 NO RMS Displacement 0.014892 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598891 0.000000 3 O 1.473801 2.576761 0.000000 4 C 2.672941 1.449694 3.929496 0.000000 5 O 1.613540 2.472700 2.656613 3.008266 0.000000 6 O 1.626746 2.580306 2.602929 3.069106 2.508640 7 C 3.918081 2.381063 4.920197 1.526887 4.411020 8 O 4.196549 2.749681 4.933815 2.417597 5.124801 9 O 6.283017 4.754775 7.290997 3.720242 6.585035 10 C 5.159406 3.746961 6.309368 2.511709 5.424245 11 H 2.992599 2.081053 4.321973 1.094440 2.711431 12 H 2.871718 2.081698 4.202694 1.095094 3.312990 13 H 2.170711 3.356632 2.871360 3.940196 0.971464 14 H 2.153489 3.098424 2.622268 3.748924 3.322996 15 H 4.212658 2.645667 5.059082 2.148002 4.560939 16 H 3.686943 2.324650 4.192749 2.546056 4.794895 17 H 7.063389 5.582027 8.132856 4.440399 7.321899 18 H 5.251474 3.989411 6.524897 2.614964 5.185064 19 H 5.371962 4.097136 6.547287 2.857837 5.777651 6 7 8 9 10 6 O 0.000000 7 C 4.389698 0.000000 8 O 4.509994 1.417292 0.000000 9 O 6.631120 2.383458 2.917305 0.000000 10 C 5.348152 1.522471 2.381527 1.418528 0.000000 11 H 3.509433 2.184867 3.373501 3.991578 2.819577 12 H 2.639429 2.172551 2.704236 4.112416 2.756603 13 H 2.797921 5.369603 6.032693 7.542461 6.356310 14 H 0.972171 4.897892 4.744940 7.136954 5.910345 15 H 5.022488 1.101505 2.082495 2.494475 2.136634 16 H 4.196045 1.932228 0.971183 3.749459 3.217509 17 H 7.264653 3.215733 3.665212 0.968469 1.949088 18 H 5.439927 2.155798 3.318485 2.088160 1.103664 19 H 5.237609 2.137576 2.503527 2.094567 1.100350 11 12 13 14 15 11 H 0.000000 12 H 1.792099 0.000000 13 H 3.627962 4.122023 0.000000 14 H 4.344700 3.283639 3.515617 0.000000 15 H 2.468303 3.067570 5.529476 5.556741 0.000000 16 H 3.531105 2.947265 5.663835 4.336036 2.315886 17 H 4.665276 4.671087 8.261584 7.770666 3.440647 18 H 2.484996 2.869305 6.077999 6.139328 2.575462 19 H 3.345820 2.673766 6.660217 5.709915 3.029222 16 17 18 19 16 H 0.000000 17 H 4.563566 0.000000 18 H 4.043319 2.418883 0.000000 19 H 3.414756 2.268178 1.784079 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023487 -0.058986 -0.100127 2 8 0 0.479077 -0.282038 -0.448693 3 8 0 2.921388 -1.066560 -0.692292 4 6 0 -0.573071 0.534655 0.123678 5 8 0 2.205536 1.486431 -0.526807 6 8 0 2.114383 0.040302 1.521040 7 6 0 -1.890319 -0.130472 -0.268555 8 8 0 -1.917228 -1.473982 0.181971 9 8 0 -4.249802 0.200217 -0.334581 10 6 0 -3.073703 0.601131 0.349730 11 1 0 -0.493693 1.549706 -0.277781 12 1 0 -0.455940 0.554798 1.212304 13 1 0 3.123870 1.784652 -0.419716 14 1 0 2.462996 -0.795213 1.875301 15 1 0 -1.995067 -0.080830 -1.363944 16 1 0 -1.157819 -1.918046 -0.229492 17 1 0 -5.012770 0.488507 0.187626 18 1 0 -2.914763 1.689952 0.264397 19 1 0 -3.113393 0.344435 1.418983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8309178 0.4787455 0.4591837 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8262871743 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479821283 A.U. after 10 cycles Convg = 0.9889D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000452211 RMS 0.000081187 Step number 54 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 1.52D-01 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00001 0.00106 0.00120 0.00251 0.00261 Eigenvalues --- 0.00348 0.00700 0.02978 0.04652 0.05073 Eigenvalues --- 0.05434 0.05552 0.06087 0.06225 0.07205 Eigenvalues --- 0.10441 0.10905 0.11261 0.11502 0.13537 Eigenvalues --- 0.13763 0.14062 0.14885 0.16363 0.16436 Eigenvalues --- 0.16654 0.17706 0.18051 0.19258 0.21424 Eigenvalues --- 0.21972 0.22309 0.25482 0.28351 0.30576 Eigenvalues --- 0.34083 0.34288 0.34468 0.34621 0.34912 Eigenvalues --- 0.41076 0.42034 0.44432 0.47240 0.50879 Eigenvalues --- 0.51271 0.55486 0.65104 0.76855 0.98355 Eigenvalues --- 1.005581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76132 0.31825 0.02322 -0.04675 -0.29329 DIIS coeff's: 0.23004 0.00800 -0.00186 0.04310 -0.04203 Cosine: 0.979 > 0.000 Length: 1.035 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00886006 RMS(Int)= 0.00017688 Iteration 2 RMS(Cart)= 0.00019355 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02147 -0.00007 0.00034 0.00024 0.00057 3.02204 R2 2.78508 -0.00006 0.00016 -0.00009 0.00006 2.78515 R3 3.04915 0.00013 0.00018 -0.00001 0.00017 3.04932 R4 3.07411 -0.00045 -0.00012 -0.00081 -0.00094 3.07317 R5 2.73952 0.00015 -0.00001 0.00040 0.00039 2.73991 R6 2.88540 -0.00004 -0.00004 -0.00009 -0.00014 2.88526 R7 2.06819 0.00001 0.00006 0.00004 0.00009 2.06828 R8 2.06943 0.00000 -0.00005 0.00001 -0.00003 2.06939 R9 1.83580 -0.00012 0.00015 -0.00013 0.00002 1.83582 R10 1.83714 -0.00021 0.00024 -0.00037 -0.00014 1.83700 R11 2.67829 0.00003 -0.00004 0.00009 0.00005 2.67834 R12 2.87705 -0.00004 -0.00007 -0.00001 -0.00007 2.87698 R13 2.08154 0.00000 0.00004 -0.00004 -0.00000 2.08154 R14 1.83527 -0.00000 0.00005 -0.00006 -0.00001 1.83526 R15 2.68063 -0.00003 -0.00015 0.00012 -0.00003 2.68059 R16 1.83014 -0.00000 -0.00006 0.00006 0.00001 1.83015 R17 2.08562 0.00002 -0.00002 0.00002 0.00000 2.08562 R18 2.07936 -0.00001 -0.00002 0.00001 -0.00001 2.07935 A1 1.98834 -0.00011 0.00008 0.00018 0.00026 1.98860 A2 1.75681 0.00023 0.00263 -0.00041 0.00222 1.75904 A3 1.85432 -0.00002 -0.00183 -0.00000 -0.00182 1.85250 A4 2.07123 -0.00007 -0.00265 -0.00012 -0.00277 2.06846 A5 1.99117 0.00013 0.00210 -0.00024 0.00186 1.99303 A6 1.77090 -0.00014 -0.00039 0.00062 0.00023 1.77112 A7 2.13694 -0.00012 -0.00032 -0.00048 -0.00080 2.13614 A8 1.85386 -0.00008 0.00020 -0.00044 -0.00024 1.85362 A9 1.90183 0.00000 0.00024 -0.00058 -0.00034 1.90149 A10 1.90205 0.00001 0.00002 -0.00000 0.00002 1.90206 A11 1.95234 0.00006 -0.00030 0.00064 0.00034 1.95268 A12 1.93441 0.00001 0.00006 0.00004 0.00010 1.93451 A13 1.91754 -0.00001 -0.00020 0.00030 0.00010 1.91764 A14 1.95145 -0.00009 -0.00309 0.00053 -0.00256 1.94889 A15 1.90788 -0.00002 0.00069 0.00040 0.00109 1.90897 A16 1.92586 -0.00002 0.00007 -0.00020 -0.00013 1.92573 A17 1.93576 0.00004 -0.00008 0.00027 0.00019 1.93595 A18 1.89427 -0.00001 0.00010 -0.00006 0.00004 1.89432 A19 1.88775 -0.00001 0.00011 -0.00016 -0.00006 1.88769 A20 1.93588 0.00001 -0.00022 0.00023 0.00000 1.93588 A21 1.88418 -0.00001 0.00002 -0.00006 -0.00004 1.88414 A22 1.85867 0.00003 -0.00007 0.00003 -0.00004 1.85863 A23 1.88485 -0.00005 -0.00017 0.00002 -0.00015 1.88471 A24 1.88885 -0.00014 -0.00006 -0.00027 -0.00032 1.88853 A25 1.90788 0.00005 -0.00009 0.00017 0.00009 1.90797 A26 1.88658 0.00002 0.00008 -0.00003 0.00006 1.88664 A27 1.94006 0.00003 -0.00016 0.00023 0.00006 1.94012 A28 1.95297 0.00005 0.00015 -0.00008 0.00008 1.95305 A29 1.88649 -0.00001 0.00007 -0.00003 0.00004 1.88653 D1 3.05294 0.00012 0.00157 0.00284 0.00441 3.05734 D2 -0.99376 0.00013 0.00019 0.00251 0.00269 -0.99107 D3 0.84576 0.00005 0.00018 0.00303 0.00322 0.84898 D4 -3.09111 0.00004 0.04069 0.00639 0.04708 -3.04402 D5 -0.90988 0.00003 0.04126 0.00623 0.04749 -0.86239 D6 1.28644 0.00004 0.04198 0.00634 0.04833 1.33477 D7 1.80856 -0.00009 -0.00748 -0.00060 -0.00808 1.80048 D8 -0.39691 -0.00001 -0.00763 -0.00066 -0.00829 -0.40520 D9 -2.64530 0.00010 -0.00530 -0.00082 -0.00612 -2.65142 D10 -2.98337 0.00003 0.00018 0.00694 0.00713 -2.97624 D11 1.19382 -0.00000 0.00029 0.00675 0.00705 1.20087 D12 -0.89850 0.00001 0.00038 0.00674 0.00711 -0.89139 D13 0.99285 -0.00001 0.00030 0.00092 0.00122 0.99407 D14 3.08437 -0.00001 0.00043 0.00076 0.00119 3.08556 D15 -1.13174 0.00000 0.00047 0.00080 0.00127 -1.13046 D16 3.06592 -0.00002 0.00055 0.00029 0.00084 3.06677 D17 -1.12574 -0.00002 0.00068 0.00013 0.00081 -1.12493 D18 0.94134 -0.00001 0.00072 0.00017 0.00090 0.94223 D19 -1.07073 0.00002 0.00013 0.00116 0.00129 -1.06944 D20 1.02079 0.00002 0.00025 0.00100 0.00126 1.02204 D21 3.08786 0.00003 0.00030 0.00105 0.00134 3.08921 D22 -1.02684 0.00000 -0.00065 -0.00104 -0.00169 -1.02853 D23 3.13608 -0.00002 -0.00065 -0.00115 -0.00181 3.13428 D24 1.07293 -0.00002 -0.00062 -0.00110 -0.00172 1.07121 D25 2.85338 0.00001 -0.00076 0.00076 0.00001 2.85339 D26 0.73804 0.00002 -0.00047 0.00054 0.00007 0.73812 D27 -1.31143 -0.00001 -0.00055 0.00050 -0.00006 -1.31149 D28 -1.31567 -0.00000 -0.00065 0.00058 -0.00008 -1.31575 D29 2.85218 0.00001 -0.00037 0.00036 -0.00001 2.85217 D30 0.80271 -0.00002 -0.00045 0.00031 -0.00014 0.80256 D31 0.78020 -0.00000 -0.00085 0.00072 -0.00013 0.78007 D32 -1.33513 0.00001 -0.00056 0.00050 -0.00006 -1.33520 D33 2.89858 -0.00001 -0.00064 0.00045 -0.00019 2.89838 D34 2.90285 -0.00001 -0.00489 0.00479 -0.00010 2.90275 D35 -1.28504 -0.00002 -0.00513 0.00497 -0.00016 -1.28520 D36 0.82601 0.00002 -0.00505 0.00504 -0.00001 0.82600 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.042642 0.001800 NO RMS Displacement 0.008823 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599195 0.000000 3 O 1.473835 2.577263 0.000000 4 C 2.672803 1.449900 3.929941 0.000000 5 O 1.613632 2.475282 2.654541 3.009379 0.000000 6 O 1.626252 2.578383 2.604098 3.067470 2.508559 7 C 3.917442 2.380952 4.920550 1.526814 4.415292 8 O 4.193641 2.750001 4.934314 2.417443 5.126168 9 O 6.282372 4.754232 7.290916 3.720051 6.590362 10 C 5.158836 3.747052 6.309864 2.511781 5.427109 11 H 2.995064 2.081020 4.322423 1.094488 2.716211 12 H 2.868595 2.081874 4.202493 1.095076 3.306623 13 H 2.169084 3.356484 2.851460 3.950185 0.971476 14 H 2.153746 3.093572 2.626548 3.743823 3.324568 15 H 4.213607 2.644876 5.059071 2.147971 4.570283 16 H 3.684823 2.325645 4.193954 2.546610 4.797752 17 H 7.062578 5.581687 8.132944 4.440289 7.326069 18 H 5.252262 3.989520 6.525497 2.615228 5.188753 19 H 5.370160 4.097784 6.548168 2.858014 5.776588 6 7 8 9 10 6 O 0.000000 7 C 4.383259 0.000000 8 O 4.496766 1.417317 0.000000 9 O 6.624548 2.383134 2.916961 0.000000 10 C 5.342998 1.522432 2.381467 1.418510 0.000000 11 H 3.514585 2.185080 3.373609 3.991627 2.819621 12 H 2.634473 2.172543 2.703553 4.112879 2.757365 13 H 2.820128 5.377355 6.036048 7.553432 6.369309 14 H 0.972099 4.885376 4.724071 7.123097 5.899313 15 H 5.018318 1.101505 2.082518 2.493970 2.136569 16 H 4.183334 1.932215 0.971176 3.748455 3.217426 17 H 7.258132 3.215411 3.664791 0.968472 1.948975 18 H 5.439526 2.155830 3.318486 2.088188 1.103664 19 H 5.230073 2.137583 2.503438 2.094601 1.100346 11 12 13 14 15 11 H 0.000000 12 H 1.792189 0.000000 13 H 3.642667 4.134065 0.000000 14 H 4.346770 3.276955 3.536141 0.000000 15 H 2.468906 3.067596 5.535147 5.545960 0.000000 16 H 3.531828 2.947382 5.663755 4.315455 2.315248 17 H 4.665300 4.671766 8.274613 7.756993 3.440170 18 H 2.485107 2.870597 6.094779 6.134116 2.575491 19 H 3.345730 2.674620 6.674010 5.696953 3.029182 16 17 18 19 16 H 0.000000 17 H 4.562634 0.000000 18 H 4.043438 2.418870 0.000000 19 H 3.415037 2.268102 1.784102 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023054 -0.058274 -0.099151 2 8 0 0.479171 -0.276980 -0.454140 3 8 0 2.922603 -1.058602 -0.701104 4 6 0 -0.573189 0.537086 0.122094 5 8 0 2.210398 1.491336 -0.508318 6 8 0 2.106870 0.022912 1.522909 7 6 0 -1.890023 -0.128728 -0.270081 8 8 0 -1.914987 -1.472999 0.178358 9 8 0 -4.249654 0.198959 -0.334038 10 6 0 -3.073780 0.600408 0.350307 11 1 0 -0.495231 1.553260 -0.276927 12 1 0 -0.454450 0.554452 1.210574 13 1 0 3.137439 1.772216 -0.434382 14 1 0 2.446714 -0.818780 1.870815 15 1 0 -1.995775 -0.077479 -1.365299 16 1 0 -1.156333 -1.915898 -0.235730 17 1 0 -5.012669 0.485302 0.189176 18 1 0 -2.916325 1.689575 0.266651 19 1 0 -3.112437 0.341870 1.419149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8327084 0.4788467 0.4593546 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8748210213 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -912.479825556 A.U. after 10 cycles Convg = 0.3717D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000294722 RMS 0.000051461 Step number 55 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 8.50D-02 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00001 0.00099 0.00156 0.00251 0.00262 Eigenvalues --- 0.00350 0.00700 0.02588 0.04652 0.05068 Eigenvalues --- 0.05366 0.05553 0.06070 0.06223 0.07205 Eigenvalues --- 0.10474 0.11224 0.11412 0.11758 0.13534 Eigenvalues --- 0.13769 0.14073 0.14947 0.16361 0.16440 Eigenvalues --- 0.16646 0.17508 0.18603 0.19120 0.21196 Eigenvalues --- 0.22231 0.22685 0.24913 0.28316 0.30108 Eigenvalues --- 0.34050 0.34288 0.34462 0.34619 0.34830 Eigenvalues --- 0.40660 0.41538 0.44083 0.44553 0.50843 Eigenvalues --- 0.51231 0.54710 0.63874 0.76727 0.96112 Eigenvalues --- 1.005521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.17986 0.04664 -0.37746 0.26489 -0.03439 DIIS coeff's: -0.12519 0.12639 -0.00102 0.00183 0.04924 DIIS coeff's: -0.05391 -0.09401 0.01713 Cosine: 0.872 > 0.500 Length: 1.556 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00313825 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02204 -0.00018 -0.00007 -0.00009 -0.00016 3.02188 R2 2.78515 -0.00003 -0.00012 0.00003 -0.00009 2.78506 R3 3.04932 0.00008 -0.00017 0.00009 -0.00008 3.04924 R4 3.07317 -0.00029 -0.00030 -0.00028 -0.00059 3.07258 R5 2.73991 0.00012 0.00017 0.00023 0.00040 2.74032 R6 2.88526 -0.00001 -0.00001 -0.00001 -0.00002 2.88524 R7 2.06828 -0.00001 -0.00003 -0.00002 -0.00005 2.06823 R8 2.06939 -0.00000 0.00001 -0.00003 -0.00002 2.06938 R9 1.83582 -0.00012 -0.00010 -0.00009 -0.00019 1.83563 R10 1.83700 -0.00015 -0.00025 -0.00006 -0.00032 1.83669 R11 2.67834 0.00003 0.00008 -0.00003 0.00005 2.67839 R12 2.87698 -0.00001 0.00004 -0.00004 -0.00000 2.87698 R13 2.08154 -0.00001 -0.00002 -0.00002 -0.00004 2.08151 R14 1.83526 -0.00000 -0.00002 -0.00000 -0.00002 1.83524 R15 2.68059 0.00001 0.00013 -0.00006 0.00007 2.68066 R16 1.83015 0.00000 0.00004 -0.00005 -0.00002 1.83013 R17 2.08562 0.00001 0.00004 -0.00006 -0.00003 2.08559 R18 2.07935 -0.00001 -0.00001 0.00001 -0.00000 2.07935 A1 1.98860 -0.00001 0.00013 0.00001 0.00015 1.98874 A2 1.75904 -0.00001 -0.00097 0.00004 -0.00093 1.75811 A3 1.85250 0.00003 0.00037 0.00010 0.00046 1.85296 A4 2.06846 0.00001 0.00074 -0.00010 0.00064 2.06909 A5 1.99303 -0.00002 -0.00055 -0.00007 -0.00061 1.99242 A6 1.77112 0.00000 0.00023 0.00006 0.00030 1.77142 A7 2.13614 -0.00004 0.00006 -0.00025 -0.00019 2.13595 A8 1.85362 -0.00001 -0.00014 -0.00001 -0.00015 1.85347 A9 1.90149 -0.00001 -0.00024 0.00016 -0.00009 1.90140 A10 1.90206 0.00001 -0.00012 -0.00011 -0.00022 1.90184 A11 1.95268 0.00002 0.00021 0.00009 0.00030 1.95297 A12 1.93451 -0.00001 0.00012 -0.00013 -0.00001 1.93450 A13 1.91764 0.00000 0.00014 -0.00000 0.00014 1.91778 A14 1.94889 0.00002 0.00133 -0.00009 0.00124 1.95013 A15 1.90897 -0.00004 0.00039 -0.00030 0.00009 1.90906 A16 1.92573 -0.00002 -0.00001 -0.00005 -0.00006 1.92567 A17 1.93595 0.00004 0.00006 0.00018 0.00024 1.93618 A18 1.89432 -0.00001 -0.00004 -0.00004 -0.00008 1.89424 A19 1.88769 -0.00000 -0.00003 -0.00007 -0.00009 1.88760 A20 1.93588 0.00001 0.00012 -0.00012 -0.00000 1.93588 A21 1.88414 -0.00001 -0.00010 0.00010 0.00000 1.88414 A22 1.85863 0.00002 0.00010 -0.00007 0.00003 1.85866 A23 1.88471 -0.00001 0.00014 -0.00022 -0.00008 1.88463 A24 1.88853 -0.00007 -0.00006 -0.00008 -0.00014 1.88838 A25 1.90797 0.00003 0.00012 0.00001 0.00013 1.90810 A26 1.88664 0.00001 -0.00008 0.00013 0.00005 1.88669 A27 1.94012 0.00001 0.00014 -0.00027 -0.00014 1.93998 A28 1.95305 0.00002 -0.00008 0.00016 0.00008 1.95312 A29 1.88653 -0.00001 -0.00003 0.00006 0.00003 1.88656 D1 3.05734 0.00008 0.00025 0.00166 0.00191 3.05925 D2 -0.99107 0.00008 0.00056 0.00156 0.00212 -0.98894 D3 0.84898 0.00009 0.00058 0.00167 0.00225 0.85123 D4 -3.04402 0.00001 -0.01257 -0.00046 -0.01302 -3.05705 D5 -0.86239 -0.00001 -0.01270 -0.00048 -0.01318 -0.87557 D6 1.33477 -0.00003 -0.01275 -0.00059 -0.01333 1.32143 D7 1.80048 -0.00000 0.00305 0.00001 0.00306 1.80354 D8 -0.40520 0.00000 0.00297 -0.00003 0.00294 -0.40226 D9 -2.65142 0.00000 0.00219 0.00010 0.00229 -2.64913 D10 -2.97624 -0.00000 -0.00136 -0.00174 -0.00309 -2.97933 D11 1.20087 -0.00002 -0.00140 -0.00192 -0.00332 1.19755 D12 -0.89139 -0.00002 -0.00136 -0.00195 -0.00331 -0.89469 D13 0.99407 -0.00001 -0.00052 0.00025 -0.00028 0.99380 D14 3.08556 0.00000 -0.00053 0.00025 -0.00028 3.08528 D15 -1.13046 0.00001 -0.00064 0.00046 -0.00018 -1.13065 D16 3.06677 -0.00001 -0.00079 0.00048 -0.00031 3.06646 D17 -1.12493 -0.00001 -0.00079 0.00048 -0.00031 -1.12524 D18 0.94223 0.00000 -0.00090 0.00069 -0.00021 0.94202 D19 -1.06944 -0.00000 -0.00037 0.00045 0.00008 -1.06936 D20 1.02204 0.00000 -0.00037 0.00045 0.00008 1.02212 D21 3.08921 0.00001 -0.00048 0.00066 0.00017 3.08938 D22 -1.02853 0.00001 0.00054 -0.00021 0.00032 -1.02821 D23 3.13428 -0.00002 0.00049 -0.00036 0.00013 3.13440 D24 1.07121 -0.00002 0.00056 -0.00038 0.00018 1.07139 D25 2.85339 0.00000 0.00043 -0.00044 -0.00001 2.85337 D26 0.73812 0.00001 0.00023 -0.00006 0.00016 0.73828 D27 -1.31149 -0.00000 0.00024 -0.00022 0.00002 -1.31146 D28 -1.31575 -0.00000 0.00043 -0.00043 0.00000 -1.31575 D29 2.85217 0.00001 0.00023 -0.00006 0.00018 2.85235 D30 0.80256 -0.00001 0.00025 -0.00021 0.00004 0.80260 D31 0.78007 -0.00000 0.00050 -0.00056 -0.00006 0.78002 D32 -1.33520 0.00001 0.00030 -0.00018 0.00012 -1.33508 D33 2.89838 -0.00001 0.00032 -0.00033 -0.00002 2.89837 D34 2.90275 -0.00001 0.00261 -0.00157 0.00105 2.90379 D35 -1.28520 -0.00001 0.00280 -0.00177 0.00103 -1.28417 D36 0.82600 0.00001 0.00280 -0.00177 0.00103 0.82703 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.017916 0.001800 NO RMS Displacement 0.003144 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599110 0.000000 3 O 1.473789 2.577274 0.000000 4 C 2.672771 1.450112 3.930116 0.000000 5 O 1.613591 2.474233 2.654968 3.006843 0.000000 6 O 1.625940 2.578514 2.603278 3.068816 2.508590 7 C 3.917585 2.380982 4.921081 1.526804 4.412179 8 O 4.194736 2.749727 4.936052 2.417410 5.124421 9 O 6.282364 4.754186 7.291215 3.720120 6.586556 10 C 5.159203 3.747266 6.310540 2.511978 5.423990 11 H 2.993485 2.081123 4.321012 1.094462 2.711575 12 H 2.869578 2.081893 4.203528 1.095067 3.305874 13 H 2.169804 3.356434 2.857175 3.945452 0.971374 14 H 2.153409 3.095000 2.624995 3.747164 3.323990 15 H 4.212858 2.644853 5.058632 2.147888 4.566012 16 H 3.685786 2.325121 4.195689 2.546445 4.796298 17 H 7.062845 5.581764 8.133578 4.440399 7.322343 18 H 5.252443 3.990135 6.525841 2.615688 5.185399 19 H 5.371297 4.098006 6.549679 2.858267 5.774625 6 7 8 9 10 6 O 0.000000 7 C 4.385511 0.000000 8 O 4.500146 1.417346 0.000000 9 O 6.627324 2.383037 2.916769 0.000000 10 C 5.345915 1.522432 2.381408 1.418545 0.000000 11 H 3.514117 2.185260 3.373691 3.992147 2.820239 12 H 2.637204 2.172520 2.703454 4.113081 2.757638 13 H 2.814408 5.373486 6.034210 7.548087 6.363455 14 H 0.971933 4.890598 4.731204 7.129314 5.905386 15 H 5.019492 1.101486 2.082526 2.493797 2.136557 16 H 4.185982 1.932254 0.971166 3.748293 3.217391 17 H 7.261459 3.215402 3.665017 0.968462 1.948946 18 H 5.441969 2.155914 3.318521 2.088111 1.103649 19 H 5.234036 2.137619 2.503410 2.094684 1.100344 11 12 13 14 15 11 H 0.000000 12 H 1.792249 0.000000 13 H 3.635228 4.128574 0.000000 14 H 4.347696 3.281714 3.530639 0.000000 15 H 2.468986 3.067519 5.531917 5.549777 0.000000 16 H 3.531694 2.947056 5.663644 4.321584 2.315346 17 H 4.665692 4.672150 8.268430 7.763991 3.439922 18 H 2.486099 2.871168 6.087649 6.139151 2.575525 19 H 3.346346 2.674989 6.668138 5.704391 3.029191 16 17 18 19 16 H 0.000000 17 H 4.562835 0.000000 18 H 4.043525 2.418335 0.000000 19 H 3.414987 2.268448 1.784110 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023234 -0.058199 -0.099632 2 8 0 0.479176 -0.278890 -0.452240 3 8 0 2.923194 -1.057811 -0.702045 4 6 0 -0.573053 0.536168 0.123363 5 8 0 2.206709 1.491447 -0.510252 6 8 0 2.110072 0.023802 1.521916 7 6 0 -1.890034 -0.129038 -0.269313 8 8 0 -1.915746 -1.473292 0.179229 9 8 0 -4.249450 0.199195 -0.334729 10 6 0 -3.073924 0.600456 0.350396 11 1 0 -0.494028 1.552178 -0.275790 12 1 0 -0.454726 0.553457 1.211882 13 1 0 3.130981 1.778526 -0.427337 14 1 0 2.454138 -0.816165 1.869373 15 1 0 -1.995188 -0.077841 -1.364572 16 1 0 -1.156962 -1.916490 -0.234274 17 1 0 -5.012712 0.486577 0.187537 18 1 0 -2.916322 1.689584 0.266701 19 1 0 -3.113272 0.342024 1.419238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8327469 0.4788282 0.4593216 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8857762297 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479826399 A.U. after 8 cycles Convg = 0.6159D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000132238 RMS 0.000035766 Step number 56 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.84D+00 RLast= 2.44D-02 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00001 0.00095 0.00157 0.00251 0.00263 Eigenvalues --- 0.00347 0.00700 0.01365 0.04649 0.05065 Eigenvalues --- 0.05323 0.05567 0.06058 0.06226 0.07201 Eigenvalues --- 0.10702 0.11188 0.11444 0.12150 0.13579 Eigenvalues --- 0.13760 0.14199 0.14965 0.16337 0.16396 Eigenvalues --- 0.16684 0.17463 0.18630 0.18932 0.21227 Eigenvalues --- 0.22192 0.23623 0.25869 0.28350 0.29818 Eigenvalues --- 0.33958 0.34298 0.34464 0.34577 0.34745 Eigenvalues --- 0.38105 0.41612 0.43677 0.44161 0.50866 Eigenvalues --- 0.51255 0.56591 0.64767 0.76978 0.93061 Eigenvalues --- 1.006651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.015 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.26036 -1.08077 -0.24665 0.01740 0.13778 DIIS coeff's: -0.07157 -0.03505 0.03663 0.01197 -0.00802 DIIS coeff's: 0.05381 -0.07590 Cosine: 0.960 > 0.500 Length: 1.250 GDIIS step was calculated using 12 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00312069 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02188 -0.00013 0.00012 -0.00004 0.00008 3.02196 R2 2.78506 0.00002 -0.00003 0.00004 0.00001 2.78506 R3 3.04924 0.00011 0.00012 0.00015 0.00027 3.04952 R4 3.07258 -0.00009 -0.00078 0.00001 -0.00077 3.07182 R5 2.74032 0.00002 0.00050 0.00006 0.00055 2.74087 R6 2.88524 -0.00002 -0.00004 -0.00007 -0.00012 2.88512 R7 2.06823 -0.00001 -0.00001 -0.00007 -0.00008 2.06816 R8 2.06938 0.00001 -0.00002 0.00003 0.00001 2.06939 R9 1.83563 -0.00004 -0.00017 0.00005 -0.00012 1.83551 R10 1.83669 -0.00000 -0.00030 0.00015 -0.00015 1.83654 R11 2.67839 0.00001 0.00008 0.00002 0.00009 2.67849 R12 2.87698 -0.00001 -0.00006 0.00002 -0.00005 2.87693 R13 2.08151 0.00000 -0.00004 0.00002 -0.00002 2.08149 R14 1.83524 0.00001 -0.00004 0.00001 -0.00002 1.83521 R15 2.68066 -0.00001 0.00006 -0.00001 0.00005 2.68071 R16 1.83013 0.00002 -0.00006 0.00006 0.00001 1.83014 R17 2.08559 0.00002 -0.00006 0.00005 -0.00000 2.08559 R18 2.07935 -0.00001 -0.00002 0.00001 -0.00001 2.07934 A1 1.98874 -0.00008 -0.00004 -0.00009 -0.00012 1.98862 A2 1.75811 0.00011 0.00007 0.00008 0.00016 1.75826 A3 1.85296 0.00003 0.00006 0.00008 0.00014 1.85310 A4 2.06909 0.00000 -0.00015 0.00007 -0.00007 2.06902 A5 1.99242 0.00004 -0.00003 0.00004 0.00001 1.99243 A6 1.77142 -0.00009 0.00011 -0.00019 -0.00008 1.77134 A7 2.13595 -0.00002 -0.00056 -0.00003 -0.00058 2.13536 A8 1.85347 -0.00001 -0.00019 -0.00005 -0.00024 1.85323 A9 1.90140 -0.00000 -0.00019 0.00004 -0.00015 1.90126 A10 1.90184 0.00001 -0.00017 0.00012 -0.00005 1.90179 A11 1.95297 0.00000 0.00042 -0.00009 0.00033 1.95330 A12 1.93450 -0.00000 -0.00005 -0.00002 -0.00006 1.93443 A13 1.91778 0.00000 0.00016 -0.00001 0.00015 1.91793 A14 1.95013 -0.00006 0.00009 -0.00028 -0.00019 1.94994 A15 1.90906 -0.00005 -0.00011 0.00010 -0.00001 1.90905 A16 1.92567 -0.00001 -0.00010 -0.00002 -0.00012 1.92555 A17 1.93618 0.00001 0.00039 -0.00010 0.00029 1.93648 A18 1.89424 -0.00000 -0.00011 -0.00001 -0.00011 1.89412 A19 1.88760 0.00001 -0.00018 0.00009 -0.00009 1.88751 A20 1.93588 -0.00000 -0.00002 0.00004 0.00003 1.93591 A21 1.88414 -0.00000 0.00003 -0.00001 0.00002 1.88416 A22 1.85866 0.00001 0.00002 0.00003 0.00005 1.85871 A23 1.88463 -0.00000 -0.00011 0.00012 0.00001 1.88464 A24 1.88838 -0.00005 -0.00016 0.00000 -0.00016 1.88822 A25 1.90810 0.00001 0.00012 -0.00003 0.00010 1.90820 A26 1.88669 0.00001 0.00007 -0.00004 0.00003 1.88672 A27 1.93998 0.00002 -0.00022 0.00030 0.00008 1.94006 A28 1.95312 0.00001 0.00015 -0.00021 -0.00006 1.95306 A29 1.88656 -0.00001 0.00004 -0.00003 0.00001 1.88657 D1 3.05925 0.00007 0.00346 0.00211 0.00556 3.06481 D2 -0.98894 0.00010 0.00330 0.00221 0.00552 -0.98343 D3 0.85123 0.00005 0.00347 0.00206 0.00553 0.85675 D4 -3.05705 0.00002 0.00388 -0.00128 0.00260 -3.05444 D5 -0.87557 0.00001 0.00381 -0.00128 0.00253 -0.87304 D6 1.32143 -0.00002 0.00376 -0.00133 0.00243 1.32387 D7 1.80354 -0.00005 -0.00146 -0.00062 -0.00208 1.80146 D8 -0.40226 0.00000 -0.00144 -0.00060 -0.00204 -0.40431 D9 -2.64913 0.00004 -0.00132 -0.00058 -0.00190 -2.65103 D10 -2.97933 -0.00000 -0.00121 -0.00010 -0.00131 -2.98065 D11 1.19755 -0.00000 -0.00149 0.00001 -0.00148 1.19607 D12 -0.89469 -0.00001 -0.00146 -0.00009 -0.00155 -0.89624 D13 0.99380 -0.00000 0.00016 0.00057 0.00073 0.99453 D14 3.08528 0.00001 0.00012 0.00061 0.00073 3.08601 D15 -1.13065 0.00001 0.00032 0.00053 0.00085 -1.12980 D16 3.06646 -0.00001 0.00004 0.00054 0.00058 3.06704 D17 -1.12524 0.00000 -0.00001 0.00058 0.00058 -1.12467 D18 0.94202 0.00000 0.00019 0.00050 0.00070 0.94271 D19 -1.06936 -0.00001 0.00051 0.00046 0.00097 -1.06840 D20 1.02212 0.00000 0.00046 0.00050 0.00096 1.02308 D21 3.08938 0.00000 0.00066 0.00042 0.00108 3.09046 D22 -1.02821 -0.00000 -0.00075 -0.00078 -0.00153 -1.02974 D23 3.13440 -0.00001 -0.00105 -0.00071 -0.00175 3.13265 D24 1.07139 -0.00001 -0.00096 -0.00077 -0.00173 1.06966 D25 2.85337 0.00001 0.00018 0.00020 0.00038 2.85375 D26 0.73828 0.00000 0.00047 -0.00015 0.00032 0.73860 D27 -1.31146 -0.00000 0.00031 -0.00008 0.00023 -1.31123 D28 -1.31575 0.00000 0.00017 0.00018 0.00035 -1.31540 D29 2.85235 -0.00000 0.00046 -0.00018 0.00029 2.85263 D30 0.80260 -0.00001 0.00030 -0.00010 0.00020 0.80280 D31 0.78002 0.00001 0.00007 0.00027 0.00034 0.78035 D32 -1.33508 0.00000 0.00036 -0.00008 0.00028 -1.33480 D33 2.89837 -0.00000 0.00019 -0.00001 0.00019 2.89856 D34 2.90379 -0.00001 -0.00179 0.00135 -0.00044 2.90335 D35 -1.28417 -0.00001 -0.00188 0.00151 -0.00037 -1.28453 D36 0.82703 0.00001 -0.00187 0.00153 -0.00034 0.82670 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010992 0.001800 NO RMS Displacement 0.003121 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599153 0.000000 3 O 1.473793 2.577215 0.000000 4 C 2.672634 1.450404 3.930297 0.000000 5 O 1.613734 2.474538 2.655039 3.003765 0.000000 6 O 1.625535 2.578359 2.602942 3.070967 2.508306 7 C 3.917515 2.380943 4.921675 1.526741 4.410019 8 O 4.195364 2.749844 4.939139 2.417295 5.123135 9 O 6.282177 4.753978 7.291395 3.720199 6.583824 10 C 5.159396 3.747492 6.311446 2.512159 5.420541 11 H 2.992447 2.081237 4.318896 1.094421 2.707376 12 H 2.869813 2.082113 4.205271 1.095072 3.301468 13 H 2.169765 3.356484 2.856264 3.943097 0.971312 14 H 2.152981 3.093873 2.624966 3.749182 3.324086 15 H 4.211977 2.644190 5.057059 2.147742 4.564848 16 H 3.687364 2.325868 4.199700 2.547042 4.797101 17 H 7.062892 5.581719 8.134222 4.440578 7.319201 18 H 5.252627 3.990608 6.525843 2.616193 5.181473 19 H 5.372062 4.098532 6.552317 2.858397 5.770593 6 7 8 9 10 6 O 0.000000 7 C 4.386605 0.000000 8 O 4.499515 1.417394 0.000000 9 O 6.629289 2.382902 2.916344 0.000000 10 C 5.348782 1.522407 2.381348 1.418573 0.000000 11 H 3.517096 2.185406 3.373742 3.992614 2.820468 12 H 2.640135 2.172424 2.702824 4.113487 2.758268 13 H 2.815226 5.371598 6.033295 7.545598 6.360597 14 H 0.971855 4.891350 4.730342 7.131095 5.908578 15 H 5.019861 1.101477 2.082579 2.493755 2.136540 16 H 4.185192 1.932325 0.971154 3.747332 3.217350 17 H 7.264057 3.215265 3.664452 0.968466 1.948983 18 H 5.446336 2.155962 3.318568 2.088191 1.103647 19 H 5.237212 2.137615 2.503418 2.094661 1.100337 11 12 13 14 15 11 H 0.000000 12 H 1.792316 0.000000 13 H 3.631623 4.125583 0.000000 14 H 4.350238 3.285618 3.532033 0.000000 15 H 2.469329 3.067397 5.530384 5.548999 0.000000 16 H 3.532332 2.947282 5.664580 4.319904 2.314813 17 H 4.666256 4.672739 8.265701 7.766755 3.439909 18 H 2.486596 2.872491 6.084321 6.143842 2.575474 19 H 3.346272 2.675520 6.665088 5.708751 3.029200 16 17 18 19 16 H 0.000000 17 H 4.561855 0.000000 18 H 4.043744 2.418573 0.000000 19 H 3.415331 2.268326 1.784110 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023301 -0.057734 -0.100098 2 8 0 0.479183 -0.279501 -0.451965 3 8 0 2.924214 -1.052819 -0.708561 4 6 0 -0.572916 0.535806 0.124258 5 8 0 2.203755 1.494349 -0.503352 6 8 0 2.112123 0.016528 1.521308 7 6 0 -1.889930 -0.128927 -0.268864 8 8 0 -1.916149 -1.473161 0.179861 9 8 0 -4.249212 0.199062 -0.335456 10 6 0 -3.074059 0.600742 0.350121 11 1 0 -0.493298 1.551963 -0.274294 12 1 0 -0.454616 0.552233 1.212798 13 1 0 3.128026 1.781743 -0.422260 14 1 0 2.456352 -0.825110 1.864317 15 1 0 -1.994466 -0.077831 -1.364178 16 1 0 -1.158167 -1.917003 -0.234394 17 1 0 -5.012781 0.486185 0.186511 18 1 0 -2.916520 1.689860 0.266205 19 1 0 -3.113927 0.342590 1.419004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8331016 0.4788210 0.4593150 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8936822714 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479827662 A.U. after 8 cycles Convg = 0.4171D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000145076 RMS 0.000035553 Step number 57 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D+00 RLast= 1.21D-02 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00002 0.00100 0.00161 0.00252 0.00260 Eigenvalues --- 0.00324 0.00681 0.00758 0.04651 0.05066 Eigenvalues --- 0.05380 0.05572 0.06060 0.06232 0.07206 Eigenvalues --- 0.10559 0.11206 0.11421 0.11710 0.13572 Eigenvalues --- 0.13790 0.14131 0.14957 0.16248 0.16414 Eigenvalues --- 0.16685 0.17569 0.18324 0.18924 0.21748 Eigenvalues --- 0.22164 0.23787 0.24297 0.28303 0.29714 Eigenvalues --- 0.33817 0.34296 0.34460 0.34535 0.34684 Eigenvalues --- 0.37631 0.42016 0.44245 0.44533 0.50987 Eigenvalues --- 0.51290 0.59479 0.71058 0.77532 0.98989 Eigenvalues --- 1.008361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.347 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.34125 -1.82498 0.05032 0.28483 0.23175 DIIS coeff's: -0.06490 -0.01864 -0.13935 0.14528 0.04283 DIIS coeff's: -0.01867 -0.04334 0.01362 Cosine: 0.954 > 0.500 Length: 1.255 GDIIS step was calculated using 13 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00328418 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02196 -0.00014 -0.00002 -0.00024 -0.00025 3.02171 R2 2.78506 0.00003 0.00009 -0.00003 0.00006 2.78512 R3 3.04952 0.00004 0.00039 -0.00002 0.00037 3.04989 R4 3.07182 0.00015 -0.00039 0.00015 -0.00024 3.07158 R5 2.74087 -0.00008 0.00038 -0.00019 0.00019 2.74105 R6 2.88512 0.00000 -0.00009 0.00006 -0.00003 2.88509 R7 2.06816 -0.00000 -0.00011 0.00005 -0.00006 2.06810 R8 2.06939 0.00001 0.00001 0.00003 0.00004 2.06943 R9 1.83551 0.00001 -0.00002 0.00001 -0.00002 1.83550 R10 1.83654 0.00007 0.00011 -0.00002 0.00009 1.83663 R11 2.67849 -0.00001 0.00005 -0.00005 0.00000 2.67849 R12 2.87693 -0.00000 -0.00006 0.00005 -0.00001 2.87692 R13 2.08149 0.00001 0.00002 -0.00001 0.00001 2.08150 R14 1.83521 0.00001 0.00002 -0.00004 -0.00002 1.83520 R15 2.68071 -0.00002 -0.00003 0.00001 -0.00002 2.68069 R16 1.83014 0.00001 0.00001 -0.00001 0.00000 1.83014 R17 2.08559 0.00002 0.00001 0.00000 0.00002 2.08561 R18 2.07934 -0.00001 -0.00001 -0.00001 -0.00002 2.07932 A1 1.98862 -0.00007 -0.00020 -0.00014 -0.00034 1.98828 A2 1.75826 0.00011 0.00064 0.00004 0.00068 1.75894 A3 1.85310 0.00002 -0.00003 0.00008 0.00005 1.85316 A4 2.06902 -0.00000 -0.00032 0.00007 -0.00025 2.06877 A5 1.99243 0.00005 0.00029 0.00006 0.00035 1.99278 A6 1.77134 -0.00009 -0.00035 -0.00010 -0.00045 1.77090 A7 2.13536 0.00003 -0.00042 0.00030 -0.00012 2.13524 A8 1.85323 0.00002 -0.00005 0.00007 0.00002 1.85325 A9 1.90126 -0.00000 0.00017 -0.00017 -0.00001 1.90125 A10 1.90179 -0.00000 -0.00006 -0.00010 -0.00017 1.90162 A11 1.95330 -0.00002 -0.00002 0.00006 0.00004 1.95334 A12 1.93443 -0.00000 -0.00005 0.00009 0.00004 1.93447 A13 1.91793 0.00000 0.00002 0.00004 0.00006 1.91799 A14 1.94994 -0.00006 -0.00091 0.00015 -0.00077 1.94917 A15 1.90905 -0.00001 -0.00017 0.00031 0.00014 1.90919 A16 1.92555 0.00001 -0.00002 0.00006 0.00005 1.92560 A17 1.93648 -0.00002 0.00007 0.00000 0.00007 1.93655 A18 1.89412 0.00001 -0.00006 0.00000 -0.00006 1.89407 A19 1.88751 0.00002 0.00006 -0.00010 -0.00004 1.88747 A20 1.93591 -0.00001 -0.00008 0.00005 -0.00003 1.93588 A21 1.88416 0.00000 0.00002 -0.00001 0.00001 1.88417 A22 1.85871 0.00000 0.00007 -0.00007 0.00001 1.85872 A23 1.88464 -0.00000 -0.00001 0.00004 0.00003 1.88468 A24 1.88822 -0.00003 -0.00008 0.00002 -0.00006 1.88817 A25 1.90820 0.00000 -0.00001 -0.00001 -0.00002 1.90818 A26 1.88672 0.00000 0.00001 0.00005 0.00006 1.88678 A27 1.94006 0.00001 0.00014 -0.00015 -0.00002 1.94005 A28 1.95306 0.00001 -0.00008 0.00014 0.00005 1.95311 A29 1.88657 -0.00000 0.00003 -0.00004 -0.00001 1.88657 D1 3.06481 0.00005 0.00522 0.00123 0.00645 3.07126 D2 -0.98343 0.00008 0.00516 0.00126 0.00642 -0.97701 D3 0.85675 0.00002 0.00500 0.00119 0.00619 0.86294 D4 -3.05444 0.00001 0.00512 0.00002 0.00513 -3.04931 D5 -0.87304 0.00000 0.00517 -0.00010 0.00507 -0.86797 D6 1.32387 -0.00001 0.00505 -0.00005 0.00500 1.32887 D7 1.80146 -0.00004 -0.00175 -0.00058 -0.00233 1.79913 D8 -0.40431 0.00000 -0.00167 -0.00050 -0.00217 -0.40647 D9 -2.65103 0.00005 -0.00119 -0.00055 -0.00174 -2.65277 D10 -2.98065 -0.00001 -0.00523 0.00003 -0.00520 -2.98585 D11 1.19607 -0.00000 -0.00527 0.00001 -0.00526 1.19081 D12 -0.89624 -0.00000 -0.00535 0.00012 -0.00523 -0.90147 D13 0.99453 -0.00000 0.00034 -0.00020 0.00014 0.99466 D14 3.08601 0.00001 0.00045 -0.00029 0.00016 3.08617 D15 -1.12980 0.00000 0.00048 -0.00030 0.00018 -1.12962 D16 3.06704 -0.00000 0.00050 -0.00034 0.00016 3.06720 D17 -1.12467 0.00001 0.00061 -0.00042 0.00019 -1.12448 D18 0.94271 0.00000 0.00064 -0.00044 0.00021 0.94292 D19 -1.06840 -0.00001 0.00047 -0.00017 0.00030 -1.06810 D20 1.02308 -0.00000 0.00059 -0.00026 0.00033 1.02341 D21 3.09046 -0.00001 0.00062 -0.00027 0.00034 3.09081 D22 -1.02974 -0.00001 -0.00096 -0.00018 -0.00114 -1.03088 D23 3.13265 0.00000 -0.00107 -0.00016 -0.00123 3.13142 D24 1.06966 -0.00000 -0.00109 -0.00011 -0.00120 1.06846 D25 2.85375 -0.00000 0.00007 -0.00035 -0.00028 2.85348 D26 0.73860 -0.00000 -0.00004 -0.00017 -0.00021 0.73839 D27 -1.31123 -0.00000 -0.00007 -0.00014 -0.00022 -1.31145 D28 -1.31540 0.00000 0.00013 -0.00033 -0.00020 -1.31560 D29 2.85263 0.00000 0.00002 -0.00015 -0.00013 2.85250 D30 0.80280 -0.00000 -0.00001 -0.00013 -0.00014 0.80266 D31 0.78035 0.00000 0.00009 -0.00034 -0.00025 0.78010 D32 -1.33480 0.00000 -0.00002 -0.00016 -0.00018 -1.33499 D33 2.89856 -0.00000 -0.00006 -0.00014 -0.00019 2.89836 D34 2.90335 -0.00000 -0.00112 -0.00007 -0.00120 2.90216 D35 -1.28453 -0.00001 -0.00110 -0.00016 -0.00127 -1.28580 D36 0.82670 0.00000 -0.00103 -0.00023 -0.00126 0.82544 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010688 0.001800 NO RMS Displacement 0.003286 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599020 0.000000 3 O 1.473824 2.576842 0.000000 4 C 2.672512 1.450502 3.930253 0.000000 5 O 1.613931 2.475281 2.655039 3.001120 0.000000 6 O 1.625408 2.578203 2.603154 3.073697 2.507903 7 C 3.917828 2.381025 4.922318 1.526725 4.407340 8 O 4.197823 2.750026 4.943438 2.417322 5.122742 9 O 6.282167 4.753957 7.291646 3.720135 6.579553 10 C 5.159781 3.747619 6.312306 2.512202 5.416546 11 H 2.990014 2.081293 4.315618 1.094389 2.701893 12 H 2.871534 2.082095 4.207943 1.095094 3.299822 13 H 2.169423 3.356606 2.853975 3.941692 0.971303 14 H 2.152997 3.092805 2.625822 3.751794 3.324241 15 H 4.210720 2.644119 5.055008 2.147689 4.561510 16 H 3.690729 2.326595 4.204912 2.547596 4.798593 17 H 7.063169 5.581702 8.134932 4.440605 7.314930 18 H 5.251858 3.990663 6.524894 2.616164 5.175998 19 H 5.373941 4.098844 6.555587 2.858600 5.767674 6 7 8 9 10 6 O 0.000000 7 C 4.390101 0.000000 8 O 4.503999 1.417396 0.000000 9 O 6.633780 2.382838 2.916361 0.000000 10 C 5.353629 1.522401 2.381311 1.418561 0.000000 11 H 3.518243 2.185399 3.373756 3.992467 2.820459 12 H 2.645181 2.172455 2.702769 4.113684 2.758518 13 H 2.816759 5.369517 6.033722 7.541968 6.357954 14 H 0.971902 4.895117 4.735473 7.136486 5.914302 15 H 5.021711 1.101480 2.082564 2.493586 2.136545 16 H 4.189385 1.932325 0.971144 3.746907 3.217311 17 H 7.269136 3.215112 3.663930 0.968467 1.948996 18 H 5.450444 2.155948 3.318523 2.088177 1.103656 19 H 5.243668 2.137646 2.503362 2.094680 1.100329 11 12 13 14 15 11 H 0.000000 12 H 1.792346 0.000000 13 H 3.627273 4.126591 0.000000 14 H 4.351241 3.290917 3.533939 0.000000 15 H 2.469358 3.067403 5.526397 5.550685 0.000000 16 H 3.532762 2.947935 5.666289 4.324250 2.314360 17 H 4.666446 4.672947 8.262492 7.772934 3.439847 18 H 2.486525 2.872687 6.080226 6.148712 2.575542 19 H 3.346391 2.675959 6.664433 5.716614 3.029209 16 17 18 19 16 H 0.000000 17 H 4.561036 0.000000 18 H 4.043788 2.419058 0.000000 19 H 3.415535 2.268002 1.784105 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023511 -0.057294 -0.100622 2 8 0 0.479149 -0.282271 -0.448756 3 8 0 2.925015 -1.048619 -0.714400 4 6 0 -0.572858 0.533933 0.126613 5 8 0 2.199774 1.496444 -0.500129 6 8 0 2.116663 0.013395 1.520573 7 6 0 -1.890078 -0.129538 -0.267883 8 8 0 -1.918080 -1.473776 0.180729 9 8 0 -4.248889 0.200781 -0.337293 10 6 0 -3.074219 0.601166 0.349844 11 1 0 -0.491907 1.550066 -0.271643 12 1 0 -0.455474 0.549946 1.215280 13 1 0 3.124597 1.783603 -0.424822 14 1 0 2.462073 -0.828887 1.860934 15 1 0 -1.993370 -0.078306 -1.363313 16 1 0 -1.160721 -1.918600 -0.233589 17 1 0 -5.012846 0.487548 0.184305 18 1 0 -2.915498 1.690150 0.266307 19 1 0 -3.115650 0.342884 1.418628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8325696 0.4787084 0.4592101 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8602349379 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479828489 A.U. after 8 cycles Convg = 0.5429D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000205065 RMS 0.000029143 Step number 58 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 1.75D-02 DXMaxT set to 3.80D-01 Eigenvalues --- 0.00002 0.00111 0.00163 0.00247 0.00258 Eigenvalues --- 0.00311 0.00582 0.00709 0.04652 0.05082 Eigenvalues --- 0.05391 0.05586 0.06065 0.06237 0.07207 Eigenvalues --- 0.10242 0.11232 0.11432 0.11616 0.13526 Eigenvalues --- 0.13838 0.14126 0.14941 0.16273 0.16415 Eigenvalues --- 0.16693 0.17597 0.17923 0.18985 0.21585 Eigenvalues --- 0.22276 0.22630 0.24443 0.28294 0.29803 Eigenvalues --- 0.33906 0.34296 0.34464 0.34544 0.34693 Eigenvalues --- 0.38117 0.41892 0.44177 0.44705 0.50986 Eigenvalues --- 0.51289 0.59035 0.67460 0.76866 1.00440 Eigenvalues --- 1.054311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.41580 -0.34109 -0.60558 0.42965 0.12065 DIIS coeff's: -0.01626 -0.01801 0.11795 -0.25961 0.21640 DIIS coeff's: -0.06201 0.04360 0.15757 -0.07302 -0.13130 DIIS coeff's: 0.00526 Cosine: 0.514 > 0.500 Length: 2.375 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00297749 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02171 -0.00006 -0.00039 0.00004 -0.00034 3.02137 R2 2.78512 -0.00000 0.00001 -0.00003 -0.00002 2.78510 R3 3.04989 -0.00006 0.00010 -0.00003 0.00006 3.04995 R4 3.07158 0.00021 0.00040 0.00011 0.00051 3.07208 R5 2.74105 -0.00011 -0.00011 -0.00008 -0.00020 2.74086 R6 2.88509 -0.00000 0.00001 -0.00002 -0.00000 2.88509 R7 2.06810 0.00000 -0.00005 0.00003 -0.00002 2.06807 R8 2.06943 0.00001 0.00002 0.00001 0.00003 2.06946 R9 1.83550 0.00003 0.00007 0.00001 0.00007 1.83557 R10 1.83663 0.00003 0.00016 -0.00006 0.00010 1.83673 R11 2.67849 0.00000 -0.00001 0.00001 0.00000 2.67849 R12 2.87692 0.00000 -0.00001 0.00005 0.00004 2.87696 R13 2.08150 0.00000 0.00002 -0.00002 0.00000 2.08150 R14 1.83520 0.00001 0.00001 0.00000 0.00001 1.83520 R15 2.68069 -0.00001 -0.00003 -0.00001 -0.00004 2.68065 R16 1.83014 0.00001 0.00002 -0.00001 0.00001 1.83015 R17 2.08561 0.00001 0.00003 -0.00000 0.00003 2.08564 R18 2.07932 -0.00001 0.00000 -0.00000 -0.00000 2.07932 A1 1.98828 -0.00001 -0.00003 0.00003 0.00001 1.98829 A2 1.75894 0.00003 -0.00064 0.00005 -0.00059 1.75836 A3 1.85316 -0.00001 0.00050 -0.00007 0.00043 1.85358 A4 2.06877 -0.00000 0.00071 0.00000 0.00072 2.06948 A5 1.99278 0.00002 -0.00044 -0.00003 -0.00047 1.99231 A6 1.77090 -0.00002 -0.00014 0.00001 -0.00011 1.77078 A7 2.13524 0.00004 0.00028 0.00008 0.00036 2.13560 A8 1.85325 0.00000 0.00009 -0.00001 0.00008 1.85333 A9 1.90125 0.00001 0.00002 0.00008 0.00010 1.90135 A10 1.90162 0.00001 -0.00001 0.00007 0.00006 1.90168 A11 1.95334 -0.00002 -0.00011 -0.00002 -0.00013 1.95321 A12 1.93447 -0.00000 0.00002 -0.00009 -0.00006 1.93441 A13 1.91799 0.00000 -0.00001 -0.00003 -0.00003 1.91796 A14 1.94917 -0.00002 0.00032 0.00023 0.00055 1.94972 A15 1.90919 -0.00000 -0.00012 -0.00007 -0.00019 1.90900 A16 1.92560 0.00000 0.00009 -0.00000 0.00009 1.92568 A17 1.93655 -0.00002 -0.00014 0.00002 -0.00012 1.93642 A18 1.89407 0.00001 0.00003 -0.00006 -0.00003 1.89403 A19 1.88747 0.00002 0.00005 0.00005 0.00011 1.88757 A20 1.93588 -0.00001 -0.00002 -0.00000 -0.00002 1.93586 A21 1.88417 0.00000 -0.00001 -0.00001 -0.00002 1.88414 A22 1.85872 0.00002 0.00002 0.00011 0.00014 1.85886 A23 1.88468 -0.00000 0.00005 -0.00006 -0.00001 1.88467 A24 1.88817 -0.00001 0.00003 -0.00002 0.00000 1.88817 A25 1.90818 0.00001 -0.00008 0.00010 0.00002 1.90819 A26 1.88678 -0.00000 -0.00000 -0.00003 -0.00003 1.88675 A27 1.94005 0.00001 0.00010 -0.00005 0.00005 1.94010 A28 1.95311 0.00000 -0.00003 0.00001 -0.00003 1.95309 A29 1.88657 -0.00000 -0.00001 0.00000 -0.00001 1.88655 D1 3.07126 0.00002 0.00076 0.00045 0.00121 3.07247 D2 -0.97701 0.00003 0.00117 0.00051 0.00169 -0.97532 D3 0.86294 0.00001 0.00097 0.00052 0.00148 0.86442 D4 -3.04931 -0.00001 -0.01417 0.00005 -0.01411 -3.06343 D5 -0.86797 -0.00000 -0.01426 0.00013 -0.01413 -0.88210 D6 1.32887 0.00000 -0.01448 0.00011 -0.01437 1.31450 D7 1.79913 -0.00001 0.00233 -0.00011 0.00222 1.80135 D8 -0.40647 0.00000 0.00227 -0.00008 0.00220 -0.40427 D9 -2.65277 0.00001 0.00175 -0.00008 0.00167 -2.65110 D10 -2.98585 0.00000 -0.00002 -0.00012 -0.00015 -2.98600 D11 1.19081 0.00001 0.00005 -0.00014 -0.00009 1.19071 D12 -0.90147 0.00000 0.00005 -0.00020 -0.00015 -0.90162 D13 0.99466 -0.00000 0.00005 0.00022 0.00027 0.99493 D14 3.08617 0.00001 0.00008 0.00030 0.00038 3.08655 D15 -1.12962 0.00000 -0.00000 0.00026 0.00026 -1.12936 D16 3.06720 0.00000 0.00007 0.00030 0.00037 3.06758 D17 -1.12448 0.00001 0.00010 0.00038 0.00048 -1.12399 D18 0.94292 0.00001 0.00002 0.00035 0.00036 0.94328 D19 -1.06810 -0.00001 -0.00000 0.00019 0.00019 -1.06791 D20 1.02341 0.00000 0.00003 0.00027 0.00030 1.02371 D21 3.09081 -0.00001 -0.00005 0.00023 0.00018 3.09099 D22 -1.03088 -0.00000 -0.00069 0.00044 -0.00025 -1.03113 D23 3.13142 0.00001 -0.00060 0.00038 -0.00022 3.13119 D24 1.06846 0.00000 -0.00061 0.00036 -0.00025 1.06821 D25 2.85348 0.00000 0.00014 -0.00011 0.00003 2.85351 D26 0.73839 -0.00000 0.00005 -0.00009 -0.00004 0.73835 D27 -1.31145 -0.00000 0.00012 -0.00013 -0.00001 -1.31146 D28 -1.31560 0.00000 0.00020 -0.00006 0.00013 -1.31546 D29 2.85250 -0.00000 0.00011 -0.00004 0.00006 2.85256 D30 0.80266 -0.00000 0.00017 -0.00009 0.00009 0.80275 D31 0.78010 0.00001 0.00020 -0.00004 0.00016 0.78026 D32 -1.33499 0.00000 0.00011 -0.00002 0.00009 -1.33490 D33 2.89836 -0.00000 0.00018 -0.00007 0.00011 2.89847 D34 2.90216 -0.00001 0.00047 -0.00050 -0.00003 2.90213 D35 -1.28580 -0.00000 0.00045 -0.00043 0.00002 -1.28578 D36 0.82544 0.00000 0.00048 -0.00045 0.00003 0.82547 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.017460 0.001800 NO RMS Displacement 0.002980 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598838 0.000000 3 O 1.473813 2.576686 0.000000 4 C 2.672525 1.450398 3.930199 0.000000 5 O 1.613964 2.474567 2.655621 2.999597 0.000000 6 O 1.625676 2.578687 2.602983 3.075259 2.508019 7 C 3.917764 2.381012 4.922162 1.526724 4.406101 8 O 4.197999 2.750309 4.943928 2.417394 5.121873 9 O 6.282075 4.753916 7.291422 3.720066 6.578023 10 C 5.159741 3.747537 6.312241 2.512111 5.414741 11 H 2.990163 2.081268 4.315389 1.094376 2.700437 12 H 2.871802 2.082059 4.208482 1.095111 3.298014 13 H 2.169848 3.356713 2.859646 3.937815 0.971342 14 H 2.153145 3.094183 2.624947 3.754729 3.323983 15 H 4.210415 2.643983 5.054247 2.147664 4.560610 16 H 3.691116 2.327203 4.205579 2.547909 4.798412 17 H 7.063106 5.581650 8.134824 4.440509 7.313172 18 H 5.251688 3.990416 6.524513 2.616042 5.173882 19 H 5.374053 4.098834 6.555993 2.858476 5.765678 6 7 8 9 10 6 O 0.000000 7 C 4.391281 0.000000 8 O 4.504644 1.417397 0.000000 9 O 6.635203 2.382841 2.916390 0.000000 10 C 5.355278 1.522420 2.381418 1.418541 0.000000 11 H 3.520310 2.185295 3.373750 3.992107 2.820004 12 H 2.647094 2.172421 2.702727 4.113617 2.758483 13 H 2.810094 5.367333 6.032079 7.538951 6.353310 14 H 0.971955 4.897974 4.738201 7.139856 5.917986 15 H 5.022657 1.101481 2.082551 2.493640 2.136545 16 H 4.189766 1.932421 0.971148 3.746911 3.217454 17 H 7.270698 3.215115 3.663987 0.968471 1.948975 18 H 5.452402 2.155987 3.318632 2.088204 1.103671 19 H 5.245337 2.137636 2.503502 2.094642 1.100327 11 12 13 14 15 11 H 0.000000 12 H 1.792329 0.000000 13 H 3.623380 4.119516 0.000000 14 H 4.354101 3.294835 3.527865 0.000000 15 H 2.469333 3.067372 5.526748 5.552792 0.000000 16 H 3.533091 2.948125 5.666742 4.326321 2.314363 17 H 4.665988 4.672862 8.258273 7.776651 3.439896 18 H 2.485938 2.872719 6.074578 6.152428 2.575526 19 H 3.345868 2.675841 6.658016 5.720808 3.029202 16 17 18 19 16 H 0.000000 17 H 4.561068 0.000000 18 H 4.043956 2.419073 0.000000 19 H 3.415728 2.267961 1.784108 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023507 -0.057278 -0.101226 2 8 0 0.479177 -0.282444 -0.448539 3 8 0 2.924895 -1.048145 -0.715884 4 6 0 -0.572860 0.533913 0.126297 5 8 0 2.198099 1.496927 -0.499782 6 8 0 2.118316 0.012495 1.520183 7 6 0 -1.890049 -0.129990 -0.267572 8 8 0 -1.918097 -1.473822 0.182252 9 8 0 -4.248842 0.200429 -0.337210 10 6 0 -3.074129 0.601458 0.349436 11 1 0 -0.492250 1.549787 -0.272653 12 1 0 -0.455443 0.550747 1.214965 13 1 0 3.120519 1.788684 -0.413045 14 1 0 2.466229 -0.829281 1.859396 15 1 0 -1.993319 -0.079763 -1.363051 16 1 0 -1.160906 -1.919213 -0.231774 17 1 0 -5.012752 0.487786 0.184138 18 1 0 -2.915320 1.690360 0.264805 19 1 0 -3.115531 0.344257 1.418480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8321020 0.4787288 0.4592106 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8554391508 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479828489 A.U. after 8 cycles Convg = 0.4006D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088039 RMS 0.000022516 Step number 59 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.51D-05 RLast= 2.51D-02 DXMaxT set to 1.90D-01 Eigenvalues --- 0.00002 0.00113 0.00164 0.00242 0.00260 Eigenvalues --- 0.00329 0.00591 0.00710 0.04649 0.05079 Eigenvalues --- 0.05398 0.05562 0.06064 0.06233 0.07208 Eigenvalues --- 0.10093 0.11240 0.11436 0.11806 0.13512 Eigenvalues --- 0.13724 0.14092 0.14957 0.16120 0.16408 Eigenvalues --- 0.16663 0.17586 0.17766 0.18912 0.20335 Eigenvalues --- 0.22207 0.22532 0.24446 0.28325 0.29839 Eigenvalues --- 0.33923 0.34297 0.34452 0.34531 0.34662 Eigenvalues --- 0.37987 0.41498 0.43922 0.44716 0.50274 Eigenvalues --- 0.51274 0.51921 0.64023 0.76809 0.96268 Eigenvalues --- 1.007351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.37384 -0.15044 -0.62681 0.59313 0.08697 DIIS coeff's: -0.25890 -0.09059 0.14520 -0.02942 -0.07369 DIIS coeff's: 0.06780 -0.02715 0.01604 0.07217 -0.05819 DIIS coeff's: -0.04665 0.00668 Cosine: 0.832 > 0.500 Length: 0.816 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00123327 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02137 0.00002 0.00002 -0.00000 0.00001 3.02138 R2 2.78510 -0.00001 0.00000 -0.00001 -0.00000 2.78510 R3 3.04995 -0.00007 0.00003 -0.00010 -0.00007 3.04988 R4 3.07208 0.00008 0.00007 0.00001 0.00008 3.07216 R5 2.74086 -0.00008 -0.00010 -0.00007 -0.00017 2.74069 R6 2.88509 0.00000 0.00001 0.00000 0.00002 2.88511 R7 2.06807 0.00000 0.00003 -0.00002 0.00002 2.06809 R8 2.06946 0.00001 0.00001 0.00001 0.00002 2.06948 R9 1.83557 -0.00001 0.00003 -0.00003 0.00000 1.83557 R10 1.83673 -0.00002 0.00001 -0.00003 -0.00002 1.83671 R11 2.67849 -0.00001 -0.00000 -0.00003 -0.00003 2.67846 R12 2.87696 -0.00001 0.00000 -0.00000 0.00000 2.87696 R13 2.08150 0.00000 -0.00000 0.00001 0.00001 2.08150 R14 1.83520 -0.00000 -0.00000 0.00000 -0.00000 1.83520 R15 2.68065 0.00000 -0.00001 0.00003 0.00001 2.68067 R16 1.83015 0.00000 -0.00001 0.00001 0.00001 1.83015 R17 2.08564 0.00000 0.00001 0.00000 0.00001 2.08564 R18 2.07932 -0.00000 -0.00001 0.00000 -0.00000 2.07931 A1 1.98829 -0.00005 -0.00010 0.00002 -0.00008 1.98821 A2 1.75836 0.00009 0.00044 -0.00002 0.00043 1.75878 A3 1.85358 -0.00000 -0.00019 -0.00004 -0.00023 1.85335 A4 2.06948 -0.00001 -0.00032 -0.00000 -0.00032 2.06916 A5 1.99231 0.00005 0.00033 -0.00001 0.00032 1.99263 A6 1.77078 -0.00007 -0.00016 0.00004 -0.00011 1.77067 A7 2.13560 0.00000 0.00001 0.00005 0.00006 2.13566 A8 1.85333 -0.00000 0.00004 0.00002 0.00006 1.85339 A9 1.90135 0.00000 -0.00007 0.00009 0.00002 1.90137 A10 1.90168 0.00000 -0.00002 0.00010 0.00008 1.90176 A11 1.95321 0.00000 0.00001 -0.00006 -0.00006 1.95315 A12 1.93441 -0.00000 0.00004 -0.00007 -0.00004 1.93437 A13 1.91796 -0.00000 0.00000 -0.00006 -0.00006 1.91790 A14 1.94972 -0.00003 -0.00044 0.00008 -0.00037 1.94935 A15 1.90900 -0.00001 0.00017 -0.00007 0.00010 1.90910 A16 1.92568 -0.00000 0.00004 -0.00004 0.00000 1.92568 A17 1.93642 0.00000 -0.00005 0.00004 -0.00000 1.93642 A18 1.89403 0.00000 0.00003 -0.00000 0.00002 1.89406 A19 1.88757 -0.00000 0.00001 -0.00003 -0.00002 1.88755 A20 1.93586 0.00000 0.00000 -0.00001 -0.00001 1.93585 A21 1.88414 0.00000 -0.00003 0.00004 0.00000 1.88415 A22 1.85886 -0.00001 0.00002 -0.00007 -0.00005 1.85881 A23 1.88467 0.00000 -0.00002 0.00006 0.00004 1.88471 A24 1.88817 -0.00001 -0.00001 0.00001 -0.00001 1.88816 A25 1.90819 0.00000 -0.00000 0.00000 0.00000 1.90819 A26 1.88675 0.00000 -0.00001 -0.00001 -0.00002 1.88673 A27 1.94010 0.00001 -0.00003 0.00006 0.00003 1.94013 A28 1.95309 0.00000 0.00006 -0.00007 -0.00001 1.95308 A29 1.88655 -0.00000 -0.00000 0.00000 0.00000 1.88655 D1 3.07247 0.00001 0.00134 0.00021 0.00156 3.07403 D2 -0.97532 0.00003 0.00120 0.00021 0.00141 -0.97391 D3 0.86442 -0.00001 0.00114 0.00024 0.00137 0.86579 D4 -3.06343 0.00001 0.00602 0.00032 0.00634 -3.05709 D5 -0.88210 0.00001 0.00606 0.00033 0.00638 -0.87571 D6 1.31450 0.00001 0.00615 0.00035 0.00650 1.32100 D7 1.80135 -0.00003 -0.00184 0.00013 -0.00170 1.79965 D8 -0.40427 -0.00000 -0.00179 0.00014 -0.00164 -0.40592 D9 -2.65110 0.00004 -0.00147 0.00012 -0.00135 -2.65245 D10 -2.98600 0.00000 0.00056 -0.00016 0.00040 -2.98560 D11 1.19071 0.00000 0.00057 -0.00014 0.00042 1.19114 D12 -0.90162 0.00000 0.00061 -0.00018 0.00043 -0.90119 D13 0.99493 0.00000 -0.00011 0.00002 -0.00009 0.99484 D14 3.08655 -0.00000 -0.00011 -0.00001 -0.00012 3.08643 D15 -1.12936 0.00000 -0.00016 0.00006 -0.00010 -1.12946 D16 3.06758 0.00000 -0.00017 0.00011 -0.00006 3.06751 D17 -1.12399 -0.00000 -0.00016 0.00007 -0.00009 -1.12408 D18 0.94328 0.00000 -0.00021 0.00014 -0.00007 0.94321 D19 -1.06791 -0.00000 -0.00013 -0.00007 -0.00020 -1.06811 D20 1.02371 -0.00000 -0.00012 -0.00010 -0.00023 1.02348 D21 3.09099 -0.00000 -0.00018 -0.00004 -0.00021 3.09078 D22 -1.03113 0.00000 0.00012 0.00019 0.00031 -1.03082 D23 3.13119 0.00000 0.00015 0.00018 0.00033 3.13152 D24 1.06821 0.00000 0.00018 0.00015 0.00033 1.06854 D25 2.85351 0.00000 0.00006 -0.00004 0.00002 2.85352 D26 0.73835 0.00000 0.00010 -0.00012 -0.00002 0.73833 D27 -1.31146 -0.00000 0.00011 -0.00012 -0.00001 -1.31148 D28 -1.31546 0.00000 0.00008 -0.00008 0.00000 -1.31546 D29 2.85256 -0.00000 0.00013 -0.00016 -0.00004 2.85253 D30 0.80275 -0.00000 0.00014 -0.00016 -0.00003 0.80272 D31 0.78026 0.00000 0.00007 -0.00008 -0.00001 0.78025 D32 -1.33490 -0.00000 0.00011 -0.00017 -0.00005 -1.33495 D33 2.89847 -0.00000 0.00012 -0.00017 -0.00004 2.89843 D34 2.90213 -0.00000 -0.00007 -0.00057 -0.00063 2.90150 D35 -1.28578 -0.00000 -0.00009 -0.00052 -0.00061 -1.28639 D36 0.82547 0.00000 -0.00008 -0.00052 -0.00060 0.82487 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004785 0.001800 NO RMS Displacement 0.001233 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598846 0.000000 3 O 1.473810 2.576625 0.000000 4 C 2.672496 1.450308 3.930135 0.000000 5 O 1.613926 2.474981 2.655330 2.999402 0.000000 6 O 1.625719 2.578505 2.603286 3.075643 2.507905 7 C 3.917746 2.381002 4.922157 1.526733 4.406443 8 O 4.197809 2.750280 4.944248 2.417388 5.121942 9 O 6.282074 4.753917 7.291391 3.720077 6.578444 10 C 5.159681 3.747492 6.312251 2.512115 5.414705 11 H 2.990348 2.081213 4.315036 1.094385 2.700614 12 H 2.871695 2.082047 4.208874 1.095124 3.296800 13 H 2.169566 3.356710 2.856957 3.938851 0.971342 14 H 2.153247 3.093305 2.625764 3.754420 3.324192 15 H 4.210594 2.644073 5.054029 2.147692 4.561766 16 H 3.690724 2.327019 4.205757 2.547723 4.798532 17 H 7.063056 5.581609 8.134788 4.440547 7.313469 18 H 5.251701 3.990369 6.524367 2.616035 5.173824 19 H 5.373830 4.098723 6.556179 2.858467 5.765036 6 7 8 9 10 6 O 0.000000 7 C 4.391038 0.000000 8 O 4.503469 1.417380 0.000000 9 O 6.634996 2.382841 2.916359 0.000000 10 C 5.355243 1.522420 2.381389 1.418547 0.000000 11 H 3.521628 2.185269 3.373722 3.992093 2.820003 12 H 2.647404 2.172412 2.702790 4.113520 2.758357 13 H 2.812928 5.368143 6.032469 7.540104 6.354646 14 H 0.971946 4.896669 4.735767 7.138468 5.916989 15 H 5.022663 1.101485 2.082535 2.493637 2.136551 16 H 4.188100 1.932372 0.971147 3.746975 3.217411 17 H 7.270439 3.215072 3.663694 0.968475 1.949009 18 H 5.452948 2.155990 3.318605 2.088236 1.103674 19 H 5.244970 2.137619 2.503442 2.094638 1.100324 11 12 13 14 15 11 H 0.000000 12 H 1.792310 0.000000 13 H 3.624892 4.120906 0.000000 14 H 4.354801 3.294823 3.530697 0.000000 15 H 2.469294 3.067384 5.527336 5.551620 0.000000 16 H 3.532914 2.948005 5.666493 4.323311 2.314426 17 H 4.666151 4.672708 8.259746 7.775205 3.439944 18 H 2.485939 2.872517 6.076259 6.152182 2.575556 19 H 3.345893 2.675707 6.659435 5.719601 3.029191 16 17 18 19 16 H 0.000000 17 H 4.560880 0.000000 18 H 4.043887 2.419368 0.000000 19 H 3.415597 2.267807 1.784109 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023476 -0.057153 -0.101165 2 8 0 0.479175 -0.282077 -0.448803 3 8 0 2.924979 -1.046769 -0.717663 4 6 0 -0.572869 0.534139 0.125991 5 8 0 2.198394 1.497669 -0.497002 6 8 0 2.117938 0.010008 1.520417 7 6 0 -1.890051 -0.129850 -0.267791 8 8 0 -1.917954 -1.473691 0.181966 9 8 0 -4.248881 0.200360 -0.337151 10 6 0 -3.074125 0.601460 0.349393 11 1 0 -0.492405 1.550018 -0.273000 12 1 0 -0.455482 0.551098 1.214673 13 1 0 3.121926 1.787277 -0.415012 14 1 0 2.464491 -0.832759 1.858533 15 1 0 -1.993453 -0.079585 -1.363259 16 1 0 -1.160591 -1.918890 -0.231949 17 1 0 -5.012781 0.487098 0.184559 18 1 0 -2.915402 1.690383 0.264842 19 1 0 -3.115383 0.344159 1.418415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8322854 0.4787274 0.4592204 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8589705304 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479828808 A.U. after 8 cycles Convg = 0.3298D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000046451 RMS 0.000011497 Step number 60 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.18D-02 DXMaxT set to 1.90D-01 Eigenvalues --- 0.00002 0.00109 0.00167 0.00245 0.00261 Eigenvalues --- 0.00330 0.00556 0.00699 0.04648 0.05074 Eigenvalues --- 0.05241 0.05556 0.06062 0.06231 0.07209 Eigenvalues --- 0.10289 0.11244 0.11419 0.11989 0.13453 Eigenvalues --- 0.13716 0.14159 0.14981 0.16114 0.16427 Eigenvalues --- 0.16708 0.17410 0.17743 0.18557 0.19240 Eigenvalues --- 0.22254 0.23718 0.24593 0.28301 0.29869 Eigenvalues --- 0.33817 0.34298 0.34453 0.34565 0.34683 Eigenvalues --- 0.37790 0.38709 0.41929 0.44239 0.44830 Eigenvalues --- 0.51121 0.51349 0.63595 0.76623 0.83517 Eigenvalues --- 1.003071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.59008 -0.45379 -0.22164 0.08421 0.09379 DIIS coeff's: -0.06458 -0.05804 0.03341 0.00150 -0.01558 DIIS coeff's: 0.00569 0.00327 0.00166 Cosine: 0.997 > 0.500 Length: 1.031 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00089176 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02138 0.00003 0.00009 0.00003 0.00012 3.02150 R2 2.78510 -0.00001 -0.00001 0.00000 -0.00000 2.78509 R3 3.04988 -0.00005 -0.00006 -0.00003 -0.00009 3.04979 R4 3.07216 0.00004 0.00003 0.00002 0.00005 3.07222 R5 2.74069 -0.00004 -0.00013 -0.00002 -0.00015 2.74054 R6 2.88511 0.00000 0.00002 0.00000 0.00002 2.88513 R7 2.06809 0.00000 0.00002 -0.00000 0.00002 2.06810 R8 2.06948 0.00000 0.00001 0.00001 0.00002 2.06950 R9 1.83557 -0.00001 -0.00000 -0.00001 -0.00001 1.83556 R10 1.83671 -0.00001 -0.00002 0.00000 -0.00002 1.83669 R11 2.67846 0.00000 -0.00002 0.00003 0.00001 2.67847 R12 2.87696 -0.00000 -0.00000 -0.00000 -0.00001 2.87695 R13 2.08150 0.00000 0.00000 0.00001 0.00001 2.08151 R14 1.83520 0.00000 0.00000 0.00000 0.00001 1.83521 R15 2.68067 -0.00000 0.00000 -0.00000 -0.00000 2.68066 R16 1.83015 -0.00000 -0.00000 -0.00000 -0.00000 1.83015 R17 2.08564 0.00000 -0.00000 0.00001 0.00000 2.08564 R18 2.07931 -0.00000 0.00000 -0.00001 -0.00000 2.07931 A1 1.98821 -0.00002 -0.00007 0.00002 -0.00006 1.98816 A2 1.75878 0.00004 0.00035 0.00000 0.00035 1.75913 A3 1.85335 -0.00000 -0.00017 -0.00003 -0.00020 1.85315 A4 2.06916 -0.00000 -0.00027 0.00002 -0.00025 2.06891 A5 1.99263 0.00002 0.00026 -0.00002 0.00024 1.99287 A6 1.77067 -0.00003 -0.00010 0.00001 -0.00009 1.77058 A7 2.13566 -0.00001 -0.00002 -0.00002 -0.00004 2.13563 A8 1.85339 -0.00000 0.00004 -0.00000 0.00003 1.85342 A9 1.90137 -0.00000 0.00005 -0.00003 0.00002 1.90140 A10 1.90176 0.00000 0.00004 0.00000 0.00005 1.90181 A11 1.95315 0.00000 -0.00004 0.00001 -0.00003 1.95312 A12 1.93437 -0.00000 -0.00004 0.00001 -0.00003 1.93435 A13 1.91790 -0.00000 -0.00004 0.00001 -0.00004 1.91787 A14 1.94935 -0.00001 -0.00028 0.00001 -0.00027 1.94908 A15 1.90910 -0.00001 0.00008 -0.00005 0.00003 1.90913 A16 1.92568 0.00000 0.00000 0.00000 0.00001 1.92569 A17 1.93642 -0.00000 -0.00002 0.00000 -0.00002 1.93640 A18 1.89406 0.00000 0.00002 -0.00002 0.00001 1.89406 A19 1.88755 0.00000 -0.00000 0.00002 0.00002 1.88757 A20 1.93585 -0.00000 -0.00001 -0.00001 -0.00002 1.93583 A21 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A22 1.85881 0.00000 -0.00002 0.00002 -0.00000 1.85881 A23 1.88471 -0.00000 -0.00002 -0.00000 -0.00002 1.88469 A24 1.88816 -0.00001 0.00000 -0.00002 -0.00002 1.88814 A25 1.90819 0.00000 -0.00000 0.00002 0.00002 1.90821 A26 1.88673 0.00000 -0.00002 0.00002 -0.00000 1.88672 A27 1.94013 0.00000 0.00001 -0.00003 -0.00002 1.94011 A28 1.95308 0.00000 0.00000 0.00002 0.00002 1.95309 A29 1.88655 -0.00000 0.00001 0.00000 0.00001 1.88656 D1 3.07403 0.00000 0.00107 -0.00000 0.00107 3.07510 D2 -0.97391 0.00002 0.00095 0.00003 0.00098 -0.97293 D3 0.86579 -0.00001 0.00091 0.00004 0.00095 0.86675 D4 -3.05709 0.00001 0.00543 0.00007 0.00550 -3.05158 D5 -0.87571 0.00001 0.00545 0.00010 0.00556 -0.87016 D6 1.32100 0.00000 0.00554 0.00010 0.00564 1.32664 D7 1.79965 -0.00001 -0.00117 0.00001 -0.00116 1.79849 D8 -0.40592 0.00000 -0.00113 0.00002 -0.00110 -0.40702 D9 -2.65245 0.00002 -0.00088 0.00000 -0.00087 -2.65332 D10 -2.98560 0.00000 0.00006 -0.00014 -0.00008 -2.98567 D11 1.19114 0.00000 0.00006 -0.00013 -0.00007 1.19107 D12 -0.90119 0.00000 0.00005 -0.00012 -0.00007 -0.90125 D13 0.99484 0.00000 -0.00010 0.00003 -0.00007 0.99477 D14 3.08643 0.00000 -0.00011 0.00006 -0.00005 3.08638 D15 -1.12946 0.00000 -0.00010 0.00005 -0.00005 -1.12951 D16 3.06751 -0.00000 -0.00004 -0.00000 -0.00004 3.06748 D17 -1.12408 0.00000 -0.00005 0.00003 -0.00002 -1.12410 D18 0.94321 0.00000 -0.00004 0.00002 -0.00002 0.94319 D19 -1.06811 -0.00000 -0.00015 0.00002 -0.00013 -1.06824 D20 1.02348 0.00000 -0.00016 0.00005 -0.00011 1.02337 D21 3.09078 0.00000 -0.00015 0.00004 -0.00011 3.09066 D22 -1.03082 0.00000 0.00039 -0.00008 0.00031 -1.03051 D23 3.13152 0.00000 0.00042 -0.00010 0.00031 3.13183 D24 1.06854 0.00000 0.00042 -0.00011 0.00031 1.06885 D25 2.85352 -0.00000 0.00005 -0.00007 -0.00002 2.85351 D26 0.73833 0.00000 0.00004 -0.00003 0.00001 0.73834 D27 -1.31148 -0.00000 0.00004 -0.00005 -0.00001 -1.31148 D28 -1.31546 -0.00000 0.00004 -0.00005 -0.00001 -1.31547 D29 2.85253 0.00000 0.00003 -0.00001 0.00002 2.85255 D30 0.80272 -0.00000 0.00003 -0.00003 0.00000 0.80272 D31 0.78025 -0.00000 0.00003 -0.00005 -0.00002 0.78023 D32 -1.33495 0.00000 0.00002 -0.00001 0.00001 -1.33494 D33 2.89843 -0.00000 0.00002 -0.00003 -0.00001 2.89842 D34 2.90150 -0.00000 0.00010 -0.00025 -0.00015 2.90135 D35 -1.28639 -0.00000 0.00010 -0.00026 -0.00016 -1.28655 D36 0.82487 0.00000 0.00012 -0.00026 -0.00014 0.82473 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004284 0.001800 NO RMS Displacement 0.000892 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598907 0.000000 3 O 1.473808 2.576628 0.000000 4 C 2.672458 1.450231 3.930086 0.000000 5 O 1.613879 2.475351 2.655092 2.999295 0.000000 6 O 1.625746 2.578383 2.603509 3.075821 2.507799 7 C 3.917781 2.380980 4.922232 1.526743 4.406617 8 O 4.197893 2.750263 4.944682 2.417407 5.122092 9 O 6.282071 4.753875 7.291423 3.720058 6.578544 10 C 5.159653 3.747436 6.312306 2.512106 5.414593 11 H 2.990285 2.081168 4.314676 1.094394 2.700556 12 H 2.871702 2.082021 4.209167 1.095134 3.296220 13 H 2.169337 3.356723 2.854681 3.939771 0.971337 14 H 2.153285 3.092679 2.626305 3.754123 3.324276 15 H 4.210668 2.644108 5.053900 2.147710 4.562322 16 H 3.690668 2.326885 4.206101 2.547602 4.798709 17 H 7.063022 5.581542 8.134836 4.440524 7.313447 18 H 5.251643 3.990318 6.524242 2.616037 5.173632 19 H 5.373784 4.098641 6.556423 2.858456 5.764658 6 7 8 9 10 6 O 0.000000 7 C 4.390978 0.000000 8 O 4.503054 1.417386 0.000000 9 O 6.634949 2.382818 2.916361 0.000000 10 C 5.355278 1.522416 2.381406 1.418546 0.000000 11 H 3.522178 2.185262 3.373730 3.992045 2.819978 12 H 2.647625 2.172410 2.702846 4.113450 2.758277 13 H 2.815415 5.368714 6.032943 7.540802 6.355691 14 H 0.971934 4.895942 4.734573 7.137726 5.916437 15 H 5.022677 1.101489 2.082531 2.493602 2.136551 16 H 4.187326 1.932378 0.971150 3.747075 3.217426 17 H 7.270382 3.215031 3.663628 0.968474 1.948995 18 H 5.453229 2.155999 3.318629 2.088222 1.103675 19 H 5.244901 2.137612 2.503459 2.094647 1.100322 11 12 13 14 15 11 H 0.000000 12 H 1.792303 0.000000 13 H 3.625901 4.122554 0.000000 14 H 4.354956 3.294750 3.533037 0.000000 15 H 2.469281 3.067393 5.527370 5.550914 0.000000 16 H 3.532821 2.947887 5.666408 4.321695 2.314532 17 H 4.666133 4.672603 8.260704 7.774477 3.439919 18 H 2.485922 2.872424 6.077499 6.151980 2.575564 19 H 3.345881 2.675624 6.660845 5.719013 3.029187 16 17 18 19 16 H 0.000000 17 H 4.560901 0.000000 18 H 4.043887 2.419397 0.000000 19 H 3.415552 2.267762 1.784114 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023478 -0.057040 -0.101112 2 8 0 0.479136 -0.282034 -0.448802 3 8 0 2.925112 -1.045784 -0.718813 4 6 0 -0.572867 0.534100 0.125988 5 8 0 2.198487 1.498144 -0.495292 6 8 0 2.117789 0.008565 1.520570 7 6 0 -1.890075 -0.129808 -0.267884 8 8 0 -1.918014 -1.473717 0.181681 9 8 0 -4.248869 0.200505 -0.337218 10 6 0 -3.074112 0.601470 0.349400 11 1 0 -0.492397 1.550026 -0.272908 12 1 0 -0.455558 0.551003 1.214689 13 1 0 3.122916 1.786069 -0.417667 14 1 0 2.463533 -0.834800 1.857989 15 1 0 -1.993483 -0.079400 -1.363349 16 1 0 -1.160497 -1.918807 -0.232078 17 1 0 -5.012755 0.487084 0.184598 18 1 0 -2.915365 1.690402 0.264984 19 1 0 -3.115376 0.344027 1.418385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8323546 0.4787191 0.4592201 172 basis functions, 340 primitive gaussians, 172 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8581389358 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RB+HF-LYP) = -912.479828887 A.U. after 7 cycles Convg = 0.6806D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000021044 RMS 0.000002864 Step number 61 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.00D-02 DXMaxT set to 1.90D-01 Eigenvalues --- 0.00002 0.00107 0.00178 0.00245 0.00261 Eigenvalues --- 0.00322 0.00538 0.00692 0.04647 0.05073 Eigenvalues --- 0.05204 0.05557 0.06067 0.06235 0.07210 Eigenvalues --- 0.10359 0.11257 0.11402 0.11866 0.13402 Eigenvalues --- 0.13619 0.14037 0.14960 0.16080 0.16434 Eigenvalues --- 0.16683 0.17442 0.17909 0.18179 0.19348 Eigenvalues --- 0.22211 0.23581 0.24666 0.28211 0.29946 Eigenvalues --- 0.32877 0.34298 0.34454 0.34558 0.34699 Eigenvalues --- 0.35391 0.38998 0.41887 0.44183 0.45058 Eigenvalues --- 0.51122 0.51355 0.63882 0.76231 0.79169 Eigenvalues --- 1.003111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.09807 -0.02251 -0.08245 -0.03044 0.07419 DIIS coeff's: -0.03145 -0.02257 0.01530 0.00437 -0.00576 DIIS coeff's: 0.00438 -0.00146 0.00034 Cosine: 0.974 > 0.500 Length: 1.221 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00018371 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02150 -0.00000 -0.00000 -0.00000 -0.00000 3.02149 R2 2.78509 0.00000 -0.00000 0.00000 -0.00000 2.78509 R3 3.04979 -0.00002 -0.00002 -0.00002 -0.00004 3.04975 R4 3.07222 0.00001 0.00001 0.00001 0.00002 3.07224 R5 2.74054 0.00000 -0.00001 0.00001 -0.00001 2.74053 R6 2.88513 -0.00000 0.00000 -0.00000 -0.00000 2.88513 R7 2.06810 -0.00000 -0.00000 0.00000 -0.00000 2.06810 R8 2.06950 -0.00000 0.00000 -0.00000 0.00000 2.06950 R9 1.83556 -0.00000 -0.00000 -0.00000 -0.00001 1.83555 R10 1.83669 -0.00000 -0.00001 0.00000 -0.00000 1.83668 R11 2.67847 -0.00000 0.00000 0.00000 0.00000 2.67847 R12 2.87695 -0.00000 -0.00000 -0.00000 -0.00001 2.87694 R13 2.08151 -0.00000 0.00000 -0.00000 -0.00000 2.08151 R14 1.83521 -0.00000 0.00000 -0.00000 -0.00000 1.83521 R15 2.68066 0.00000 0.00000 0.00000 0.00000 2.68067 R16 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R17 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 R18 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A1 1.98816 0.00000 0.00000 -0.00000 -0.00000 1.98816 A2 1.75913 -0.00000 -0.00002 0.00000 -0.00001 1.75912 A3 1.85315 -0.00000 0.00001 -0.00000 0.00001 1.85316 A4 2.06891 0.00000 0.00002 0.00000 0.00003 2.06894 A5 1.99287 -0.00000 -0.00002 -0.00000 -0.00002 1.99285 A6 1.77058 0.00000 0.00001 -0.00000 0.00000 1.77058 A7 2.13563 -0.00000 0.00000 -0.00001 -0.00001 2.13561 A8 1.85342 -0.00000 0.00000 0.00000 0.00000 1.85343 A9 1.90140 0.00000 0.00000 0.00001 0.00001 1.90140 A10 1.90181 -0.00000 0.00001 -0.00001 0.00000 1.90181 A11 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A12 1.93435 -0.00000 -0.00001 0.00000 -0.00001 1.93434 A13 1.91787 -0.00000 -0.00000 0.00000 -0.00000 1.91786 A14 1.94908 0.00000 0.00003 0.00001 0.00003 1.94911 A15 1.90913 -0.00000 -0.00003 -0.00000 -0.00004 1.90909 A16 1.92569 -0.00000 -0.00000 -0.00000 -0.00001 1.92568 A17 1.93640 0.00000 0.00001 0.00001 0.00001 1.93642 A18 1.89406 -0.00000 -0.00000 0.00000 -0.00000 1.89406 A19 1.88757 -0.00000 -0.00000 -0.00001 -0.00001 1.88756 A20 1.93583 0.00000 -0.00000 0.00000 0.00000 1.93584 A21 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A22 1.85881 -0.00000 -0.00000 -0.00001 -0.00001 1.85879 A23 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A24 1.88814 -0.00000 -0.00001 -0.00000 -0.00001 1.88813 A25 1.90821 -0.00000 0.00001 -0.00001 -0.00000 1.90821 A26 1.88672 0.00000 -0.00000 0.00001 0.00000 1.88673 A27 1.94011 0.00000 0.00000 0.00001 0.00001 1.94012 A28 1.95309 0.00000 -0.00000 0.00000 -0.00000 1.95309 A29 1.88656 -0.00000 0.00000 -0.00000 -0.00000 1.88656 D1 3.07510 -0.00000 0.00007 0.00000 0.00007 3.07517 D2 -0.97293 0.00000 0.00008 0.00001 0.00009 -0.97284 D3 0.86675 0.00000 0.00009 0.00000 0.00009 0.86684 D4 -3.05158 -0.00000 -0.00027 -0.00002 -0.00030 -3.05188 D5 -0.87016 0.00000 -0.00027 -0.00002 -0.00029 -0.87045 D6 1.32664 0.00000 -0.00028 -0.00002 -0.00030 1.32634 D7 1.79849 0.00000 -0.00001 0.00001 -0.00001 1.79848 D8 -0.40702 0.00000 -0.00000 0.00001 0.00001 -0.40701 D9 -2.65332 -0.00000 -0.00002 0.00001 -0.00002 -2.65334 D10 -2.98567 0.00000 0.00017 0.00002 0.00020 -2.98548 D11 1.19107 0.00000 0.00017 0.00001 0.00019 1.19126 D12 -0.90125 0.00000 0.00017 0.00002 0.00019 -0.90106 D13 0.99477 -0.00000 0.00000 0.00002 0.00002 0.99480 D14 3.08638 -0.00000 0.00000 0.00001 0.00001 3.08640 D15 -1.12951 -0.00000 0.00001 0.00002 0.00002 -1.12949 D16 3.06748 0.00000 0.00000 0.00003 0.00003 3.06751 D17 -1.12410 -0.00000 0.00000 0.00002 0.00003 -1.12407 D18 0.94319 0.00000 0.00001 0.00003 0.00004 0.94323 D19 -1.06824 0.00000 -0.00001 0.00003 0.00002 -1.06821 D20 1.02337 -0.00000 -0.00001 0.00003 0.00001 1.02339 D21 3.09066 0.00000 -0.00001 0.00003 0.00002 3.09069 D22 -1.03051 0.00000 0.00005 -0.00007 -0.00002 -1.03053 D23 3.13183 -0.00000 0.00005 -0.00007 -0.00003 3.13181 D24 1.06885 -0.00000 0.00004 -0.00007 -0.00003 1.06883 D25 2.85351 0.00000 0.00002 -0.00003 -0.00001 2.85350 D26 0.73834 0.00000 0.00002 -0.00003 -0.00001 0.73833 D27 -1.31148 0.00000 0.00001 -0.00002 -0.00001 -1.31150 D28 -1.31547 0.00000 0.00002 -0.00003 -0.00001 -1.31548 D29 2.85255 -0.00000 0.00001 -0.00003 -0.00002 2.85253 D30 0.80272 -0.00000 0.00001 -0.00003 -0.00002 0.80270 D31 0.78023 0.00000 0.00002 -0.00003 -0.00002 0.78021 D32 -1.33494 -0.00000 0.00001 -0.00003 -0.00002 -1.33496 D33 2.89842 -0.00000 0.00001 -0.00003 -0.00002 2.89840 D34 2.90135 0.00000 -0.00010 0.00007 -0.00003 2.90133 D35 -1.28655 -0.00000 -0.00009 0.00007 -0.00003 -1.28657 D36 0.82473 0.00000 -0.00009 0.00007 -0.00002 0.82470 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000184 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4738 -DE/DX = 0.0 ! ! R3 R(1,5) 1.6139 -DE/DX = 0.0 ! ! R4 R(1,6) 1.6257 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4502 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5267 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0944 -DE/DX = 0.0 ! ! R8 R(4,12) 1.0951 -DE/DX = 0.0 ! ! R9 R(5,13) 0.9713 -DE/DX = 0.0 ! ! R10 R(6,14) 0.9719 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4174 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5224 -DE/DX = 0.0 ! ! R13 R(7,15) 1.1015 -DE/DX = 0.0 ! ! R14 R(8,16) 0.9711 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4185 -DE/DX = 0.0 ! ! R16 R(9,17) 0.9685 -DE/DX = 0.0 ! ! R17 R(10,18) 1.1037 -DE/DX = 0.0 ! ! R18 R(10,19) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9131 -DE/DX = 0.0 ! ! A2 A(2,1,5) 100.791 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.1779 -DE/DX = 0.0 ! ! A4 A(3,1,5) 118.5399 -DE/DX = 0.0 ! ! A5 A(3,1,6) 114.1831 -DE/DX = 0.0 ! ! A6 A(5,1,6) 101.4467 -DE/DX = 0.0 ! ! A7 A(1,2,4) 122.3623 -DE/DX = 0.0 ! ! A8 A(2,4,7) 106.1933 -DE/DX = 0.0 ! ! A9 A(2,4,11) 108.9419 -DE/DX = 0.0 ! ! A10 A(2,4,12) 108.9655 -DE/DX = 0.0 ! ! A11 A(7,4,11) 111.9056 -DE/DX = 0.0 ! ! A12 A(7,4,12) 110.8299 -DE/DX = 0.0 ! ! A13 A(11,4,12) 109.8857 -DE/DX = 0.0 ! ! A14 A(1,5,13) 111.674 -DE/DX = 0.0 ! ! A15 A(1,6,14) 109.385 -DE/DX = 0.0 ! ! A16 A(4,7,8) 110.3339 -DE/DX = 0.0 ! ! A17 A(4,7,10) 110.9478 -DE/DX = 0.0 ! ! A18 A(4,7,15) 108.5219 -DE/DX = 0.0 ! ! A19 A(8,7,10) 108.15 -DE/DX = 0.0 ! ! A20 A(8,7,15) 110.9151 -DE/DX = 0.0 ! ! A21 A(10,7,15) 107.9538 -DE/DX = 0.0 ! ! A22 A(7,8,16) 106.5017 -DE/DX = 0.0 ! ! A23 A(10,9,17) 107.9846 -DE/DX = 0.0 ! ! A24 A(7,10,9) 108.1826 -DE/DX = 0.0 ! ! A25 A(7,10,18) 109.3323 -DE/DX = 0.0 ! ! A26 A(7,10,19) 108.1012 -DE/DX = 0.0 ! ! A27 A(9,10,18) 111.1602 -DE/DX = 0.0 ! ! A28 A(9,10,19) 111.904 -DE/DX = 0.0 ! ! A29 A(18,10,19) 108.0922 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 176.1902 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -55.7449 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 49.6608 -DE/DX = 0.0 ! ! D4 D(2,1,5,13) -174.8428 -DE/DX = 0.0 ! ! D5 D(3,1,5,13) -49.8563 -DE/DX = 0.0 ! ! D6 D(6,1,5,13) 76.0107 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 103.0457 -DE/DX = 0.0 ! ! D8 D(3,1,6,14) -23.3205 -DE/DX = 0.0 ! ! D9 D(5,1,6,14) -152.024 -DE/DX = 0.0 ! ! D10 D(1,2,4,7) -171.0665 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) 68.2431 -DE/DX = 0.0 ! ! D12 D(1,2,4,12) -51.638 -DE/DX = 0.0 ! ! D13 D(2,4,7,8) 56.9964 -DE/DX = 0.0 ! ! D14 D(2,4,7,10) 176.8366 -DE/DX = 0.0 ! ! D15 D(2,4,7,15) -64.7163 -DE/DX = 0.0 ! ! D16 D(11,4,7,8) 175.7535 -DE/DX = 0.0 ! ! D17 D(11,4,7,10) -64.4062 -DE/DX = 0.0 ! ! D18 D(11,4,7,15) 54.0409 -DE/DX = 0.0 ! ! D19 D(12,4,7,8) -61.2054 -DE/DX = 0.0 ! ! D20 D(12,4,7,10) 58.6349 -DE/DX = 0.0 ! ! D21 D(12,4,7,15) 177.082 -DE/DX = 0.0 ! ! D22 D(4,7,8,16) -59.044 -DE/DX = 0.0 ! ! D23 D(10,7,8,16) 179.4408 -DE/DX = 0.0 ! ! D24 D(15,7,8,16) 61.2408 -DE/DX = 0.0 ! ! D25 D(4,7,10,9) 163.4939 -DE/DX = 0.0 ! ! D26 D(4,7,10,18) 42.3037 -DE/DX = 0.0 ! ! D27 D(4,7,10,19) -75.1425 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) -75.3709 -DE/DX = 0.0 ! ! D29 D(8,7,10,18) 163.4388 -DE/DX = 0.0 ! ! D30 D(8,7,10,19) 45.9926 -DE/DX = 0.0 ! ! D31 D(15,7,10,9) 44.7038 -DE/DX = 0.0 ! ! D32 D(15,7,10,18) -76.4865 -DE/DX = 0.0 ! ! D33 D(15,7,10,19) 166.0673 -DE/DX = 0.0 ! ! D34 D(17,9,10,7) 166.2352 -DE/DX = 0.0 ! ! D35 D(17,9,10,18) -73.7137 -DE/DX = 0.0 ! ! D36 D(17,9,10,19) 47.2533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598907 0.000000 3 O 1.473808 2.576628 0.000000 4 C 2.672458 1.450231 3.930086 0.000000 5 O 1.613879 2.475351 2.655092 2.999295 0.000000 6 O 1.625746 2.578383 2.603509 3.075821 2.507799 7 C 3.917781 2.380980 4.922232 1.526743 4.406617 8 O 4.197893 2.750263 4.944682 2.417407 5.122092 9 O 6.282071 4.753875 7.291423 3.720058 6.578544 10 C 5.159653 3.747436 6.312306 2.512106 5.414593 11 H 2.990285 2.081168 4.314676 1.094394 2.700556 12 H 2.871702 2.082021 4.209167 1.095134 3.296220 13 H 2.169337 3.356723 2.854681 3.939771 0.971337 14 H 2.153285 3.092679 2.626305 3.754123 3.324276 15 H 4.210668 2.644108 5.053900 2.147710 4.562322 16 H 3.690668 2.326885 4.206101 2.547602 4.798709 17 H 7.063022 5.581542 8.134836 4.440524 7.313447 18 H 5.251643 3.990318 6.524242 2.616037 5.173632 19 H 5.373784 4.098641 6.556423 2.858456 5.764658 6 7 8 9 10 6 O 0.000000 7 C 4.390978 0.000000 8 O 4.503054 1.417386 0.000000 9 O 6.634949 2.382818 2.916361 0.000000 10 C 5.355278 1.522416 2.381406 1.418546 0.000000 11 H 3.522178 2.185262 3.373730 3.992045 2.819978 12 H 2.647625 2.172410 2.702846 4.113450 2.758277 13 H 2.815415 5.368714 6.032943 7.540802 6.355691 14 H 0.971934 4.895942 4.734573 7.137726 5.916437 15 H 5.022677 1.101489 2.082531 2.493602 2.136551 16 H 4.187326 1.932378 0.971150 3.747075 3.217426 17 H 7.270382 3.215031 3.663628 0.968474 1.948995 18 H 5.453229 2.155999 3.318629 2.088222 1.103675 19 H 5.244901 2.137612 2.503459 2.094647 1.100322 11 12 13 14 15 11 H 0.000000 12 H 1.792303 0.000000 13 H 3.625901 4.122554 0.000000 14 H 4.354956 3.294750 3.533037 0.000000 15 H 2.469281 3.067393 5.527370 5.550914 0.000000 16 H 3.532821 2.947887 5.666408 4.321695 2.314532 17 H 4.666133 4.672603 8.260704 7.774477 3.439919 18 H 2.485922 2.872424 6.077499 6.151980 2.575564 19 H 3.345881 2.675624 6.660845 5.719013 3.029187 16 17 18 19 16 H 0.000000 17 H 4.560901 0.000000 18 H 4.043887 2.419397 0.000000 19 H 3.415552 2.267762 1.784114 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023478 -0.057040 -0.101112 2 8 0 0.479136 -0.282034 -0.448802 3 8 0 2.925112 -1.045784 -0.718813 4 6 0 -0.572867 0.534100 0.125988 5 8 0 2.198487 1.498144 -0.495292 6 8 0 2.117789 0.008565 1.520570 7 6 0 -1.890075 -0.129808 -0.267884 8 8 0 -1.918014 -1.473717 0.181681 9 8 0 -4.248869 0.200505 -0.337218 10 6 0 -3.074112 0.601470 0.349400 11 1 0 -0.492397 1.550026 -0.272908 12 1 0 -0.455558 0.551003 1.214689 13 1 0 3.122916 1.786069 -0.417667 14 1 0 2.463533 -0.834800 1.857989 15 1 0 -1.993483 -0.079400 -1.363349 16 1 0 -1.160497 -1.918807 -0.232078 17 1 0 -5.012755 0.487084 0.184598 18 1 0 -2.915365 1.690402 0.264984 19 1 0 -3.115376 0.344027 1.418385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8323546 0.4787191 0.4592201 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25374 -19.20040 -19.19805 -19.19401 -19.14713 Alpha occ. eigenvalues -- -19.14322 -19.11976 -10.25624 -10.24332 -10.23959 Alpha occ. eigenvalues -- -6.69903 -4.86313 -4.86285 -4.86080 -1.10989 Alpha occ. eigenvalues -- -1.05119 -1.04642 -1.02711 -1.01038 -0.97064 Alpha occ. eigenvalues -- -0.78144 -0.70225 -0.64145 -0.59830 -0.56769 Alpha occ. eigenvalues -- -0.54551 -0.52875 -0.52014 -0.48001 -0.46750 Alpha occ. eigenvalues -- -0.44691 -0.43507 -0.42301 -0.41782 -0.39231 Alpha occ. eigenvalues -- -0.38152 -0.36637 -0.36321 -0.35277 -0.32660 Alpha occ. eigenvalues -- -0.32422 -0.30625 -0.30050 -0.27648 -0.26690 Alpha virt. eigenvalues -- 0.02242 0.06449 0.06622 0.08079 0.09061 Alpha virt. eigenvalues -- 0.11433 0.12843 0.13247 0.15344 0.15681 Alpha virt. eigenvalues -- 0.15987 0.17985 0.18819 0.19965 0.20499 Alpha virt. eigenvalues -- 0.23211 0.25210 0.27851 0.33727 0.34537 Alpha virt. eigenvalues -- 0.36312 0.39729 0.50974 0.54610 0.56960 Alpha virt. eigenvalues -- 0.57130 0.58607 0.59743 0.61601 0.65924 Alpha virt. eigenvalues -- 0.67927 0.69532 0.74384 0.76105 0.76373 Alpha virt. eigenvalues -- 0.80655 0.82622 0.82918 0.83291 0.85261 Alpha virt. eigenvalues -- 0.86426 0.88257 0.90108 0.91428 0.92897 Alpha virt. eigenvalues -- 0.94669 0.96213 0.97093 0.97530 0.98860 Alpha virt. eigenvalues -- 0.99117 1.00721 1.01510 1.03918 1.07744 Alpha virt. eigenvalues -- 1.08470 1.12730 1.15230 1.17272 1.19542 Alpha virt. eigenvalues -- 1.20893 1.22882 1.25575 1.28402 1.32140 Alpha virt. eigenvalues -- 1.35796 1.35986 1.39764 1.45163 1.47510 Alpha virt. eigenvalues -- 1.55897 1.58076 1.62757 1.65070 1.66898 Alpha virt. eigenvalues -- 1.68722 1.71943 1.72493 1.73938 1.74946 Alpha virt. eigenvalues -- 1.76288 1.78652 1.80659 1.81512 1.82491 Alpha virt. eigenvalues -- 1.89644 1.90356 1.93547 1.95860 1.97935 Alpha virt. eigenvalues -- 2.01080 2.03126 2.04802 2.08211 2.09912 Alpha virt. eigenvalues -- 2.11394 2.15484 2.18578 2.22613 2.29416 Alpha virt. eigenvalues -- 2.31277 2.36133 2.37788 2.40510 2.41925 Alpha virt. eigenvalues -- 2.44148 2.46856 2.51558 2.57488 2.62525 Alpha virt. eigenvalues -- 2.64754 2.70849 2.72503 2.82222 2.89144 Alpha virt. eigenvalues -- 2.90968 2.93924 3.48685 3.63866 3.73601 Alpha virt. eigenvalues -- 3.76478 3.83146 3.90734 3.98892 4.23776 Alpha virt. eigenvalues -- 4.32730 4.53900 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.153297 2 O -0.526861 3 O -0.529263 4 C -0.058043 5 O -0.648461 6 O -0.659038 7 C 0.111538 8 O -0.625027 9 O -0.610603 10 C -0.034431 11 H 0.165571 12 H 0.166777 13 H 0.443958 14 H 0.442000 15 H 0.148712 16 H 0.408763 17 H 0.395926 18 H 0.117919 19 H 0.137264 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.153297 2 O -0.526861 3 O -0.529263 4 C 0.274305 5 O -0.204503 6 O -0.217037 7 C 0.260250 8 O -0.216263 9 O -0.214677 10 C 0.220752 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2374.7597 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0383 Y= 3.0290 Z= 2.8652 Tot= 4.1696 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C3H9O6P1\MILO\17-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\DL_alpha_glycerol_phosphate_148805\\0,1\P,1.5 019925895,-1.3553445165,0.122480181\O,0.6923810281,0.0224319621,0.1750 537834\O,2.9593199444,-1.1868910227,-0.0186986594\C,-0.7560322721,0.07 00790506,0.2298187403\O,0.9350144019,-2.0895632966,1.4431099585\O,0.81 62960935,-2.238918813,-1.0574213298\C,-1.1413200728,1.5351784746,0.040 1282162\O,-0.6125735278,2.029708966,-1.1784158075\O,-2.9562043659,3.06 9700696,0.2111780174\C,-2.6543563491,1.6995286003,0.0019226786\H,-1.08 78620265,-0.3172957583,1.1980788475\H,-1.1632435063,-0.5473813311,-0.5 77794739\H,1.3920716775,-2.9301648141,1.6103912923\H,1.379657626,-2.21 26391374,-1.8489950783\H,-0.7587365822,2.111407483,0.8973721728\H,0.35 10913911,1.9219388033,-1.1248647662\H,-3.8839582237,3.2114066994,-0.02 7848976\H,-3.1103933633,1.0672790856,0.7831966566\H,-3.0121322643,1.34 51520303,-0.9764036366\\Version=IA64L-G03RevC.02\State=1-A\HF=-912.479 8289\RMSD=6.806e-09\RMSF=5.288e-06\Dipole=-1.1491132,-1.1684061,-0.074 0331\PG=C01 [X(C3H9O6P1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 1 hours 15 minutes 37.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:13:57 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-18156.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21473. 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 17-May-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------------- DL_alpha_glycerol_phosphate_148805 ---------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,1.5019925895,-1.3553445165,0.122480181 O,0,0.6923810281,0.0224319621,0.1750537834 O,0,2.9593199444,-1.1868910227,-0.0186986594 C,0,-0.7560322721,0.0700790506,0.2298187403 O,0,0.9350144019,-2.0895632966,1.4431099585 O,0,0.8162960935,-2.238918813,-1.0574213298 C,0,-1.1413200728,1.5351784746,0.0401282162 O,0,-0.6125735278,2.029708966,-1.1784158075 O,0,-2.9562043659,3.069700696,0.2111780174 C,0,-2.6543563491,1.6995286003,0.0019226786 H,0,-1.0878620265,-0.3172957583,1.1980788475 H,0,-1.1632435063,-0.5473813311,-0.577794739 H,0,1.3920716775,-2.9301648141,1.6103912923 H,0,1.379657626,-2.2126391374,-1.8489950783 H,0,-0.7587365822,2.111407483,0.8973721728 H,0,0.3510913911,1.9219388033,-1.1248647662 H,0,-3.8839582237,3.2114066994,-0.027848976 H,0,-3.1103933633,1.0672790856,0.7831966566 H,0,-3.0121322643,1.3451520303,-0.9764036366 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598907 0.000000 3 O 1.473808 2.576628 0.000000 4 C 2.672458 1.450231 3.930086 0.000000 5 O 1.613879 2.475351 2.655092 2.999295 0.000000 6 O 1.625746 2.578383 2.603509 3.075821 2.507799 7 C 3.917781 2.380980 4.922232 1.526743 4.406617 8 O 4.197893 2.750263 4.944682 2.417407 5.122092 9 O 6.282071 4.753875 7.291423 3.720058 6.578544 10 C 5.159653 3.747436 6.312306 2.512106 5.414593 11 H 2.990285 2.081168 4.314676 1.094394 2.700556 12 H 2.871702 2.082021 4.209167 1.095134 3.296220 13 H 2.169337 3.356723 2.854681 3.939771 0.971337 14 H 2.153285 3.092679 2.626305 3.754123 3.324276 15 H 4.210668 2.644108 5.053900 2.147710 4.562322 16 H 3.690668 2.326885 4.206101 2.547602 4.798709 17 H 7.063022 5.581542 8.134836 4.440524 7.313447 18 H 5.251643 3.990318 6.524242 2.616037 5.173632 19 H 5.373784 4.098641 6.556423 2.858456 5.764658 6 7 8 9 10 6 O 0.000000 7 C 4.390978 0.000000 8 O 4.503054 1.417386 0.000000 9 O 6.634949 2.382818 2.916361 0.000000 10 C 5.355278 1.522416 2.381406 1.418546 0.000000 11 H 3.522178 2.185262 3.373730 3.992045 2.819978 12 H 2.647625 2.172410 2.702846 4.113450 2.758277 13 H 2.815415 5.368714 6.032943 7.540802 6.355691 14 H 0.971934 4.895942 4.734573 7.137726 5.916437 15 H 5.022677 1.101489 2.082531 2.493602 2.136551 16 H 4.187326 1.932378 0.971150 3.747075 3.217426 17 H 7.270382 3.215031 3.663628 0.968474 1.948995 18 H 5.453229 2.155999 3.318629 2.088222 1.103675 19 H 5.244901 2.137612 2.503459 2.094647 1.100322 11 12 13 14 15 11 H 0.000000 12 H 1.792303 0.000000 13 H 3.625901 4.122554 0.000000 14 H 4.354956 3.294750 3.533037 0.000000 15 H 2.469281 3.067393 5.527370 5.550914 0.000000 16 H 3.532821 2.947887 5.666408 4.321695 2.314532 17 H 4.666133 4.672603 8.260704 7.774477 3.439919 18 H 2.485922 2.872424 6.077499 6.151980 2.575564 19 H 3.345881 2.675624 6.660845 5.719013 3.029187 16 17 18 19 16 H 0.000000 17 H 4.560901 0.000000 18 H 4.043887 2.419397 0.000000 19 H 3.415552 2.267762 1.784114 0.000000 Framework group C1[X(C3H9O6P)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.023478 -0.057040 -0.101112 2 8 0 0.479136 -0.282034 -0.448802 3 8 0 2.925112 -1.045784 -0.718813 4 6 0 -0.572867 0.534100 0.125988 5 8 0 2.198487 1.498144 -0.495292 6 8 0 2.117789 0.008565 1.520570 7 6 0 -1.890075 -0.129808 -0.267884 8 8 0 -1.918014 -1.473717 0.181681 9 8 0 -4.248869 0.200505 -0.337218 10 6 0 -3.074112 0.601470 0.349400 11 1 0 -0.492397 1.550026 -0.272908 12 1 0 -0.455558 0.551003 1.214689 13 1 0 3.122916 1.786069 -0.417667 14 1 0 2.463533 -0.834800 1.857989 15 1 0 -1.993483 -0.079400 -1.363349 16 1 0 -1.160497 -1.918807 -0.232078 17 1 0 -5.012755 0.487084 0.184598 18 1 0 -2.915365 1.690402 0.264984 19 1 0 -3.115376 0.344027 1.418385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8323546 0.4787191 0.4592201 145 basis functions, 222 primitive gaussians, 145 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 708.8581389358 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RPBE+HF-PBE) = -907.066233368 A.U. after 12 cycles Convg = 0.2365D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 145 NOA= 45 NOB= 45 NVA= 100 NVB= 100 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 439.2837 Anisotropy = 216.6950 XX= 457.8488 YX= -62.4255 ZX= -62.9414 XY= -95.8070 YY= 460.3034 ZY= 56.3702 XZ= -69.7449 YZ= 69.9298 ZZ= 399.6989 Eigenvalues: 353.8912 380.2128 583.7470 2 O Isotropic = 280.2544 Anisotropy = 96.1223 XX= 320.5912 YX= 28.5233 ZX= 28.2794 XY= 36.4908 YY= 252.3422 ZY= 0.3001 XZ= 32.0970 YZ= 2.1460 ZZ= 267.8297 Eigenvalues: 235.1766 261.2506 344.3359 3 O Isotropic = 204.5161 Anisotropy = 87.5812 XX= 202.0822 YX= -31.5214 ZX= -20.8367 XY= -31.3968 YY= 217.0879 ZY= 33.9853 XZ= -27.5022 YZ= 24.4565 ZZ= 194.3781 Eigenvalues: 173.2603 177.3844 262.9036 4 C Isotropic = 141.7075 Anisotropy = 54.6311 XX= 166.8923 YX= -11.7573 ZX= -15.9404 XY= -17.8746 YY= 136.6987 ZY= 16.7689 XZ= -10.9138 YZ= 7.4119 ZZ= 121.5314 Eigenvalues: 114.3133 132.6809 178.1282 5 O Isotropic = 267.1153 Anisotropy = 80.0086 XX= 232.7985 YX= -7.9121 ZX= -3.1598 XY= 23.7894 YY= 315.1917 ZY= -16.4255 XZ= -5.8250 YZ= -17.6224 ZZ= 253.3559 Eigenvalues: 231.5926 249.2990 320.4544 6 O Isotropic = 264.1990 Anisotropy = 97.7291 XX= 223.7576 YX= 0.1353 ZX= -16.0568 XY= -2.1317 YY= 239.9627 ZY= 8.2898 XZ= 1.9920 YZ= -9.9803 ZZ= 328.8766 Eigenvalues: 223.2231 240.0221 329.3517 7 C Isotropic = 141.0560 Anisotropy = 20.4784 XX= 142.7008 YX= -3.9945 ZX= 1.5530 XY= -1.6798 YY= 153.3830 ZY= -8.8463 XZ= 0.6730 YZ= 0.8811 ZZ= 127.0844 Eigenvalues: 126.4650 141.9949 154.7083 8 O Isotropic = 310.2912 Anisotropy = 29.7119 XX= 309.5341 YX= -30.5587 ZX= 0.5253 XY= -11.1689 YY= 296.7498 ZY= 3.5527 XZ= -21.7514 YZ= -23.8334 ZZ= 324.5898 Eigenvalues: 276.9204 323.8541 330.0991 9 O Isotropic = 322.0218 Anisotropy = 105.2300 XX= 349.2527 YX= -20.9864 ZX= -25.8533 XY= -51.1244 YY= 291.4912 ZY= 3.2014 XZ= -56.6076 YZ= 15.1248 ZZ= 325.3216 Eigenvalues: 271.6136 302.2768 392.1751 10 C Isotropic = 146.5646 Anisotropy = 44.5240 XX= 171.3587 YX= 1.0250 ZX= 15.5626 XY= 0.9045 YY= 134.1030 ZY= 6.0680 XZ= 12.6197 YZ= 3.6852 ZZ= 134.2322 Eigenvalues: 126.8712 136.5753 176.2473 11 H Isotropic = 28.0427 Anisotropy = 5.8002 XX= 30.7715 YX= -1.4475 ZX= -1.3046 XY= -0.3415 YY= 31.1986 ZY= -1.5388 XZ= -1.0737 YZ= -0.8483 ZZ= 22.1582 Eigenvalues: 21.8150 30.4037 31.9095 12 H Isotropic = 28.2857 Anisotropy = 7.0721 XX= 31.5207 YX= -1.9073 ZX= -1.7578 XY= -0.7790 YY= 23.8164 ZY= 4.3098 XZ= -0.5427 YZ= 2.6791 ZZ= 29.5199 Eigenvalues: 22.1009 29.7557 33.0004 13 H Isotropic = 29.3189 Anisotropy = 19.2223 XX= 36.1140 YX= 8.6423 ZX= -0.2158 XY= 8.8709 YY= 29.2900 ZY= -1.1264 XZ= -0.2985 YZ= -1.0104 ZZ= 22.5529 Eigenvalues: 22.0772 23.7459 42.1338 14 H Isotropic = 29.5025 Anisotropy = 18.0282 XX= 25.3722 YX= -4.2995 ZX= 4.1191 XY= -4.5774 YY= 32.2110 ZY= -7.7708 XZ= 4.1377 YZ= -7.5321 ZZ= 30.9241 Eigenvalues: 23.0956 23.8905 41.5212 15 H Isotropic = 27.7485 Anisotropy = 6.3936 XX= 27.1902 YX= 0.0948 ZX= 1.1927 XY= -0.3238 YY= 25.3196 ZY= -3.0097 XZ= 1.3033 YZ= -1.9778 ZZ= 30.7358 Eigenvalues: 24.3016 26.9331 32.0109 16 H Isotropic = 30.8498 Anisotropy = 17.8140 XX= 35.0370 YX= -5.4310 ZX= -6.5834 XY= -5.1330 YY= 34.6512 ZY= 3.2609 XZ= -5.8657 YZ= 4.4244 ZZ= 22.8612 Eigenvalues: 20.0609 29.7627 42.7258 17 H Isotropic = 32.8249 Anisotropy = 20.8685 XX= 43.3656 YX= -3.6028 ZX= -6.1796 XY= -3.6039 YY= 25.1386 ZY= 3.9742 XZ= -5.8938 YZ= 3.6900 ZZ= 29.9706 Eigenvalues: 23.0207 28.7169 46.7373 18 H Isotropic = 28.5254 Anisotropy = 6.0182 XX= 30.4429 YX= 1.2969 ZX= 0.7617 XY= -0.7490 YY= 32.2386 ZY= 1.1471 XZ= 1.0573 YZ= 1.7346 ZZ= 22.8947 Eigenvalues: 22.5836 30.4551 32.5376 19 H Isotropic = 28.3021 Anisotropy = 5.3910 XX= 29.3572 YX= -0.3605 ZX= 1.0794 XY= -0.1968 YY= 23.8086 ZY= 1.5729 XZ= -0.3929 YZ= 0.3774 ZZ= 31.7406 Eigenvalues: 23.6726 29.3376 31.8961 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92843 -19.16089 -19.15730 -19.15574 -19.10208 Alpha occ. eigenvalues -- -19.09723 -19.07255 -10.24443 -10.22802 -10.22575 Alpha occ. eigenvalues -- -6.72182 -4.85445 -4.85410 -4.85318 -1.13379 Alpha occ. eigenvalues -- -1.07488 -1.06478 -1.05124 -1.03288 -0.99132 Alpha occ. eigenvalues -- -0.80392 -0.71956 -0.64730 -0.61015 -0.57229 Alpha occ. eigenvalues -- -0.55528 -0.53882 -0.52863 -0.48631 -0.46229 Alpha occ. eigenvalues -- -0.44553 -0.43708 -0.42576 -0.42390 -0.38797 Alpha occ. eigenvalues -- -0.37657 -0.36114 -0.35887 -0.34253 -0.32388 Alpha occ. eigenvalues -- -0.31586 -0.30165 -0.29542 -0.26875 -0.25999 Alpha virt. eigenvalues -- 0.05864 0.10196 0.10835 0.11887 0.13016 Alpha virt. eigenvalues -- 0.15162 0.15886 0.17434 0.19144 0.19464 Alpha virt. eigenvalues -- 0.19821 0.22019 0.22460 0.23399 0.24181 Alpha virt. eigenvalues -- 0.27463 0.29386 0.32169 0.47232 0.49185 Alpha virt. eigenvalues -- 0.49480 0.55649 0.64058 0.66923 0.70442 Alpha virt. eigenvalues -- 0.73011 0.76329 0.76849 0.78404 0.83223 Alpha virt. eigenvalues -- 0.84628 0.89288 0.91601 0.94067 0.94517 Alpha virt. eigenvalues -- 1.01903 1.02740 1.03542 1.04346 1.05662 Alpha virt. eigenvalues -- 1.07216 1.07820 1.09512 1.11420 1.16766 Alpha virt. eigenvalues -- 1.45379 1.47935 1.50231 1.52300 1.53190 Alpha virt. eigenvalues -- 1.55206 1.57152 1.60128 1.61705 1.62146 Alpha virt. eigenvalues -- 1.63326 1.64324 1.67934 1.68946 1.71451 Alpha virt. eigenvalues -- 1.72645 1.75240 1.79336 1.92381 1.96838 Alpha virt. eigenvalues -- 1.97921 2.03347 2.05765 2.07012 2.07050 Alpha virt. eigenvalues -- 2.09400 2.15553 2.15914 2.17230 2.18781 Alpha virt. eigenvalues -- 2.20788 2.22513 2.26274 2.28334 2.40346 Alpha virt. eigenvalues -- 2.44128 2.51478 2.55239 2.57410 2.59394 Alpha virt. eigenvalues -- 2.61573 2.66188 2.75564 2.77084 2.78831 Alpha virt. eigenvalues -- 2.82078 2.84539 2.86466 2.93806 3.00434 Alpha virt. eigenvalues -- 3.16865 3.23351 3.29207 3.37061 3.46055 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.197341 2 O -0.578201 3 O -0.499985 4 C -0.039546 5 O -0.514195 6 O -0.519201 7 C -0.006000 8 O -0.473618 9 O -0.476105 10 C 0.002033 11 H 0.172605 12 H 0.172962 13 H 0.298381 14 H 0.297194 15 H 0.180814 16 H 0.263542 17 H 0.256181 18 H 0.119126 19 H 0.146673 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.197341 2 O -0.578201 3 O -0.499985 4 C 0.306021 5 O -0.215814 6 O -0.222007 7 C 0.174814 8 O -0.210076 9 O -0.219925 10 C 0.267832 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2372.3541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4122 Y= 2.9913 Z= 2.9934 Tot= 4.2518 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C3H9O6P1\MILO\17-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\DL_alpha_glycerol_phos phate_148805\\0,1\P,0,1.5019925895,-1.3553445165,0.122480181\O,0,0.692 3810281,0.0224319621,0.1750537834\O,0,2.9593199444,-1.1868910227,-0.01 86986594\C,0,-0.7560322721,0.0700790506,0.2298187403\O,0,0.9350144019, -2.0895632966,1.4431099585\O,0,0.8162960935,-2.238918813,-1.0574213298 \C,0,-1.1413200728,1.5351784746,0.0401282162\O,0,-0.6125735278,2.02970 8966,-1.1784158075\O,0,-2.9562043659,3.069700696,0.2111780174\C,0,-2.6 543563491,1.6995286003,0.0019226786\H,0,-1.0878620265,-0.3172957583,1. 1980788475\H,0,-1.1632435063,-0.5473813311,-0.577794739\H,0,1.39207167 75,-2.9301648141,1.6103912923\H,0,1.379657626,-2.2126391374,-1.8489950 783\H,0,-0.7587365822,2.111407483,0.8973721728\H,0,0.3510913911,1.9219 388033,-1.1248647662\H,0,-3.8839582237,3.2114066994,-0.027848976\H,0,- 3.1103933633,1.0672790856,0.7831966566\H,0,-3.0121322643,1.3451520303, -0.9764036366\\Version=IA64L-G03RevC.02\State=1-A\HF=-907.0662334\RMSD =2.365e-09\Dipole=-1.0594851,-1.2893076,-0.115809\PG=C01 [X(C3H9O6P1)] \\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 59.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:15:11 2006.