Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7388.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7389. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------------- 4_Nitrophenyl_phosphate_6198 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -1.3076 -2.2187 0.9338 O -0.9899 -1.6279 -0.3627 O -2.0404 -3.4441 0.7571 O -0.1016 -2.5013 1.6766 O -2.1238 -1.331 1.724 O 2.9284 3.1752 -0.5299 O 1.2519 4.1503 -0.5299 N 1.7627 3.0955 -0.5609 C -0.3512 -0.5414 -0.5234 C 1.0882 1.9331 -0.6045 C 1.0572 -0.5366 -0.5921 C -1.0431 0.6841 -0.5929 C -0.3307 1.8962 -0.6227 C 1.758 0.682 -0.6218 H -2.8373 -3.4315 0.3826 H -0.1336 -2.6597 2.5404 H 1.576 -1.4189 -0.5945 H -2.0664 0.6985 -0.5957 H 2.7797 0.6358 -0.6412 H -0.8766 2.7605 -0.6423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 estimate D2E/DX2 ! ! R2 R(1,3) 1.4387 estimate D2E/DX2 ! ! R3 R(1,4) 1.4443 estimate D2E/DX2 ! ! R4 R(1,5) 1.4417 estimate D2E/DX2 ! ! R5 R(2,9) 1.2705 estimate D2E/DX2 ! ! R6 R(3,15) 0.8806 estimate D2E/DX2 ! ! R7 R(4,16) 0.8788 estimate D2E/DX2 ! ! R8 R(6,8) 1.1688 estimate D2E/DX2 ! ! R9 R(7,8) 1.1724 estimate D2E/DX2 ! ! R10 R(8,10) 1.3446 estimate D2E/DX2 ! ! R11 R(9,11) 1.4101 estimate D2E/DX2 ! ! R12 R(9,12) 1.409 estimate D2E/DX2 ! ! R13 R(10,13) 1.4195 estimate D2E/DX2 ! ! R14 R(10,14) 1.4192 estimate D2E/DX2 ! ! R15 R(11,14) 1.4061 estimate D2E/DX2 ! ! R16 R(11,17) 1.0235 estimate D2E/DX2 ! ! R17 R(12,13) 1.4063 estimate D2E/DX2 ! ! R18 R(12,18) 1.0234 estimate D2E/DX2 ! ! R19 R(13,20) 1.0225 estimate D2E/DX2 ! ! R20 R(14,19) 1.0229 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2731 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7466 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1497 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7729 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.6616 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.1379 estimate D2E/DX2 ! ! A7 A(1,2,9) 124.6003 estimate D2E/DX2 ! ! A8 A(1,3,15) 120.0651 estimate D2E/DX2 ! ! A9 A(1,4,16) 120.6894 estimate D2E/DX2 ! ! A10 A(6,8,7) 111.8684 estimate D2E/DX2 ! ! A11 A(6,8,10) 124.0619 estimate D2E/DX2 ! ! A12 A(7,8,10) 124.0612 estimate D2E/DX2 ! ! A13 A(2,9,11) 120.7423 estimate D2E/DX2 ! ! A14 A(2,9,12) 120.2087 estimate D2E/DX2 ! ! A15 A(11,9,12) 119.0185 estimate D2E/DX2 ! ! A16 A(8,10,13) 121.6213 estimate D2E/DX2 ! ! A17 A(8,10,14) 121.7171 estimate D2E/DX2 ! ! A18 A(13,10,14) 116.659 estimate D2E/DX2 ! ! A19 A(9,11,14) 120.1192 estimate D2E/DX2 ! ! A20 A(9,11,17) 120.2284 estimate D2E/DX2 ! ! A21 A(14,11,17) 119.6309 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.1284 estimate D2E/DX2 ! ! A23 A(9,12,18) 120.2228 estimate D2E/DX2 ! ! A24 A(13,12,18) 119.627 estimate D2E/DX2 ! ! A25 A(10,13,12) 121.9049 estimate D2E/DX2 ! ! A26 A(10,13,20) 120.7945 estimate D2E/DX2 ! ! A27 A(12,13,20) 117.2928 estimate D2E/DX2 ! ! A28 A(10,14,11) 121.9062 estimate D2E/DX2 ! ! A29 A(10,14,19) 120.759 estimate D2E/DX2 ! ! A30 A(11,14,19) 117.3274 estimate D2E/DX2 ! ! D1 D(3,1,2,9) 179.8654 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -59.6851 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 60.5453 estimate D2E/DX2 ! ! D4 D(2,1,3,15) -63.6655 estimate D2E/DX2 ! ! D5 D(4,1,3,15) 174.7067 estimate D2E/DX2 ! ! D6 D(5,1,3,15) 57.752 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 164.0165 estimate D2E/DX2 ! ! D8 D(3,1,4,16) -74.645 estimate D2E/DX2 ! ! D9 D(5,1,4,16) 42.0052 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 87.7121 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -90.2601 estimate D2E/DX2 ! ! D12 D(6,8,10,13) 179.1401 estimate D2E/DX2 ! ! D13 D(6,8,10,14) -0.2513 estimate D2E/DX2 ! ! D14 D(7,8,10,13) 0.2917 estimate D2E/DX2 ! ! D15 D(7,8,10,14) -179.0996 estimate D2E/DX2 ! ! D16 D(2,9,11,14) -172.984 estimate D2E/DX2 ! ! D17 D(2,9,11,17) 5.3226 estimate D2E/DX2 ! ! D18 D(12,9,11,14) 5.0121 estimate D2E/DX2 ! ! D19 D(12,9,11,17) -176.6814 estimate D2E/DX2 ! ! D20 D(2,9,12,13) 172.9992 estimate D2E/DX2 ! ! D21 D(2,9,12,18) -5.2974 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -5.0078 estimate D2E/DX2 ! ! D23 D(11,9,12,18) 176.6956 estimate D2E/DX2 ! ! D24 D(8,10,13,12) -176.3821 estimate D2E/DX2 ! ! D25 D(8,10,13,20) 2.5707 estimate D2E/DX2 ! ! D26 D(14,10,13,12) 3.0385 estimate D2E/DX2 ! ! D27 D(14,10,13,20) -178.0086 estimate D2E/DX2 ! ! D28 D(8,10,14,11) 176.3863 estimate D2E/DX2 ! ! D29 D(8,10,14,19) -2.6017 estimate D2E/DX2 ! ! D30 D(13,10,14,11) -3.0338 estimate D2E/DX2 ! ! D31 D(13,10,14,19) 177.9783 estimate D2E/DX2 ! ! D32 D(9,11,14,10) -0.9497 estimate D2E/DX2 ! ! D33 D(9,11,14,19) 178.0714 estimate D2E/DX2 ! ! D34 D(17,11,14,10) -179.2664 estimate D2E/DX2 ! ! D35 D(17,11,14,19) -0.2453 estimate D2E/DX2 ! ! D36 D(9,12,13,10) 0.9425 estimate D2E/DX2 ! ! D37 D(9,12,13,20) -178.0453 estimate D2E/DX2 ! ! D38 D(18,12,13,10) 179.2492 estimate D2E/DX2 ! ! D39 D(18,12,13,20) 0.2614 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 99 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.459757 0.000000 3 O 1.438688 2.378252 0.000000 4 O 1.444317 2.389696 2.343778 0.000000 5 O 1.441738 2.393365 2.325305 2.336909 0.000000 6 O 7.012865 6.200871 8.376185 6.802367 7.135168 7 O 7.018377 6.200098 8.376785 7.137534 6.820562 8 N 6.316771 5.470521 7.679001 6.309215 6.318192 9 C 2.418981 1.270529 3.594265 2.956942 2.969240 10 C 5.034249 4.130095 6.368389 5.126689 5.137432 11 C 3.278736 2.331132 4.457468 3.217120 4.014244 12 C 3.290444 2.324041 4.456360 4.022913 3.255237 13 C 4.506598 3.594638 5.774576 4.967623 4.374589 14 C 4.497983 3.599128 5.775284 4.344439 4.962189 15 H 2.028469 2.687254 0.880601 3.166033 2.592400 16 H 2.038117 3.197788 2.726046 0.878786 2.528408 17 H 3.360138 2.584812 4.359657 3.023876 4.367114 18 H 3.380119 2.573962 4.357967 4.388907 3.082722 19 H 5.228271 4.405881 6.467936 4.849277 5.788505 20 H 5.240447 4.398758 6.466051 5.802108 4.888277 6 7 8 9 10 6 O 0.000000 7 O 1.939452 0.000000 8 N 1.168833 1.172382 0.000000 9 C 4.956706 4.958026 4.206783 0.000000 10 C 2.221422 2.224486 1.344628 2.863844 0.000000 11 C 4.157249 4.691355 3.700115 1.410083 2.469926 12 C 4.688535 4.157588 3.699782 1.409044 2.470339 13 C 3.502311 2.755758 2.413392 2.439708 1.419496 14 C 2.755781 3.506236 2.414273 2.440310 1.419219 15 H 8.816146 8.662442 8.040642 3.918444 6.720331 16 H 7.269707 7.597529 6.807080 3.731141 5.698860 17 H 4.789459 5.578997 4.518384 2.118764 3.387322 18 H 5.575518 4.788566 4.517613 2.117662 3.387597 19 H 2.546184 3.833832 2.662867 3.346970 2.132019 20 H 3.829182 2.544541 2.661720 3.345553 2.132243 11 12 13 14 15 11 C 0.000000 12 C 2.429273 0.000000 13 C 2.801021 1.406267 0.000000 14 C 1.406054 2.801250 2.415978 0.000000 15 H 4.949507 4.594444 5.973111 6.248719 0.000000 16 H 3.967129 4.671805 5.549800 4.974396 3.544259 17 H 1.023529 3.358913 3.824420 2.108945 4.947979 18 H 3.358923 1.023405 2.108997 3.824525 4.313729 19 H 2.084212 3.823410 3.356120 1.022928 7.010120 20 H 3.822692 2.083651 1.022451 3.355846 6.575380 16 17 18 19 20 16 H 0.000000 17 H 3.780200 0.000000 18 H 4.984812 4.213130 0.000000 19 H 5.428648 2.381778 4.846719 0.000000 20 H 6.329312 4.846124 2.381101 4.228816 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.660384 0.008069 0.187607 2 8 0 1.692173 -0.077548 -0.901487 3 8 0 4.000966 -0.045543 -0.331807 4 8 0 2.495725 1.240267 0.922881 5 8 0 2.504379 -1.089139 1.109781 6 8 0 -4.280180 0.994631 0.376101 7 8 0 -4.286736 -0.941210 0.494203 8 7 0 -3.656124 0.015113 0.244693 9 6 0 0.430997 -0.058109 -0.748834 10 6 0 -2.364018 -0.010540 -0.126559 11 6 0 -0.272218 1.163641 -0.714949 12 6 0 -0.279877 -1.261170 -0.567983 13 6 0 -1.650092 -1.230900 -0.253049 14 6 0 -1.642246 1.180643 -0.399161 15 1 0 4.284539 -0.768337 -0.747274 16 1 0 2.856246 1.339637 1.718126 17 1 0 0.216695 2.044755 -0.894438 18 1 0 0.203099 -2.160619 -0.639280 19 1 0 -2.103195 2.092862 -0.357161 20 1 0 -2.116161 -2.128175 -0.101117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0630727 0.2891657 0.2759497 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1065.0007521001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.49992659 A.U. after 16 cycles Convg = 0.3667D-08 -V/T = 2.0043 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22927 -19.23817 -19.20714 -19.20579 -19.14878 Alpha occ. eigenvalues -- -19.14782 -19.06065 -14.56296 -10.29909 -10.25817 Alpha occ. eigenvalues -- -10.23057 -10.22878 -10.22199 -10.21882 -6.69068 Alpha occ. eigenvalues -- -4.85427 -4.85375 -4.85010 -1.28182 -1.21908 Alpha occ. eigenvalues -- -1.15514 -1.12487 -1.05352 -0.94649 -0.90737 Alpha occ. eigenvalues -- -0.84886 -0.78760 -0.77395 -0.71242 -0.66621 Alpha occ. eigenvalues -- -0.65925 -0.65350 -0.60138 -0.56280 -0.54449 Alpha occ. eigenvalues -- -0.53731 -0.53137 -0.49391 -0.49275 -0.48043 Alpha occ. eigenvalues -- -0.47850 -0.46091 -0.44779 -0.43259 -0.42581 Alpha occ. eigenvalues -- -0.41838 -0.38541 -0.37320 -0.33985 -0.32072 Alpha occ. eigenvalues -- -0.29282 -0.28353 -0.27938 -0.26631 -0.26306 Alpha occ. eigenvalues -- -0.25018 Alpha virt. eigenvalues -- -0.08665 -0.03767 0.01789 0.04391 0.08080 Alpha virt. eigenvalues -- 0.10028 0.13094 0.13313 0.15226 0.16775 Alpha virt. eigenvalues -- 0.17455 0.19001 0.20242 0.21072 0.22395 Alpha virt. eigenvalues -- 0.23309 0.24543 0.30426 0.30637 0.31501 Alpha virt. eigenvalues -- 0.33747 0.35291 0.35683 0.38416 0.40570 Alpha virt. eigenvalues -- 0.42083 0.48007 0.49214 0.49568 0.52819 Alpha virt. eigenvalues -- 0.55468 0.55965 0.56320 0.56852 0.58217 Alpha virt. eigenvalues -- 0.59005 0.61030 0.61689 0.64100 0.65309 Alpha virt. eigenvalues -- 0.65405 0.71588 0.72360 0.74498 0.74804 Alpha virt. eigenvalues -- 0.78138 0.78528 0.79149 0.81557 0.83568 Alpha virt. eigenvalues -- 0.85683 0.85884 0.87658 0.87804 0.91368 Alpha virt. eigenvalues -- 0.92073 0.92664 0.94434 0.95174 0.95733 Alpha virt. eigenvalues -- 0.96701 0.97323 0.98592 0.99341 1.00041 Alpha virt. eigenvalues -- 1.01935 1.03602 1.04404 1.04811 1.07991 Alpha virt. eigenvalues -- 1.10577 1.12695 1.14569 1.15787 1.16863 Alpha virt. eigenvalues -- 1.21486 1.21969 1.23794 1.27402 1.28247 Alpha virt. eigenvalues -- 1.28634 1.30336 1.31365 1.34794 1.35198 Alpha virt. eigenvalues -- 1.38603 1.39725 1.40715 1.41972 1.45324 Alpha virt. eigenvalues -- 1.47420 1.48067 1.49637 1.53088 1.55302 Alpha virt. eigenvalues -- 1.63820 1.64852 1.69504 1.70783 1.73000 Alpha virt. eigenvalues -- 1.75198 1.76625 1.77788 1.80486 1.81884 Alpha virt. eigenvalues -- 1.83535 1.85267 1.87736 1.88961 1.90022 Alpha virt. eigenvalues -- 1.90550 1.92541 1.94989 1.96219 1.98707 Alpha virt. eigenvalues -- 1.99898 2.02317 2.02759 2.05080 2.08191 Alpha virt. eigenvalues -- 2.08769 2.10110 2.10575 2.11233 2.21119 Alpha virt. eigenvalues -- 2.23320 2.24436 2.25791 2.26724 2.29468 Alpha virt. eigenvalues -- 2.35919 2.38903 2.44764 2.47111 2.52477 Alpha virt. eigenvalues -- 2.54927 2.60379 2.62829 2.63963 2.65116 Alpha virt. eigenvalues -- 2.66686 2.69392 2.72754 2.73543 2.77645 Alpha virt. eigenvalues -- 2.79423 2.82496 2.89143 2.92260 2.95298 Alpha virt. eigenvalues -- 2.98781 3.03294 3.06875 3.12470 3.32203 Alpha virt. eigenvalues -- 3.40495 3.42599 3.74582 3.75654 3.78785 Alpha virt. eigenvalues -- 3.95648 4.04526 4.08355 4.08907 4.09410 Alpha virt. eigenvalues -- 4.11080 4.31014 4.31372 4.47262 4.76750 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.787478 2 O -0.424155 3 O -0.482216 4 O -0.511430 5 O -0.585669 6 O -0.421106 7 O -0.421366 8 N 0.355453 9 C 0.358162 10 C 0.343060 11 C -0.151895 12 C -0.126748 13 C -0.151177 14 C -0.150288 15 H 0.452801 16 H 0.456782 17 H 0.154405 18 H 0.165455 19 H 0.174682 20 H 0.177772 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.787478 2 O -0.424155 3 O -0.029415 4 O -0.054648 5 O -0.585669 6 O -0.421106 7 O -0.421366 8 N 0.355453 9 C 0.358162 10 C 0.343060 11 C 0.002510 12 C 0.038706 13 C 0.026595 14 C 0.024394 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3703.6273 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1555 Y= 1.7151 Z= -2.9015 Tot= 7.0179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.189137968 RMS 0.050826278 Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01857 0.01907 0.01923 0.01962 0.01975 Eigenvalues --- 0.01987 0.01990 0.02040 0.02241 0.02424 Eigenvalues --- 0.02426 0.03404 0.05268 0.05472 0.05547 Eigenvalues --- 0.13020 0.14937 0.15835 0.15992 0.15993 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.21982 Eigenvalues --- 0.22573 0.22649 0.22922 0.23995 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.39919 Eigenvalues --- 0.39998 0.43036 0.43445 0.43780 0.43799 Eigenvalues --- 0.43874 0.43949 0.44197 0.44615 0.56180 Eigenvalues --- 0.76090 0.76763 0.77368 0.91712 0.98523 Eigenvalues --- 0.99725 1.01173 1.20021 1.221841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.049D+00 exceeds max=3.000D-01 adjusted using Lamda=-8.391D-01. Angle between NR and scaled steps= 34.64 degrees. Angle between quadratic step and forces= 12.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05882101 RMS(Int)= 0.00080461 Iteration 2 RMS(Cart)= 0.00116592 RMS(Int)= 0.00011480 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00011480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75854 0.16471 0.00000 0.09379 0.09379 2.85233 R2 2.71873 0.18914 0.00000 0.10219 0.10219 2.82092 R3 2.72936 0.17257 0.00000 0.09460 0.09460 2.82396 R4 2.72449 0.07614 0.00000 0.04147 0.04147 2.76596 R5 2.40095 0.12008 0.00000 0.07505 0.07505 2.47600 R6 1.66410 0.11511 0.00000 0.07165 0.07165 1.73574 R7 1.66067 0.11724 0.00000 0.07270 0.07270 1.73336 R8 2.20877 0.15500 0.00000 0.07521 0.07521 2.28398 R9 2.21548 0.14793 0.00000 0.07254 0.07254 2.28802 R10 2.54098 0.07950 0.00000 0.05675 0.05675 2.59773 R11 2.66467 -0.00574 0.00000 -0.00440 -0.00442 2.66025 R12 2.66271 -0.00573 0.00000 -0.00439 -0.00440 2.65831 R13 2.68246 -0.01685 0.00000 -0.01341 -0.01340 2.66906 R14 2.68194 -0.01743 0.00000 -0.01386 -0.01385 2.66808 R15 2.65706 -0.01654 0.00000 -0.01287 -0.01287 2.64419 R16 1.93419 0.05074 0.00000 0.03974 0.03974 1.97393 R17 2.65746 -0.01688 0.00000 -0.01314 -0.01314 2.64432 R18 1.93396 0.05018 0.00000 0.03929 0.03929 1.97324 R19 1.93215 0.05156 0.00000 0.04033 0.04033 1.97248 R20 1.93305 0.05119 0.00000 0.04006 0.04006 1.97311 A1 1.92463 -0.02019 0.00000 -0.02075 -0.02118 1.90344 A2 1.93289 -0.02432 0.00000 -0.02472 -0.02512 1.90777 A3 1.93993 0.00559 0.00000 0.00610 0.00630 1.94623 A4 1.89844 -0.00887 0.00000 -0.00956 -0.01018 1.88827 A5 1.87905 0.02531 0.00000 0.02595 0.02594 1.90499 A6 1.88736 0.02434 0.00000 0.02485 0.02485 1.91221 A7 2.17469 0.02275 0.00000 0.02088 0.02088 2.19557 A8 2.09553 0.00196 0.00000 0.00196 0.00196 2.09749 A9 2.10643 -0.00413 0.00000 -0.00414 -0.00414 2.10229 A10 1.95247 0.11300 0.00000 0.10376 0.10376 2.05623 A11 2.16529 -0.05635 0.00000 -0.05174 -0.05174 2.11355 A12 2.16528 -0.05664 0.00000 -0.05200 -0.05200 2.11328 A13 2.10735 -0.00125 0.00000 -0.00128 -0.00127 2.10608 A14 2.09804 -0.00167 0.00000 -0.00167 -0.00166 2.09638 A15 2.07727 0.00298 0.00000 0.00303 0.00301 2.08027 A16 2.12269 -0.00778 0.00000 -0.00709 -0.00710 2.11559 A17 2.12436 -0.00895 0.00000 -0.00816 -0.00817 2.11619 A18 2.03608 0.01674 0.00000 0.01525 0.01528 2.05136 A19 2.09648 -0.00116 0.00000 -0.00090 -0.00091 2.09557 A20 2.09838 0.00002 0.00000 -0.00011 -0.00010 2.09828 A21 2.08795 0.00117 0.00000 0.00104 0.00104 2.08900 A22 2.09664 -0.00166 0.00000 -0.00137 -0.00138 2.09525 A23 2.09828 -0.00030 0.00000 -0.00044 -0.00043 2.09785 A24 2.08788 0.00197 0.00000 0.00183 0.00183 2.08972 A25 2.12764 -0.00810 0.00000 -0.00766 -0.00765 2.11999 A26 2.10826 -0.00104 0.00000 -0.00126 -0.00127 2.10699 A27 2.04714 0.00914 0.00000 0.00893 0.00892 2.05607 A28 2.12766 -0.00862 0.00000 -0.00815 -0.00814 2.11953 A29 2.10764 -0.00080 0.00000 -0.00103 -0.00104 2.10660 A30 2.04775 0.00942 0.00000 0.00919 0.00919 2.05694 D1 3.13924 0.02021 0.00000 0.02089 0.02057 -3.12337 D2 -1.04170 -0.01999 0.00000 -0.02079 -0.02046 -1.06217 D3 1.05671 -0.00184 0.00000 -0.00193 -0.00192 1.05479 D4 -1.11117 -0.02149 0.00000 -0.02236 -0.02214 -1.13332 D5 3.04921 0.02694 0.00000 0.02735 0.02724 3.07644 D6 1.00796 -0.01087 0.00000 -0.01104 -0.01115 0.99681 D7 2.86263 0.01619 0.00000 0.01668 0.01642 2.87905 D8 -1.30280 -0.02992 0.00000 -0.03080 -0.03066 -1.33346 D9 0.73313 0.00857 0.00000 0.00835 0.00847 0.74160 D10 1.53087 0.00199 0.00000 0.00231 0.00231 1.53317 D11 -1.57534 -0.00024 0.00000 -0.00031 -0.00031 -1.57564 D12 3.12658 0.00133 0.00000 0.00151 0.00151 3.12809 D13 -0.00439 0.00099 0.00000 0.00117 0.00117 -0.00321 D14 0.00509 -0.00107 0.00000 -0.00126 -0.00126 0.00383 D15 -3.12588 -0.00140 0.00000 -0.00160 -0.00160 -3.12748 D16 -3.01914 -0.00369 0.00000 -0.00430 -0.00430 -3.02344 D17 0.09290 -0.00268 0.00000 -0.00310 -0.00310 0.08979 D18 0.08748 -0.00158 0.00000 -0.00181 -0.00181 0.08567 D19 -3.08367 -0.00056 0.00000 -0.00061 -0.00061 -3.08428 D20 3.01941 0.00371 0.00000 0.00432 0.00432 3.02373 D21 -0.09246 0.00322 0.00000 0.00373 0.00373 -0.08872 D22 -0.08740 0.00160 0.00000 0.00183 0.00183 -0.08557 D23 3.08392 0.00111 0.00000 0.00124 0.00124 3.08516 D24 -3.07845 -0.00109 0.00000 -0.00127 -0.00127 -3.07972 D25 0.04487 -0.00066 0.00000 -0.00079 -0.00080 0.04407 D26 0.05303 -0.00091 0.00000 -0.00107 -0.00107 0.05196 D27 -3.10684 -0.00048 0.00000 -0.00060 -0.00060 -3.10744 D28 3.07852 0.00111 0.00000 0.00129 0.00129 3.07981 D29 -0.04541 0.00042 0.00000 0.00051 0.00051 -0.04490 D30 -0.05295 0.00092 0.00000 0.00109 0.00109 -0.05186 D31 3.10631 0.00023 0.00000 0.00031 0.00031 3.10662 D32 -0.01658 0.00005 0.00000 0.00011 0.00012 -0.01646 D33 3.10793 0.00063 0.00000 0.00078 0.00078 3.10871 D34 -3.12879 -0.00094 0.00000 -0.00106 -0.00106 -3.12985 D35 -0.00428 -0.00036 0.00000 -0.00039 -0.00039 -0.00467 D36 0.01645 -0.00007 0.00000 -0.00013 -0.00014 0.01631 D37 -3.10748 -0.00039 0.00000 -0.00050 -0.00050 -3.10798 D38 3.12849 0.00039 0.00000 0.00041 0.00041 3.12890 D39 0.00456 0.00007 0.00000 0.00005 0.00005 0.00461 Item Value Threshold Converged? Maximum Force 0.189138 0.002500 NO RMS Force 0.050826 0.001667 NO Maximum Displacement 0.184737 0.010000 NO RMS Displacement 0.058780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.509388 0.000000 3 O 1.492766 2.445021 0.000000 4 O 1.494375 2.450093 2.419553 0.000000 5 O 1.463681 2.457802 2.409159 2.416652 0.000000 6 O 7.098250 6.228298 8.487858 6.884348 7.258199 7 O 7.102874 6.226494 8.494104 7.255184 6.922197 8 N 6.422880 5.517787 7.815445 6.429171 6.450457 9 C 2.511677 1.310244 3.708632 3.054630 3.076622 10 C 5.111522 4.147296 6.472266 5.219956 5.242946 11 C 3.365761 2.362239 4.561078 3.303272 4.116362 12 C 3.376015 2.354795 4.573616 4.128995 3.369818 13 C 4.591733 3.622477 5.891220 5.076263 4.489447 14 C 4.584419 3.627576 5.881671 4.434461 5.071174 15 H 2.109621 2.774093 0.918515 3.279779 2.697638 16 H 2.112804 3.297470 2.826834 0.917255 2.630266 17 H 3.434948 2.613092 4.443341 3.078636 4.459680 18 H 3.452112 2.601129 4.465639 4.495401 3.179446 19 H 5.332121 4.455030 6.589926 4.945414 5.914140 20 H 5.342633 4.447299 6.604444 5.933797 5.016586 6 7 8 9 10 6 O 0.000000 7 O 2.071799 0.000000 8 N 1.208631 1.210768 0.000000 9 C 4.947460 4.947864 4.214091 0.000000 10 C 2.250943 2.252590 1.374658 2.841095 0.000000 11 C 4.133057 4.702886 3.709069 1.407746 2.451990 12 C 4.702013 4.133490 3.709476 1.406715 2.452826 13 C 3.533835 2.737052 2.428375 2.430697 1.412408 14 C 2.736755 3.535524 2.428328 2.431750 1.411889 15 H 8.949516 8.787195 8.192217 4.050170 6.839252 16 H 7.393563 7.761268 6.970686 3.868794 5.837411 17 H 4.768766 5.616478 4.544995 2.133822 3.391065 18 H 5.615200 4.768723 4.545245 2.132336 3.391775 19 H 2.493850 3.878876 2.672898 3.362309 2.142167 20 H 3.876870 2.493467 2.672976 3.360578 2.142593 11 12 13 14 15 11 C 0.000000 12 C 2.427396 0.000000 13 C 2.796001 1.399315 0.000000 14 C 1.399244 2.796871 2.414963 0.000000 15 H 5.071756 4.726394 6.102873 6.372849 0.000000 16 H 4.091165 4.822984 5.705152 5.104897 3.684699 17 H 1.044557 3.376147 3.840454 2.120585 5.055218 18 H 3.375826 1.044196 2.120786 3.840973 4.431173 19 H 2.100781 3.840534 3.372104 1.044126 7.152288 20 H 3.839324 2.100040 1.043791 3.371857 6.723972 16 17 18 19 20 16 H 0.000000 17 H 3.869738 0.000000 18 H 5.136178 4.245934 0.000000 19 H 5.560834 2.404520 4.884639 0.000000 20 H 6.507881 4.883782 2.404113 4.256961 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.710407 -0.004611 0.198837 2 8 0 1.682303 -0.090527 -0.902922 3 8 0 4.075424 -0.040800 -0.404295 4 8 0 2.553652 1.294424 0.920706 5 8 0 2.574918 -1.111529 1.146854 6 8 0 -4.304534 1.066746 0.366011 7 8 0 -4.315898 -1.000823 0.497851 8 7 0 -3.712211 0.019431 0.251677 9 6 0 0.382251 -0.066691 -0.741565 10 6 0 -2.390785 -0.011365 -0.125906 11 6 0 -0.315219 1.155741 -0.710841 12 6 0 -0.328170 -1.266751 -0.557158 13 6 0 -1.691717 -1.232882 -0.244630 14 6 0 -1.678745 1.177206 -0.397442 15 1 0 4.365518 -0.792412 -0.845422 16 1 0 2.952080 1.423845 1.736710 17 1 0 0.187127 2.052522 -0.896666 18 1 0 0.164458 -2.184782 -0.627037 19 1 0 -2.155023 2.105414 -0.355140 20 1 0 -2.177409 -2.142916 -0.085125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9839193 0.2811867 0.2678731 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1045.3432055638 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.60492219 A.U. after 14 cycles Convg = 0.9021D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.104169467 RMS 0.026340979 Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.69D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01856 0.01908 0.01924 0.01962 0.01974 Eigenvalues --- 0.01986 0.01990 0.02037 0.02239 0.02424 Eigenvalues --- 0.02426 0.03404 0.05268 0.05473 0.05547 Eigenvalues --- 0.13442 0.14907 0.15548 0.15956 0.15993 Eigenvalues --- 0.15994 0.15998 0.16000 0.16012 0.21982 Eigenvalues --- 0.22444 0.22478 0.22927 0.23930 0.24986 Eigenvalues --- 0.24999 0.24999 0.25000 0.28601 0.39905 Eigenvalues --- 0.40017 0.43028 0.43386 0.43789 0.43835 Eigenvalues --- 0.43918 0.44197 0.44498 0.44892 0.55695 Eigenvalues --- 0.74557 0.76995 0.78222 0.84543 0.94832 Eigenvalues --- 0.99810 1.00156 1.20946 1.274381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.06313 -1.06313 Cosine: 0.996 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.11722415 RMS(Int)= 0.00455836 Iteration 2 RMS(Cart)= 0.00833813 RMS(Int)= 0.00160821 Iteration 3 RMS(Cart)= 0.00004898 RMS(Int)= 0.00160793 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00160793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85233 0.09297 0.05666 0.01772 0.07438 2.92672 R2 2.82092 0.10417 0.06174 0.01581 0.07755 2.89847 R3 2.82396 0.09724 0.05715 0.01733 0.07448 2.89844 R4 2.76596 0.03452 0.02505 -0.00228 0.02277 2.78873 R5 2.47600 0.06663 0.04534 0.01322 0.05856 2.53457 R6 1.73574 0.05612 0.04328 0.00075 0.04403 1.77977 R7 1.73336 0.05706 0.04392 0.00064 0.04456 1.77792 R8 2.28398 0.05352 0.04544 -0.01937 0.02607 2.31005 R9 2.28802 0.05015 0.04382 -0.01977 0.02406 2.31208 R10 2.59773 0.05218 0.03428 0.02787 0.06215 2.65988 R11 2.66025 -0.00602 -0.00267 -0.00854 -0.01122 2.64903 R12 2.65831 -0.00583 -0.00266 -0.00801 -0.01070 2.64761 R13 2.66906 -0.01140 -0.00809 -0.00850 -0.01658 2.65248 R14 2.66808 -0.01146 -0.00837 -0.00788 -0.01622 2.65186 R15 2.64419 -0.01020 -0.00778 -0.00541 -0.01318 2.63101 R16 1.97393 0.03125 0.02401 0.01681 0.04081 2.01474 R17 2.64432 -0.01030 -0.00794 -0.00523 -0.01318 2.63114 R18 1.97324 0.03103 0.02374 0.01695 0.04069 2.01393 R19 1.97248 0.03135 0.02436 0.01593 0.04029 2.01277 R20 1.97311 0.03114 0.02420 0.01588 0.04008 2.01320 A1 1.90344 -0.01779 -0.01280 -0.06194 -0.08086 1.82258 A2 1.90777 -0.02047 -0.01518 -0.06528 -0.08635 1.82142 A3 1.94623 0.00751 0.00381 0.04201 0.04769 1.99392 A4 1.88827 -0.01087 -0.00615 -0.05172 -0.06509 1.82318 A5 1.90499 0.02068 0.01567 0.06690 0.08319 1.98818 A6 1.91221 0.02027 0.01501 0.06674 0.08249 1.99470 A7 2.19557 0.00826 0.01262 -0.01460 -0.00198 2.19359 A8 2.09749 -0.00560 0.00119 -0.04827 -0.04709 2.05041 A9 2.10229 -0.00999 -0.00250 -0.05790 -0.06040 2.04189 A10 2.05623 0.04693 0.06269 -0.04469 0.01785 2.07409 A11 2.11355 -0.02344 -0.03126 0.02232 -0.00908 2.10447 A12 2.11328 -0.02347 -0.03141 0.02282 -0.00874 2.10454 A13 2.10608 -0.00224 -0.00077 -0.00772 -0.00884 2.09723 A14 2.09638 -0.00252 -0.00100 -0.00806 -0.00942 2.08696 A15 2.08027 0.00482 0.00182 0.01733 0.01846 2.09873 A16 2.11559 -0.00623 -0.00429 -0.01175 -0.01598 2.09962 A17 2.11619 -0.00696 -0.00494 -0.01241 -0.01728 2.09891 A18 2.05136 0.01320 0.00923 0.02418 0.03328 2.08464 A19 2.09557 -0.00176 -0.00055 -0.00460 -0.00547 2.09010 A20 2.09828 -0.00005 -0.00006 -0.00208 -0.00220 2.09608 A21 2.08900 0.00183 0.00063 0.00743 0.00801 2.09700 A22 2.09525 -0.00204 -0.00084 -0.00478 -0.00590 2.08935 A23 2.09785 -0.00027 -0.00026 -0.00264 -0.00287 2.09498 A24 2.08972 0.00232 0.00111 0.00798 0.00912 2.09884 A25 2.11999 -0.00688 -0.00462 -0.01329 -0.01809 2.10190 A26 2.10699 -0.00101 -0.00077 -0.00709 -0.00779 2.09920 A27 2.05607 0.00789 0.00539 0.02053 0.02599 2.08206 A28 2.11953 -0.00715 -0.00492 -0.01342 -0.01850 2.10103 A29 2.10660 -0.00086 -0.00063 -0.00687 -0.00746 2.09914 A30 2.05694 0.00803 0.00555 0.02049 0.02608 2.08301 D1 -3.12337 0.01771 0.01243 0.06727 0.07519 -3.04818 D2 -1.06217 -0.01761 -0.01236 -0.06896 -0.07678 -1.13895 D3 1.05479 -0.00109 -0.00116 -0.00186 -0.00306 1.05173 D4 -1.13332 -0.01864 -0.01338 -0.07479 -0.08420 -1.21751 D5 3.07644 0.02222 0.01645 0.06822 0.08128 -3.12546 D6 0.99681 -0.00761 -0.00673 -0.02011 -0.02742 0.96940 D7 2.87905 0.01482 0.00992 0.05553 0.06120 2.94025 D8 -1.33346 -0.02443 -0.01852 -0.08572 -0.10068 -1.43414 D9 0.74160 0.00569 0.00512 0.00268 0.00847 0.75007 D10 1.53317 0.00181 0.00139 0.03589 0.03692 1.57009 D11 -1.57564 -0.00047 -0.00018 -0.02028 -0.02010 -1.59574 D12 3.12809 0.00101 0.00091 0.01587 0.01675 -3.13834 D13 -0.00321 0.00077 0.00071 0.01284 0.01357 0.01036 D14 0.00383 -0.00084 -0.00076 -0.01455 -0.01534 -0.01151 D15 -3.12748 -0.00109 -0.00097 -0.01758 -0.01852 3.13719 D16 -3.02344 -0.00378 -0.00260 -0.10840 -0.11105 -3.13449 D17 0.08979 -0.00272 -0.00187 -0.07729 -0.07930 0.01049 D18 0.08567 -0.00166 -0.00109 -0.05320 -0.05417 0.03150 D19 -3.08428 -0.00060 -0.00037 -0.02210 -0.02242 -3.10669 D20 3.02373 0.00379 0.00261 0.10817 0.11082 3.13455 D21 -0.08872 0.00314 0.00225 0.08570 0.08808 -0.00064 D22 -0.08557 0.00167 0.00111 0.05329 0.05427 -0.03130 D23 3.08516 0.00103 0.00075 0.03083 0.03153 3.11669 D24 -3.07972 -0.00108 -0.00077 -0.03289 -0.03361 -3.11333 D25 0.04407 -0.00068 -0.00048 -0.02238 -0.02291 0.02116 D26 0.05196 -0.00095 -0.00065 -0.03017 -0.03074 0.02122 D27 -3.10744 -0.00055 -0.00036 -0.01965 -0.02004 -3.12748 D28 3.07981 0.00109 0.00078 0.03298 0.03371 3.11353 D29 -0.04490 0.00048 0.00031 0.01780 0.01819 -0.02670 D30 -0.05186 0.00096 0.00066 0.03025 0.03084 -0.02102 D31 3.10662 0.00035 0.00019 0.01507 0.01532 3.12193 D32 -0.01646 0.00022 0.00007 0.01123 0.01128 -0.00518 D33 3.10871 0.00074 0.00047 0.02575 0.02635 3.13506 D34 -3.12985 -0.00080 -0.00064 -0.01956 -0.02032 3.13302 D35 -0.00467 -0.00028 -0.00024 -0.00504 -0.00525 -0.00993 D36 0.01631 -0.00024 -0.00008 -0.01144 -0.01151 0.00481 D37 -3.10798 -0.00055 -0.00030 -0.02139 -0.02177 -3.12975 D38 3.12890 0.00036 0.00025 0.01075 0.01108 3.13998 D39 0.00461 0.00005 0.00003 0.00079 0.00081 0.00543 Item Value Threshold Converged? Maximum Force 0.104169 0.002500 NO RMS Force 0.026341 0.001667 NO Maximum Displacement 0.401421 0.010000 NO RMS Displacement 0.117459 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.548751 0.000000 3 O 1.533803 2.436148 0.000000 4 O 1.533790 2.435041 2.424867 0.000000 5 O 1.475732 2.540342 2.522982 2.528302 0.000000 6 O 7.246832 6.258145 8.569544 7.047629 7.516951 7 O 7.249329 6.256697 8.602216 7.445227 7.188502 8 N 6.560626 5.546027 7.901866 6.589013 6.697728 9 C 2.573104 1.341235 3.738636 3.064606 3.188933 10 C 5.194178 4.138885 6.505423 5.309181 5.424106 11 C 3.427210 2.377680 4.557811 3.293240 4.225981 12 C 3.429951 2.369972 4.625441 4.179982 3.501303 13 C 4.676115 3.636464 5.955864 5.175249 4.670322 14 C 4.674372 3.641909 5.903846 4.491766 5.234413 15 H 2.138390 2.761003 0.941815 3.303731 2.798217 16 H 2.132502 3.304142 2.839520 0.940834 2.730500 17 H 3.468416 2.621129 4.391460 2.990472 4.530086 18 H 3.468962 2.607851 4.511846 4.534167 3.259736 19 H 5.457291 4.500808 6.636618 5.030271 6.105830 20 H 5.458585 4.492846 6.717478 6.078331 5.233964 6 7 8 9 10 6 O 0.000000 7 O 2.105706 0.000000 8 N 1.222426 1.223498 0.000000 9 C 4.940192 4.940948 4.204888 0.000000 10 C 2.286061 2.287014 1.407549 2.797668 0.000000 11 C 4.131839 4.711346 3.711325 1.401807 2.425671 12 C 4.711331 4.133521 3.712356 1.401053 2.426619 13 C 3.552661 2.742784 2.438217 2.415621 1.403634 14 C 2.741204 3.553048 2.437437 2.416741 1.403306 15 H 9.007103 8.863536 8.253277 4.077458 6.852841 16 H 7.639110 8.041709 7.210013 3.907342 5.991532 17 H 4.787023 5.650468 4.571252 2.144913 3.391728 18 H 5.650704 4.789404 4.572738 2.143216 3.392825 19 H 2.465353 3.884965 2.666216 3.378781 2.147436 20 H 3.884909 2.467084 2.667253 3.377160 2.147582 11 12 13 14 15 11 C 0.000000 12 C 2.430382 0.000000 13 C 2.797549 1.392339 0.000000 14 C 1.392272 2.798799 2.424007 0.000000 15 H 5.070247 4.766532 6.147896 6.385847 0.000000 16 H 4.110167 4.914465 5.862632 5.208910 3.722232 17 H 1.066155 3.395358 3.863593 2.136863 5.019131 18 H 3.394754 1.065726 2.137670 3.864493 4.463616 19 H 2.127738 3.864095 3.392338 1.065338 7.191086 20 H 3.862639 2.127034 1.065112 3.392130 6.814855 16 17 18 19 20 16 H 0.000000 17 H 3.799164 0.000000 18 H 5.210000 4.275130 0.000000 19 H 5.689972 2.449915 4.929761 0.000000 20 H 6.717310 4.928653 2.450455 4.279095 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.777556 -0.053601 0.205413 2 8 0 1.657932 -0.089513 -0.864065 3 8 0 4.077439 0.026939 -0.604754 4 8 0 2.642389 1.330986 0.851293 5 8 0 2.737674 -1.176297 1.162359 6 8 0 -4.378931 1.083572 0.295477 7 8 0 -4.405129 -1.020717 0.368171 8 7 0 -3.782655 0.020139 0.206638 9 6 0 0.339804 -0.058526 -0.618118 10 6 0 -2.407792 -0.006940 -0.093713 11 6 0 -0.334790 1.168232 -0.547046 12 6 0 -0.362923 -1.260496 -0.461936 13 6 0 -1.729743 -1.231491 -0.198175 14 6 0 -1.701578 1.190873 -0.282853 15 1 0 4.332248 -0.736083 -1.094534 16 1 0 3.130064 1.483067 1.641364 17 1 0 0.196625 2.080115 -0.697891 18 1 0 0.149383 -2.191808 -0.539219 19 1 0 -2.206626 2.127059 -0.224325 20 1 0 -2.255317 -2.148970 -0.069846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093368 0.2724863 0.2579308 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1032.4174163904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.65415091 A.U. after 14 cycles Convg = 0.8573D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.059299490 RMS 0.014418745 Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01850 0.01909 0.01925 0.01961 0.01972 Eigenvalues --- 0.01987 0.01991 0.02029 0.02230 0.02424 Eigenvalues --- 0.02440 0.03404 0.05267 0.05466 0.05540 Eigenvalues --- 0.14463 0.14575 0.15325 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16438 0.21914 Eigenvalues --- 0.21946 0.21999 0.22936 0.23720 0.24992 Eigenvalues --- 0.24999 0.25000 0.25038 0.29463 0.39802 Eigenvalues --- 0.40101 0.43013 0.43275 0.43789 0.43831 Eigenvalues --- 0.43917 0.44203 0.44282 0.45101 0.53243 Eigenvalues --- 0.66821 0.76840 0.77222 0.82582 0.94562 Eigenvalues --- 0.99998 1.01048 1.20946 1.274991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.517 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.95937 -0.95937 Cosine: 0.517 > 0.500 Length: 1.924 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06809974 RMS(Int)= 0.00388771 Iteration 2 RMS(Cart)= 0.00388577 RMS(Int)= 0.00235975 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00235970 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00235970 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92672 0.05431 0.07136 0.02506 0.09642 3.02314 R2 2.89847 0.05930 0.07440 0.02260 0.09700 2.99547 R3 2.89844 0.05771 0.07146 0.02663 0.09809 2.99653 R4 2.78873 0.00643 0.02185 -0.01995 0.00190 2.79063 R5 2.53457 0.03571 0.05618 0.01199 0.06817 2.60274 R6 1.77977 0.02863 0.04224 0.00411 0.04636 1.82613 R7 1.77792 0.02961 0.04275 0.00543 0.04818 1.82609 R8 2.31005 0.02528 0.02501 -0.00317 0.02184 2.33189 R9 2.31208 0.02367 0.02308 -0.00337 0.01971 2.33178 R10 2.65988 0.02787 0.05963 0.01400 0.07363 2.73351 R11 2.64903 -0.00260 -0.01077 -0.00024 -0.01108 2.63795 R12 2.64761 -0.00215 -0.01026 0.00143 -0.00892 2.63869 R13 2.65248 -0.00565 -0.01591 -0.00184 -0.01767 2.63482 R14 2.65186 -0.00538 -0.01556 -0.00029 -0.01577 2.63610 R15 2.63101 -0.00292 -0.01264 0.00821 -0.00442 2.62659 R16 2.01474 0.01332 0.03916 -0.00629 0.03286 2.04760 R17 2.63114 -0.00298 -0.01265 0.00826 -0.00440 2.62674 R18 2.01393 0.01345 0.03903 -0.00516 0.03387 2.04780 R19 2.01277 0.01354 0.03865 -0.00569 0.03296 2.04573 R20 2.01320 0.01338 0.03845 -0.00595 0.03250 2.04570 A1 1.82258 -0.00787 -0.07757 0.02014 -0.06511 1.75747 A2 1.82142 -0.00801 -0.08284 0.03113 -0.05931 1.76212 A3 1.99392 0.00327 0.04575 -0.00406 0.04383 2.03775 A4 1.82318 -0.00445 -0.06244 0.01875 -0.05271 1.77047 A5 1.98818 0.00738 0.07981 -0.02810 0.05255 2.04073 A6 1.99470 0.00693 0.07914 -0.02844 0.05154 2.04624 A7 2.19359 0.00198 -0.00190 -0.02178 -0.02369 2.16990 A8 2.05041 -0.00396 -0.04517 -0.02642 -0.07159 1.97882 A9 2.04189 -0.00531 -0.05795 -0.01743 -0.07538 1.96651 A10 2.07409 0.03776 0.01713 0.09498 0.10705 2.18114 A11 2.10447 -0.01883 -0.00871 -0.04604 -0.05973 2.04474 A12 2.10454 -0.01891 -0.00838 -0.04636 -0.05972 2.04481 A13 2.09723 -0.00201 -0.00848 -0.00869 -0.01745 2.07978 A14 2.08696 -0.00057 -0.00903 0.00369 -0.00563 2.08134 A15 2.09873 0.00257 0.01771 0.00559 0.02221 2.12094 A16 2.09962 -0.00379 -0.01533 -0.00759 -0.02282 2.07679 A17 2.09891 -0.00388 -0.01658 -0.00555 -0.02203 2.07688 A18 2.08464 0.00766 0.03193 0.01317 0.04487 2.12951 A19 2.09010 -0.00111 -0.00525 -0.00307 -0.00889 2.08121 A20 2.09608 -0.00047 -0.00211 -0.00634 -0.00837 2.08771 A21 2.09700 0.00158 0.00768 0.00950 0.01726 2.11427 A22 2.08935 -0.00089 -0.00566 0.00010 -0.00610 2.08325 A23 2.09498 -0.00065 -0.00275 -0.00680 -0.00938 2.08560 A24 2.09884 0.00155 0.00875 0.00658 0.01549 2.11433 A25 2.10190 -0.00421 -0.01736 -0.00955 -0.02724 2.07466 A26 2.09920 -0.00082 -0.00747 -0.00641 -0.01377 2.08543 A27 2.08206 0.00503 0.02494 0.01597 0.04103 2.12309 A28 2.10103 -0.00399 -0.01775 -0.00632 -0.02438 2.07665 A29 2.09914 -0.00086 -0.00716 -0.00718 -0.01424 2.08491 A30 2.08301 0.00485 0.02502 0.01349 0.03861 2.12163 D1 -3.04818 0.00482 0.07214 -0.03693 0.02876 -3.01942 D2 -1.13895 -0.00580 -0.07366 0.00219 -0.06505 -1.20399 D3 1.05173 -0.00082 -0.00294 -0.01354 -0.01646 1.03526 D4 -1.21751 -0.00675 -0.08078 -0.00484 -0.07965 -1.29716 D5 -3.12546 0.00649 0.07798 -0.05307 0.01960 -3.10586 D6 0.96940 -0.00368 -0.02630 -0.01304 -0.04001 0.92938 D7 2.94025 0.00410 0.05871 -0.03286 0.01983 2.96008 D8 -1.43414 -0.00903 -0.09659 0.00729 -0.08396 -1.51810 D9 0.75007 0.00144 0.00812 -0.03256 -0.02374 0.72632 D10 1.57009 0.00086 0.03542 -0.00092 0.03401 1.60410 D11 -1.59574 0.00024 -0.01928 0.02684 0.00804 -1.58770 D12 -3.13834 -0.00080 0.01607 -0.10252 -0.08623 3.05862 D13 0.01036 -0.00094 0.01302 -0.10700 -0.09341 -0.08305 D14 -0.01151 0.00088 -0.01471 0.10446 0.08918 0.07767 D15 3.13719 0.00073 -0.01777 0.09998 0.08200 -3.06400 D16 -3.13449 -0.00133 -0.10654 0.03431 -0.07227 3.07642 D17 0.01049 -0.00120 -0.07608 0.00081 -0.07531 -0.06481 D18 0.03150 -0.00067 -0.05197 0.00640 -0.04528 -0.01378 D19 -3.10669 -0.00053 -0.02151 -0.02710 -0.04832 3.12817 D20 3.13455 0.00134 0.10632 -0.03490 0.07162 -3.07701 D21 -0.00064 0.00127 0.08451 -0.01396 0.07073 0.07009 D22 -0.03130 0.00066 0.05206 -0.00734 0.04445 0.01315 D23 3.11669 0.00059 0.03025 0.01362 0.04356 -3.12293 D24 -3.11333 -0.00059 -0.03224 -0.01089 -0.04305 3.12681 D25 0.02116 -0.00041 -0.02198 -0.00974 -0.03198 -0.01082 D26 0.02122 -0.00049 -0.02949 -0.00652 -0.03592 -0.01471 D27 -3.12748 -0.00031 -0.01923 -0.00537 -0.02485 3.13085 D28 3.11353 0.00058 0.03235 0.00995 0.04222 -3.12744 D29 -0.02670 0.00042 0.01746 0.01980 0.03750 0.01080 D30 -0.02102 0.00048 0.02959 0.00559 0.03509 0.01408 D31 3.12193 0.00032 0.01470 0.01544 0.03038 -3.13087 D32 -0.00518 0.00005 0.01082 -0.00562 0.00541 0.00023 D33 3.13506 0.00021 0.02528 -0.01539 0.01019 -3.13793 D34 3.13302 -0.00008 -0.01950 0.02787 0.00845 3.14146 D35 -0.00993 0.00007 -0.00504 0.01810 0.01323 0.00330 D36 0.00481 -0.00005 -0.01104 0.00742 -0.00377 0.00103 D37 -3.12975 -0.00019 -0.02089 0.00637 -0.01486 3.13857 D38 3.13998 0.00001 0.01063 -0.01363 -0.00296 3.13702 D39 0.00543 -0.00014 0.00078 -0.01468 -0.01405 -0.00863 Item Value Threshold Converged? Maximum Force 0.059299 0.002500 NO RMS Force 0.014419 0.001667 NO Maximum Displacement 0.236249 0.010000 NO RMS Displacement 0.067660 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599775 0.000000 3 O 1.585133 2.452185 0.000000 4 O 1.585696 2.457329 2.454429 0.000000 5 O 1.476736 2.620501 2.610241 2.615123 0.000000 6 O 7.281401 6.231624 8.571962 7.070365 7.614943 7 O 7.279975 6.232494 8.620232 7.504365 7.278613 8 N 6.655470 5.569646 7.967456 6.695314 6.860349 9 C 2.634625 1.377309 3.790658 3.101408 3.278850 10 C 5.235527 4.123662 6.523669 5.354466 5.524073 11 C 3.478252 2.391531 4.579864 3.299185 4.301210 12 C 3.472174 2.392960 4.678573 4.230820 3.590869 13 C 4.735503 3.658496 6.013719 5.249449 4.785484 14 C 4.739306 3.656452 5.936509 4.530680 5.339423 15 H 2.159185 2.763464 0.966345 3.342197 2.842190 16 H 2.151634 3.336915 2.868382 0.966328 2.776158 17 H 3.483554 2.616524 4.368354 2.918674 4.559247 18 H 3.468907 2.616768 4.545892 4.564917 3.298464 19 H 5.558891 4.548935 6.701926 5.098873 6.237516 20 H 5.552714 4.551398 6.821219 6.191947 5.389862 6 7 8 9 10 6 O 0.000000 7 O 2.188766 0.000000 8 N 1.233985 1.233926 0.000000 9 C 4.882754 4.883514 4.194272 0.000000 10 C 2.290073 2.290076 1.446513 2.747833 0.000000 11 C 4.079118 4.688187 3.718381 1.395943 2.399341 12 C 4.686216 4.078566 3.716996 1.396334 2.397416 13 C 3.545927 2.689796 2.447753 2.405247 1.394285 14 C 2.690409 3.546747 2.448394 2.403402 1.394963 15 H 8.989572 8.841285 8.285504 4.114029 6.843697 16 H 7.706365 8.139508 7.361583 3.957097 6.071946 17 H 4.755580 5.658160 4.604399 2.148896 3.392546 18 H 5.656800 4.755936 4.603800 2.148037 3.391064 19 H 2.366092 3.870132 2.648265 3.397517 2.145465 20 H 3.869659 2.365630 2.648028 3.399537 2.145193 11 12 13 14 15 11 C 0.000000 12 C 2.436498 0.000000 13 C 2.807816 1.390012 0.000000 14 C 1.389933 2.805126 2.439672 0.000000 15 H 5.088939 4.790567 6.172004 6.406003 0.000000 16 H 4.141403 4.975505 5.958497 5.280661 3.757026 17 H 1.083545 3.410239 3.891091 2.159531 5.012796 18 H 3.409396 1.083649 2.159726 3.888443 4.462566 19 H 2.163067 3.887252 3.409502 1.082538 7.247811 20 H 3.889961 2.164017 1.082553 3.409839 6.881391 16 17 18 19 20 16 H 0.000000 17 H 3.756398 0.000000 18 H 5.239988 4.290043 0.000000 19 H 5.794290 2.516845 4.970709 0.000000 20 H 6.851919 4.973370 2.518404 4.284981 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.812154 -0.089472 0.217980 2 8 0 1.636401 -0.082574 -0.866841 3 8 0 4.079602 0.068000 -0.720862 4 8 0 2.679670 1.373338 0.815531 5 8 0 2.825531 -1.212616 1.176685 6 8 0 -4.366692 1.126261 0.288463 7 8 0 -4.401760 -1.061883 0.327123 8 7 0 -3.841863 0.020370 0.132654 9 6 0 0.294503 -0.056386 -0.557641 10 6 0 -2.413427 -0.006486 -0.093732 11 6 0 -0.356912 1.174291 -0.458900 12 6 0 -0.395344 -1.261416 -0.410113 13 6 0 -1.765090 -1.238203 -0.174760 14 6 0 -1.726666 1.200662 -0.224399 15 1 0 4.299442 -0.737917 -1.206651 16 1 0 3.216445 1.501710 1.608741 17 1 0 0.210933 2.090867 -0.566188 18 1 0 0.146217 -2.197735 -0.475793 19 1 0 -2.269967 2.133575 -0.144494 20 1 0 -2.336731 -2.150001 -0.057404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9661737 0.2692138 0.2538721 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.7885080264 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67454456 A.U. after 15 cycles Convg = 0.4640D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017358659 RMS 0.004280935 Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 4.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01850 0.01912 0.01926 0.01960 0.01961 Eigenvalues --- 0.01987 0.01992 0.02020 0.02227 0.02424 Eigenvalues --- 0.03044 0.03403 0.05252 0.05431 0.05522 Eigenvalues --- 0.14070 0.14155 0.15250 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.17581 0.21536 Eigenvalues --- 0.21629 0.22001 0.22983 0.23658 0.24946 Eigenvalues --- 0.24970 0.25000 0.25001 0.31193 0.39734 Eigenvalues --- 0.40207 0.41420 0.43016 0.43626 0.43789 Eigenvalues --- 0.43869 0.43932 0.44202 0.44847 0.47541 Eigenvalues --- 0.63104 0.76794 0.77173 0.82154 0.94419 Eigenvalues --- 0.99974 1.01105 1.20966 1.287521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.107 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.03750 -0.03750 Cosine: 0.996 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05507529 RMS(Int)= 0.03106860 Iteration 2 RMS(Cart)= 0.03649601 RMS(Int)= 0.01370573 Iteration 3 RMS(Cart)= 0.00352897 RMS(Int)= 0.01325815 Iteration 4 RMS(Cart)= 0.00019443 RMS(Int)= 0.01325751 Iteration 5 RMS(Cart)= 0.00001763 RMS(Int)= 0.01325750 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.01325750 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01325750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02314 0.01416 0.00362 0.05855 0.06217 3.08530 R2 2.99547 0.01736 0.00364 0.06091 0.06454 3.06001 R3 2.99653 0.01684 0.00368 0.06127 0.06495 3.06148 R4 2.79063 -0.00127 0.00007 -0.00078 -0.00071 2.78992 R5 2.60274 0.00843 0.00256 0.04089 0.04344 2.64618 R6 1.82613 0.00474 0.00174 0.02637 0.02810 1.85423 R7 1.82609 0.00486 0.00181 0.02733 0.02914 1.85523 R8 2.33189 -0.00150 0.00082 0.00933 0.01015 2.34205 R9 2.33178 -0.00163 0.00074 0.00821 0.00895 2.34073 R10 2.73351 0.01454 0.00276 0.05765 0.06041 2.79393 R11 2.63795 0.00047 -0.00042 -0.00352 -0.00393 2.63402 R12 2.63869 -0.00018 -0.00033 -0.00409 -0.00443 2.63426 R13 2.63482 0.00181 -0.00066 -0.00254 -0.00320 2.63162 R14 2.63610 0.00124 -0.00059 -0.00303 -0.00362 2.63247 R15 2.62659 0.00079 -0.00017 0.00069 0.00052 2.62712 R16 2.04760 0.00043 0.00123 0.01342 0.01465 2.06226 R17 2.62674 0.00070 -0.00016 0.00047 0.00031 2.62705 R18 2.04780 0.00046 0.00127 0.01397 0.01524 2.06305 R19 2.04573 -0.00013 0.00124 0.01217 0.01341 2.05914 R20 2.04570 -0.00006 0.00122 0.01213 0.01334 2.05905 A1 1.75747 0.00094 -0.00244 -0.01748 -0.02010 1.73738 A2 1.76212 0.00134 -0.00222 -0.01232 -0.01474 1.74738 A3 2.03775 -0.00194 0.00164 0.00460 0.00633 2.04408 A4 1.77047 0.00242 -0.00198 -0.00492 -0.00719 1.76328 A5 2.04073 -0.00075 0.00197 0.01277 0.01473 2.05546 A6 2.04624 -0.00113 0.00193 0.01059 0.01251 2.05875 A7 2.16990 -0.00279 -0.00089 -0.02408 -0.02497 2.14493 A8 1.97882 -0.00043 -0.00268 -0.03409 -0.03677 1.94204 A9 1.96651 -0.00014 -0.00283 -0.03241 -0.03523 1.93128 A10 2.18114 -0.00648 0.00401 0.04696 -0.02506 2.15608 A11 2.04474 0.00476 -0.00224 0.02932 -0.03878 2.00596 A12 2.04481 0.00482 -0.00224 0.02955 -0.03855 2.00627 A13 2.07978 0.00006 -0.00065 -0.00706 -0.00773 2.07205 A14 2.08134 0.00006 -0.00021 -0.00152 -0.00175 2.07959 A15 2.12094 -0.00013 0.00083 0.00798 0.00877 2.12970 A16 2.07679 0.00099 -0.00086 -0.00530 -0.00617 2.07062 A17 2.07688 0.00076 -0.00083 -0.00573 -0.00657 2.07031 A18 2.12951 -0.00175 0.00168 0.01104 0.01268 2.14219 A19 2.08121 0.00023 -0.00033 -0.00313 -0.00348 2.07772 A20 2.08771 -0.00034 -0.00031 -0.00547 -0.00578 2.08193 A21 2.11427 0.00011 0.00065 0.00861 0.00926 2.12353 A22 2.08325 0.00003 -0.00023 -0.00278 -0.00302 2.08022 A23 2.08560 -0.00014 -0.00035 -0.00477 -0.00512 2.08048 A24 2.11433 0.00011 0.00058 0.00753 0.00812 2.12245 A25 2.07466 0.00095 -0.00102 -0.00658 -0.00764 2.06701 A26 2.08543 -0.00016 -0.00052 -0.00583 -0.00636 2.07907 A27 2.12309 -0.00078 0.00154 0.01245 0.01397 2.13706 A28 2.07665 0.00069 -0.00091 -0.00634 -0.00730 2.06935 A29 2.08491 -0.00015 -0.00053 -0.00627 -0.00682 2.07809 A30 2.12163 -0.00054 0.00145 0.01265 0.01408 2.13570 D1 -3.01942 -0.00221 0.00108 -0.01549 -0.01461 -3.03403 D2 -1.20399 0.00088 -0.00244 -0.02795 -0.03019 -1.23418 D3 1.03526 -0.00077 -0.00062 -0.02109 -0.02171 1.01356 D4 -1.29716 0.00035 -0.00299 -0.04146 -0.04427 -1.34143 D5 -3.10586 -0.00188 0.00074 -0.02290 -0.02229 -3.12815 D6 0.92938 -0.00188 -0.00150 -0.04125 -0.04281 0.88657 D7 2.96008 -0.00236 0.00074 -0.02234 -0.02174 2.93834 D8 -1.51810 -0.00044 -0.00315 -0.04504 -0.04808 -1.56618 D9 0.72632 -0.00018 -0.00089 -0.02526 -0.02612 0.70021 D10 1.60410 0.00069 0.00128 0.03361 0.03480 1.63890 D11 -1.58770 0.00054 0.00030 0.02076 0.02115 -1.56655 D12 3.05862 0.00962 -0.00323 0.34341 0.32292 -2.90165 D13 -0.08305 0.00945 -0.00350 0.33205 0.31135 0.22830 D14 0.07767 -0.00949 0.00334 -0.33562 -0.31507 -0.23740 D15 -3.06400 -0.00966 0.00307 -0.34698 -0.32665 2.89254 D16 3.07642 0.00007 -0.00271 -0.01796 -0.02065 3.05577 D17 -0.06481 0.00008 -0.00282 -0.02191 -0.02474 -0.08955 D18 -0.01378 0.00021 -0.00170 -0.00452 -0.00626 -0.02004 D19 3.12817 0.00022 -0.00181 -0.00846 -0.01034 3.11783 D20 -3.07701 -0.00005 0.00269 0.01845 0.02117 -3.05584 D21 0.07009 -0.00001 0.00265 0.02189 0.02459 0.09468 D22 0.01315 -0.00020 0.00167 0.00484 0.00654 0.01969 D23 -3.12293 -0.00015 0.00163 0.00827 0.00996 -3.11297 D24 3.12681 0.00043 -0.00161 0.00810 0.00641 3.13322 D25 -0.01082 0.00010 -0.00120 -0.00597 -0.00712 -0.01794 D26 -0.01471 0.00061 -0.00135 0.01981 0.01849 0.00378 D27 3.13085 0.00028 -0.00093 0.00575 0.00496 3.13581 D28 -3.12744 -0.00042 0.00158 -0.00781 -0.00616 -3.13360 D29 0.01080 -0.00017 0.00141 0.00561 0.00697 0.01777 D30 0.01408 -0.00060 0.00132 -0.01952 -0.01823 -0.00416 D31 -3.13087 -0.00035 0.00114 -0.00610 -0.00511 -3.13598 D32 0.00023 0.00017 0.00020 0.01153 0.01166 0.01189 D33 -3.13793 -0.00009 0.00038 -0.00214 -0.00189 -3.13982 D34 3.14146 0.00016 0.00032 0.01554 0.01584 -3.12588 D35 0.00330 -0.00010 0.00050 0.00186 0.00230 0.00560 D36 0.00103 -0.00020 -0.00014 -0.01215 -0.01220 -0.01117 D37 3.13857 0.00014 -0.00056 0.00219 0.00175 3.14032 D38 3.13702 -0.00024 -0.00011 -0.01568 -0.01575 3.12127 D39 -0.00863 0.00010 -0.00053 -0.00134 -0.00180 -0.01043 Item Value Threshold Converged? Maximum Force 0.017359 0.002500 NO RMS Force 0.004281 0.001667 NO Maximum Displacement 0.436386 0.010000 NO RMS Displacement 0.083354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.632672 0.000000 3 O 1.619288 2.482831 0.000000 4 O 1.620066 2.493896 2.500081 0.000000 5 O 1.476360 2.653800 2.651299 2.654597 0.000000 6 O 7.350563 6.225735 8.622732 7.176020 7.707581 7 O 7.340472 6.228100 8.663892 7.605197 7.365895 8 N 6.701754 5.608861 8.036014 6.750188 6.887922 9 C 2.666420 1.400299 3.840632 3.139716 3.297910 10 C 5.251064 4.131085 6.560080 5.380459 5.523970 11 C 3.513455 2.404058 4.630555 3.335045 4.323864 12 C 3.484940 2.409518 4.713591 4.261679 3.590246 13 C 4.753249 3.675719 6.052744 5.285106 4.787696 14 C 4.773495 3.670978 5.987486 4.568117 5.360681 15 H 2.176625 2.793446 0.981217 3.390333 2.850387 16 H 2.170357 3.375832 2.921864 0.981745 2.789243 17 H 3.511910 2.616987 4.409193 2.937233 4.578487 18 H 3.458463 2.624679 4.559442 4.582306 3.272520 19 H 5.609099 4.575541 6.769767 5.148878 6.272732 20 H 5.578168 4.581627 6.870007 6.236339 5.398382 6 7 8 9 10 6 O 0.000000 7 O 2.183218 0.000000 8 N 1.239357 1.238663 0.000000 9 C 4.863168 4.863986 4.211462 0.000000 10 C 2.294953 2.294615 1.478483 2.733052 0.000000 11 C 4.067725 4.677394 3.740985 1.393862 2.392753 12 C 4.676361 4.068434 3.739701 1.393992 2.390671 13 C 3.541979 2.684653 2.469575 2.401236 1.392591 14 C 2.683367 3.540922 2.469732 2.399388 1.393045 15 H 9.014267 8.851214 8.342481 4.158532 6.869769 16 H 7.841949 8.258446 7.406889 3.990076 6.090142 17 H 4.757960 5.658859 4.638080 2.149871 3.397786 18 H 5.659053 4.760154 4.637423 2.149437 3.396093 19 H 2.350476 3.857904 2.653239 3.405660 2.145365 20 H 3.860755 2.354360 2.654179 3.407581 2.145607 11 12 13 14 15 11 C 0.000000 12 C 2.438584 0.000000 13 C 2.811338 1.390175 0.000000 14 C 1.390210 2.808278 2.445022 0.000000 15 H 5.139267 4.811289 6.194821 6.452895 0.000000 16 H 4.182251 4.991601 5.979663 5.320346 3.804079 17 H 1.091299 3.415290 3.902059 2.171785 5.061811 18 H 3.415018 1.091717 2.171460 3.899346 4.456367 19 H 2.177554 3.897030 3.415935 1.089600 7.313949 20 H 3.900157 2.178359 1.089648 3.416464 6.910790 16 17 18 19 20 16 H 0.000000 17 H 3.792759 0.000000 18 H 5.236837 4.294253 0.000000 19 H 5.851394 2.546481 4.988356 0.000000 20 H 6.877132 4.991134 2.546951 4.287545 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.839193 -0.102206 0.200952 2 8 0 1.621739 -0.060670 -0.886109 3 8 0 4.099916 0.065436 -0.801328 4 8 0 2.727148 1.394405 0.811049 5 8 0 2.858402 -1.235596 1.146836 6 8 0 -4.409582 1.113833 0.115628 7 8 0 -4.437115 -1.069017 0.144790 8 7 0 -3.860842 0.017118 0.294811 9 6 0 0.271490 -0.043614 -0.515472 10 6 0 -2.407916 -0.004815 0.021975 11 6 0 -0.374793 1.185567 -0.395961 12 6 0 -0.403438 -1.252473 -0.353157 13 6 0 -1.767709 -1.236755 -0.086502 14 6 0 -1.739118 1.207715 -0.129858 15 1 0 4.295097 -0.773534 -1.271243 16 1 0 3.278153 1.481167 1.618941 17 1 0 0.201752 2.105118 -0.509783 18 1 0 0.153754 -2.188128 -0.430170 19 1 0 -2.298412 2.137185 -0.027378 20 1 0 -2.347494 -2.149406 0.048598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9740017 0.2656989 0.2501536 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.6995170710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.66291600 A.U. after 17 cycles Convg = 0.3035D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028762500 RMS 0.007288269 Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.35D+00 RLast= 6.72D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01855 0.01913 0.01931 0.01960 0.01978 Eigenvalues --- 0.01988 0.01993 0.02018 0.02231 0.02424 Eigenvalues --- 0.03386 0.05188 0.05368 0.05513 0.13122 Eigenvalues --- 0.13884 0.14116 0.15239 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16021 0.17738 0.21420 Eigenvalues --- 0.21582 0.22000 0.22990 0.23584 0.24781 Eigenvalues --- 0.24951 0.24999 0.25000 0.28851 0.39581 Eigenvalues --- 0.40241 0.41383 0.43009 0.43604 0.43789 Eigenvalues --- 0.43872 0.43932 0.44201 0.44832 0.46193 Eigenvalues --- 0.63751 0.76840 0.77198 0.81970 0.94370 Eigenvalues --- 0.99968 1.01087 1.20962 1.284501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.082 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05651035 RMS(Int)= 0.00793800 Iteration 2 RMS(Cart)= 0.00707458 RMS(Int)= 0.00468095 Iteration 3 RMS(Cart)= 0.00008022 RMS(Int)= 0.00468047 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00468047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08530 -0.00715 0.00000 -0.01857 -0.01857 3.06673 R2 3.06001 -0.00609 0.00000 -0.01770 -0.01770 3.04231 R3 3.06148 -0.00612 0.00000 -0.01829 -0.01829 3.04319 R4 2.78992 -0.00225 0.00000 0.00043 0.00043 2.79034 R5 2.64618 -0.00607 0.00000 -0.01339 -0.01339 2.63279 R6 1.85423 -0.00812 0.00000 -0.01043 -0.01043 1.84381 R7 1.85523 -0.00838 0.00000 -0.01088 -0.01088 1.84435 R8 2.34205 -0.00432 0.00000 -0.00333 -0.00333 2.33872 R9 2.34073 -0.00370 0.00000 -0.00278 -0.00278 2.33795 R10 2.79393 0.00541 0.00000 -0.00659 -0.00659 2.78734 R11 2.63402 0.00101 0.00000 0.00294 0.00294 2.63695 R12 2.63426 0.00059 0.00000 0.00202 0.00201 2.63627 R13 2.63162 0.00175 0.00000 0.00461 0.00461 2.63623 R14 2.63247 0.00144 0.00000 0.00383 0.00383 2.63630 R15 2.62712 0.00120 0.00000 0.00123 0.00123 2.62835 R16 2.06226 -0.00490 0.00000 -0.00864 -0.00864 2.05362 R17 2.62705 0.00118 0.00000 0.00119 0.00119 2.62824 R18 2.06305 -0.00505 0.00000 -0.00901 -0.00901 2.05403 R19 2.05914 -0.00509 0.00000 -0.00886 -0.00886 2.05027 R20 2.05905 -0.00503 0.00000 -0.00873 -0.00873 2.05032 A1 1.73738 0.00292 0.00000 0.01611 0.01597 1.75335 A2 1.74738 0.00313 0.00000 0.01497 0.01482 1.76220 A3 2.04408 -0.00188 0.00000 -0.01195 -0.01192 2.03216 A4 1.76328 0.00233 0.00000 0.01419 0.01404 1.77732 A5 2.05546 -0.00231 0.00000 -0.01191 -0.01188 2.04358 A6 2.05875 -0.00248 0.00000 -0.01225 -0.01222 2.04652 A7 2.14493 -0.00504 0.00000 -0.00208 -0.00208 2.14285 A8 1.94204 0.00040 0.00000 0.01419 0.01419 1.95623 A9 1.93128 0.00116 0.00000 0.01597 0.01597 1.94725 A10 2.15608 -0.00870 0.00000 0.02204 -0.00353 2.15256 A11 2.00596 0.02001 0.00000 0.08168 0.05630 2.06226 A12 2.00627 0.01984 0.00000 0.08141 0.05603 2.06229 A13 2.07205 0.00063 0.00000 0.00432 0.00433 2.07638 A14 2.07959 0.00024 0.00000 0.00129 0.00129 2.08088 A15 2.12970 -0.00085 0.00000 -0.00540 -0.00542 2.12429 A16 2.07062 0.00130 0.00000 0.00613 0.00612 2.07674 A17 2.07031 0.00147 0.00000 0.00609 0.00608 2.07639 A18 2.14219 -0.00276 0.00000 -0.01215 -0.01215 2.13003 A19 2.07772 0.00040 0.00000 0.00235 0.00234 2.08006 A20 2.08193 0.00033 0.00000 0.00233 0.00234 2.08427 A21 2.12353 -0.00073 0.00000 -0.00467 -0.00467 2.11886 A22 2.08022 0.00008 0.00000 0.00112 0.00111 2.08133 A23 2.08048 0.00062 0.00000 0.00313 0.00314 2.08362 A24 2.12245 -0.00070 0.00000 -0.00425 -0.00424 2.11820 A25 2.06701 0.00174 0.00000 0.00775 0.00774 2.07476 A26 2.07907 0.00064 0.00000 0.00426 0.00425 2.08333 A27 2.13706 -0.00237 0.00000 -0.01195 -0.01196 2.12510 A28 2.06935 0.00139 0.00000 0.00648 0.00647 2.07582 A29 2.07809 0.00073 0.00000 0.00448 0.00447 2.08256 A30 2.13570 -0.00211 0.00000 -0.01089 -0.01090 2.12481 D1 -3.03403 -0.00245 0.00000 -0.01182 -0.01194 -3.04597 D2 -1.23418 0.00129 0.00000 0.00969 0.00981 -1.22438 D3 1.01356 -0.00061 0.00000 -0.00182 -0.00182 1.01174 D4 -1.34143 0.00108 0.00000 0.00960 0.00971 -1.33172 D5 -3.12815 -0.00337 0.00000 -0.01285 -0.01295 -3.14111 D6 0.88657 -0.00046 0.00000 -0.00037 -0.00038 0.88620 D7 2.93834 -0.00274 0.00000 -0.01276 -0.01287 2.92547 D8 -1.56618 0.00157 0.00000 0.01075 0.01085 -1.55532 D9 0.70021 -0.00124 0.00000 -0.00150 -0.00150 0.69871 D10 1.63890 0.00054 0.00000 0.00133 0.00131 1.64021 D11 -1.56655 0.00075 0.00000 0.00472 0.00474 -1.56181 D12 -2.90165 -0.02876 0.00000 -0.18293 -0.18430 -3.08595 D13 0.22830 -0.02820 0.00000 -0.17712 -0.17847 0.04983 D14 -0.23740 0.02820 0.00000 0.17744 0.17878 -0.05862 D15 2.89254 0.02876 0.00000 0.18325 0.18462 3.07716 D16 3.05577 0.00055 0.00000 0.01016 0.01017 3.06594 D17 -0.08955 0.00063 0.00000 0.01186 0.01185 -0.07770 D18 -0.02004 0.00029 0.00000 0.00640 0.00638 -0.01366 D19 3.11783 0.00037 0.00000 0.00810 0.00806 3.12588 D20 -3.05584 -0.00057 0.00000 -0.01028 -0.01028 -3.06612 D21 0.09468 -0.00059 0.00000 -0.01067 -0.01065 0.08404 D22 0.01969 -0.00030 0.00000 -0.00639 -0.00637 0.01332 D23 -3.11297 -0.00032 0.00000 -0.00678 -0.00673 -3.11970 D24 3.13322 -0.00065 0.00000 -0.00271 -0.00275 3.13047 D25 -0.01794 0.00014 0.00000 0.00389 0.00391 -0.01403 D26 0.00378 -0.00127 0.00000 -0.00891 -0.00890 -0.00512 D27 3.13581 -0.00047 0.00000 -0.00231 -0.00224 3.13357 D28 -3.13360 0.00065 0.00000 0.00275 0.00278 -3.13081 D29 0.01777 -0.00018 0.00000 -0.00504 -0.00506 0.01271 D30 -0.00416 0.00126 0.00000 0.00895 0.00894 0.00478 D31 -3.13598 0.00043 0.00000 0.00116 0.00109 -3.13489 D32 0.01189 -0.00073 0.00000 -0.00734 -0.00738 0.00451 D33 -3.13982 0.00015 0.00000 0.00082 0.00076 -3.13906 D34 -3.12588 -0.00081 0.00000 -0.00909 -0.00911 -3.13499 D35 0.00560 0.00006 0.00000 -0.00094 -0.00097 0.00463 D36 -0.01117 0.00074 0.00000 0.00729 0.00733 -0.00384 D37 3.14032 -0.00010 0.00000 0.00036 0.00041 3.14073 D38 3.12127 0.00077 0.00000 0.00772 0.00775 3.12901 D39 -0.01043 -0.00007 0.00000 0.00079 0.00082 -0.00960 Item Value Threshold Converged? Maximum Force 0.028762 0.002500 NO RMS Force 0.007288 0.001667 NO Maximum Displacement 0.274092 0.010000 NO RMS Displacement 0.055987 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.622845 0.000000 3 O 1.609923 2.484769 0.000000 4 O 1.610388 2.494256 2.499693 0.000000 5 O 1.476587 2.635798 2.633848 2.636611 0.000000 6 O 7.363684 6.289097 8.674383 7.178708 7.673511 7 O 7.350937 6.290152 8.707507 7.598340 7.326025 8 N 6.690213 5.611860 8.035955 6.743106 6.854411 9 C 2.650030 1.393211 3.833547 3.132871 3.268802 10 C 5.243677 4.137458 6.563975 5.377862 5.495650 11 C 3.503076 2.402365 4.634517 3.338946 4.301878 12 C 3.468966 2.405234 4.702030 4.248035 3.553594 13 C 4.734900 3.671869 6.041635 5.267694 4.746393 14 C 4.759746 3.669514 5.988941 4.565027 5.330428 15 H 2.173701 2.799999 0.975700 3.387320 2.839080 16 H 2.168297 3.372814 2.923913 0.975989 2.778618 17 H 3.512887 2.619507 4.426750 2.962131 4.571767 18 H 3.450259 2.623943 4.549198 4.571008 3.243993 19 H 5.586894 4.564604 6.763431 5.138847 6.237378 20 H 5.548913 4.567504 6.844605 6.207610 5.343827 6 7 8 9 10 6 O 0.000000 7 O 2.178301 0.000000 8 N 1.237595 1.237191 0.000000 9 C 4.926842 4.926999 4.221083 0.000000 10 C 2.330270 2.329961 1.474996 2.746151 0.000000 11 C 4.127760 4.727558 3.745664 1.395416 2.399647 12 C 4.727252 4.128013 3.745262 1.395056 2.398809 13 C 3.580390 2.738866 2.473088 2.403475 1.395031 14 C 2.738370 3.579699 2.472866 2.402940 1.395072 15 H 9.079396 8.912424 8.347720 4.156111 6.878831 16 H 7.809216 8.216493 7.384953 3.976220 6.074211 17 H 4.810165 5.699857 4.635453 2.148935 3.397593 18 H 5.700018 4.811003 4.635336 2.148393 3.396907 19 H 2.408277 3.890615 2.663196 3.400605 2.146137 20 H 3.892420 2.410326 2.664345 3.400966 2.146553 11 12 13 14 15 11 C 0.000000 12 C 2.437202 0.000000 13 C 2.808347 1.390802 0.000000 14 C 1.390863 2.807016 2.440775 0.000000 15 H 5.144920 4.806665 6.191035 6.457323 0.000000 16 H 4.177127 4.969078 5.949915 5.305334 3.802584 17 H 1.086729 3.411757 3.894684 2.165770 5.076806 18 H 3.411716 1.086947 2.165506 3.893524 4.454322 19 H 2.167839 3.891517 3.411856 1.084982 7.309823 20 H 3.892834 2.167937 1.084958 3.412151 6.892666 16 17 18 19 20 16 H 0.000000 17 H 3.810137 0.000000 18 H 5.218759 4.291288 0.000000 19 H 5.830081 2.527907 4.978192 0.000000 20 H 6.835288 4.979340 2.527621 4.287413 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.830698 -0.094079 0.213200 2 8 0 1.644622 -0.056235 -0.893786 3 8 0 4.122092 0.051659 -0.737018 4 8 0 2.712761 1.384942 0.839246 5 8 0 2.814202 -1.230646 1.155671 6 8 0 -4.434033 1.109022 0.221959 7 8 0 -4.455170 -1.068829 0.260862 8 7 0 -3.858643 0.013487 0.202661 9 6 0 0.294106 -0.039713 -0.551919 10 6 0 -2.405605 -0.005234 -0.050211 11 6 0 -0.361758 1.187569 -0.447973 12 6 0 -0.383471 -1.248946 -0.394357 13 6 0 -1.751201 -1.233787 -0.142534 14 6 0 -1.729594 1.206292 -0.196630 15 1 0 4.331789 -0.780552 -1.201174 16 1 0 3.233047 1.469404 1.660662 17 1 0 0.205480 2.107366 -0.562846 18 1 0 0.168854 -2.182599 -0.462787 19 1 0 -2.281394 2.136467 -0.110161 20 1 0 -2.318397 -2.149709 -0.014045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9639524 0.2651421 0.2500942 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.9947980065 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67697257 A.U. after 16 cycles Convg = 0.8091D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008394131 RMS 0.002305352 Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 3.80D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01853 0.01912 0.01929 0.01960 0.01977 Eigenvalues --- 0.01988 0.01992 0.02020 0.02231 0.02424 Eigenvalues --- 0.03356 0.05035 0.05332 0.05509 0.11359 Eigenvalues --- 0.14014 0.14222 0.15132 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.17480 0.21512 Eigenvalues --- 0.21660 0.22000 0.22969 0.23377 0.24502 Eigenvalues --- 0.24958 0.25000 0.25000 0.35801 0.39932 Eigenvalues --- 0.40215 0.42235 0.43019 0.43773 0.43790 Eigenvalues --- 0.43882 0.43942 0.44202 0.44896 0.47370 Eigenvalues --- 0.63774 0.76817 0.77191 0.81633 0.94369 Eigenvalues --- 0.99962 1.01056 1.20973 1.288001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.199 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03535248 RMS(Int)= 0.00090757 Iteration 2 RMS(Cart)= 0.00097479 RMS(Int)= 0.00039782 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00039782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06673 -0.00135 0.00000 -0.00546 -0.00546 3.06127 R2 3.04231 -0.00121 0.00000 -0.00529 -0.00529 3.03702 R3 3.04319 -0.00138 0.00000 -0.00552 -0.00552 3.03768 R4 2.79034 -0.00156 0.00000 -0.00188 -0.00188 2.78846 R5 2.63279 -0.00213 0.00000 -0.00549 -0.00549 2.62730 R6 1.84381 -0.00359 0.00000 -0.00689 -0.00689 1.83692 R7 1.84435 -0.00373 0.00000 -0.00714 -0.00714 1.83721 R8 2.33872 -0.00839 0.00000 -0.00994 -0.00994 2.32878 R9 2.33795 -0.00812 0.00000 -0.00973 -0.00973 2.32822 R10 2.78734 -0.00503 0.00000 -0.01208 -0.01208 2.77526 R11 2.63695 0.00041 0.00000 0.00147 0.00146 2.63842 R12 2.63627 0.00049 0.00000 0.00148 0.00147 2.63775 R13 2.63623 -0.00088 0.00000 -0.00163 -0.00162 2.63460 R14 2.63630 -0.00081 0.00000 -0.00162 -0.00162 2.63469 R15 2.62835 -0.00008 0.00000 -0.00026 -0.00025 2.62810 R16 2.05362 -0.00180 0.00000 -0.00490 -0.00490 2.04872 R17 2.62824 -0.00003 0.00000 -0.00014 -0.00014 2.62810 R18 2.05403 -0.00192 0.00000 -0.00524 -0.00524 2.04879 R19 2.05027 -0.00139 0.00000 -0.00397 -0.00397 2.04630 R20 2.05032 -0.00138 0.00000 -0.00390 -0.00390 2.04642 A1 1.75335 0.00066 0.00000 0.00407 0.00406 1.75741 A2 1.76220 0.00057 0.00000 0.00295 0.00294 1.76514 A3 2.03216 -0.00034 0.00000 -0.00315 -0.00315 2.02901 A4 1.77732 0.00026 0.00000 0.00251 0.00250 1.77982 A5 2.04358 -0.00041 0.00000 -0.00203 -0.00202 2.04156 A6 2.04652 -0.00045 0.00000 -0.00252 -0.00252 2.04400 A7 2.14285 -0.00364 0.00000 -0.01443 -0.01443 2.12842 A8 1.95623 -0.00081 0.00000 -0.00358 -0.00358 1.95266 A9 1.94725 -0.00055 0.00000 -0.00235 -0.00235 1.94491 A10 2.15256 0.00762 0.00000 0.03451 0.03235 2.18490 A11 2.06226 -0.00319 0.00000 -0.01110 -0.01326 2.04899 A12 2.06229 -0.00316 0.00000 -0.01085 -0.01302 2.04927 A13 2.07638 -0.00018 0.00000 -0.00048 -0.00048 2.07590 A14 2.08088 -0.00005 0.00000 -0.00055 -0.00055 2.08033 A15 2.12429 0.00025 0.00000 0.00121 0.00121 2.12549 A16 2.07674 -0.00065 0.00000 -0.00193 -0.00193 2.07481 A17 2.07639 -0.00061 0.00000 -0.00199 -0.00200 2.07440 A18 2.13003 0.00126 0.00000 0.00394 0.00394 2.13398 A19 2.08006 -0.00026 0.00000 -0.00062 -0.00063 2.07943 A20 2.08427 0.00042 0.00000 0.00252 0.00252 2.08678 A21 2.11886 -0.00016 0.00000 -0.00189 -0.00189 2.11697 A22 2.08133 -0.00036 0.00000 -0.00125 -0.00125 2.08008 A23 2.08362 0.00053 0.00000 0.00318 0.00318 2.08680 A24 2.11820 -0.00018 0.00000 -0.00193 -0.00192 2.11628 A25 2.07476 -0.00041 0.00000 -0.00132 -0.00132 2.07344 A26 2.08333 0.00057 0.00000 0.00361 0.00360 2.08693 A27 2.12510 -0.00017 0.00000 -0.00228 -0.00228 2.12282 A28 2.07582 -0.00048 0.00000 -0.00189 -0.00189 2.07392 A29 2.08256 0.00060 0.00000 0.00372 0.00371 2.08627 A30 2.12481 -0.00012 0.00000 -0.00182 -0.00182 2.12299 D1 -3.04597 -0.00078 0.00000 -0.01177 -0.01178 -3.05774 D2 -1.22438 -0.00021 0.00000 -0.00743 -0.00743 -1.23180 D3 1.01174 -0.00056 0.00000 -0.01037 -0.01037 1.00137 D4 -1.33172 -0.00061 0.00000 -0.01511 -0.01510 -1.34682 D5 -3.14111 -0.00145 0.00000 -0.01986 -0.01987 3.12221 D6 0.88620 -0.00078 0.00000 -0.01723 -0.01723 0.86897 D7 2.92547 -0.00122 0.00000 -0.01846 -0.01847 2.90701 D8 -1.55532 -0.00031 0.00000 -0.01279 -0.01279 -1.56811 D9 0.69871 -0.00095 0.00000 -0.01512 -0.01512 0.68359 D10 1.64021 0.00061 0.00000 0.01838 0.01838 1.65860 D11 -1.56181 0.00076 0.00000 0.02169 0.02169 -1.54012 D12 -3.08595 -0.00629 0.00000 -0.06275 -0.06274 3.13450 D13 0.04983 -0.00610 0.00000 -0.05765 -0.05765 -0.00782 D14 -0.05862 0.00609 0.00000 0.05720 0.05720 -0.00142 D15 3.07716 0.00628 0.00000 0.06230 0.06229 3.13944 D16 3.06594 0.00031 0.00000 0.01007 0.01007 3.07602 D17 -0.07770 0.00036 0.00000 0.01382 0.01382 -0.06388 D18 -0.01366 0.00016 0.00000 0.00675 0.00675 -0.00691 D19 3.12588 0.00022 0.00000 0.01049 0.01050 3.13638 D20 -3.06612 -0.00031 0.00000 -0.01026 -0.01026 -3.07638 D21 0.08404 -0.00031 0.00000 -0.01070 -0.01070 0.07333 D22 0.01332 -0.00017 0.00000 -0.00692 -0.00692 0.00640 D23 -3.11970 -0.00017 0.00000 -0.00737 -0.00737 -3.12707 D24 3.13047 -0.00004 0.00000 0.00460 0.00460 3.13506 D25 -0.01403 0.00015 0.00000 0.00724 0.00724 -0.00678 D26 -0.00512 -0.00023 0.00000 -0.00065 -0.00065 -0.00577 D27 3.13357 -0.00005 0.00000 0.00200 0.00199 3.13557 D28 -3.13081 0.00003 0.00000 -0.00476 -0.00476 -3.13557 D29 0.01271 -0.00017 0.00000 -0.00895 -0.00896 0.00375 D30 0.00478 0.00022 0.00000 0.00048 0.00049 0.00527 D31 -3.13489 0.00002 0.00000 -0.00371 -0.00371 -3.13860 D32 0.00451 -0.00018 0.00000 -0.00344 -0.00344 0.00107 D33 -3.13906 0.00003 0.00000 0.00087 0.00086 -3.13820 D34 -3.13499 -0.00024 0.00000 -0.00727 -0.00726 3.14093 D35 0.00463 -0.00003 0.00000 -0.00296 -0.00296 0.00167 D36 -0.00384 0.00020 0.00000 0.00376 0.00376 -0.00007 D37 3.14073 0.00001 0.00000 0.00104 0.00105 -3.14141 D38 3.12901 0.00020 0.00000 0.00424 0.00424 3.13326 D39 -0.00960 0.00001 0.00000 0.00152 0.00153 -0.00808 Item Value Threshold Converged? Maximum Force 0.008394 0.002500 NO RMS Force 0.002305 0.001667 NO Maximum Displacement 0.159656 0.010000 NO RMS Displacement 0.035560 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619956 0.000000 3 O 1.607124 2.484584 0.000000 4 O 1.607469 2.492793 2.497784 0.000000 5 O 1.475590 2.629902 2.628960 2.631220 0.000000 6 O 7.303447 6.262722 8.636951 7.113998 7.581925 7 O 7.282513 6.264049 8.661561 7.527927 7.216977 8 N 6.652624 5.599979 8.014119 6.707513 6.788949 9 C 2.634549 1.390307 3.826408 3.122490 3.241908 10 C 5.215637 4.131710 6.549874 5.352913 5.443406 11 C 3.495948 2.400190 4.636106 3.338630 4.283941 12 C 3.441935 2.403015 4.684664 4.225704 3.503912 13 C 4.704530 3.669102 6.023882 5.240047 4.688378 14 C 4.744213 3.667004 5.986075 4.554291 5.297443 15 H 2.166113 2.803971 0.972055 3.380255 2.823785 16 H 2.161336 3.364782 2.925007 0.972209 2.765049 17 H 3.522785 2.619099 4.441445 2.987012 4.575556 18 H 3.424938 2.624102 4.529245 4.549202 3.195709 19 H 5.573028 4.559646 6.762057 5.131578 6.207552 20 H 5.512554 4.562239 6.819988 6.173237 5.276314 6 7 8 9 10 6 O 0.000000 7 O 2.187770 0.000000 8 N 1.232335 1.232040 0.000000 9 C 4.902095 4.902457 4.211487 0.000000 10 C 2.311086 2.311039 1.468605 2.742898 0.000000 11 C 4.101209 4.707487 3.737059 1.396190 2.397453 12 C 4.707202 4.101800 3.737002 1.395837 2.397071 13 C 3.563346 2.712160 2.465392 2.403201 1.394172 14 C 2.711513 3.563052 2.465130 2.403051 1.394217 15 H 9.049565 8.872642 8.329454 4.151837 6.867825 16 H 7.714674 8.110928 7.323377 3.952364 6.026515 17 H 4.780139 5.678271 4.624150 2.149035 3.392588 18 H 5.677994 4.780714 4.624008 2.148761 3.392073 19 H 2.384231 3.881069 2.659121 3.398294 2.145945 20 H 3.882330 2.386030 2.660210 3.398184 2.146258 11 12 13 14 15 11 C 0.000000 12 C 2.439380 0.000000 13 C 2.809383 1.390729 0.000000 14 C 1.390728 2.808777 2.441934 0.000000 15 H 5.148559 4.791520 6.176070 6.457169 0.000000 16 H 4.165052 4.926695 5.897766 5.277639 3.793511 17 H 1.084134 3.412306 3.893188 2.162351 5.090968 18 H 3.412376 1.084174 2.161976 3.892594 4.435451 19 H 2.164910 3.891254 3.411800 1.082917 7.310652 20 H 3.891811 2.164760 1.082856 3.412014 6.870446 16 17 18 19 20 16 H 0.000000 17 H 3.830149 0.000000 18 H 5.177309 4.291543 0.000000 19 H 5.808232 2.521901 4.975231 0.000000 20 H 6.773531 4.975777 2.521108 4.286958 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.808188 -0.095372 0.219746 2 8 0 1.648625 -0.033902 -0.909809 3 8 0 4.122349 0.050761 -0.693750 4 8 0 2.687979 1.370601 0.868149 5 8 0 2.759513 -1.245221 1.143242 6 8 0 -4.395776 1.104961 0.269126 7 8 0 -4.406624 -1.082508 0.303737 8 7 0 -3.843552 0.006658 0.182944 9 6 0 0.298430 -0.024949 -0.578378 10 6 0 -2.398201 -0.004508 -0.077124 11 6 0 -0.363764 1.199864 -0.475044 12 6 0 -0.373308 -1.239006 -0.426087 13 6 0 -1.740591 -1.230180 -0.171947 14 6 0 -1.731150 1.211232 -0.221564 15 1 0 4.340982 -0.779618 -1.149340 16 1 0 3.176875 1.429500 1.706422 17 1 0 0.194412 2.121504 -0.594900 18 1 0 0.179078 -2.168965 -0.500112 19 1 0 -2.285458 2.137646 -0.136674 20 1 0 -2.300870 -2.148344 -0.046879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9479575 0.2685098 0.2533040 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1018.0809018609 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67815177 A.U. after 13 cycles Convg = 0.8370D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003661420 RMS 0.000734929 Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 1.44D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01851 0.01912 0.01929 0.01960 0.01975 Eigenvalues --- 0.01988 0.01992 0.02019 0.02229 0.02424 Eigenvalues --- 0.02837 0.04180 0.05308 0.05506 0.12139 Eigenvalues --- 0.14108 0.14242 0.15090 0.15922 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.17405 0.21534 Eigenvalues --- 0.21667 0.21995 0.22527 0.23007 0.24115 Eigenvalues --- 0.24984 0.25000 0.25001 0.37173 0.40136 Eigenvalues --- 0.40226 0.42977 0.43111 0.43788 0.43838 Eigenvalues --- 0.43915 0.44137 0.44203 0.45082 0.51342 Eigenvalues --- 0.63774 0.76762 0.77180 0.81131 0.94407 Eigenvalues --- 0.99944 1.01036 1.20792 1.235981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.301 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96419 0.03581 Cosine: 0.976 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02338782 RMS(Int)= 0.00022025 Iteration 2 RMS(Cart)= 0.00031961 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06127 0.00085 0.00020 0.00532 0.00551 3.06678 R2 3.03702 0.00075 0.00019 0.00554 0.00573 3.04276 R3 3.03768 0.00055 0.00020 0.00519 0.00538 3.04306 R4 2.78846 0.00005 0.00007 -0.00006 0.00001 2.78847 R5 2.62730 0.00083 0.00020 0.00377 0.00397 2.63127 R6 1.83692 -0.00013 0.00025 0.00060 0.00084 1.83776 R7 1.83721 -0.00019 0.00026 0.00053 0.00078 1.83799 R8 2.32878 -0.00228 0.00036 -0.00316 -0.00280 2.32597 R9 2.32822 -0.00216 0.00035 -0.00311 -0.00277 2.32545 R10 2.77526 0.00166 0.00043 0.00590 0.00633 2.78159 R11 2.63842 -0.00045 -0.00005 -0.00094 -0.00099 2.63742 R12 2.63775 -0.00025 -0.00005 -0.00052 -0.00057 2.63718 R13 2.63460 0.00031 0.00006 -0.00001 0.00005 2.63465 R14 2.63469 0.00038 0.00006 0.00009 0.00015 2.63484 R15 2.62810 0.00049 0.00001 0.00103 0.00103 2.62913 R16 2.04872 0.00000 0.00018 -0.00018 -0.00001 2.04871 R17 2.62810 0.00050 0.00000 0.00108 0.00108 2.62918 R18 2.04879 -0.00006 0.00019 -0.00043 -0.00024 2.04855 R19 2.04630 -0.00015 0.00014 -0.00035 -0.00021 2.04609 R20 2.04642 -0.00017 0.00014 -0.00038 -0.00024 2.04617 A1 1.75741 0.00013 -0.00015 0.00056 0.00042 1.75782 A2 1.76514 0.00027 -0.00011 0.00152 0.00142 1.76656 A3 2.02901 0.00006 0.00011 -0.00026 -0.00015 2.02886 A4 1.77982 0.00006 -0.00009 0.00063 0.00054 1.78035 A5 2.04156 -0.00025 0.00007 -0.00108 -0.00100 2.04055 A6 2.04400 -0.00018 0.00009 -0.00085 -0.00076 2.04323 A7 2.12842 -0.00150 0.00052 -0.01344 -0.01292 2.11550 A8 1.95266 -0.00013 0.00013 -0.00475 -0.00463 1.94803 A9 1.94491 -0.00006 0.00008 -0.00373 -0.00365 1.94125 A10 2.18490 -0.00366 -0.00116 -0.00435 -0.00543 2.17947 A11 2.04899 0.00184 0.00048 0.00219 0.00274 2.05174 A12 2.04927 0.00182 0.00047 0.00213 0.00267 2.05195 A13 2.07590 -0.00019 0.00002 -0.00130 -0.00128 2.07461 A14 2.08033 0.00044 0.00002 0.00185 0.00187 2.08220 A15 2.12549 -0.00025 -0.00004 -0.00043 -0.00048 2.12502 A16 2.07481 0.00046 0.00007 0.00086 0.00093 2.07574 A17 2.07440 0.00049 0.00007 0.00096 0.00103 2.07542 A18 2.13398 -0.00096 -0.00014 -0.00182 -0.00196 2.13202 A19 2.07943 0.00020 0.00002 0.00030 0.00032 2.07975 A20 2.08678 -0.00019 -0.00009 -0.00053 -0.00062 2.08617 A21 2.11697 -0.00001 0.00007 0.00023 0.00029 2.11726 A22 2.08008 0.00018 0.00004 -0.00001 0.00003 2.08011 A23 2.08680 -0.00014 -0.00011 0.00008 -0.00004 2.08676 A24 2.11628 -0.00004 0.00007 -0.00007 -0.00000 2.11628 A25 2.07344 0.00041 0.00005 0.00110 0.00115 2.07459 A26 2.08693 -0.00009 -0.00013 0.00052 0.00039 2.08732 A27 2.12282 -0.00032 0.00008 -0.00162 -0.00154 2.12128 A28 2.07392 0.00042 0.00007 0.00088 0.00095 2.07487 A29 2.08627 -0.00008 -0.00013 0.00066 0.00052 2.08680 A30 2.12299 -0.00034 0.00007 -0.00154 -0.00147 2.12152 D1 -3.05774 -0.00059 0.00042 -0.01600 -0.01558 -3.07332 D2 -1.23180 -0.00042 0.00027 -0.01483 -0.01456 -1.24636 D3 1.00137 -0.00040 0.00037 -0.01490 -0.01453 0.98684 D4 -1.34682 -0.00082 0.00054 -0.02681 -0.02627 -1.37309 D5 3.12221 -0.00115 0.00071 -0.02871 -0.02800 3.09421 D6 0.86897 -0.00080 0.00062 -0.02737 -0.02675 0.84222 D7 2.90701 -0.00082 0.00066 -0.02465 -0.02399 2.88302 D8 -1.56811 -0.00060 0.00046 -0.02349 -0.02304 -1.59115 D9 0.68359 -0.00100 0.00054 -0.02498 -0.02444 0.65916 D10 1.65860 0.00075 -0.00066 0.03287 0.03221 1.69081 D11 -1.54012 0.00079 -0.00078 0.03511 0.03433 -1.50579 D12 3.13450 0.00034 0.00225 -0.00491 -0.00266 3.13184 D13 -0.00782 0.00035 0.00206 -0.00315 -0.00108 -0.00890 D14 -0.00142 -0.00037 -0.00205 0.00174 -0.00031 -0.00173 D15 3.13944 -0.00036 -0.00223 0.00350 0.00127 3.14071 D16 3.07602 0.00010 -0.00036 0.00504 0.00468 3.08069 D17 -0.06388 0.00010 -0.00050 0.00573 0.00524 -0.05864 D18 -0.00691 0.00003 -0.00024 0.00266 0.00242 -0.00449 D19 3.13638 0.00003 -0.00038 0.00335 0.00298 3.13936 D20 -3.07638 -0.00009 0.00037 -0.00553 -0.00517 -3.08154 D21 0.07333 -0.00008 0.00038 -0.00442 -0.00404 0.06929 D22 0.00640 -0.00004 0.00025 -0.00325 -0.00300 0.00340 D23 -3.12707 -0.00003 0.00026 -0.00214 -0.00188 -3.12895 D24 3.13506 0.00006 -0.00016 0.00348 0.00331 3.13838 D25 -0.00678 0.00004 -0.00026 0.00325 0.00299 -0.00379 D26 -0.00577 0.00005 0.00002 0.00166 0.00168 -0.00409 D27 3.13557 0.00003 -0.00007 0.00143 0.00136 3.13693 D28 -3.13557 -0.00007 0.00017 -0.00406 -0.00389 -3.13946 D29 0.00375 -0.00003 0.00032 -0.00305 -0.00273 0.00102 D30 0.00527 -0.00006 -0.00002 -0.00224 -0.00226 0.00301 D31 -3.13860 -0.00002 0.00013 -0.00123 -0.00110 -3.13970 D32 0.00107 0.00002 0.00012 0.00008 0.00020 0.00127 D33 -3.13820 -0.00003 -0.00003 -0.00096 -0.00099 -3.13919 D34 3.14093 0.00002 0.00026 -0.00063 -0.00037 3.14056 D35 0.00167 -0.00002 0.00011 -0.00166 -0.00156 0.00011 D36 -0.00007 0.00001 -0.00013 0.00107 0.00094 0.00086 D37 -3.14141 0.00002 -0.00004 0.00130 0.00126 -3.14015 D38 3.13326 -0.00001 -0.00015 -0.00005 -0.00021 3.13305 D39 -0.00808 0.00001 -0.00005 0.00017 0.00012 -0.00796 Item Value Threshold Converged? Maximum Force 0.003661 0.002500 NO RMS Force 0.000735 0.001667 YES Maximum Displacement 0.084110 0.010000 NO RMS Displacement 0.023391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.622872 0.000000 3 O 1.610158 2.489593 0.000000 4 O 1.610318 2.498702 2.502899 0.000000 5 O 1.475594 2.632307 2.630782 2.633078 0.000000 6 O 7.301412 6.271703 8.649604 7.123253 7.557837 7 O 7.267612 6.273704 8.662082 7.519989 7.173949 8 N 6.643124 5.607630 8.019260 6.707339 6.755345 9 C 2.629506 1.392409 3.830157 3.126789 3.226962 10 C 5.205148 4.135897 6.552703 5.352407 5.411956 11 C 3.503992 2.400636 4.651414 3.361567 4.283137 12 C 3.419492 2.405881 4.674995 4.212081 3.459980 13 C 4.682970 3.672405 6.016143 5.226760 4.641565 14 C 4.745300 3.668776 5.997846 4.568930 5.284737 15 H 2.166091 2.819087 0.972501 3.383607 2.813327 16 H 2.161760 3.366967 2.939149 0.972623 2.757287 17 H 3.545087 2.617563 4.467416 3.031563 4.593512 18 H 3.393816 2.626921 4.509857 4.526629 3.138207 19 H 5.578254 4.559931 6.777586 5.152187 6.200904 20 H 5.483972 4.564756 6.805347 6.152225 5.217486 6 7 8 9 10 6 O 0.000000 7 O 2.182069 0.000000 8 N 1.230852 1.230577 0.000000 9 C 4.908842 4.909110 4.216732 0.000000 10 C 2.314720 2.314639 1.471955 2.744780 0.000000 11 C 4.108783 4.712230 3.741734 1.395665 2.398666 12 C 4.712073 4.109202 3.741706 1.395533 2.398401 13 C 3.566263 2.718998 2.469002 2.403458 1.394196 14 C 2.718575 3.566062 2.468858 2.403297 1.394298 15 H 9.066250 8.877545 8.338912 4.162030 6.875250 16 H 7.701676 8.072815 7.297670 3.943736 6.003488 17 H 4.788228 5.682525 4.628621 2.148183 3.393682 18 H 5.682020 4.788142 4.628128 2.148361 3.393016 19 H 2.393168 3.883477 2.662878 3.397750 2.146232 20 H 3.884428 2.394474 2.663664 3.397708 2.146426 11 12 13 14 15 11 C 0.000000 12 C 2.438334 0.000000 13 C 2.808559 1.391303 0.000000 14 C 1.391275 2.808182 2.440707 0.000000 15 H 5.168503 4.787236 6.172946 6.473327 0.000000 16 H 4.178295 4.891636 5.858697 5.277725 3.798137 17 H 1.084130 3.411140 3.892363 2.163018 5.120108 18 H 3.411299 1.084048 2.162387 3.891888 4.420337 19 H 2.164426 3.890577 3.411076 1.082788 7.330178 20 H 3.890921 2.164274 1.082745 3.411262 6.859433 16 17 18 19 20 16 H 0.000000 17 H 3.873607 0.000000 18 H 5.131967 4.290304 0.000000 19 H 5.817903 2.521293 4.974433 0.000000 20 H 6.722607 4.974877 2.520135 4.287157 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.801372 -0.100465 0.220863 2 8 0 1.655393 0.002242 -0.923646 3 8 0 4.131766 0.054489 -0.672808 4 8 0 2.688575 1.351399 0.908244 5 8 0 2.729042 -1.273372 1.113295 6 8 0 -4.402392 1.087986 0.284107 7 8 0 -4.397473 -1.093931 0.309470 8 7 0 -3.840958 -0.003133 0.187937 9 6 0 0.302863 -0.002110 -0.592821 10 6 0 -2.394024 -0.002944 -0.082313 11 6 0 -0.368121 1.216841 -0.484106 12 6 0 -0.360020 -1.221156 -0.444405 13 6 0 -1.726941 -1.222871 -0.185085 14 6 0 -1.735269 1.217476 -0.226126 15 1 0 4.357428 -0.775714 -1.126237 16 1 0 3.150408 1.372704 1.763961 17 1 0 0.183041 2.142700 -0.603878 18 1 0 0.198460 -2.146837 -0.524250 19 1 0 -2.294535 2.140299 -0.136403 20 1 0 -2.278891 -2.146182 -0.061853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413294 0.2688810 0.2537789 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.9316235497 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67839343 A.U. after 12 cycles Convg = 0.5828D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001502476 RMS 0.000403811 Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 8.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00882 0.01863 0.01912 0.01930 0.01961 Eigenvalues --- 0.01986 0.01990 0.02003 0.02023 0.02232 Eigenvalues --- 0.02425 0.04005 0.05307 0.05506 0.12160 Eigenvalues --- 0.14129 0.14249 0.15257 0.15937 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.17387 0.21547 Eigenvalues --- 0.21688 0.21996 0.22989 0.23369 0.24298 Eigenvalues --- 0.24999 0.25000 0.25066 0.37087 0.40176 Eigenvalues --- 0.40241 0.43014 0.43217 0.43779 0.43801 Eigenvalues --- 0.43902 0.44003 0.44201 0.45040 0.63012 Eigenvalues --- 0.67311 0.76565 0.77133 0.83199 0.95044 Eigenvalues --- 0.99993 1.01123 1.20998 1.284181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.350 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.66592 -1.56226 -0.12503 0.02137 Cosine: 0.692 > 0.500 Length: 1.480 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06566641 RMS(Int)= 0.00171651 Iteration 2 RMS(Cart)= 0.00255465 RMS(Int)= 0.00009996 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00009995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06678 -0.00082 0.00901 -0.00104 0.00798 3.07476 R2 3.04276 -0.00137 0.00938 -0.00170 0.00768 3.05044 R3 3.04306 -0.00150 0.00879 -0.00206 0.00673 3.04979 R4 2.78847 0.00015 -0.00019 0.00000 -0.00019 2.78828 R5 2.63127 -0.00011 0.00633 -0.00006 0.00627 2.63754 R6 1.83776 -0.00046 0.00091 -0.00134 -0.00043 1.83733 R7 1.83799 -0.00051 0.00079 -0.00146 -0.00066 1.83733 R8 2.32597 -0.00029 -0.00563 0.00010 -0.00552 2.32045 R9 2.32545 -0.00018 -0.00556 0.00028 -0.00528 2.32018 R10 2.78159 -0.00044 0.00944 -0.00050 0.00894 2.79053 R11 2.63742 -0.00013 -0.00156 0.00047 -0.00110 2.63633 R12 2.63718 0.00001 -0.00084 0.00069 -0.00015 2.63702 R13 2.63465 0.00003 -0.00019 -0.00007 -0.00026 2.63439 R14 2.63484 0.00001 0.00001 -0.00055 -0.00055 2.63429 R15 2.62913 -0.00004 0.00167 -0.00084 0.00083 2.62996 R16 2.04871 0.00003 -0.00034 -0.00045 -0.00079 2.04792 R17 2.62918 -0.00003 0.00177 -0.00085 0.00092 2.63010 R18 2.04855 -0.00002 -0.00075 -0.00064 -0.00139 2.04717 R19 2.04609 0.00001 -0.00057 -0.00033 -0.00091 2.04518 R20 2.04617 -0.00000 -0.00062 -0.00033 -0.00096 2.04522 A1 1.75782 -0.00004 0.00077 -0.00004 0.00073 1.75855 A2 1.76656 -0.00011 0.00235 -0.00131 0.00104 1.76760 A3 2.02886 0.00023 -0.00031 0.00081 0.00049 2.02936 A4 1.78035 0.00002 0.00085 0.00183 0.00268 1.78304 A5 2.04055 -0.00011 -0.00163 -0.00084 -0.00247 2.03808 A6 2.04323 -0.00001 -0.00127 -0.00036 -0.00164 2.04160 A7 2.11550 -0.00054 -0.02298 -0.00490 -0.02788 2.08762 A8 1.94803 -0.00004 -0.00838 -0.00106 -0.00944 1.93859 A9 1.94125 -0.00010 -0.00667 -0.00185 -0.00852 1.93274 A10 2.17947 -0.00106 -0.00562 -0.00119 -0.00626 2.17321 A11 2.05174 0.00053 0.00199 0.00051 0.00305 2.05478 A12 2.05195 0.00054 0.00190 0.00069 0.00314 2.05508 A13 2.07461 -0.00040 -0.00228 -0.00365 -0.00594 2.06868 A14 2.08220 0.00043 0.00303 0.00287 0.00589 2.08809 A15 2.12502 -0.00002 -0.00055 0.00068 0.00012 2.12514 A16 2.07574 0.00007 0.00122 -0.00046 0.00076 2.07650 A17 2.07542 0.00002 0.00138 -0.00109 0.00028 2.07571 A18 2.13202 -0.00010 -0.00260 0.00155 -0.00105 2.13097 A19 2.07975 0.00005 0.00042 0.00002 0.00043 2.08019 A20 2.08617 -0.00003 -0.00082 0.00060 -0.00022 2.08595 A21 2.11726 -0.00003 0.00039 -0.00062 -0.00023 2.11703 A22 2.08011 -0.00001 -0.00010 -0.00087 -0.00098 2.07913 A23 2.08676 0.00005 0.00020 0.00171 0.00191 2.08868 A24 2.11628 -0.00004 -0.00012 -0.00084 -0.00095 2.11532 A25 2.07459 0.00005 0.00161 -0.00032 0.00129 2.07588 A26 2.08732 -0.00000 0.00093 0.00074 0.00168 2.08900 A27 2.12128 -0.00005 -0.00254 -0.00042 -0.00297 2.11831 A28 2.07487 0.00002 0.00125 -0.00106 0.00018 2.07505 A29 2.08680 0.00002 0.00116 0.00109 0.00225 2.08904 A30 2.12152 -0.00005 -0.00241 -0.00002 -0.00243 2.11909 D1 -3.07332 -0.00036 -0.02692 -0.01446 -0.04137 -3.11469 D2 -1.24636 -0.00037 -0.02523 -0.01287 -0.03811 -1.28447 D3 0.98684 -0.00033 -0.02524 -0.01385 -0.03909 0.94775 D4 -1.37309 -0.00095 -0.04553 -0.03230 -0.07783 -1.45092 D5 3.09421 -0.00083 -0.04843 -0.03136 -0.07979 3.01441 D6 0.84222 -0.00076 -0.04634 -0.03182 -0.07816 0.76405 D7 2.88302 -0.00064 -0.04160 -0.02779 -0.06939 2.81362 D8 -1.59115 -0.00071 -0.03993 -0.02772 -0.06766 -1.65880 D9 0.65916 -0.00084 -0.04225 -0.02756 -0.06981 0.58935 D10 1.69081 0.00083 0.05554 0.05130 0.10684 1.79764 D11 -1.50579 0.00083 0.05935 0.04910 0.10845 -1.39734 D12 3.13184 0.00048 -0.00700 0.00125 -0.00575 3.12609 D13 -0.00890 0.00047 -0.00397 0.00002 -0.00395 -0.01285 D14 -0.00173 -0.00047 0.00160 -0.00038 0.00122 -0.00051 D15 3.14071 -0.00049 0.00462 -0.00160 0.00303 -3.13944 D16 3.08069 -0.00000 0.00862 -0.00479 0.00382 3.08452 D17 -0.05864 -0.00000 0.00990 -0.00380 0.00610 -0.05254 D18 -0.00449 -0.00002 0.00460 -0.00261 0.00199 -0.00250 D19 3.13936 -0.00002 0.00588 -0.00161 0.00427 -3.13956 D20 -3.08154 0.00002 -0.00945 0.00490 -0.00456 -3.08610 D21 0.06929 0.00002 -0.00761 0.00449 -0.00313 0.06616 D22 0.00340 0.00001 -0.00558 0.00250 -0.00308 0.00032 D23 -3.12895 0.00001 -0.00374 0.00209 -0.00166 -3.13060 D24 3.13838 -0.00000 0.00605 -0.00338 0.00267 3.14105 D25 -0.00379 -0.00001 0.00565 -0.00201 0.00364 -0.00015 D26 -0.00409 0.00001 0.00292 -0.00212 0.00080 -0.00329 D27 3.13693 0.00001 0.00253 -0.00075 0.00177 3.13870 D28 -3.13946 -0.00000 -0.00703 0.00327 -0.00376 3.13997 D29 0.00102 0.00002 -0.00536 0.00221 -0.00315 -0.00213 D30 0.00301 -0.00002 -0.00390 0.00201 -0.00189 0.00112 D31 -3.13970 0.00000 -0.00224 0.00095 -0.00129 -3.14098 D32 0.00127 0.00002 0.00013 0.00035 0.00049 0.00176 D33 -3.13919 0.00000 -0.00157 0.00144 -0.00013 -3.13932 D34 3.14056 0.00002 -0.00117 -0.00066 -0.00183 3.13873 D35 0.00011 -0.00000 -0.00288 0.00043 -0.00245 -0.00234 D36 0.00086 -0.00001 0.00180 -0.00014 0.00166 0.00252 D37 -3.14015 -0.00001 0.00220 -0.00153 0.00067 -3.13948 D38 3.13305 -0.00001 -0.00007 0.00029 0.00022 3.13327 D39 -0.00796 -0.00000 0.00034 -0.00110 -0.00076 -0.00872 Item Value Threshold Converged? Maximum Force 0.001502 0.002500 YES RMS Force 0.000404 0.001667 YES Maximum Displacement 0.239283 0.010000 NO RMS Displacement 0.065647 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.627093 0.000000 3 O 1.614222 2.496727 0.000000 4 O 1.613879 2.505789 2.511549 0.000000 5 O 1.475493 2.636275 2.632223 2.634761 0.000000 6 O 7.298366 6.280257 8.669109 7.156745 7.510135 7 O 7.223436 6.285521 8.645950 7.495272 7.065299 8 N 6.619491 5.616640 8.020318 6.711629 6.679144 9 C 2.615291 1.395726 3.832600 3.133968 3.188972 10 C 5.179974 4.140103 6.550731 5.354948 5.339738 11 C 3.535107 2.398769 4.689518 3.437345 4.295619 12 C 3.351238 2.412819 4.637644 4.160774 3.333909 13 C 4.622521 3.678290 5.984901 5.183688 4.518002 14 C 4.758568 3.669380 6.025704 4.624208 5.269553 15 H 2.163252 2.858858 0.972275 3.385127 2.782335 16 H 2.158969 3.361809 2.975027 0.972272 2.733387 17 H 3.618121 2.611562 4.538117 3.174894 4.657653 18 H 3.293740 2.636964 4.444221 4.440430 2.957869 19 H 5.607254 4.557168 6.818824 5.233128 6.207325 20 H 5.403045 4.569833 6.755181 6.084561 5.058998 6 7 8 9 10 6 O 0.000000 7 O 2.173433 0.000000 8 N 1.227929 1.227784 0.000000 9 C 4.915112 4.915627 4.222232 0.000000 10 C 2.318593 2.318680 1.476684 2.745549 0.000000 11 C 4.116236 4.716388 3.746624 1.395084 2.398923 12 C 4.716994 4.117541 3.747490 1.395453 2.399615 13 C 3.568785 2.726875 2.473552 2.403121 1.394059 14 C 2.725673 3.568390 2.472929 2.403481 1.394008 15 H 9.094211 8.871907 8.350111 4.184776 6.885441 16 H 7.677742 7.965672 7.233254 3.912015 5.943390 17 H 4.795841 5.685491 4.632685 2.147185 3.393372 18 H 5.684862 4.795432 4.632104 2.148854 3.392901 19 H 2.403903 3.885742 2.667800 3.396424 2.146927 20 H 3.886647 2.405658 2.668740 3.395986 2.146930 11 12 13 14 15 11 C 0.000000 12 C 2.437840 0.000000 13 C 2.807385 1.391791 0.000000 14 C 1.391715 2.808446 2.439626 0.000000 15 H 5.219106 4.768189 6.155959 6.512005 0.000000 16 H 4.225263 4.776179 5.740961 5.292857 3.804510 17 H 1.083713 3.410193 3.890777 2.162932 5.198261 18 H 3.410841 1.083315 2.161649 3.891463 4.372331 19 H 2.162958 3.890404 3.410673 1.082281 7.379657 20 H 3.889329 2.162553 1.082265 3.410629 6.821358 16 17 18 19 20 16 H 0.000000 17 H 4.010874 0.000000 18 H 4.975587 4.289728 0.000000 19 H 5.870465 2.518799 4.973549 0.000000 20 H 6.568118 4.972861 2.516373 4.288044 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.785912 -0.117596 0.214308 2 8 0 1.665924 0.125224 -0.940722 3 8 0 4.143602 0.079366 -0.636337 4 8 0 2.696224 1.267892 1.037097 5 8 0 2.663302 -1.366256 0.990772 6 8 0 -4.420070 1.035705 0.313604 7 8 0 -4.364684 -1.136996 0.302802 8 7 0 -3.833036 -0.035889 0.191592 9 6 0 0.311102 0.074981 -0.609082 10 6 0 -2.383775 0.002625 -0.089039 11 6 0 -0.388180 1.275238 -0.480050 12 6 0 -0.322127 -1.161707 -0.479032 13 6 0 -1.687921 -1.198876 -0.213878 14 6 0 -1.754448 1.239840 -0.217508 15 1 0 4.386264 -0.738973 -1.101907 16 1 0 3.086090 1.168515 1.922219 17 1 0 0.139802 2.215236 -0.589925 18 1 0 0.255780 -2.072900 -0.575588 19 1 0 -2.332469 2.148809 -0.112626 20 1 0 -2.215186 -2.137622 -0.104131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327566 0.2702008 0.2550715 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1018.4837332035 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67876938 A.U. after 13 cycles Convg = 0.9381D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004253110 RMS 0.001086322 Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.50D-01 DXMaxT set to 7.49D-01 Eigenvalues --- 0.00469 0.01863 0.01912 0.01930 0.01961 Eigenvalues --- 0.01986 0.01991 0.02004 0.02024 0.02235 Eigenvalues --- 0.02425 0.04116 0.05327 0.05507 0.12043 Eigenvalues --- 0.14156 0.14260 0.15293 0.15997 0.16000 Eigenvalues --- 0.16001 0.16017 0.16075 0.17375 0.21548 Eigenvalues --- 0.21702 0.21998 0.23002 0.23900 0.24712 Eigenvalues --- 0.25000 0.25004 0.26864 0.36454 0.40037 Eigenvalues --- 0.40221 0.43015 0.43224 0.43785 0.43815 Eigenvalues --- 0.43905 0.44010 0.44201 0.45084 0.63207 Eigenvalues --- 0.71786 0.76628 0.77136 0.86286 0.95674 Eigenvalues --- 1.00090 1.01391 1.21059 1.587211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.617 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.08158 -2.32526 1.18739 0.06826 -0.01197 Cosine: 0.919 > 0.670 Length: 1.469 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07441176 RMS(Int)= 0.00186877 Iteration 2 RMS(Cart)= 0.00283414 RMS(Int)= 0.00005717 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00005715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07476 -0.00272 0.00186 0.00002 0.00188 3.07664 R2 3.05044 -0.00425 0.00126 -0.00138 -0.00012 3.05032 R3 3.04979 -0.00403 0.00067 -0.00121 -0.00054 3.04925 R4 2.78828 0.00074 -0.00011 0.00051 0.00041 2.78869 R5 2.63754 -0.00106 0.00199 0.00062 0.00261 2.64015 R6 1.83733 -0.00010 -0.00125 -0.00004 -0.00129 1.83605 R7 1.83733 -0.00002 -0.00142 0.00014 -0.00128 1.83605 R8 2.32045 0.00379 -0.00197 0.00030 -0.00167 2.31878 R9 2.32018 0.00372 -0.00175 0.00029 -0.00147 2.31871 R10 2.79053 -0.00292 0.00239 -0.00083 0.00157 2.79210 R11 2.63633 0.00013 -0.00000 -0.00049 -0.00049 2.63584 R12 2.63702 0.00026 0.00049 0.00014 0.00062 2.63765 R13 2.63439 -0.00024 -0.00019 -0.00000 -0.00020 2.63419 R14 2.63429 -0.00024 -0.00065 0.00034 -0.00031 2.63399 R15 2.62996 -0.00031 -0.00036 0.00113 0.00077 2.63073 R16 2.04792 0.00037 -0.00067 0.00036 -0.00031 2.04761 R17 2.63010 -0.00031 -0.00033 0.00120 0.00087 2.63098 R18 2.04717 0.00034 -0.00101 0.00002 -0.00099 2.04618 R19 2.04518 0.00044 -0.00060 0.00018 -0.00042 2.04476 R20 2.04522 0.00042 -0.00062 0.00008 -0.00054 2.04468 A1 1.75855 -0.00046 0.00023 -0.00137 -0.00114 1.75742 A2 1.76760 -0.00036 -0.00062 0.00215 0.00152 1.76913 A3 2.02936 0.00060 0.00075 0.00270 0.00345 2.03281 A4 1.78304 -0.00006 0.00226 0.00079 0.00306 1.78609 A5 2.03808 0.00004 -0.00145 -0.00216 -0.00361 2.03447 A6 2.04160 0.00008 -0.00083 -0.00177 -0.00260 2.03900 A7 2.08762 0.00272 -0.01330 0.00650 -0.00680 2.08082 A8 1.93859 0.00024 -0.00409 -0.00088 -0.00497 1.93362 A9 1.93274 0.00012 -0.00435 0.00002 -0.00433 1.92841 A10 2.17321 0.00213 -0.00188 0.00098 -0.00122 2.17199 A11 2.05478 -0.00104 0.00131 -0.00028 0.00072 2.05550 A12 2.05508 -0.00106 0.00147 -0.00071 0.00045 2.05553 A13 2.06868 -0.00065 -0.00475 -0.00316 -0.00790 2.06077 A14 2.08809 0.00058 0.00410 0.00416 0.00826 2.09634 A15 2.12514 0.00007 0.00059 -0.00103 -0.00043 2.12471 A16 2.07650 -0.00029 -0.00015 0.00043 0.00029 2.07679 A17 2.07571 -0.00029 -0.00079 0.00099 0.00021 2.07591 A18 2.13097 0.00058 0.00094 -0.00143 -0.00049 2.13048 A19 2.08019 0.00000 0.00013 0.00092 0.00105 2.08124 A20 2.08595 -0.00002 0.00042 -0.00136 -0.00094 2.08501 A21 2.11703 0.00002 -0.00056 0.00044 -0.00012 2.11692 A22 2.07913 -0.00011 -0.00101 0.00015 -0.00086 2.07827 A23 2.08868 0.00009 0.00198 -0.00023 0.00175 2.09042 A24 2.11532 0.00001 -0.00097 0.00004 -0.00093 2.11439 A25 2.07588 -0.00023 0.00013 0.00103 0.00117 2.07704 A26 2.08900 -0.00011 0.00118 -0.00115 0.00003 2.08902 A27 2.11831 0.00034 -0.00131 0.00012 -0.00119 2.11712 A28 2.07505 -0.00031 -0.00080 0.00036 -0.00044 2.07461 A29 2.08904 -0.00006 0.00162 -0.00079 0.00084 2.08988 A30 2.11909 0.00037 -0.00083 0.00043 -0.00040 2.11869 D1 -3.11469 0.00010 -0.02485 -0.00990 -0.03476 3.13373 D2 -1.28447 -0.00016 -0.02258 -0.00888 -0.03146 -1.31594 D3 0.94775 0.00004 -0.02364 -0.00776 -0.03140 0.91635 D4 -1.45092 -0.00095 -0.05055 -0.03042 -0.08097 -1.53189 D5 3.01441 -0.00044 -0.05051 -0.03251 -0.08303 2.93138 D6 0.76405 -0.00052 -0.05030 -0.02936 -0.07966 0.68440 D7 2.81362 -0.00011 -0.04434 -0.02374 -0.06808 2.74555 D8 -1.65880 -0.00071 -0.04368 -0.02439 -0.06807 -1.72687 D9 0.58935 -0.00065 -0.04428 -0.02780 -0.07208 0.51727 D10 1.79764 0.00098 0.07447 0.05460 0.12907 1.92671 D11 -1.39734 0.00091 0.07343 0.05393 0.12736 -1.26998 D12 3.12609 0.00090 -0.00159 0.00001 -0.00157 3.12451 D13 -0.01285 0.00085 -0.00181 -0.00000 -0.00181 -0.01466 D14 -0.00051 -0.00082 0.00062 0.00079 0.00141 0.00091 D15 -3.13944 -0.00087 0.00040 0.00078 0.00117 -3.13827 D16 3.08452 -0.00010 -0.00213 0.00307 0.00096 3.08547 D17 -0.05254 -0.00012 -0.00055 0.00229 0.00175 -0.05079 D18 -0.00250 -0.00005 -0.00116 0.00358 0.00242 -0.00008 D19 -3.13956 -0.00007 0.00042 0.00280 0.00321 -3.13634 D20 -3.08610 0.00013 0.00195 -0.00382 -0.00186 -3.08796 D21 0.06616 0.00015 0.00211 0.00006 0.00218 0.06834 D22 0.00032 0.00004 0.00071 -0.00456 -0.00385 -0.00353 D23 -3.13060 0.00006 0.00087 -0.00069 0.00019 -3.13041 D24 3.14105 -0.00005 -0.00152 0.00211 0.00059 -3.14155 D25 -0.00015 -0.00006 -0.00015 0.00152 0.00137 0.00122 D26 -0.00329 0.00001 -0.00129 0.00213 0.00083 -0.00246 D27 3.13870 -0.00000 0.00008 0.00153 0.00162 3.14032 D28 3.13997 0.00004 0.00107 -0.00309 -0.00202 3.13795 D29 -0.00213 0.00007 0.00043 -0.00078 -0.00035 -0.00248 D30 0.00112 -0.00001 0.00084 -0.00311 -0.00227 -0.00115 D31 -3.14098 0.00002 0.00020 -0.00080 -0.00060 -3.14158 D32 0.00176 0.00003 0.00038 0.00025 0.00064 0.00239 D33 -3.13932 0.00000 0.00105 -0.00210 -0.00106 -3.14037 D34 3.13873 0.00005 -0.00122 0.00105 -0.00017 3.13856 D35 -0.00234 0.00002 -0.00056 -0.00131 -0.00186 -0.00421 D36 0.00252 -0.00002 0.00050 0.00168 0.00219 0.00471 D37 -3.13948 -0.00001 -0.00090 0.00229 0.00139 -3.13809 D38 3.13327 -0.00004 0.00035 -0.00226 -0.00189 3.13138 D39 -0.00872 -0.00003 -0.00105 -0.00165 -0.00269 -0.01142 Item Value Threshold Converged? Maximum Force 0.004253 0.002500 NO RMS Force 0.001086 0.001667 YES Maximum Displacement 0.225560 0.010000 NO RMS Displacement 0.074220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.628086 0.000000 3 O 1.614160 2.496272 0.000000 4 O 1.613594 2.507905 2.514376 0.000000 5 O 1.475709 2.640130 2.629425 2.632599 0.000000 6 O 7.318567 6.281584 8.686203 7.223399 7.516174 7 O 7.195453 6.290442 8.627943 7.485013 7.001937 8 N 6.616069 5.619742 8.020007 6.739596 6.652266 9 C 2.612179 1.397106 3.831522 3.150161 3.174823 10 C 5.176399 4.142360 6.549945 5.381089 5.314947 11 C 3.586821 2.394073 4.724446 3.547556 4.343813 12 C 3.290106 2.420073 4.600383 4.104591 3.230919 13 C 4.576596 3.683650 5.955582 5.146412 4.432058 14 C 4.796399 3.667603 6.053071 4.716714 5.301116 15 H 2.159337 2.895494 0.971594 3.379014 2.751077 16 H 2.155284 3.351102 3.007390 0.971596 2.709546 17 H 3.709200 2.601964 4.601903 3.359625 4.749978 18 H 3.187920 2.649029 4.378341 4.330397 2.775170 19 H 5.664223 4.552897 6.860651 5.361559 6.263860 20 H 5.335266 4.576167 6.709528 6.016459 4.936320 6 7 8 9 10 6 O 0.000000 7 O 2.171266 0.000000 8 N 1.227044 1.227006 0.000000 9 C 4.917076 4.917125 4.224010 0.000000 10 C 2.319093 2.319083 1.477513 2.746499 0.000000 11 C 4.118006 4.716684 3.747569 1.394825 2.398822 12 C 4.718570 4.119319 3.749300 1.395783 2.400749 13 C 3.568963 2.728161 2.474393 2.403196 1.393955 14 C 2.727098 3.568458 2.473661 2.404352 1.393846 15 H 9.119002 8.866637 8.360906 4.206883 6.898282 16 H 7.702509 7.884129 7.205053 3.891834 5.916679 17 H 4.797879 5.685628 4.633542 2.146238 3.393111 18 H 5.685019 4.795741 4.632477 2.149785 3.392928 19 H 2.406712 3.886253 2.669108 3.396633 2.147057 20 H 3.886453 2.407435 2.669412 3.395562 2.146668 11 12 13 14 15 11 C 0.000000 12 C 2.437607 0.000000 13 C 2.806255 1.392253 0.000000 14 C 1.392122 2.809313 2.439063 0.000000 15 H 5.265413 4.755474 6.145592 6.549092 0.000000 16 H 4.312341 4.657631 5.634357 5.355549 3.805424 17 H 1.083548 3.409562 3.889475 2.163093 5.266459 18 H 3.410863 1.082790 2.161072 3.891833 4.334524 19 H 2.162854 3.891012 3.410293 1.081998 7.426853 20 H 3.887990 2.162073 1.082041 3.409971 6.794276 16 17 18 19 20 16 H 0.000000 17 H 4.192667 0.000000 18 H 4.792279 4.289603 0.000000 19 H 5.982915 2.518502 4.973646 0.000000 20 H 6.417225 4.971347 2.514488 4.287809 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.783087 0.137061 0.196372 2 8 0 -1.667030 -0.269753 -0.916993 3 8 0 -4.143025 -0.134831 -0.629557 4 8 0 -2.721640 -1.134717 1.187579 5 8 0 -2.641075 1.469939 0.813613 6 8 0 4.448857 -0.977727 0.329203 7 8 0 4.334496 1.189848 0.275027 8 7 0 3.832670 0.073690 0.186118 9 6 0 -0.311781 -0.164611 -0.594270 10 6 0 2.383365 -0.009659 -0.088859 11 6 0 0.420834 -1.342185 -0.445505 12 6 0 0.288873 1.091356 -0.494405 13 6 0 1.654574 1.169543 -0.235336 14 6 0 1.787297 -1.265497 -0.190746 15 1 0 -4.402822 0.653150 -1.135112 16 1 0 -3.054233 -0.895630 2.068611 17 1 0 -0.082170 -2.297711 -0.535130 18 1 0 -0.312233 1.985147 -0.605055 19 1 0 2.389070 -2.156630 -0.070455 20 1 0 2.156368 2.124166 -0.147522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330988 0.2703435 0.2550150 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1018.6538325061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.67916982 A.U. after 17 cycles Convg = 0.3959D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005092738 RMS 0.001330854 Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.01D+00 RLast= 2.66D-01 DXMaxT set to 7.98D-01 Eigenvalues --- 0.00173 0.01862 0.01912 0.01930 0.01961 Eigenvalues --- 0.01986 0.01991 0.02003 0.02023 0.02235 Eigenvalues --- 0.02425 0.04378 0.05428 0.05533 0.11982 Eigenvalues --- 0.14136 0.14272 0.15146 0.15996 0.15999 Eigenvalues --- 0.16001 0.16006 0.16025 0.17369 0.21532 Eigenvalues --- 0.21728 0.21998 0.23013 0.23809 0.24764 Eigenvalues --- 0.25000 0.25003 0.28543 0.37145 0.40065 Eigenvalues --- 0.40221 0.43011 0.43160 0.43787 0.43825 Eigenvalues --- 0.43911 0.44044 0.44202 0.45358 0.63568 Eigenvalues --- 0.67748 0.77000 0.77560 0.84184 0.94660 Eigenvalues --- 1.00046 1.01359 1.21042 1.535481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.547 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 5.78093 -7.31346 3.22412 -0.85061 0.18057 DIIS coeff's: -0.02155 Cosine: 0.772 > 0.620 Length: 1.961 GDIIS step was calculated using 6 of the last 10 vectors. Maximum step size ( 0.798) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.11528561 RMS(Int)= 0.03401799 Iteration 2 RMS(Cart)= 0.12993060 RMS(Int)= 0.00585700 Iteration 3 RMS(Cart)= 0.01562198 RMS(Int)= 0.00010357 Iteration 4 RMS(Cart)= 0.00012701 RMS(Int)= 0.00008113 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07664 -0.00293 -0.00650 0.00140 -0.00509 3.07154 R2 3.05032 -0.00449 -0.01458 0.00125 -0.01333 3.03699 R3 3.04925 -0.00404 -0.01441 0.00158 -0.01282 3.03643 R4 2.78869 0.00117 0.00257 0.00114 0.00371 2.79240 R5 2.64015 -0.00152 -0.00008 -0.00102 -0.00110 2.63905 R6 1.83605 0.00052 -0.00339 0.00145 -0.00194 1.83411 R7 1.83605 0.00063 -0.00279 0.00123 -0.00156 1.83449 R8 2.31878 0.00509 0.00521 -0.00133 0.00387 2.32265 R9 2.31871 0.00491 0.00553 -0.00141 0.00412 2.32283 R10 2.79210 -0.00335 -0.00840 -0.00033 -0.00873 2.78336 R11 2.63584 0.00033 -0.00039 0.00147 0.00107 2.63691 R12 2.63765 0.00035 0.00260 0.00096 0.00357 2.64122 R13 2.63419 -0.00024 0.00010 0.00014 0.00024 2.63443 R14 2.63399 -0.00022 0.00034 0.00014 0.00048 2.63447 R15 2.63073 -0.00073 0.00221 -0.00404 -0.00183 2.62890 R16 2.04761 0.00055 0.00102 0.00005 0.00108 2.04869 R17 2.63098 -0.00068 0.00247 -0.00342 -0.00095 2.63003 R18 2.04618 0.00050 -0.00071 -0.00051 -0.00122 2.04496 R19 2.04476 0.00063 0.00053 0.00007 0.00060 2.04537 R20 2.04468 0.00063 0.00012 0.00028 0.00040 2.04508 A1 1.75742 -0.00072 -0.00682 -0.00435 -0.01115 1.74627 A2 1.76913 -0.00051 0.00512 -0.00272 0.00242 1.77155 A3 2.03281 0.00072 0.01441 0.00229 0.01668 2.04949 A4 1.78609 0.00001 0.00757 0.00394 0.01152 1.79762 A5 2.03447 0.00015 -0.01090 0.00024 -0.01062 2.02385 A6 2.03900 0.00013 -0.00811 -0.00003 -0.00818 2.03082 A7 2.08082 0.00461 0.02939 0.01237 0.04176 2.12258 A8 1.93362 0.00032 -0.00203 -0.00368 -0.00571 1.92791 A9 1.92841 0.00018 -0.00087 -0.00373 -0.00460 1.92381 A10 2.17199 0.00276 0.00100 -0.00058 0.00006 2.17205 A11 2.05550 -0.00140 0.00087 -0.00078 -0.00027 2.05523 A12 2.05553 -0.00133 -0.00062 0.00132 0.00034 2.05588 A13 2.06077 -0.00067 -0.02196 -0.00447 -0.02643 2.03434 A14 2.09634 0.00053 0.02428 0.00284 0.02710 2.12344 A15 2.12471 0.00014 -0.00283 0.00165 -0.00120 2.12351 A16 2.07679 -0.00034 0.00048 0.00037 0.00085 2.07764 A17 2.07591 -0.00037 0.00133 -0.00074 0.00060 2.07651 A18 2.13048 0.00070 -0.00181 0.00036 -0.00145 2.12904 A19 2.08124 -0.00006 0.00403 -0.00091 0.00312 2.08436 A20 2.08501 0.00005 -0.00443 0.00217 -0.00225 2.08276 A21 2.11692 0.00001 0.00040 -0.00126 -0.00086 2.11606 A22 2.07827 -0.00018 -0.00131 -0.00208 -0.00340 2.07487 A23 2.09042 0.00012 0.00285 0.00208 0.00490 2.09533 A24 2.11439 0.00006 -0.00172 0.00006 -0.00168 2.11272 A25 2.07704 -0.00025 0.00326 0.00099 0.00425 2.08129 A26 2.08902 -0.00010 -0.00405 0.00221 -0.00184 2.08718 A27 2.11712 0.00035 0.00079 -0.00321 -0.00243 2.11469 A28 2.07461 -0.00035 -0.00137 -0.00001 -0.00139 2.07322 A29 2.08988 -0.00008 -0.00171 0.00159 -0.00011 2.08977 A30 2.11869 0.00043 0.00308 -0.00158 0.00151 2.12020 D1 3.13373 0.00046 -0.06600 0.00088 -0.06515 3.06858 D2 -1.31594 0.00016 -0.05853 0.00322 -0.05537 -1.37130 D3 0.91635 0.00038 -0.05574 0.00251 -0.05314 0.86320 D4 -1.53189 -0.00082 -0.19227 -0.03770 -0.23004 -1.76193 D5 2.93138 -0.00009 -0.19770 -0.03464 -0.23232 2.69907 D6 0.68440 -0.00036 -0.18582 -0.03798 -0.22375 0.46065 D7 2.74555 0.00026 -0.15308 -0.02512 -0.17823 2.56731 D8 -1.72687 -0.00064 -0.15691 -0.02943 -0.18634 -1.91321 D9 0.51727 -0.00035 -0.17055 -0.02590 -0.19642 0.32084 D10 1.92671 0.00107 0.34225 0.08639 0.42865 2.35536 D11 -1.26998 0.00098 0.33175 0.08681 0.41855 -0.85143 D12 3.12451 0.00107 0.01049 -0.00106 0.00944 3.13395 D13 -0.01466 0.00101 0.00552 0.00165 0.00717 -0.00749 D14 0.00091 -0.00096 -0.00168 0.00054 -0.00113 -0.00023 D15 -3.13827 -0.00102 -0.00665 0.00325 -0.00340 3.14151 D16 3.08547 -0.00012 -0.00305 0.00348 0.00064 3.08612 D17 -0.05079 -0.00014 -0.00507 0.00401 -0.00090 -0.05169 D18 -0.00008 -0.00005 0.00680 0.00302 0.00980 0.00973 D19 -3.13634 -0.00007 0.00477 0.00354 0.00826 -3.12808 D20 -3.08796 0.00016 0.00046 -0.00115 -0.00051 -3.08847 D21 0.06834 0.00016 0.01594 -0.00654 0.00957 0.07791 D22 -0.00353 0.00005 -0.01097 -0.00091 -0.01187 -0.01540 D23 -3.13041 0.00005 0.00452 -0.00629 -0.00179 -3.13220 D24 -3.14155 -0.00006 -0.00230 0.00135 -0.00098 3.14065 D25 0.00122 -0.00005 -0.00155 0.00599 0.00446 0.00569 D26 -0.00246 0.00000 0.00283 -0.00145 0.00136 -0.00110 D27 3.14032 0.00000 0.00359 0.00319 0.00680 -3.13606 D28 3.13795 0.00006 -0.00188 0.00075 -0.00115 3.13680 D29 -0.00248 0.00007 0.00535 -0.00505 0.00031 -0.00217 D30 -0.00115 0.00000 -0.00701 0.00354 -0.00349 -0.00464 D31 -3.14158 0.00001 0.00021 -0.00226 -0.00203 3.13957 D32 0.00239 0.00002 0.00218 -0.00424 -0.00202 0.00037 D33 -3.14037 0.00001 -0.00517 0.00166 -0.00351 3.13930 D34 3.13856 0.00005 0.00423 -0.00476 -0.00046 3.13810 D35 -0.00421 0.00003 -0.00311 0.00114 -0.00194 -0.00615 D36 0.00471 -0.00003 0.00606 0.00009 0.00619 0.01089 D37 -3.13809 -0.00003 0.00530 -0.00463 0.00066 -3.13743 D38 3.13138 -0.00003 -0.00961 0.00557 -0.00394 3.12744 D39 -0.01142 -0.00003 -0.01037 0.00085 -0.00947 -0.02089 Item Value Threshold Converged? Maximum Force 0.005093 0.002500 NO RMS Force 0.001331 0.001667 YES Maximum Displacement 0.906388 0.010000 NO RMS Displacement 0.253836 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.625390 0.000000 3 O 1.607107 2.477236 0.000000 4 O 1.606808 2.503055 2.515165 0.000000 5 O 1.477673 2.652932 2.616340 2.621758 0.000000 6 O 7.439892 6.271694 8.721527 7.498521 7.680667 7 O 7.189646 6.293621 8.607134 7.493422 7.003385 8 N 6.671560 5.615074 8.024734 6.875496 6.734394 9 C 2.640445 1.396523 3.825095 3.212830 3.215103 10 C 5.231813 4.142390 6.556419 5.508976 5.394229 11 C 3.763785 2.374867 4.780402 3.929082 4.543300 12 C 3.170959 2.439877 4.540724 3.916600 3.079778 13 C 4.513566 3.694265 5.913489 5.044121 4.356837 14 C 4.951657 3.654956 6.101604 5.059330 5.493095 15 H 2.148328 2.985749 0.970568 3.343185 2.674365 16 H 2.145414 3.307571 3.089902 0.970772 2.654403 17 H 3.969085 2.569569 4.698897 3.949797 5.024119 18 H 2.925506 2.685817 4.271778 3.925421 2.373770 19 H 5.871092 4.535205 6.934791 5.827266 6.516168 20 H 5.215713 4.592356 6.644196 5.806922 4.775548 6 7 8 9 10 6 O 0.000000 7 O 2.175041 0.000000 8 N 1.229093 1.229187 0.000000 9 C 4.915720 4.915247 4.220907 0.000000 10 C 2.316516 2.317039 1.472891 2.748024 0.000000 11 C 4.113746 4.713164 3.742120 1.395394 2.397219 12 C 4.718711 4.116756 3.746875 1.397672 2.403424 13 C 3.567792 2.725921 2.471098 2.401983 1.394082 14 C 2.723851 3.567648 2.470295 2.406200 1.394101 15 H 9.187647 8.910057 8.416764 4.279153 6.961594 16 H 7.915140 7.741819 7.233734 3.867233 5.938285 17 H 4.794055 5.683197 4.629092 2.145836 3.392099 18 H 5.682991 4.789318 4.627466 2.153938 3.393608 19 H 2.403394 3.886788 2.667286 3.398757 2.147393 20 H 3.885354 2.403466 2.666075 3.394585 2.145922 11 12 13 14 15 11 C 0.000000 12 C 2.438936 0.000000 13 C 2.802692 1.391752 0.000000 14 C 1.391152 2.812730 2.438421 0.000000 15 H 5.354576 4.798743 6.188910 6.630456 0.000000 16 H 4.650482 4.309048 5.367318 5.650911 3.795782 17 H 1.084119 3.410816 3.886456 2.162181 5.367796 18 H 3.413665 1.082144 2.159079 3.894654 4.360450 19 H 2.163048 3.894633 3.410091 1.082210 7.515393 20 H 3.884728 2.160441 1.082361 3.409190 6.823094 16 17 18 19 20 16 H 0.000000 17 H 4.782042 0.000000 18 H 4.175232 4.293012 0.000000 19 H 6.440200 2.518538 4.976652 0.000000 20 H 6.001745 4.968633 2.510072 4.287329 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.815298 0.177484 0.108181 2 8 0 -1.642703 -0.637183 -0.668498 3 8 0 -4.110251 -0.421455 -0.631524 4 8 0 -2.834880 -0.568233 1.531330 5 8 0 -2.713054 1.651247 0.141123 6 8 0 4.553791 -0.831962 0.280009 7 8 0 4.282582 1.321909 0.145517 8 7 0 3.856214 0.169117 0.132032 9 6 0 -0.291021 -0.386594 -0.422659 10 6 0 2.409682 -0.025857 -0.065298 11 6 0 0.531922 -1.502508 -0.265740 12 6 0 0.224706 0.912423 -0.414523 13 6 0 1.592019 1.091668 -0.226639 14 6 0 1.899552 -1.323124 -0.084875 15 1 0 -4.437818 0.201623 -1.299711 16 1 0 -3.063958 0.059124 2.235846 17 1 0 0.093276 -2.493609 -0.290684 18 1 0 -0.438644 1.759608 -0.529772 19 1 0 2.567962 -2.164711 0.042170 20 1 0 2.030114 2.081265 -0.210031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9609140 0.2668792 0.2503894 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.2051928240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68005249 A.U. after 17 cycles Convg = 0.3639D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008046458 RMS 0.001167590 Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.88D+00 RLast= 7.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00245 0.01861 0.01913 0.01930 0.01961 Eigenvalues --- 0.01987 0.02000 0.02021 0.02024 0.02237 Eigenvalues --- 0.02423 0.03925 0.05136 0.05501 0.11846 Eigenvalues --- 0.13843 0.14267 0.14443 0.15825 0.15997 Eigenvalues --- 0.16001 0.16006 0.16023 0.17347 0.18751 Eigenvalues --- 0.21524 0.21839 0.21998 0.23017 0.24123 Eigenvalues --- 0.24998 0.25004 0.25098 0.36493 0.40129 Eigenvalues --- 0.40292 0.43032 0.43061 0.43792 0.43804 Eigenvalues --- 0.43906 0.44028 0.44202 0.45148 0.57913 Eigenvalues --- 0.63963 0.76678 0.77175 0.81254 0.94531 Eigenvalues --- 0.99860 1.00834 1.20200 1.216721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97356 0.02644 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06115764 RMS(Int)= 0.00120043 Iteration 2 RMS(Cart)= 0.00198357 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07154 -0.00094 0.00013 -0.00758 -0.00744 3.06410 R2 3.03699 -0.00101 0.00035 -0.00965 -0.00930 3.02769 R3 3.03643 0.00074 0.00034 -0.00733 -0.00700 3.02943 R4 2.79240 0.00092 -0.00010 0.00178 0.00168 2.79407 R5 2.63905 -0.00206 0.00003 -0.00688 -0.00685 2.63219 R6 1.83411 0.00112 0.00005 0.00043 0.00048 1.83459 R7 1.83449 0.00131 0.00004 0.00083 0.00087 1.83536 R8 2.32265 0.00279 -0.00010 0.00507 0.00496 2.32761 R9 2.32283 0.00242 -0.00011 0.00479 0.00468 2.32751 R10 2.78336 -0.00179 0.00023 -0.01014 -0.00991 2.77345 R11 2.63691 0.00052 -0.00003 0.00174 0.00171 2.63862 R12 2.64122 0.00073 -0.00009 0.00255 0.00247 2.64368 R13 2.63443 -0.00047 -0.00001 -0.00038 -0.00039 2.63404 R14 2.63447 -0.00017 -0.00001 0.00051 0.00049 2.63496 R15 2.62890 -0.00074 0.00005 -0.00221 -0.00217 2.62673 R16 2.04869 0.00023 -0.00003 0.00081 0.00079 2.04947 R17 2.63003 0.00012 0.00003 -0.00003 0.00000 2.63003 R18 2.04496 0.00057 0.00003 0.00126 0.00129 2.04625 R19 2.04537 0.00041 -0.00002 0.00102 0.00101 2.04637 R20 2.04508 0.00043 -0.00001 0.00102 0.00101 2.04609 A1 1.74627 -0.00133 0.00029 -0.00890 -0.00860 1.73766 A2 1.77155 -0.00003 -0.00006 0.00107 0.00100 1.77255 A3 2.04949 0.00097 -0.00044 0.00903 0.00858 2.05807 A4 1.79762 0.00030 -0.00030 0.00279 0.00249 1.80011 A5 2.02385 0.00024 0.00028 -0.00176 -0.00147 2.02238 A6 2.03082 -0.00033 0.00022 -0.00308 -0.00287 2.02795 A7 2.12258 0.00805 -0.00110 0.05529 0.05418 2.17676 A8 1.92791 0.00001 0.00015 0.00401 0.00417 1.93207 A9 1.92381 0.00047 0.00012 0.00673 0.00685 1.93066 A10 2.17205 0.00191 -0.00000 0.00199 0.00197 2.17402 A11 2.05523 -0.00092 0.00001 -0.00089 -0.00090 2.05433 A12 2.05588 -0.00099 -0.00001 -0.00102 -0.00104 2.05483 A13 2.03434 -0.00225 0.00070 -0.01265 -0.01196 2.02238 A14 2.12344 0.00275 -0.00072 0.01530 0.01458 2.13802 A15 2.12351 -0.00051 0.00003 -0.00272 -0.00267 2.12084 A16 2.07764 -0.00000 -0.00002 0.00094 0.00092 2.07855 A17 2.07651 -0.00006 -0.00002 0.00088 0.00087 2.07738 A18 2.12904 0.00006 0.00004 -0.00182 -0.00179 2.12725 A19 2.08436 0.00027 -0.00008 0.00199 0.00190 2.08626 A20 2.08276 -0.00017 0.00006 -0.00147 -0.00142 2.08134 A21 2.11606 -0.00009 0.00002 -0.00049 -0.00048 2.11558 A22 2.07487 -0.00011 0.00009 -0.00021 -0.00015 2.07472 A23 2.09533 0.00015 -0.00013 0.00090 0.00071 2.09604 A24 2.11272 -0.00003 0.00004 -0.00031 -0.00032 2.11240 A25 2.08129 0.00015 -0.00011 0.00202 0.00192 2.08321 A26 2.08718 -0.00020 0.00005 -0.00236 -0.00232 2.08486 A27 2.11469 0.00004 0.00006 0.00032 0.00037 2.11506 A28 2.07322 0.00013 0.00004 0.00075 0.00078 2.07400 A29 2.08977 -0.00020 0.00000 -0.00206 -0.00205 2.08772 A30 2.12020 0.00007 -0.00004 0.00131 0.00127 2.12147 D1 3.06858 0.00084 0.00172 0.01804 0.01975 3.08833 D2 -1.37130 0.00080 0.00146 0.01890 0.02036 -1.35095 D3 0.86320 0.00098 0.00140 0.02175 0.02317 0.88638 D4 -1.76193 -0.00016 0.00608 -0.02289 -0.01682 -1.77875 D5 2.69907 0.00018 0.00614 -0.02217 -0.01603 2.68304 D6 0.46065 0.00021 0.00592 -0.01921 -0.01329 0.44736 D7 2.56731 0.00116 0.00471 -0.00338 0.00133 2.56864 D8 -1.91321 -0.00018 0.00493 -0.01177 -0.00685 -1.92006 D9 0.32084 0.00015 0.00519 -0.01390 -0.00871 0.31214 D10 2.35536 -0.00022 -0.01133 0.05500 0.04367 2.39904 D11 -0.85143 -0.00024 -0.01106 0.05377 0.04270 -0.80872 D12 3.13395 0.00045 -0.00025 0.00945 0.00920 -3.14003 D13 -0.00749 0.00039 -0.00019 0.00597 0.00578 -0.00171 D14 -0.00023 -0.00035 0.00003 -0.00166 -0.00163 -0.00185 D15 3.14151 -0.00041 0.00009 -0.00514 -0.00505 3.13646 D16 3.08612 0.00008 -0.00002 0.00147 0.00145 3.08757 D17 -0.05169 -0.00003 0.00002 -0.00479 -0.00476 -0.05645 D18 0.00973 -0.00004 -0.00026 0.00198 0.00172 0.01144 D19 -3.12808 -0.00015 -0.00022 -0.00428 -0.00450 -3.13258 D20 -3.08847 0.00014 0.00001 0.00159 0.00160 -3.08687 D21 0.07791 -0.00027 -0.00025 -0.01573 -0.01598 0.06193 D22 -0.01540 0.00006 0.00031 -0.00003 0.00028 -0.01512 D23 -3.13220 -0.00034 0.00005 -0.01734 -0.01730 3.13368 D24 3.14065 -0.00006 0.00003 -0.00284 -0.00281 3.13784 D25 0.00569 0.00001 -0.00012 0.00100 0.00088 0.00657 D26 -0.00110 0.00000 -0.00004 0.00076 0.00072 -0.00038 D27 -3.13606 0.00007 -0.00018 0.00459 0.00441 -3.13165 D28 3.13680 0.00008 0.00003 0.00475 0.00478 3.14159 D29 -0.00217 0.00009 -0.00001 0.00437 0.00437 0.00219 D30 -0.00464 0.00002 0.00009 0.00117 0.00126 -0.00338 D31 3.13957 0.00003 0.00005 0.00079 0.00084 3.14041 D32 0.00037 -0.00001 0.00005 -0.00250 -0.00245 -0.00208 D33 3.13930 -0.00001 0.00009 -0.00212 -0.00203 3.13727 D34 3.13810 0.00011 0.00001 0.00388 0.00390 -3.14119 D35 -0.00615 0.00010 0.00005 0.00426 0.00432 -0.00184 D36 0.01089 -0.00004 -0.00016 -0.00130 -0.00146 0.00944 D37 -3.13743 -0.00011 -0.00002 -0.00521 -0.00522 3.14053 D38 3.12744 0.00037 0.00010 0.01621 0.01631 -3.13944 D39 -0.02089 0.00030 0.00025 0.01230 0.01255 -0.00834 Item Value Threshold Converged? Maximum Force 0.008046 0.002500 NO RMS Force 0.001168 0.001667 YES Maximum Displacement 0.180900 0.010000 NO RMS Displacement 0.061832 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621452 0.000000 3 O 1.602186 2.461521 0.000000 4 O 1.603106 2.498161 2.510897 0.000000 5 O 1.478560 2.657120 2.611644 2.616977 0.000000 6 O 7.495691 6.262099 8.710117 7.564640 7.819009 7 O 7.255024 6.290467 8.634417 7.542329 7.155143 8 N 6.730013 5.608073 8.031149 6.929407 6.875659 9 C 2.672445 1.392897 3.821879 3.237140 3.283331 10 C 5.290126 4.140765 6.565411 5.560906 5.526857 11 C 3.792321 2.363742 4.742986 3.980505 4.617054 12 C 3.226456 2.447708 4.584344 3.932875 3.193573 13 C 4.576434 3.697791 5.951846 5.076930 4.494707 14 C 4.993984 3.645929 6.076193 5.117860 5.598275 15 H 2.146880 2.980872 0.970823 3.337569 2.669658 16 H 2.147048 3.306022 3.092616 0.971231 2.653180 17 H 3.977572 2.553373 4.626998 4.001320 5.068752 18 H 2.986718 2.701604 4.351518 3.928810 2.490229 19 H 5.910320 4.524748 6.894344 5.894313 6.619665 20 H 5.285662 4.599604 6.703147 5.836555 4.926148 6 7 8 9 10 6 O 0.000000 7 O 2.180686 0.000000 8 N 1.231721 1.231665 0.000000 9 C 4.914127 4.913397 4.218361 0.000000 10 C 2.313437 2.313741 1.467648 2.750714 0.000000 11 C 4.108687 4.709770 3.737046 1.396299 2.397009 12 C 4.716921 4.112467 3.743069 1.398977 2.404600 13 C 3.566081 2.721545 2.467025 2.403005 1.393875 14 C 2.719865 3.566134 2.466586 2.407328 1.394359 15 H 9.193850 8.966327 8.446325 4.290837 6.992086 16 H 8.030286 7.833257 7.331708 3.907948 6.027840 17 H 4.788451 5.680448 4.624393 2.146118 3.392079 18 H 5.681763 4.784143 4.623851 2.156109 3.394960 19 H 2.397192 3.885625 2.663600 3.400644 2.146814 20 H 3.883686 2.396544 2.661711 3.396360 2.144754 11 12 13 14 15 11 C 0.000000 12 C 2.439046 0.000000 13 C 2.801091 1.391754 0.000000 14 C 1.390005 2.812849 2.437256 0.000000 15 H 5.325229 4.870597 6.256744 6.617312 0.000000 16 H 4.728171 4.342733 5.429363 5.746175 3.794847 17 H 1.084535 3.411325 3.885287 2.161207 5.296944 18 H 3.415189 1.082826 2.159460 3.895535 4.476399 19 H 2.163213 3.895260 3.408938 1.082745 7.483327 20 H 3.883608 2.161108 1.082893 3.407985 6.918047 16 17 18 19 20 16 H 0.000000 17 H 4.856324 0.000000 18 H 4.185371 4.295128 0.000000 19 H 6.548137 2.518611 4.978036 0.000000 20 H 6.059797 4.967952 2.510688 4.285611 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.849481 0.173967 0.091381 2 8 0 -1.624100 -0.622302 -0.611117 3 8 0 -4.083740 -0.532763 -0.646275 4 8 0 -2.868891 -0.489252 1.550735 5 8 0 -2.831122 1.651726 0.046289 6 8 0 4.574372 -0.849092 0.249920 7 8 0 4.315518 1.312749 0.128135 8 7 0 3.880449 0.160500 0.122128 9 6 0 -0.274783 -0.363788 -0.381604 10 6 0 2.434985 -0.022854 -0.053959 11 6 0 0.544674 -1.485198 -0.238144 12 6 0 0.251713 0.932320 -0.375005 13 6 0 1.622607 1.099942 -0.203156 14 6 0 1.914222 -1.316202 -0.071136 15 1 0 -4.435929 0.037458 -1.348634 16 1 0 -3.145338 0.160174 2.217903 17 1 0 0.098489 -2.473519 -0.256998 18 1 0 -0.404206 1.785422 -0.495416 19 1 0 2.579253 -2.162433 0.047037 20 1 0 2.070005 2.086040 -0.192985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9770201 0.2630284 0.2468212 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.6968008409 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68025977 A.U. after 13 cycles Convg = 0.6033D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004037471 RMS 0.000904733 Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.09D-01 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00252 0.01858 0.01914 0.01930 0.01961 Eigenvalues --- 0.01965 0.01989 0.02011 0.02023 0.02238 Eigenvalues --- 0.02422 0.03474 0.05039 0.05485 0.11890 Eigenvalues --- 0.14046 0.14363 0.15088 0.15866 0.15999 Eigenvalues --- 0.16001 0.16015 0.16026 0.17363 0.21167 Eigenvalues --- 0.21546 0.21861 0.22026 0.23102 0.24101 Eigenvalues --- 0.25000 0.25004 0.31050 0.36207 0.40118 Eigenvalues --- 0.40878 0.43015 0.43107 0.43780 0.43805 Eigenvalues --- 0.43903 0.44004 0.44555 0.45081 0.57778 Eigenvalues --- 0.64269 0.76261 0.77087 0.81999 0.95382 Eigenvalues --- 0.99861 1.00868 1.20492 1.218621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73398 0.20055 0.06547 Cosine: 0.995 > 0.840 Length: 1.014 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01824001 RMS(Int)= 0.00010364 Iteration 2 RMS(Cart)= 0.00021192 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06410 -0.00115 0.00231 -0.00241 -0.00010 3.06400 R2 3.02769 0.00236 0.00335 -0.00008 0.00327 3.03096 R3 3.02943 0.00312 0.00270 0.00133 0.00403 3.03346 R4 2.79407 -0.00009 -0.00069 0.00038 -0.00031 2.79376 R5 2.63219 -0.00404 0.00189 -0.00566 -0.00377 2.62842 R6 1.83459 0.00067 -0.00000 0.00111 0.00111 1.83570 R7 1.83536 0.00059 -0.00013 0.00115 0.00103 1.83639 R8 2.32761 -0.00061 -0.00157 0.00116 -0.00041 2.32720 R9 2.32751 -0.00074 -0.00152 0.00096 -0.00056 2.32695 R10 2.77345 0.00042 0.00321 -0.00178 0.00142 2.77488 R11 2.63862 0.00029 -0.00053 0.00097 0.00045 2.63907 R12 2.64368 -0.00129 -0.00089 -0.00150 -0.00238 2.64130 R13 2.63404 0.00013 0.00009 -0.00001 0.00008 2.63412 R14 2.63496 0.00045 -0.00016 0.00087 0.00071 2.63567 R15 2.62673 -0.00022 0.00070 -0.00103 -0.00033 2.62640 R16 2.04947 -0.00009 -0.00028 0.00014 -0.00014 2.04933 R17 2.63003 -0.00017 0.00006 -0.00026 -0.00020 2.62983 R18 2.04625 0.00070 -0.00026 0.00174 0.00148 2.04772 R19 2.04637 0.00003 -0.00031 0.00045 0.00014 2.04651 R20 2.04609 0.00003 -0.00030 0.00047 0.00017 2.04627 A1 1.73766 0.00047 0.00302 -0.00132 0.00170 1.73936 A2 1.77255 -0.00019 -0.00043 -0.00152 -0.00195 1.77060 A3 2.05807 -0.00132 -0.00337 -0.00319 -0.00656 2.05151 A4 1.80011 0.00004 -0.00142 0.00162 0.00019 1.80030 A5 2.02238 0.00080 0.00109 0.00398 0.00506 2.02743 A6 2.02795 0.00025 0.00130 0.00020 0.00149 2.02944 A7 2.17676 -0.00364 -0.01715 0.00589 -0.01126 2.16550 A8 1.93207 -0.00026 -0.00073 -0.00049 -0.00122 1.93085 A9 1.93066 -0.00031 -0.00152 0.00031 -0.00121 1.92945 A10 2.17402 0.00042 -0.00053 0.00245 0.00193 2.17595 A11 2.05433 -0.00023 0.00026 -0.00124 -0.00098 2.05335 A12 2.05483 -0.00019 0.00026 -0.00121 -0.00095 2.05388 A13 2.02238 0.00217 0.00491 0.00294 0.00783 2.03021 A14 2.13802 -0.00288 -0.00565 -0.00371 -0.00938 2.12864 A15 2.12084 0.00073 0.00079 0.00139 0.00216 2.12300 A16 2.07855 -0.00007 -0.00030 -0.00018 -0.00048 2.07808 A17 2.07738 0.00005 -0.00027 0.00015 -0.00012 2.07726 A18 2.12725 0.00003 0.00057 0.00003 0.00060 2.12785 A19 2.08626 -0.00049 -0.00071 -0.00107 -0.00178 2.08448 A20 2.08134 0.00014 0.00052 -0.00014 0.00039 2.08173 A21 2.11558 0.00035 0.00018 0.00120 0.00139 2.11697 A22 2.07472 -0.00005 0.00026 -0.00044 -0.00018 2.07455 A23 2.09604 -0.00023 -0.00051 -0.00083 -0.00134 2.09470 A24 2.11240 0.00028 0.00019 0.00133 0.00153 2.11393 A25 2.08321 -0.00014 -0.00079 -0.00003 -0.00083 2.08239 A26 2.08486 0.00016 0.00074 -0.00010 0.00064 2.08550 A27 2.11506 -0.00002 0.00006 0.00015 0.00021 2.11527 A28 2.07400 -0.00008 -0.00012 0.00021 0.00009 2.07409 A29 2.08772 0.00009 0.00055 -0.00049 0.00006 2.08778 A30 2.12147 -0.00001 -0.00044 0.00028 -0.00015 2.12131 D1 3.08833 0.00055 -0.00099 0.01412 0.01313 3.10146 D2 -1.35095 0.00067 -0.00179 0.01511 0.01332 -1.33762 D3 0.88638 -0.00005 -0.00269 0.01196 0.00927 0.89565 D4 -1.77875 0.00032 0.01953 0.00133 0.02087 -1.75788 D5 2.68304 0.00038 0.01947 0.00292 0.02240 2.70544 D6 0.44736 -0.00052 0.01818 -0.00132 0.01685 0.46421 D7 2.56864 -0.00034 0.01132 0.00658 0.01790 2.58654 D8 -1.92006 0.00011 0.01402 0.00518 0.01920 -1.90086 D9 0.31214 0.00136 0.01518 0.01181 0.02698 0.33912 D10 2.39904 0.00057 -0.03968 0.01349 -0.02618 2.37286 D11 -0.80872 0.00093 -0.03876 0.02410 -0.01466 -0.82339 D12 -3.14003 -0.00022 -0.00307 0.00188 -0.00119 -3.14122 D13 -0.00171 -0.00017 -0.00201 0.00207 0.00006 -0.00165 D14 -0.00185 0.00020 0.00051 -0.00020 0.00030 -0.00155 D15 3.13646 0.00024 0.00157 -0.00001 0.00155 3.13802 D16 3.08757 0.00002 -0.00043 0.00301 0.00262 3.09019 D17 -0.05645 0.00009 0.00133 0.00293 0.00429 -0.05216 D18 0.01144 -0.00019 -0.00110 -0.00728 -0.00839 0.00306 D19 -3.13258 -0.00012 0.00066 -0.00735 -0.00671 -3.13930 D20 -3.08687 -0.00024 -0.00039 -0.00400 -0.00436 -3.09123 D21 0.06193 -0.00027 0.00362 -0.01231 -0.00865 0.05328 D22 -0.01512 0.00019 0.00070 0.00724 0.00795 -0.00717 D23 3.13368 0.00016 0.00472 -0.00107 0.00366 3.13734 D24 3.13784 0.00002 0.00081 -0.00096 -0.00016 3.13769 D25 0.00657 -0.00008 -0.00053 -0.00290 -0.00342 0.00314 D26 -0.00038 -0.00003 -0.00028 -0.00116 -0.00144 -0.00182 D27 -3.13165 -0.00013 -0.00162 -0.00310 -0.00471 -3.13636 D28 3.14159 -0.00002 -0.00120 0.00097 -0.00023 3.14136 D29 0.00219 -0.00001 -0.00118 0.00186 0.00068 0.00287 D30 -0.00338 0.00003 -0.00011 0.00117 0.00105 -0.00232 D31 3.14041 0.00004 -0.00009 0.00206 0.00196 -3.14081 D32 -0.00208 0.00009 0.00078 0.00300 0.00378 0.00170 D33 3.13727 0.00008 0.00077 0.00209 0.00285 3.14013 D34 -3.14119 0.00001 -0.00101 0.00307 0.00208 -3.13911 D35 -0.00184 -0.00000 -0.00102 0.00216 0.00115 -0.00069 D36 0.00944 -0.00008 -0.00002 -0.00299 -0.00299 0.00644 D37 3.14053 0.00002 0.00135 -0.00101 0.00033 3.14086 D38 -3.13944 -0.00005 -0.00408 0.00540 0.00134 -3.13810 D39 -0.00834 0.00005 -0.00272 0.00737 0.00466 -0.00368 Item Value Threshold Converged? Maximum Force 0.004037 0.002500 NO RMS Force 0.000905 0.001667 YES Maximum Displacement 0.055537 0.010000 NO RMS Displacement 0.018244 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.621400 0.000000 3 O 1.603917 2.464564 0.000000 4 O 1.605237 2.497777 2.514115 0.000000 5 O 1.478395 2.651692 2.617116 2.619884 0.000000 6 O 7.474335 6.260942 8.706918 7.520128 7.779799 7 O 7.229523 6.284663 8.623059 7.500628 7.109795 8 N 6.708015 5.605623 8.025162 6.888031 6.835286 9 C 2.662816 1.390903 3.820411 3.218609 3.266616 10 C 5.269073 4.137499 6.559314 5.522088 5.489671 11 C 3.782243 2.368031 4.747259 3.949627 4.598407 12 C 3.206497 2.438537 4.572039 3.908697 3.160945 13 C 4.553816 3.690935 5.940235 5.044107 4.455197 14 C 4.978244 3.647368 6.077160 5.079723 5.569639 15 H 2.148039 2.973608 0.971410 3.344901 2.679493 16 H 2.148543 3.309949 3.087133 0.971774 2.659834 17 H 3.972964 2.561926 4.637659 3.973143 5.057518 18 H 2.965082 2.687582 4.330777 3.913191 2.455433 19 H 5.896027 4.528470 6.898818 5.854291 6.592005 20 H 5.260614 4.591211 6.687554 5.803321 4.882117 6 7 8 9 10 6 O 0.000000 7 O 2.181336 0.000000 8 N 1.231501 1.231370 0.000000 9 C 4.912049 4.911029 4.217180 0.000000 10 C 2.313243 2.313503 1.468401 2.748780 0.000000 11 C 4.108145 4.709766 3.737856 1.396536 2.397245 12 C 4.716099 4.111370 3.743112 1.397715 2.403964 13 C 3.565809 2.720571 2.467372 2.401700 1.393918 14 C 2.719490 3.566292 2.467475 2.406132 1.394736 15 H 9.186653 8.950131 8.435791 4.282760 6.981188 16 H 7.986660 7.794206 7.292665 3.897671 5.993061 17 H 4.788852 5.681000 4.625857 2.146509 3.392768 18 H 5.682567 4.785008 4.625600 2.154808 3.395791 19 H 2.396804 3.885976 2.664378 3.399849 2.147268 20 H 3.883944 2.395860 2.662305 3.395158 2.145247 11 12 13 14 15 11 C 0.000000 12 C 2.439624 0.000000 13 C 2.802223 1.391647 0.000000 14 C 1.389831 2.812752 2.438029 0.000000 15 H 5.324693 4.852170 6.239581 6.613928 0.000000 16 H 4.702462 4.327057 5.402532 5.711480 3.797800 17 H 1.084458 3.411436 3.886314 2.161814 5.303090 18 H 3.415659 1.083609 2.160933 3.896187 4.448155 19 H 2.163040 3.895248 3.409663 1.082837 7.484017 20 H 3.884830 2.161196 1.082966 3.408992 6.896922 16 17 18 19 20 16 H 0.000000 17 H 4.831343 0.000000 18 H 4.180126 4.294605 0.000000 19 H 6.509513 2.519589 4.978785 0.000000 20 H 6.032007 4.969079 2.512628 4.286598 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.838116 0.176457 0.096496 2 8 0 -1.628724 -0.619899 -0.632973 3 8 0 -4.091037 -0.514698 -0.628102 4 8 0 -2.836227 -0.503829 1.550454 5 8 0 -2.800592 1.654043 0.065156 6 8 0 4.564279 -0.845241 0.258835 7 8 0 4.300857 1.316498 0.133462 8 7 0 3.869820 0.163058 0.125968 9 6 0 -0.280095 -0.370955 -0.400950 10 6 0 2.424908 -0.023973 -0.056923 11 6 0 0.538989 -1.491578 -0.247272 12 6 0 0.241585 0.925700 -0.388987 13 6 0 1.611057 1.097202 -0.210620 14 6 0 1.907153 -1.318933 -0.074212 15 1 0 -4.438463 0.058237 -1.331435 16 1 0 -3.113604 0.136320 2.226927 17 1 0 0.093743 -2.480264 -0.264716 18 1 0 -0.417708 1.776454 -0.514524 19 1 0 2.573515 -2.163450 0.049431 20 1 0 2.055491 2.084660 -0.195785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700922 0.2647167 0.2483560 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8254015014 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68037478 A.U. after 12 cycles Convg = 0.3809D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001638788 RMS 0.000327392 Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 6.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00279 0.01807 0.01867 0.01915 0.01938 Eigenvalues --- 0.01964 0.01989 0.02009 0.02023 0.02161 Eigenvalues --- 0.02425 0.02590 0.04992 0.05455 0.11892 Eigenvalues --- 0.14280 0.14572 0.14863 0.15858 0.15999 Eigenvalues --- 0.16003 0.16011 0.16043 0.17369 0.21037 Eigenvalues --- 0.21430 0.21940 0.21992 0.23111 0.24172 Eigenvalues --- 0.25000 0.25005 0.30463 0.36554 0.40120 Eigenvalues --- 0.40954 0.43005 0.43136 0.43790 0.43812 Eigenvalues --- 0.43903 0.44002 0.44986 0.45332 0.58894 Eigenvalues --- 0.64316 0.70596 0.77059 0.80035 0.91685 Eigenvalues --- 0.99842 1.00855 1.20431 1.218771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.53092 -0.43723 -0.03077 -0.06292 Cosine: 0.986 > 0.500 Length: 1.083 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03722819 RMS(Int)= 0.00044400 Iteration 2 RMS(Cart)= 0.00064758 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06400 -0.00041 -0.00107 -0.00090 -0.00197 3.06203 R2 3.03096 0.00109 0.00003 0.00110 0.00113 3.03209 R3 3.03346 0.00164 0.00068 0.00220 0.00287 3.03633 R4 2.79376 -0.00006 0.00022 0.00014 0.00036 2.79413 R5 2.62842 -0.00158 -0.00271 -0.00325 -0.00596 2.62247 R6 1.83570 0.00026 0.00051 0.00069 0.00120 1.83690 R7 1.83639 0.00018 0.00053 0.00057 0.00110 1.83749 R8 2.32720 -0.00041 0.00049 0.00001 0.00050 2.32770 R9 2.32695 -0.00049 0.00040 -0.00013 0.00027 2.32722 R10 2.77488 0.00026 -0.00072 -0.00015 -0.00088 2.77400 R11 2.63907 0.00002 0.00047 0.00018 0.00064 2.63971 R12 2.64130 0.00015 -0.00081 0.00111 0.00030 2.64160 R13 2.63412 -0.00002 0.00002 -0.00029 -0.00026 2.63386 R14 2.63567 0.00008 0.00045 0.00010 0.00055 2.63622 R15 2.62640 0.00001 -0.00049 -0.00018 -0.00067 2.62573 R16 2.04933 -0.00004 0.00006 0.00005 0.00011 2.04944 R17 2.62983 0.00006 -0.00017 0.00030 0.00013 2.62997 R18 2.04772 -0.00001 0.00083 0.00005 0.00088 2.04860 R19 2.04651 -0.00003 0.00021 0.00008 0.00029 2.04680 R20 2.04627 -0.00003 0.00021 0.00009 0.00030 2.04657 A1 1.73936 0.00028 -0.00061 0.00087 0.00027 1.73963 A2 1.77060 -0.00004 -0.00079 -0.00016 -0.00095 1.76965 A3 2.05151 -0.00020 -0.00163 0.00010 -0.00153 2.04998 A4 1.80030 -0.00012 0.00106 -0.00081 0.00025 1.80055 A5 2.02743 -0.00004 0.00188 -0.00072 0.00116 2.02860 A6 2.02944 0.00015 0.00001 0.00069 0.00069 2.03013 A7 2.16550 -0.00073 0.00173 0.00180 0.00353 2.16903 A8 1.93085 -0.00003 -0.00062 -0.00014 -0.00076 1.93009 A9 1.92945 -0.00015 -0.00029 -0.00096 -0.00125 1.92820 A10 2.17595 -0.00024 0.00121 -0.00037 0.00083 2.17678 A11 2.05335 0.00009 -0.00062 0.00004 -0.00058 2.05277 A12 2.05388 0.00015 -0.00058 0.00034 -0.00025 2.05363 A13 2.03021 0.00018 0.00138 -0.00128 0.00009 2.03030 A14 2.12864 -0.00008 -0.00191 0.00219 0.00027 2.12891 A15 2.12300 -0.00011 0.00082 -0.00121 -0.00040 2.12260 A16 2.07808 0.00007 -0.00011 0.00054 0.00043 2.07850 A17 2.07726 -0.00002 0.00005 -0.00010 -0.00004 2.07722 A18 2.12785 -0.00006 0.00006 -0.00044 -0.00038 2.12746 A19 2.08448 -0.00001 -0.00057 0.00028 -0.00029 2.08419 A20 2.08173 -0.00003 -0.00007 -0.00049 -0.00055 2.08118 A21 2.11697 0.00004 0.00064 0.00021 0.00085 2.11782 A22 2.07455 0.00010 -0.00032 0.00080 0.00048 2.07502 A23 2.09470 -0.00009 -0.00033 -0.00055 -0.00089 2.09381 A24 2.11393 -0.00002 0.00068 -0.00025 0.00042 2.11435 A25 2.08239 -0.00004 0.00001 -0.00015 -0.00014 2.08224 A26 2.08550 0.00003 0.00001 -0.00003 -0.00002 2.08549 A27 2.11527 0.00001 -0.00001 0.00018 0.00017 2.11544 A28 2.07409 0.00011 0.00003 0.00070 0.00073 2.07482 A29 2.08778 -0.00004 -0.00017 -0.00047 -0.00063 2.08715 A30 2.12131 -0.00006 0.00013 -0.00024 -0.00011 2.12121 D1 3.10146 0.00047 0.00472 0.01442 0.01914 3.12060 D2 -1.33762 0.00041 0.00550 0.01375 0.01924 -1.31838 D3 0.89565 0.00043 0.00375 0.01460 0.01835 0.91400 D4 -1.75788 0.00005 -0.00497 -0.00181 -0.00678 -1.76466 D5 2.70544 0.00004 -0.00423 -0.00170 -0.00592 2.69951 D6 0.46421 -0.00002 -0.00638 -0.00145 -0.00782 0.45638 D7 2.58654 0.00017 -0.00159 0.00764 0.00605 2.59260 D8 -1.90086 0.00042 -0.00217 0.00831 0.00614 -1.89473 D9 0.33912 0.00037 0.00115 0.00718 0.00834 0.34745 D10 2.37286 0.00053 0.01716 0.02866 0.04583 2.41869 D11 -0.82339 0.00046 0.02255 0.02249 0.04504 -0.77834 D12 -3.14122 -0.00010 0.00083 0.00081 0.00164 -3.13958 D13 -0.00165 -0.00010 0.00103 0.00020 0.00122 -0.00043 D14 -0.00155 0.00013 -0.00006 0.00211 0.00205 0.00050 D15 3.13802 0.00014 0.00014 0.00150 0.00163 3.13965 D16 3.09019 -0.00004 0.00157 -0.00291 -0.00131 3.08888 D17 -0.05216 -0.00002 0.00178 -0.00285 -0.00106 -0.05322 D18 0.00306 0.00003 -0.00367 0.00313 -0.00055 0.00251 D19 -3.13930 0.00005 -0.00347 0.00318 -0.00029 -3.13959 D20 -3.09123 0.00002 -0.00220 0.00230 0.00012 -3.09111 D21 0.05328 0.00007 -0.00549 0.00395 -0.00152 0.05176 D22 -0.00717 -0.00005 0.00350 -0.00419 -0.00069 -0.00787 D23 3.13734 -0.00000 0.00021 -0.00254 -0.00234 3.13500 D24 3.13769 0.00001 -0.00041 0.00033 -0.00008 3.13761 D25 0.00314 -0.00000 -0.00145 0.00003 -0.00143 0.00172 D26 -0.00182 0.00001 -0.00061 0.00097 0.00035 -0.00147 D27 -3.13636 -0.00000 -0.00166 0.00066 -0.00100 -3.13736 D28 3.14136 -0.00002 0.00025 -0.00141 -0.00116 3.14020 D29 0.00287 -0.00002 0.00079 -0.00057 0.00022 0.00309 D30 -0.00232 -0.00002 0.00046 -0.00204 -0.00159 -0.00391 D31 -3.14081 -0.00001 0.00099 -0.00120 -0.00021 -3.14101 D32 0.00170 0.00000 0.00165 0.00000 0.00166 0.00336 D33 3.14013 -0.00001 0.00110 -0.00086 0.00025 3.14037 D34 -3.13911 -0.00001 0.00144 -0.00005 0.00139 -3.13772 D35 -0.00069 -0.00002 0.00089 -0.00091 -0.00002 -0.00071 D36 0.00644 0.00003 -0.00134 0.00212 0.00079 0.00723 D37 3.14086 0.00004 -0.00027 0.00243 0.00216 -3.14017 D38 -3.13810 -0.00002 0.00199 0.00045 0.00245 -3.13565 D39 -0.00368 -0.00001 0.00305 0.00076 0.00382 0.00013 Item Value Threshold Converged? Maximum Force 0.001639 0.002500 YES RMS Force 0.000327 0.001667 YES Maximum Displacement 0.128443 0.010000 NO RMS Displacement 0.037377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620358 0.000000 3 O 1.604512 2.464500 0.000000 4 O 1.606758 2.497175 2.516020 0.000000 5 O 1.478588 2.649722 2.618736 2.621915 0.000000 6 O 7.480026 6.257100 8.704061 7.522699 7.796844 7 O 7.223792 6.281754 8.623023 7.467360 7.116126 8 N 6.708318 5.602482 8.023958 6.873078 6.847271 9 C 2.661619 1.387749 3.818461 3.207570 3.272297 10 C 5.269544 4.134827 6.558412 5.508234 5.500844 11 C 3.794706 2.365711 4.743892 3.975522 4.615753 12 C 3.191081 2.436100 4.572897 3.859163 3.154636 13 C 4.543575 3.688457 5.940953 5.001563 4.455626 14 C 4.987780 3.644236 6.074023 5.095727 5.587282 15 H 2.148519 2.976844 0.972045 3.346013 2.679435 16 H 2.149489 3.310720 3.086026 0.972356 2.662484 17 H 3.993315 2.560144 4.632169 4.028389 5.078615 18 H 2.935452 2.685415 4.332842 3.837456 2.427979 19 H 5.910663 4.525808 6.895212 5.886063 6.614118 20 H 5.244794 4.589044 6.689348 5.744846 4.876319 6 7 8 9 10 6 O 0.000000 7 O 2.182175 0.000000 8 N 1.231766 1.231513 0.000000 9 C 4.911392 4.911224 4.217207 0.000000 10 C 2.312650 2.313039 1.467937 2.749270 0.000000 11 C 4.106930 4.709752 3.737610 1.396876 2.397708 12 C 4.715393 4.111178 3.742777 1.397872 2.403805 13 C 3.565509 2.720318 2.467158 2.402234 1.393778 14 C 2.718590 3.566210 2.467289 2.405914 1.395027 15 H 9.189739 8.965352 8.444973 4.288406 6.990005 16 H 8.001632 7.763524 7.285489 3.892365 5.986665 17 H 4.787913 5.681246 4.625932 2.146523 3.393504 18 H 5.682689 4.785633 4.626044 2.154790 3.396232 19 H 2.395141 3.885522 2.663768 3.399851 2.147273 20 H 3.884244 2.395785 2.662431 3.395811 2.145236 11 12 13 14 15 11 C 0.000000 12 C 2.439789 0.000000 13 C 2.802695 1.391718 0.000000 14 C 1.389475 2.812170 2.437900 0.000000 15 H 5.320906 4.870563 6.256876 6.612965 0.000000 16 H 4.738813 4.275921 5.359872 5.739888 3.794582 17 H 1.084519 3.411495 3.886834 2.162049 5.289668 18 H 3.415988 1.084074 2.161637 3.896051 4.474969 19 H 2.162789 3.894816 3.409472 1.082996 7.478807 20 H 3.885459 2.161489 1.083119 3.409114 6.919836 16 17 18 19 20 16 H 0.000000 17 H 4.897391 0.000000 18 H 4.092771 4.294626 0.000000 19 H 6.556865 2.520037 4.978805 0.000000 20 H 5.967551 4.969759 2.513564 4.286587 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.838919 0.179732 0.084036 2 8 0 -1.626100 -0.647845 -0.601346 3 8 0 -4.089239 -0.566826 -0.589618 4 8 0 -2.821683 -0.410946 1.578182 5 8 0 -2.813809 1.652997 -0.038764 6 8 0 4.570350 -0.833554 0.247673 7 8 0 4.293043 1.327272 0.121905 8 7 0 3.869305 0.170959 0.118298 9 6 0 -0.280668 -0.390341 -0.379195 10 6 0 2.424820 -0.025039 -0.054582 11 6 0 0.546728 -1.505538 -0.227488 12 6 0 0.233460 0.909544 -0.375160 13 6 0 1.602986 1.090413 -0.206155 14 6 0 1.914635 -1.323382 -0.065345 15 1 0 -4.449436 -0.037909 -1.321312 16 1 0 -3.107323 0.266115 2.214951 17 1 0 0.107014 -2.496858 -0.238303 18 1 0 -0.432480 1.755630 -0.501174 19 1 0 2.587450 -2.163276 0.056225 20 1 0 2.041164 2.080887 -0.195725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720571 0.2648946 0.2483357 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0252799852 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68043122 A.U. after 13 cycles Convg = 0.3035D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000775296 RMS 0.000253971 Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 7.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00294 0.00962 0.01863 0.01915 0.01938 Eigenvalues --- 0.01966 0.01989 0.02021 0.02042 0.02082 Eigenvalues --- 0.02426 0.02455 0.04968 0.05454 0.11890 Eigenvalues --- 0.14298 0.14588 0.15054 0.15902 0.15999 Eigenvalues --- 0.16004 0.16017 0.16116 0.17389 0.21239 Eigenvalues --- 0.21764 0.21974 0.22055 0.23132 0.24215 Eigenvalues --- 0.25000 0.25024 0.31236 0.37143 0.40124 Eigenvalues --- 0.40918 0.43052 0.43135 0.43802 0.43889 Eigenvalues --- 0.43909 0.44040 0.44986 0.45886 0.60472 Eigenvalues --- 0.64386 0.77052 0.78326 0.82912 0.91975 Eigenvalues --- 0.99849 1.01251 1.20832 1.242951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31219 -0.65810 0.24736 0.10603 -0.97435 DIIS coeff's: 1.29069 -0.32381 Cosine: 0.545 > 0.500 Length: 1.403 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03358041 RMS(Int)= 0.00039379 Iteration 2 RMS(Cart)= 0.00065134 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06203 0.00039 0.00088 -0.00053 0.00035 3.06239 R2 3.03209 0.00056 0.00264 -0.00019 0.00245 3.03454 R3 3.03633 0.00072 0.00280 0.00020 0.00299 3.03933 R4 2.79413 -0.00027 -0.00037 -0.00033 -0.00070 2.79343 R5 2.62247 0.00054 -0.00038 -0.00030 -0.00068 2.62179 R6 1.83690 -0.00029 0.00104 -0.00080 0.00024 1.83714 R7 1.83749 -0.00032 0.00091 -0.00076 0.00015 1.83763 R8 2.32770 -0.00071 -0.00033 -0.00029 -0.00062 2.32708 R9 2.32722 -0.00067 -0.00044 -0.00027 -0.00071 2.32652 R10 2.77400 0.00044 0.00152 -0.00037 0.00116 2.77515 R11 2.63971 -0.00002 0.00000 0.00011 0.00012 2.63983 R12 2.64160 0.00038 0.00005 0.00016 0.00021 2.64181 R13 2.63386 0.00004 0.00004 -0.00009 -0.00006 2.63380 R14 2.63622 -0.00011 -0.00000 -0.00033 -0.00033 2.63589 R15 2.62573 0.00014 -0.00037 0.00060 0.00023 2.62596 R16 2.04944 -0.00006 0.00006 -0.00023 -0.00017 2.04928 R17 2.62997 -0.00000 -0.00044 0.00038 -0.00006 2.62990 R18 2.04860 -0.00031 0.00014 -0.00018 -0.00004 2.04856 R19 2.04680 -0.00014 0.00006 -0.00023 -0.00017 2.04663 R20 2.04657 -0.00014 0.00015 -0.00029 -0.00014 2.04643 A1 1.73963 0.00012 0.00160 0.00034 0.00193 1.74156 A2 1.76965 -0.00001 -0.00084 0.00013 -0.00071 1.76894 A3 2.04998 0.00024 -0.00211 0.00066 -0.00144 2.04854 A4 1.80055 0.00007 -0.00224 0.00061 -0.00164 1.79891 A5 2.02860 -0.00039 0.00137 -0.00120 0.00016 2.02875 A6 2.03013 0.00001 0.00191 -0.00032 0.00160 2.03172 A7 2.16903 0.00003 -0.00249 -0.00091 -0.00339 2.16564 A8 1.93009 -0.00002 0.00148 -0.00039 0.00109 1.93118 A9 1.92820 -0.00006 0.00075 -0.00009 0.00066 1.92886 A10 2.17678 -0.00064 -0.00145 0.00068 -0.00078 2.17601 A11 2.05277 0.00036 0.00054 0.00013 0.00065 2.05342 A12 2.05363 0.00028 0.00094 -0.00081 0.00012 2.05376 A13 2.03030 -0.00044 0.00402 -0.00128 0.00274 2.03304 A14 2.12891 0.00078 -0.00398 0.00253 -0.00144 2.12747 A15 2.12260 -0.00034 -0.00016 -0.00094 -0.00109 2.12151 A16 2.07850 0.00005 0.00018 -0.00024 -0.00005 2.07845 A17 2.07722 0.00006 -0.00016 0.00027 0.00011 2.07733 A18 2.12746 -0.00010 -0.00003 -0.00004 -0.00006 2.12740 A19 2.08419 0.00019 -0.00052 0.00076 0.00025 2.08444 A20 2.08118 -0.00005 0.00066 -0.00043 0.00022 2.08140 A21 2.11782 -0.00014 -0.00014 -0.00034 -0.00047 2.11734 A22 2.07502 0.00012 0.00071 0.00040 0.00111 2.07613 A23 2.09381 0.00004 -0.00092 0.00035 -0.00057 2.09324 A24 2.11435 -0.00016 0.00021 -0.00075 -0.00054 2.11381 A25 2.08224 0.00007 -0.00063 0.00011 -0.00051 2.08174 A26 2.08549 -0.00000 0.00050 -0.00021 0.00029 2.08577 A27 2.11544 -0.00007 0.00012 0.00009 0.00021 2.11565 A28 2.07482 0.00006 0.00060 -0.00029 0.00031 2.07513 A29 2.08715 0.00000 -0.00010 0.00008 -0.00002 2.08713 A30 2.12121 -0.00006 -0.00050 0.00021 -0.00029 2.12092 D1 3.12060 0.00017 0.01921 0.00284 0.02206 -3.14052 D2 -1.31838 0.00027 0.01706 0.00359 0.02068 -1.29771 D3 0.91400 0.00043 0.01755 0.00372 0.02123 0.93523 D4 -1.76466 -0.00002 0.04368 -0.00362 0.04009 -1.72457 D5 2.69951 -0.00005 0.04469 -0.00400 0.04068 2.74019 D6 0.45638 0.00015 0.04307 -0.00324 0.03981 0.49620 D7 2.59260 0.00036 0.03759 0.00290 0.04050 2.63309 D8 -1.89473 0.00050 0.03846 0.00345 0.04192 -1.85281 D9 0.34745 0.00005 0.03975 0.00215 0.04189 0.38934 D10 2.41869 0.00018 -0.06794 0.00563 -0.06232 2.35637 D11 -0.77834 0.00016 -0.06998 0.01179 -0.05817 -0.83652 D12 -3.13958 -0.00009 -0.00026 -0.00008 -0.00034 -3.13991 D13 -0.00043 -0.00009 0.00032 -0.00046 -0.00014 -0.00057 D14 0.00050 0.00012 -0.00028 0.00154 0.00125 0.00175 D15 3.13965 0.00012 0.00029 0.00115 0.00145 3.14109 D16 3.08888 0.00010 -0.00114 0.00645 0.00525 3.09413 D17 -0.05322 0.00007 -0.00106 0.00467 0.00356 -0.04966 D18 0.00251 0.00008 0.00094 0.00019 0.00113 0.00364 D19 -3.13959 0.00005 0.00101 -0.00159 -0.00056 -3.14015 D20 -3.09111 -0.00005 0.00171 -0.00606 -0.00441 -3.09552 D21 0.05176 -0.00004 0.00104 -0.00926 -0.00826 0.04349 D22 -0.00787 -0.00007 -0.00035 0.00043 0.00007 -0.00780 D23 3.13500 -0.00006 -0.00102 -0.00277 -0.00379 3.13121 D24 3.13761 -0.00000 0.00060 -0.00080 -0.00020 3.13740 D25 0.00172 0.00004 0.00054 0.00043 0.00097 0.00268 D26 -0.00147 -0.00000 0.00000 -0.00041 -0.00040 -0.00187 D27 -3.13736 0.00004 -0.00006 0.00083 0.00076 -3.13659 D28 3.14020 0.00001 -0.00003 0.00142 0.00140 -3.14159 D29 0.00309 -0.00002 -0.00127 0.00092 -0.00035 0.00274 D30 -0.00391 0.00001 0.00057 0.00103 0.00160 -0.00231 D31 -3.14101 -0.00001 -0.00067 0.00052 -0.00015 -3.14117 D32 0.00336 -0.00005 -0.00102 -0.00090 -0.00193 0.00143 D33 3.14037 -0.00002 0.00024 -0.00039 -0.00014 3.14023 D34 -3.13772 -0.00001 -0.00110 0.00092 -0.00020 -3.13792 D35 -0.00071 0.00001 0.00017 0.00143 0.00159 0.00088 D36 0.00723 0.00003 -0.00011 -0.00031 -0.00043 0.00680 D37 -3.14017 -0.00001 -0.00005 -0.00157 -0.00162 3.14140 D38 -3.13565 0.00002 0.00057 0.00293 0.00347 -3.13218 D39 0.00013 -0.00002 0.00063 0.00167 0.00229 0.00242 Item Value Threshold Converged? Maximum Force 0.000775 0.002500 YES RMS Force 0.000254 0.001667 YES Maximum Displacement 0.124337 0.010000 NO RMS Displacement 0.033675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620545 0.000000 3 O 1.605808 2.467641 0.000000 4 O 1.608342 2.497814 2.516640 0.000000 5 O 1.478219 2.648416 2.619673 2.624271 0.000000 6 O 7.467168 6.259317 8.701385 7.470821 7.794862 7 O 7.224930 6.282437 8.629148 7.449170 7.127972 8 N 6.702402 5.603769 8.025603 6.838708 6.851833 9 C 2.659104 1.387390 3.820340 3.193529 3.274856 10 C 5.263726 4.135475 6.559739 5.476891 5.504606 11 C 3.775723 2.367466 4.736265 3.920049 4.606056 12 C 3.206465 2.434908 4.584936 3.876912 3.176949 13 C 4.551556 3.688189 5.950147 5.002391 4.472463 14 C 4.970509 3.645659 6.067924 5.039067 5.580028 15 H 2.150523 2.961292 0.972170 3.354532 2.689880 16 H 2.151426 3.320588 3.068514 0.972434 2.673141 17 H 3.965631 2.563296 4.617673 3.953090 5.061288 18 H 2.970420 2.682976 4.353834 3.892321 2.474888 19 H 5.887303 4.527449 6.884666 5.813666 6.601674 20 H 5.259439 4.588147 6.702455 5.760338 4.901048 6 7 8 9 10 6 O 0.000000 7 O 2.181108 0.000000 8 N 1.231437 1.231139 0.000000 9 C 4.913047 4.912481 4.218561 0.000000 10 C 2.313370 2.313354 1.468549 2.750013 0.000000 11 C 4.108297 4.710225 3.738366 1.396939 2.397879 12 C 4.715686 4.111638 3.743049 1.397984 2.403393 13 C 3.565920 2.720834 2.467628 2.403089 1.393749 14 C 2.719833 3.566276 2.467752 2.406247 1.394851 15 H 9.184998 8.966930 8.442697 4.278235 6.985715 16 H 7.972762 7.778596 7.279294 3.900208 5.982981 17 H 4.788801 5.681280 4.626199 2.146645 3.393341 18 H 5.682756 4.785956 4.626124 2.154524 3.395692 19 H 2.396542 3.885404 2.664044 3.399957 2.147044 20 H 3.884504 2.396683 2.662963 3.396459 2.145313 11 12 13 14 15 11 C 0.000000 12 C 2.439196 0.000000 13 C 2.802860 1.391685 0.000000 14 C 1.389596 2.811345 2.437679 0.000000 15 H 5.307086 4.870020 6.257253 6.602739 0.000000 16 H 4.701246 4.326081 5.394923 5.703403 3.794133 17 H 1.084431 3.411146 3.886929 2.161802 5.271102 18 H 3.415358 1.084053 2.161267 3.895196 4.479619 19 H 2.162666 3.893921 3.409203 1.082922 7.466389 20 H 3.885540 2.161511 1.083030 3.408929 6.923999 16 17 18 19 20 16 H 0.000000 17 H 4.832803 0.000000 18 H 4.186197 4.294352 0.000000 19 H 6.500239 2.519369 4.977876 0.000000 20 H 6.022550 4.969764 2.513171 4.286414 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.835848 0.177808 0.097127 2 8 0 -1.629797 -0.609945 -0.645202 3 8 0 -4.095903 -0.545772 -0.586475 4 8 0 -2.789303 -0.481381 1.563438 5 8 0 -2.819848 1.654815 0.039452 6 8 0 4.558484 -0.849096 0.264216 7 8 0 4.299202 1.313039 0.141011 8 7 0 3.866454 0.160521 0.129289 9 6 0 -0.283683 -0.366963 -0.413277 10 6 0 2.421707 -0.023611 -0.058954 11 6 0 0.533738 -1.488765 -0.255727 12 6 0 0.241538 0.928542 -0.400375 13 6 0 1.610511 1.098716 -0.216687 14 6 0 1.901172 -1.317563 -0.077428 15 1 0 -4.450806 -0.003762 -1.311309 16 1 0 -3.102586 0.151693 2.231794 17 1 0 0.086933 -2.476720 -0.273081 18 1 0 -0.415739 1.780079 -0.534694 19 1 0 2.565844 -2.163081 0.049176 20 1 0 2.056323 2.085604 -0.200643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673517 0.2652311 0.2488764 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0561206062 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68043768 A.U. after 12 cycles Convg = 0.8748D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000982931 RMS 0.000204730 Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00310 0.00732 0.01865 0.01914 0.01938 Eigenvalues --- 0.01965 0.01988 0.02021 0.02030 0.02111 Eigenvalues --- 0.02428 0.02564 0.04963 0.05452 0.11884 Eigenvalues --- 0.14287 0.14589 0.15042 0.15906 0.15999 Eigenvalues --- 0.16004 0.16012 0.16089 0.17386 0.21312 Eigenvalues --- 0.21818 0.21955 0.22478 0.23125 0.24189 Eigenvalues --- 0.25003 0.25022 0.30675 0.36885 0.40144 Eigenvalues --- 0.40871 0.43049 0.43171 0.43803 0.43897 Eigenvalues --- 0.43923 0.44112 0.44959 0.45633 0.58547 Eigenvalues --- 0.63975 0.77047 0.79394 0.86037 0.97141 Eigenvalues --- 1.00169 1.01577 1.20603 1.230701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22207 0.47098 -1.33772 0.37956 0.42550 DIIS coeff's: -0.77011 0.60972 Cosine: 0.529 > 0.500 Length: 0.776 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02106854 RMS(Int)= 0.00017608 Iteration 2 RMS(Cart)= 0.00021411 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06239 -0.00000 -0.00121 0.00046 -0.00075 3.06164 R2 3.03454 -0.00009 -0.00039 0.00039 0.00001 3.03454 R3 3.03933 -0.00053 0.00019 0.00029 0.00048 3.03980 R4 2.79343 -0.00013 0.00020 -0.00023 -0.00003 2.79340 R5 2.62179 0.00071 -0.00180 0.00102 -0.00078 2.62101 R6 1.83714 -0.00035 0.00052 -0.00060 -0.00009 1.83705 R7 1.83763 -0.00033 0.00043 -0.00045 -0.00001 1.83762 R8 2.32708 -0.00031 0.00080 -0.00063 0.00017 2.32725 R9 2.32652 -0.00020 0.00071 -0.00055 0.00016 2.32667 R10 2.77515 0.00017 -0.00100 0.00048 -0.00052 2.77464 R11 2.63983 -0.00015 0.00020 -0.00001 0.00019 2.64002 R12 2.64181 0.00002 0.00133 -0.00071 0.00062 2.64242 R13 2.63380 0.00012 0.00001 0.00012 0.00014 2.63394 R14 2.63589 -0.00001 -0.00002 -0.00006 -0.00008 2.63581 R15 2.62596 0.00013 -0.00039 0.00026 -0.00013 2.62583 R16 2.04928 -0.00000 0.00029 -0.00024 0.00005 2.04933 R17 2.62990 -0.00005 -0.00048 0.00036 -0.00012 2.62978 R18 2.04856 -0.00023 -0.00029 0.00004 -0.00025 2.04831 R19 2.04663 -0.00008 0.00016 -0.00024 -0.00007 2.04656 R20 2.04643 -0.00007 0.00019 -0.00023 -0.00004 2.04638 A1 1.74156 0.00030 0.00071 -0.00053 0.00018 1.74175 A2 1.76894 -0.00022 -0.00037 -0.00079 -0.00115 1.76779 A3 2.04854 0.00008 0.00114 0.00063 0.00178 2.05032 A4 1.79891 0.00001 -0.00099 0.00159 0.00060 1.79951 A5 2.02875 -0.00030 -0.00153 -0.00048 -0.00201 2.02675 A6 2.03172 0.00016 0.00091 -0.00037 0.00055 2.03227 A7 2.16564 -0.00098 0.00543 0.00022 0.00564 2.17128 A8 1.93118 -0.00001 0.00152 -0.00147 0.00005 1.93123 A9 1.92886 -0.00011 0.00015 0.00006 0.00020 1.92906 A10 2.17601 -0.00021 -0.00061 0.00036 -0.00027 2.17574 A11 2.05342 0.00007 0.00013 0.00003 0.00014 2.05357 A12 2.05376 0.00014 0.00052 -0.00038 0.00013 2.05388 A13 2.03304 0.00006 -0.00063 -0.00155 -0.00215 2.03088 A14 2.12747 -0.00015 0.00136 0.00139 0.00278 2.13024 A15 2.12151 0.00008 -0.00113 0.00031 -0.00081 2.12069 A16 2.07845 -0.00000 0.00031 -0.00012 0.00019 2.07864 A17 2.07733 -0.00004 -0.00019 0.00034 0.00016 2.07749 A18 2.12740 0.00004 -0.00013 -0.00022 -0.00035 2.12706 A19 2.08444 0.00002 0.00035 0.00038 0.00073 2.08517 A20 2.08140 0.00001 0.00000 -0.00021 -0.00021 2.08119 A21 2.11734 -0.00003 -0.00035 -0.00016 -0.00052 2.11683 A22 2.07613 -0.00005 0.00071 -0.00067 0.00006 2.07619 A23 2.09324 0.00004 -0.00035 0.00061 0.00029 2.09352 A24 2.11381 0.00001 -0.00043 0.00005 -0.00034 2.11347 A25 2.08174 -0.00000 -0.00022 0.00067 0.00045 2.08218 A26 2.08577 0.00003 -0.00006 0.00003 -0.00002 2.08575 A27 2.11565 -0.00003 0.00027 -0.00070 -0.00042 2.11523 A28 2.07513 -0.00009 0.00036 -0.00045 -0.00009 2.07504 A29 2.08713 0.00006 -0.00047 0.00050 0.00004 2.08717 A30 2.12092 0.00003 0.00011 -0.00006 0.00005 2.12097 D1 -3.14052 0.00015 0.01520 0.00210 0.01730 -3.12322 D2 -1.29771 0.00018 0.01425 0.00345 0.01771 -1.27999 D3 0.93523 0.00026 0.01594 0.00274 0.01866 0.95389 D4 -1.72457 -0.00016 0.00768 -0.00444 0.00324 -1.72133 D5 2.74019 -0.00001 0.00810 -0.00384 0.00426 2.74445 D6 0.49620 -0.00002 0.00876 -0.00432 0.00444 0.50063 D7 2.63309 0.00011 0.01422 0.00196 0.01619 2.64929 D8 -1.85281 0.00036 0.01462 0.00160 0.01621 -1.83660 D9 0.38934 0.00008 0.01244 0.00202 0.01445 0.40379 D10 2.35637 0.00061 0.01328 0.00669 0.01997 2.37633 D11 -0.83652 0.00046 0.00591 0.01004 0.01595 -0.82057 D12 -3.13991 0.00001 0.00186 -0.00030 0.00156 -3.13835 D13 -0.00057 0.00001 0.00150 -0.00030 0.00120 0.00063 D14 0.00175 0.00001 0.00089 0.00066 0.00155 0.00330 D15 3.14109 0.00001 0.00053 0.00066 0.00119 -3.14091 D16 3.09413 -0.00013 -0.00230 0.00047 -0.00187 3.09226 D17 -0.04966 -0.00009 -0.00265 0.00077 -0.00192 -0.05158 D18 0.00364 0.00003 0.00492 -0.00290 0.00201 0.00565 D19 -3.14015 0.00007 0.00456 -0.00261 0.00196 -3.13819 D20 -3.09552 0.00011 0.00254 -0.00057 0.00194 -3.09358 D21 0.04349 0.00026 0.00713 -0.00425 0.00284 0.04633 D22 -0.00780 -0.00006 -0.00522 0.00290 -0.00232 -0.01012 D23 3.13121 0.00009 -0.00063 -0.00078 -0.00142 3.12979 D24 3.13740 0.00002 0.00023 0.00052 0.00076 3.13817 D25 0.00268 0.00000 0.00108 0.00010 0.00117 0.00386 D26 -0.00187 0.00002 0.00060 0.00053 0.00113 -0.00074 D27 -3.13659 0.00000 0.00145 0.00010 0.00154 -3.13505 D28 -3.14159 -0.00005 -0.00057 -0.00052 -0.00108 3.14052 D29 0.00274 -0.00002 -0.00125 0.00080 -0.00046 0.00228 D30 -0.00231 -0.00005 -0.00094 -0.00052 -0.00145 -0.00376 D31 -3.14117 -0.00002 -0.00162 0.00079 -0.00083 3.14119 D32 0.00143 0.00002 -0.00178 0.00167 -0.00012 0.00131 D33 3.14023 -0.00001 -0.00108 0.00033 -0.00075 3.13948 D34 -3.13792 -0.00002 -0.00142 0.00137 -0.00007 -3.13799 D35 0.00088 -0.00005 -0.00072 0.00003 -0.00070 0.00018 D36 0.00680 0.00003 0.00242 -0.00167 0.00074 0.00754 D37 3.14140 0.00005 0.00156 -0.00124 0.00033 -3.14146 D38 -3.13218 -0.00012 -0.00220 0.00205 -0.00017 -3.13235 D39 0.00242 -0.00010 -0.00306 0.00249 -0.00058 0.00183 Item Value Threshold Converged? Maximum Force 0.000983 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.069504 0.010000 NO RMS Displacement 0.021055 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620150 0.000000 3 O 1.605812 2.467528 0.000000 4 O 1.608593 2.496526 2.517441 0.000000 5 O 1.478204 2.649486 2.618032 2.624919 0.000000 6 O 7.476654 6.258777 8.700561 7.471557 7.824951 7 O 7.232095 6.283050 8.635629 7.434204 7.157436 8 N 6.710499 5.603624 8.028189 6.831457 6.881087 9 C 2.662331 1.386978 3.821128 3.186546 3.288671 10 C 5.271525 4.135613 6.562379 5.470292 5.531691 11 C 3.782825 2.365625 4.730349 3.929775 4.624258 12 C 3.209414 2.436710 4.594646 3.855410 3.195863 13 C 4.556812 3.689140 5.958392 4.983809 4.497352 14 C 4.979040 3.644481 6.064235 5.045074 5.604375 15 H 2.150528 2.959629 0.972125 3.355924 2.688544 16 H 2.151789 3.322902 3.062141 0.972428 2.676722 17 H 3.972933 2.560518 4.605447 3.975866 5.075922 18 H 2.970006 2.686407 4.370585 3.860510 2.487721 19 H 5.896603 4.525654 6.877618 5.826173 6.626736 20 H 5.263764 4.589404 6.714040 5.735656 4.925969 6 7 8 9 10 6 O 0.000000 7 O 2.181108 0.000000 8 N 1.231526 1.231223 0.000000 9 C 4.913749 4.913058 4.219031 0.000000 10 C 2.313300 2.313267 1.468274 2.750757 0.000000 11 C 4.108308 4.709996 3.738049 1.397041 2.397726 12 C 4.715933 4.111749 3.743073 1.398310 2.403714 13 C 3.566016 2.720996 2.467586 2.403354 1.393821 14 C 2.719921 3.566241 2.467593 2.406788 1.394810 15 H 9.187523 8.983177 8.451553 4.281550 6.993731 16 H 7.993154 7.780187 7.290117 3.903990 5.993219 17 H 4.788527 5.680917 4.625697 2.146632 3.393047 18 H 5.682630 4.785563 4.625743 2.154884 3.395688 19 H 2.396777 3.885509 2.664055 3.400368 2.147011 20 H 3.884689 2.396989 2.663054 3.396551 2.145331 11 12 13 14 15 11 C 0.000000 12 C 2.439014 0.000000 13 C 2.802311 1.391620 0.000000 14 C 1.389529 2.811490 2.437473 0.000000 15 H 5.299028 4.889247 6.275212 6.599214 0.000000 16 H 4.724234 4.314998 5.389898 5.726325 3.789730 17 H 1.084460 3.411090 3.886417 2.161457 5.251845 18 H 3.415308 1.083921 2.160893 3.895216 4.510966 19 H 2.162614 3.894047 3.409071 1.082898 7.457248 20 H 3.884954 2.161167 1.082991 3.408737 6.948572 16 17 18 19 20 16 H 0.000000 17 H 4.866243 0.000000 18 H 4.159006 4.294571 0.000000 19 H 6.530815 2.518868 4.977873 0.000000 20 H 6.009785 4.969213 2.512306 4.286353 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840611 0.178339 0.090836 2 8 0 -1.627603 -0.617454 -0.630420 3 8 0 -4.093998 -0.581924 -0.564643 4 8 0 -2.779161 -0.434013 1.577046 5 8 0 -2.846373 1.652824 -0.013802 6 8 0 4.563491 -0.847119 0.258345 7 8 0 4.301484 1.314797 0.137077 8 7 0 3.869775 0.161794 0.126025 9 6 0 -0.282256 -0.369602 -0.401689 10 6 0 2.424937 -0.023765 -0.057932 11 6 0 0.537444 -1.490281 -0.247113 12 6 0 0.242621 0.926432 -0.393286 13 6 0 1.612058 1.097593 -0.214526 14 6 0 1.905368 -1.318092 -0.074123 15 1 0 -4.456241 -0.069040 -1.306774 16 1 0 -3.111384 0.210218 2.225282 17 1 0 0.091773 -2.478812 -0.262531 18 1 0 -0.415223 1.777559 -0.526351 19 1 0 2.571066 -2.163042 0.050670 20 1 0 2.057008 2.084875 -0.201836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9703328 0.2647400 0.2483786 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.7224292295 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68045645 A.U. after 12 cycles Convg = 0.4080D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002118676 RMS 0.000305201 Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 5.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00306 0.00590 0.01866 0.01914 0.01938 Eigenvalues --- 0.01964 0.01988 0.02019 0.02025 0.02110 Eigenvalues --- 0.02428 0.02491 0.05015 0.05529 0.11868 Eigenvalues --- 0.14250 0.14489 0.14840 0.15854 0.16001 Eigenvalues --- 0.16004 0.16012 0.16057 0.17389 0.21348 Eigenvalues --- 0.21864 0.21969 0.22393 0.23232 0.24164 Eigenvalues --- 0.25000 0.25023 0.31339 0.36805 0.40166 Eigenvalues --- 0.41222 0.43060 0.43226 0.43805 0.43851 Eigenvalues --- 0.43913 0.44136 0.44984 0.45306 0.56705 Eigenvalues --- 0.63831 0.77012 0.78207 0.82290 0.94665 Eigenvalues --- 1.00620 1.00839 1.19667 1.215281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.294 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.48030 -0.23894 -0.19226 -0.20383 -0.07655 DIIS coeff's: 0.50421 -1.06910 0.97369 -0.10049 -0.04639 DIIS coeff's: -0.03505 0.00441 Cosine: 0.601 > 0.500 Length: 0.822 GDIIS step was calculated using 12 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02342205 RMS(Int)= 0.00018563 Iteration 2 RMS(Cart)= 0.00025298 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06164 -0.00006 0.00024 0.00001 0.00024 3.06188 R2 3.03454 -0.00002 0.00047 -0.00012 0.00035 3.03489 R3 3.03980 -0.00068 0.00054 -0.00040 0.00013 3.03993 R4 2.79340 -0.00013 0.00009 -0.00010 -0.00000 2.79340 R5 2.62101 0.00052 0.00027 0.00063 0.00090 2.62191 R6 1.83705 -0.00030 0.00011 -0.00042 -0.00030 1.83675 R7 1.83762 -0.00031 0.00009 -0.00030 -0.00021 1.83741 R8 2.32725 -0.00041 -0.00023 -0.00017 -0.00040 2.32685 R9 2.32667 -0.00027 -0.00022 -0.00010 -0.00032 2.32636 R10 2.77464 0.00023 0.00016 0.00023 0.00039 2.77503 R11 2.64002 -0.00020 0.00013 -0.00044 -0.00031 2.63971 R12 2.64242 -0.00030 0.00060 -0.00035 0.00025 2.64267 R13 2.63394 0.00006 0.00023 -0.00031 -0.00008 2.63386 R14 2.63581 0.00007 -0.00009 0.00004 -0.00005 2.63576 R15 2.62583 0.00014 -0.00039 0.00049 0.00011 2.62594 R16 2.04933 -0.00002 0.00012 -0.00016 -0.00003 2.04930 R17 2.62978 -0.00005 -0.00075 0.00092 0.00016 2.62995 R18 2.04831 -0.00003 -0.00054 0.00034 -0.00020 2.04811 R19 2.04656 -0.00005 -0.00007 -0.00004 -0.00011 2.04644 R20 2.04638 -0.00006 -0.00003 -0.00010 -0.00013 2.04625 A1 1.74175 0.00037 0.00037 -0.00002 0.00036 1.74210 A2 1.76779 -0.00016 -0.00093 -0.00002 -0.00095 1.76684 A3 2.05032 -0.00025 0.00130 0.00002 0.00132 2.05164 A4 1.79951 0.00000 0.00054 0.00060 0.00115 1.80066 A5 2.02675 -0.00008 -0.00186 -0.00017 -0.00203 2.02472 A6 2.03227 0.00016 0.00058 -0.00031 0.00028 2.03255 A7 2.17128 -0.00212 0.00171 -0.00086 0.00084 2.17212 A8 1.93123 -0.00005 -0.00033 -0.00068 -0.00101 1.93022 A9 1.92906 -0.00009 -0.00095 0.00093 -0.00002 1.92905 A10 2.17574 -0.00013 -0.00057 0.00013 -0.00036 2.17538 A11 2.05357 0.00002 0.00001 -0.00004 0.00005 2.05362 A12 2.05388 0.00011 0.00032 -0.00009 0.00031 2.05419 A13 2.03088 0.00058 -0.00092 -0.00144 -0.00236 2.02853 A14 2.13024 -0.00089 0.00107 0.00122 0.00230 2.13254 A15 2.12069 0.00031 -0.00033 0.00031 -0.00002 2.12068 A16 2.07864 -0.00004 0.00009 0.00003 0.00011 2.07875 A17 2.07749 -0.00003 -0.00004 0.00015 0.00011 2.07759 A18 2.12706 0.00007 -0.00005 -0.00018 -0.00022 2.12684 A19 2.08517 -0.00016 0.00031 -0.00009 0.00022 2.08539 A20 2.08119 0.00008 0.00031 -0.00039 -0.00007 2.08112 A21 2.11683 0.00008 -0.00062 0.00048 -0.00014 2.11668 A22 2.07619 -0.00006 -0.00008 -0.00027 -0.00033 2.07586 A23 2.09352 -0.00001 0.00037 0.00015 0.00055 2.09407 A24 2.11347 0.00006 -0.00036 0.00011 -0.00022 2.11325 A25 2.08218 -0.00008 0.00024 0.00014 0.00038 2.08256 A26 2.08575 0.00006 0.00039 -0.00034 0.00005 2.08580 A27 2.11523 0.00003 -0.00064 0.00020 -0.00043 2.11480 A28 2.07504 -0.00008 -0.00014 0.00010 -0.00004 2.07501 A29 2.08717 0.00007 0.00028 -0.00001 0.00027 2.08744 A30 2.12097 0.00002 -0.00015 -0.00009 -0.00024 2.12073 D1 -3.12322 0.00002 0.00901 0.00126 0.01027 -3.11295 D2 -1.27999 0.00007 0.00945 0.00188 0.01134 -1.26866 D3 0.95389 -0.00002 0.01033 0.00147 0.01179 0.96568 D4 -1.72133 -0.00008 -0.00310 -0.00235 -0.00545 -1.72678 D5 2.74445 -0.00002 -0.00236 -0.00246 -0.00482 2.73963 D6 0.50063 -0.00017 -0.00229 -0.00243 -0.00472 0.49591 D7 2.64929 -0.00008 0.00565 0.00333 0.00899 2.65827 D8 -1.83660 0.00026 0.00593 0.00346 0.00939 -1.82721 D9 0.40379 0.00027 0.00434 0.00352 0.00786 0.41165 D10 2.37633 0.00052 0.02698 0.00355 0.03054 2.40687 D11 -0.82057 0.00053 0.02359 0.00536 0.02895 -0.79162 D12 -3.13835 -0.00001 0.00030 0.00039 0.00068 -3.13767 D13 0.00063 0.00000 0.00089 -0.00032 0.00057 0.00120 D14 0.00330 0.00001 0.00120 0.00022 0.00142 0.00471 D15 -3.14091 0.00002 0.00180 -0.00049 0.00131 -3.13960 D16 3.09226 -0.00005 0.00028 -0.00043 -0.00017 3.09209 D17 -0.05158 -0.00001 0.00054 -0.00088 -0.00036 -0.05194 D18 0.00565 -0.00001 0.00358 -0.00226 0.00132 0.00698 D19 -3.13819 0.00002 0.00384 -0.00271 0.00114 -3.13705 D20 -3.09358 -0.00002 0.00004 0.00005 0.00007 -3.09351 D21 0.04633 0.00009 0.00405 -0.00363 0.00040 0.04673 D22 -0.01012 0.00000 -0.00356 0.00190 -0.00166 -0.01178 D23 3.12979 0.00011 0.00045 -0.00179 -0.00134 3.12845 D24 3.13817 0.00000 0.00114 -0.00137 -0.00023 3.13794 D25 0.00386 -0.00002 0.00226 -0.00136 0.00089 0.00475 D26 -0.00074 -0.00001 0.00052 -0.00064 -0.00012 -0.00086 D27 -3.13505 -0.00003 0.00164 -0.00063 0.00100 -3.13404 D28 3.14052 -0.00001 -0.00114 0.00101 -0.00012 3.14040 D29 0.00228 -0.00001 -0.00207 0.00205 -0.00001 0.00227 D30 -0.00376 -0.00000 -0.00052 0.00029 -0.00023 -0.00399 D31 3.14119 0.00000 -0.00145 0.00133 -0.00012 3.14106 D32 0.00131 0.00002 -0.00149 0.00114 -0.00036 0.00095 D33 3.13948 0.00001 -0.00055 0.00008 -0.00047 3.13901 D34 -3.13799 -0.00002 -0.00176 0.00160 -0.00017 -3.13815 D35 0.00018 -0.00002 -0.00082 0.00054 -0.00028 -0.00009 D36 0.00754 0.00001 0.00149 -0.00044 0.00104 0.00859 D37 -3.14146 0.00003 0.00035 -0.00045 -0.00010 -3.14156 D38 -3.13235 -0.00010 -0.00255 0.00329 0.00072 -3.13163 D39 0.00183 -0.00008 -0.00369 0.00328 -0.00042 0.00141 Item Value Threshold Converged? Maximum Force 0.002119 0.002500 YES RMS Force 0.000305 0.001667 YES Maximum Displacement 0.083427 0.010000 NO RMS Displacement 0.023412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620279 0.000000 3 O 1.605995 2.468138 0.000000 4 O 1.608662 2.495706 2.518786 0.000000 5 O 1.478202 2.650653 2.616537 2.625201 0.000000 6 O 7.483220 6.258834 8.701631 7.475463 7.842053 7 O 7.232408 6.284528 8.638574 7.415441 7.170076 8 N 6.713925 5.604345 8.030130 6.824114 6.895833 9 C 2.663445 1.387454 3.822254 3.180377 3.295758 10 C 5.274470 4.136140 6.564041 5.463045 5.545028 11 C 3.791358 2.364157 4.729817 3.947120 4.637314 12 C 3.203111 2.438791 4.597709 3.825372 3.199028 13 C 4.553634 3.690569 5.961191 4.958236 4.505315 14 C 4.986799 3.643755 6.064357 5.056551 5.619733 15 H 2.149893 2.962214 0.971964 3.355716 2.684401 16 H 2.151760 3.323973 3.059135 0.972316 2.678472 17 H 3.985559 2.557798 4.603316 4.011783 5.089636 18 H 2.956271 2.689868 4.375591 3.814112 2.480463 19 H 5.906712 4.524154 6.876688 5.847096 6.643970 20 H 5.257530 4.591078 6.717446 5.700529 4.931222 6 7 8 9 10 6 O 0.000000 7 O 2.180568 0.000000 8 N 1.231314 1.231056 0.000000 9 C 4.914066 4.913598 4.219425 0.000000 10 C 2.313343 2.313523 1.468481 2.750944 0.000000 11 C 4.108646 4.710250 3.738316 1.396877 2.397728 12 C 4.716268 4.112437 3.743543 1.398441 2.404016 13 C 3.566015 2.721588 2.467811 2.403307 1.393777 14 C 2.720210 3.566415 2.467830 2.406849 1.394786 15 H 9.191782 8.995422 8.459575 4.286846 7.001044 16 H 8.007990 7.767492 7.291413 3.903287 5.994103 17 H 4.788830 5.681073 4.625885 2.146424 3.392982 18 H 5.682631 4.785895 4.625857 2.155248 3.395724 19 H 2.397502 3.885825 2.664527 3.400220 2.147098 20 H 3.884701 2.397795 2.663295 3.396354 2.145271 11 12 13 14 15 11 C 0.000000 12 C 2.438973 0.000000 13 C 2.801985 1.391707 0.000000 14 C 1.389586 2.811668 2.437264 0.000000 15 H 5.297396 4.902857 6.288092 6.600094 0.000000 16 H 4.749370 4.287562 5.368400 5.747740 3.784504 17 H 1.084442 3.411030 3.886076 2.161407 5.243642 18 H 3.415360 1.083812 2.160751 3.895290 4.531296 19 H 2.162467 3.894164 3.408952 1.082828 7.454667 20 H 3.884571 2.160938 1.082930 3.408538 6.964856 16 17 18 19 20 16 H 0.000000 17 H 4.909018 0.000000 18 H 4.109074 4.294689 0.000000 19 H 6.563352 2.518528 4.977881 0.000000 20 H 5.975809 4.968812 2.511703 4.286335 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.842561 0.179538 0.083161 2 8 0 -1.626800 -0.636421 -0.610698 3 8 0 -4.093754 -0.612873 -0.537982 4 8 0 -2.770575 -0.373931 1.591897 5 8 0 -2.860404 1.648686 -0.079220 6 8 0 4.569002 -0.839733 0.251680 7 8 0 4.299105 1.320650 0.130119 8 7 0 3.871243 0.166374 0.121233 9 6 0 -0.281545 -0.380165 -0.387873 10 6 0 2.426110 -0.024509 -0.056506 11 6 0 0.542725 -1.497579 -0.235455 12 6 0 0.238976 0.917789 -0.384850 13 6 0 1.608627 1.093638 -0.211693 14 6 0 1.910841 -1.320573 -0.068500 15 1 0 -4.463755 -0.128221 -1.294900 16 1 0 -3.111952 0.289710 2.215147 17 1 0 0.100452 -2.487661 -0.247601 18 1 0 -0.421781 1.766618 -0.517290 19 1 0 2.579612 -2.163215 0.054858 20 1 0 2.050134 2.082446 -0.203376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9726625 0.2645738 0.2481354 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.6327878765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68047745 A.U. after 12 cycles Convg = 0.4438D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002064274 RMS 0.000295513 Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.99D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00302 0.00526 0.01869 0.01914 0.01937 Eigenvalues --- 0.01964 0.01986 0.02003 0.02022 0.02122 Eigenvalues --- 0.02426 0.02480 0.04994 0.05558 0.11865 Eigenvalues --- 0.13999 0.14376 0.14851 0.15734 0.16000 Eigenvalues --- 0.16004 0.16025 0.16051 0.17366 0.19618 Eigenvalues --- 0.21522 0.21948 0.22125 0.23107 0.24210 Eigenvalues --- 0.25000 0.25028 0.31510 0.36689 0.40122 Eigenvalues --- 0.41153 0.42995 0.43074 0.43709 0.43814 Eigenvalues --- 0.43907 0.43991 0.45058 0.45330 0.55152 Eigenvalues --- 0.63737 0.70123 0.77082 0.80686 0.92308 Eigenvalues --- 0.99817 1.00978 1.19730 1.212891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.353 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.18001 -1.88308 0.89058 -0.25099 0.00815 DIIS coeff's: -0.10111 0.27037 -0.34701 0.11789 0.16238 DIIS coeff's: -0.04431 -0.00479 0.00191 Cosine: 0.632 > 0.500 Length: 0.717 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00912125 RMS(Int)= 0.00003166 Iteration 2 RMS(Cart)= 0.00004057 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06188 -0.00017 0.00052 -0.00002 0.00050 3.06239 R2 3.03489 -0.00010 -0.00002 -0.00011 -0.00013 3.03476 R3 3.03993 -0.00071 -0.00077 -0.00034 -0.00111 3.03882 R4 2.79340 -0.00005 -0.00004 0.00003 -0.00001 2.79339 R5 2.62191 0.00015 0.00188 0.00005 0.00193 2.62384 R6 1.83675 -0.00013 -0.00030 -0.00001 -0.00031 1.83643 R7 1.83741 -0.00019 -0.00024 -0.00011 -0.00035 1.83706 R8 2.32685 -0.00010 -0.00018 -0.00004 -0.00022 2.32662 R9 2.32636 -0.00002 -0.00007 -0.00005 -0.00011 2.32624 R10 2.77503 0.00008 0.00046 -0.00002 0.00044 2.77547 R11 2.63971 -0.00005 -0.00050 0.00034 -0.00016 2.63955 R12 2.64267 -0.00039 -0.00012 -0.00017 -0.00030 2.64237 R13 2.63386 0.00005 -0.00004 0.00000 -0.00004 2.63382 R14 2.63576 0.00007 -0.00003 -0.00005 -0.00007 2.63569 R15 2.62594 0.00005 0.00022 -0.00009 0.00013 2.62607 R16 2.04930 -0.00001 0.00006 -0.00011 -0.00006 2.04924 R17 2.62995 -0.00012 -0.00010 0.00006 -0.00004 2.62990 R18 2.04811 0.00009 -0.00017 0.00008 -0.00009 2.04802 R19 2.04644 0.00001 -0.00003 -0.00000 -0.00003 2.04641 R20 2.04625 -0.00001 -0.00006 0.00000 -0.00006 2.04619 A1 1.74210 0.00028 0.00080 -0.00028 0.00053 1.74263 A2 1.76684 -0.00011 -0.00059 -0.00011 -0.00070 1.76614 A3 2.05164 -0.00035 0.00020 -0.00004 0.00016 2.05179 A4 1.80066 -0.00001 0.00051 0.00029 0.00079 1.80145 A5 2.02472 0.00007 -0.00119 0.00014 -0.00105 2.02367 A6 2.03255 0.00013 0.00041 -0.00002 0.00039 2.03294 A7 2.17212 -0.00206 -0.00278 -0.00033 -0.00311 2.16901 A8 1.93022 -0.00001 -0.00022 0.00005 -0.00016 1.93006 A9 1.92905 -0.00006 0.00029 0.00041 0.00070 1.92975 A10 2.17538 0.00005 0.00001 -0.00008 -0.00002 2.17537 A11 2.05362 -0.00003 -0.00025 0.00022 0.00003 2.05364 A12 2.05419 -0.00002 0.00008 -0.00015 -0.00001 2.05418 A13 2.02853 0.00075 0.00012 -0.00036 -0.00023 2.02830 A14 2.13254 -0.00106 -0.00072 0.00041 -0.00031 2.13223 A15 2.12068 0.00031 0.00061 -0.00006 0.00055 2.12122 A16 2.07875 -0.00008 -0.00018 -0.00001 -0.00019 2.07857 A17 2.07759 -0.00003 -0.00007 -0.00001 -0.00008 2.07751 A18 2.12684 0.00011 0.00025 0.00001 0.00027 2.12710 A19 2.08539 -0.00019 -0.00032 0.00005 -0.00026 2.08512 A20 2.08112 0.00009 0.00030 -0.00004 0.00025 2.08137 A21 2.11668 0.00010 0.00002 -0.00001 0.00001 2.11669 A22 2.07586 -0.00003 -0.00030 -0.00003 -0.00032 2.07554 A23 2.09407 -0.00003 0.00029 0.00020 0.00051 2.09458 A24 2.11325 0.00005 -0.00004 -0.00017 -0.00019 2.11306 A25 2.08256 -0.00011 -0.00011 0.00007 -0.00005 2.08251 A26 2.08580 0.00005 0.00007 -0.00001 0.00006 2.08586 A27 2.11480 0.00006 0.00004 -0.00004 -0.00000 2.11479 A28 2.07501 -0.00009 -0.00015 -0.00005 -0.00020 2.07481 A29 2.08744 0.00005 0.00021 -0.00001 0.00020 2.08764 A30 2.12073 0.00004 -0.00006 0.00006 -0.00000 2.12073 D1 -3.11295 -0.00006 0.00376 -0.00037 0.00338 -3.10957 D2 -1.26866 -0.00003 0.00435 -0.00017 0.00418 -1.26448 D3 0.96568 -0.00017 0.00453 -0.00031 0.00422 0.96990 D4 -1.72678 -0.00005 0.00104 -0.00213 -0.00109 -1.72786 D5 2.73963 -0.00001 0.00131 -0.00199 -0.00068 2.73895 D6 0.49591 -0.00023 0.00119 -0.00230 -0.00111 0.49480 D7 2.65827 -0.00010 0.00763 0.00295 0.01058 2.66885 D8 -1.82721 0.00016 0.00845 0.00269 0.01114 -1.81607 D9 0.41165 0.00035 0.00758 0.00310 0.01068 0.42233 D10 2.40687 0.00033 0.01003 0.00147 0.01150 2.41837 D11 -0.79162 0.00042 0.01050 0.00122 0.01171 -0.77991 D12 -3.13767 0.00003 0.00032 0.00006 0.00038 -3.13729 D13 0.00120 0.00004 0.00064 -0.00030 0.00034 0.00155 D14 0.00471 -0.00004 0.00013 0.00012 0.00025 0.00497 D15 -3.13960 -0.00002 0.00046 -0.00024 0.00022 -3.13938 D16 3.09209 0.00001 0.00145 0.00004 0.00148 3.09357 D17 -0.05194 0.00003 0.00122 -0.00022 0.00099 -0.05095 D18 0.00698 -0.00003 0.00103 0.00027 0.00130 0.00828 D19 -3.13705 -0.00001 0.00081 0.00001 0.00081 -3.13624 D20 -3.09351 -0.00008 -0.00147 -0.00021 -0.00168 -3.09519 D21 0.04673 -0.00001 0.00074 -0.00171 -0.00098 0.04575 D22 -0.01178 0.00002 -0.00101 -0.00048 -0.00148 -0.01327 D23 3.12845 0.00009 0.00120 -0.00198 -0.00078 3.12767 D24 3.13794 0.00001 -0.00077 0.00168 0.00091 3.13885 D25 0.00475 -0.00002 0.00048 -0.00029 0.00018 0.00493 D26 -0.00086 -0.00000 -0.00111 0.00205 0.00095 0.00009 D27 -3.13404 -0.00004 0.00014 0.00008 0.00022 -3.13382 D28 3.14040 -0.00001 0.00078 -0.00188 -0.00110 3.13930 D29 0.00227 -0.00001 -0.00016 -0.00026 -0.00042 0.00185 D30 -0.00399 -0.00000 0.00112 -0.00225 -0.00113 -0.00513 D31 3.14106 0.00000 0.00017 -0.00063 -0.00046 3.14060 D32 0.00095 0.00002 -0.00105 0.00106 0.00001 0.00096 D33 3.13901 0.00001 -0.00009 -0.00059 -0.00068 3.13833 D34 -3.13815 -0.00000 -0.00082 0.00133 0.00051 -3.13764 D35 -0.00009 -0.00001 0.00014 -0.00032 -0.00018 -0.00027 D36 0.00859 -0.00001 0.00102 -0.00066 0.00036 0.00894 D37 -3.14156 0.00003 -0.00025 0.00135 0.00110 -3.14046 D38 -3.13163 -0.00007 -0.00121 0.00086 -0.00036 -3.13199 D39 0.00141 -0.00004 -0.00248 0.00286 0.00038 0.00179 Item Value Threshold Converged? Maximum Force 0.002064 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.031061 0.010000 NO RMS Displacement 0.009115 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620545 0.000000 3 O 1.605926 2.468836 0.000000 4 O 1.608075 2.494737 2.519064 0.000000 5 O 1.478197 2.651007 2.615617 2.625005 0.000000 6 O 7.481885 6.259639 8.702409 7.469958 7.840683 7 O 7.226826 6.285165 8.636998 7.399665 7.164890 8 N 6.710641 5.605119 8.029837 6.813744 6.892825 9 C 2.662403 1.388475 3.823063 3.175295 3.295365 10 C 5.271444 4.136658 6.563727 5.453704 5.542413 11 C 3.794069 2.364782 4.732299 3.951476 4.639451 12 C 3.196230 2.439338 4.595730 3.808575 3.193110 13 C 4.547469 3.691150 5.959392 4.941780 4.499801 14 C 4.987782 3.644507 6.066155 5.056727 5.620524 15 H 2.149599 2.963226 0.971797 3.355488 2.682686 16 H 2.151573 3.325414 3.054644 0.972132 2.680900 17 H 3.991788 2.558222 4.607686 4.025493 5.094158 18 H 2.945733 2.690451 4.372130 3.791147 2.469593 19 H 5.909182 4.524848 6.879316 5.851322 6.645875 20 H 5.249369 4.591635 6.714596 5.679437 4.923458 6 7 8 9 10 6 O 0.000000 7 O 2.180401 0.000000 8 N 1.231197 1.230995 0.000000 9 C 4.913773 4.913159 4.219102 0.000000 10 C 2.313470 2.313671 1.468714 2.750389 0.000000 11 C 4.108804 4.710281 3.738443 1.396792 2.397614 12 C 4.716313 4.112383 3.743617 1.398284 2.403945 13 C 3.565986 2.721553 2.467863 2.402928 1.393758 14 C 2.720307 3.566454 2.467940 2.406649 1.394747 15 H 9.193757 8.997258 8.461520 4.288858 7.002674 16 H 8.008472 7.756402 7.286573 3.903118 5.990455 17 H 4.789055 5.681109 4.626025 2.146481 3.392872 18 H 5.682504 4.785622 4.625750 2.155375 3.395547 19 H 2.397775 3.885946 2.664718 3.400026 2.147158 20 H 3.884544 2.397693 2.663249 3.396009 2.145276 11 12 13 14 15 11 C 0.000000 12 C 2.439134 0.000000 13 C 2.802054 1.391686 0.000000 14 C 1.389655 2.811876 2.437394 0.000000 15 H 5.299011 4.904456 6.289761 6.601887 0.000000 16 H 4.758691 4.275283 5.356645 5.753820 3.779853 17 H 1.084413 3.411147 3.886114 2.161451 5.245066 18 H 3.415569 1.083763 2.160576 3.895452 4.533021 19 H 2.162499 3.894339 3.409079 1.082796 7.456410 20 H 3.884622 2.160901 1.082913 3.408619 6.966542 16 17 18 19 20 16 H 0.000000 17 H 4.926364 0.000000 18 H 4.088469 4.294897 0.000000 19 H 6.573613 2.518569 4.978009 0.000000 20 H 5.958223 4.968833 2.511465 4.286417 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840928 0.180395 0.081190 2 8 0 -1.628084 -0.646962 -0.604852 3 8 0 -4.095404 -0.620015 -0.522658 4 8 0 -2.761933 -0.349629 1.597349 5 8 0 -2.859302 1.646798 -0.104253 6 8 0 4.569815 -0.834680 0.251818 7 8 0 4.294560 1.324762 0.128555 8 7 0 3.869588 0.169476 0.120676 9 6 0 -0.281906 -0.387293 -0.385211 10 6 0 2.424697 -0.025163 -0.056881 11 6 0 0.544785 -1.502828 -0.232926 12 6 0 0.235342 0.911803 -0.385166 13 6 0 1.604704 1.090951 -0.213285 14 6 0 1.912720 -1.322502 -0.067470 15 1 0 -4.468455 -0.146023 -1.284600 16 1 0 -3.108968 0.319290 2.211479 17 1 0 0.104763 -2.493899 -0.243509 18 1 0 -0.427232 1.759064 -0.518159 19 1 0 2.583483 -2.163445 0.056385 20 1 0 2.043934 2.080763 -0.206215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721731 0.2648208 0.2483177 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8196612811 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68049247 A.U. after 11 cycles Convg = 0.5045D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001391941 RMS 0.000201543 Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00297 0.00486 0.01873 0.01913 0.01946 Eigenvalues --- 0.01964 0.01986 0.02021 0.02024 0.02123 Eigenvalues --- 0.02415 0.02488 0.04078 0.05016 0.11888 Eigenvalues --- 0.14234 0.14682 0.14841 0.15786 0.15979 Eigenvalues --- 0.16001 0.16006 0.16092 0.17393 0.19699 Eigenvalues --- 0.21619 0.21970 0.22050 0.23114 0.24305 Eigenvalues --- 0.24999 0.25030 0.30932 0.36817 0.40041 Eigenvalues --- 0.40755 0.42922 0.43132 0.43699 0.43818 Eigenvalues --- 0.43903 0.43981 0.44833 0.45181 0.54697 Eigenvalues --- 0.59180 0.63806 0.77042 0.79514 0.90218 Eigenvalues --- 0.99610 1.00938 1.20122 1.216451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.45685 0.43930 -1.75469 1.04684 -0.00095 DIIS coeff's: -0.28913 0.03990 0.12377 -0.11516 -0.03345 DIIS coeff's: 0.07067 0.02441 -0.00496 -0.00068 -0.00663 DIIS coeff's: 0.00822 -0.00432 Cosine: 0.656 > 0.500 Length: 0.924 GDIIS step was calculated using 17 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01558753 RMS(Int)= 0.00008003 Iteration 2 RMS(Cart)= 0.00011255 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06239 -0.00022 0.00007 0.00008 0.00015 3.06253 R2 3.03476 -0.00001 -0.00039 0.00003 -0.00036 3.03440 R3 3.03882 -0.00034 -0.00110 -0.00010 -0.00120 3.03762 R4 2.79339 0.00001 0.00018 -0.00004 0.00014 2.79353 R5 2.62384 -0.00029 0.00112 -0.00012 0.00100 2.62484 R6 1.83643 0.00003 -0.00025 0.00011 -0.00015 1.83629 R7 1.83706 -0.00001 -0.00026 0.00005 -0.00021 1.83685 R8 2.32662 0.00004 -0.00008 -0.00000 -0.00008 2.32654 R9 2.32624 0.00006 0.00001 -0.00003 -0.00002 2.32623 R10 2.77547 -0.00000 0.00004 0.00000 0.00004 2.77551 R11 2.63955 -0.00005 -0.00032 0.00020 -0.00012 2.63943 R12 2.64237 -0.00024 -0.00005 -0.00009 -0.00015 2.64223 R13 2.63382 0.00003 -0.00021 0.00018 -0.00004 2.63378 R14 2.63569 0.00007 0.00000 0.00001 0.00001 2.63570 R15 2.62607 0.00002 0.00007 -0.00004 0.00003 2.62610 R16 2.04924 0.00001 0.00002 -0.00006 -0.00003 2.04921 R17 2.62990 -0.00005 0.00003 0.00002 0.00005 2.62996 R18 2.04802 0.00010 0.00003 -0.00003 0.00000 2.04802 R19 2.04641 0.00002 0.00005 -0.00006 -0.00000 2.04641 R20 2.04619 0.00002 0.00000 -0.00002 -0.00002 2.04617 A1 1.74263 0.00020 0.00042 -0.00004 0.00033 1.74296 A2 1.76614 -0.00009 -0.00052 -0.00033 -0.00089 1.76525 A3 2.05179 -0.00029 0.00010 0.00000 0.00011 2.05191 A4 1.80145 -0.00004 0.00072 0.00027 0.00093 1.80239 A5 2.02367 0.00010 -0.00085 -0.00001 -0.00085 2.02282 A6 2.03294 0.00012 0.00033 0.00010 0.00043 2.03337 A7 2.16901 -0.00139 -0.00223 -0.00003 -0.00226 2.16675 A8 1.93006 0.00000 -0.00029 0.00002 -0.00028 1.92978 A9 1.92975 -0.00003 0.00043 0.00020 0.00063 1.93038 A10 2.17537 0.00008 0.00014 0.00006 0.00014 2.17550 A11 2.05364 -0.00005 -0.00009 0.00009 -0.00007 2.05357 A12 2.05418 -0.00002 0.00015 -0.00015 -0.00007 2.05411 A13 2.02830 0.00050 -0.00056 -0.00033 -0.00088 2.02742 A14 2.13223 -0.00069 0.00004 0.00055 0.00059 2.13283 A15 2.12122 0.00019 0.00055 -0.00021 0.00034 2.12156 A16 2.07857 -0.00003 -0.00012 0.00010 -0.00002 2.07855 A17 2.07751 -0.00003 -0.00012 0.00005 -0.00007 2.07744 A18 2.12710 0.00006 0.00024 -0.00015 0.00009 2.12720 A19 2.08512 -0.00013 -0.00040 0.00021 -0.00018 2.08494 A20 2.08137 0.00004 0.00019 -0.00014 0.00005 2.08142 A21 2.11669 0.00008 0.00021 -0.00007 0.00013 2.11682 A22 2.07554 0.00000 -0.00026 0.00006 -0.00020 2.07534 A23 2.09458 -0.00005 0.00039 -0.00006 0.00034 2.09492 A24 2.11306 0.00005 -0.00015 0.00000 -0.00014 2.11292 A25 2.08251 -0.00009 -0.00013 0.00012 -0.00001 2.08249 A26 2.08586 0.00003 0.00000 -0.00002 -0.00002 2.08584 A27 2.11479 0.00006 0.00013 -0.00010 0.00003 2.11482 A28 2.07481 -0.00004 -0.00000 -0.00003 -0.00004 2.07477 A29 2.08764 0.00001 0.00010 -0.00009 0.00001 2.08765 A30 2.12073 0.00003 -0.00009 0.00012 0.00003 2.12076 D1 -3.10957 -0.00006 0.00276 -0.00135 0.00137 -3.10820 D2 -1.26448 -0.00008 0.00335 -0.00117 0.00222 -1.26226 D3 0.96990 -0.00018 0.00344 -0.00131 0.00213 0.97203 D4 -1.72786 -0.00007 -0.00599 -0.00219 -0.00815 -1.73601 D5 2.73895 -0.00002 -0.00561 -0.00189 -0.00753 2.73142 D6 0.49480 -0.00022 -0.00603 -0.00223 -0.00826 0.48654 D7 2.66885 -0.00007 0.00477 0.00304 0.00778 2.67663 D8 -1.81607 0.00011 0.00512 0.00297 0.00811 -1.80795 D9 0.42233 0.00030 0.00482 0.00324 0.00806 0.43039 D10 2.41837 0.00022 0.02244 0.00111 0.02355 2.44192 D11 -0.77991 0.00029 0.02324 0.00137 0.02462 -0.75529 D12 -3.13729 0.00001 0.00059 -0.00010 0.00049 -3.13680 D13 0.00155 0.00002 0.00056 -0.00004 0.00053 0.00207 D14 0.00497 -0.00002 0.00031 -0.00002 0.00029 0.00525 D15 -3.13938 -0.00001 0.00029 0.00004 0.00033 -3.13906 D16 3.09357 0.00000 0.00196 -0.00047 0.00148 3.09506 D17 -0.05095 0.00003 0.00139 0.00013 0.00151 -0.04943 D18 0.00828 -0.00004 0.00118 -0.00076 0.00042 0.00869 D19 -3.13624 -0.00001 0.00061 -0.00016 0.00045 -3.13579 D20 -3.09519 -0.00005 -0.00214 0.00041 -0.00174 -3.09692 D21 0.04575 -0.00002 -0.00164 -0.00049 -0.00213 0.04362 D22 -0.01327 0.00003 -0.00133 0.00068 -0.00065 -0.01392 D23 3.12767 0.00006 -0.00083 -0.00021 -0.00105 3.12662 D24 3.13885 -0.00001 -0.00062 0.00051 -0.00010 3.13874 D25 0.00493 -0.00002 0.00001 0.00028 0.00028 0.00521 D26 0.00009 -0.00002 -0.00059 0.00045 -0.00014 -0.00005 D27 -3.13382 -0.00003 0.00003 0.00021 0.00024 -3.13358 D28 3.13930 0.00001 0.00045 -0.00058 -0.00013 3.13917 D29 0.00185 -0.00000 0.00004 -0.00038 -0.00034 0.00151 D30 -0.00513 0.00002 0.00042 -0.00052 -0.00009 -0.00522 D31 3.14060 0.00001 0.00002 -0.00032 -0.00030 3.14030 D32 0.00096 0.00001 -0.00070 0.00066 -0.00004 0.00092 D33 3.13833 0.00002 -0.00028 0.00045 0.00017 3.13851 D34 -3.13764 -0.00001 -0.00011 0.00005 -0.00007 -3.13771 D35 -0.00027 -0.00000 0.00030 -0.00016 0.00014 -0.00013 D36 0.00894 -0.00001 0.00102 -0.00051 0.00051 0.00945 D37 -3.14046 -0.00000 0.00039 -0.00027 0.00011 -3.14035 D38 -3.13199 -0.00003 0.00051 0.00039 0.00090 -3.13108 D39 0.00179 -0.00003 -0.00012 0.00063 0.00051 0.00231 Item Value Threshold Converged? Maximum Force 0.001392 0.002500 YES RMS Force 0.000202 0.001667 YES Maximum Displacement 0.055748 0.010000 NO RMS Displacement 0.015578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620623 0.000000 3 O 1.605736 2.469095 0.000000 4 O 1.607442 2.493397 2.519350 0.000000 5 O 1.478271 2.651229 2.614821 2.624870 0.000000 6 O 7.482733 6.259622 8.703296 7.472011 7.840578 7 O 7.221120 6.285571 8.634827 7.384241 7.159251 8 N 6.708363 5.605402 8.029303 6.807186 6.890200 9 C 2.661349 1.389003 3.823204 3.171214 3.294531 10 C 5.269319 4.136916 6.563262 5.447538 5.540049 11 C 3.799687 2.364529 4.735263 3.964911 4.643041 12 C 3.186308 2.440130 4.592298 3.785097 3.184259 13 C 4.539662 3.691796 5.956550 4.921586 4.492516 14 C 4.991300 3.644469 6.068284 5.065274 5.622626 15 H 2.149184 2.967222 0.971721 3.354140 2.679533 16 H 2.151349 3.325957 3.051532 0.972021 2.682882 17 H 4.002465 2.557433 4.613180 4.053073 5.101046 18 H 2.928964 2.691641 4.366293 3.754830 2.452174 19 H 5.915337 4.524662 6.882800 5.867360 6.649932 20 H 5.238532 4.592438 6.710371 5.651678 4.912997 6 7 8 9 10 6 O 0.000000 7 O 2.180431 0.000000 8 N 1.231152 1.230985 0.000000 9 C 4.913414 4.912849 4.218842 0.000000 10 C 2.313406 2.313637 1.468737 2.750107 0.000000 11 C 4.108666 4.710239 3.738433 1.396728 2.397608 12 C 4.716244 4.112322 3.743634 1.398207 2.403942 13 C 3.565902 2.721464 2.467851 2.402741 1.393739 14 C 2.720151 3.566403 2.467914 2.406479 1.394755 15 H 9.197019 9.000774 8.465035 4.292874 7.006213 16 H 8.016139 7.743500 7.284252 3.902638 5.988515 17 H 4.789005 5.681111 4.626073 2.146441 3.392904 18 H 5.682371 4.785446 4.625683 2.155514 3.395491 19 H 2.397592 3.885875 2.664659 3.399885 2.147163 20 H 3.884440 2.397560 2.663199 3.395862 2.145244 11 12 13 14 15 11 C 0.000000 12 C 2.439244 0.000000 13 C 2.802123 1.391712 0.000000 14 C 1.389672 2.811968 2.437447 0.000000 15 H 5.302419 4.908252 6.293479 6.605311 0.000000 16 H 4.776443 4.253474 5.338331 5.767751 3.773932 17 H 1.084397 3.411189 3.886164 2.161531 5.247974 18 H 3.415742 1.083764 2.160519 3.895542 4.536905 19 H 2.162522 3.894419 3.409104 1.082785 7.459655 20 H 3.884688 2.160943 1.082911 3.408643 6.970242 16 17 18 19 20 16 H 0.000000 17 H 4.957533 0.000000 18 H 4.050091 4.295014 0.000000 19 H 6.595901 2.518720 4.978085 0.000000 20 H 5.930181 4.968880 2.511394 4.286400 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.839798 0.181538 0.076256 2 8 0 -1.628549 -0.664219 -0.590069 3 8 0 -4.095953 -0.633015 -0.504231 4 8 0 -2.756722 -0.308632 1.604883 5 8 0 -2.858238 1.642595 -0.147929 6 8 0 4.572638 -0.827294 0.247524 7 8 0 4.289086 1.331050 0.123312 8 7 0 3.868434 0.174181 0.117606 9 6 0 -0.282106 -0.398326 -0.376236 10 6 0 2.423776 -0.025939 -0.055900 11 6 0 0.548866 -1.510741 -0.225019 12 6 0 0.230177 0.902649 -0.379605 13 6 0 1.599337 1.086993 -0.211431 14 6 0 1.916597 -1.325189 -0.063559 15 1 0 -4.474308 -0.174665 -1.272999 16 1 0 -3.108341 0.372849 2.202188 17 1 0 0.112351 -2.503364 -0.233314 18 1 0 -0.435606 1.747383 -0.512656 19 1 0 2.590831 -2.163495 0.059220 20 1 0 2.035038 2.078377 -0.206936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729078 0.2650302 0.2484187 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0270763989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68050311 A.U. after 11 cycles Convg = 0.5532D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000507765 RMS 0.000098822 Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.90D-01 RLast= 3.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00309 0.00486 0.01875 0.01913 0.01946 Eigenvalues --- 0.01964 0.01986 0.02022 0.02028 0.02117 Eigenvalues --- 0.02388 0.02467 0.03235 0.05016 0.11858 Eigenvalues --- 0.14255 0.14570 0.14831 0.15807 0.15933 Eigenvalues --- 0.16001 0.16005 0.16091 0.17383 0.20390 Eigenvalues --- 0.21651 0.21927 0.22114 0.23088 0.24194 Eigenvalues --- 0.24999 0.25033 0.31160 0.36936 0.40110 Eigenvalues --- 0.40980 0.42956 0.43174 0.43791 0.43852 Eigenvalues --- 0.43909 0.44038 0.44939 0.45193 0.54863 Eigenvalues --- 0.57698 0.63897 0.77013 0.78661 0.89454 Eigenvalues --- 0.99612 1.00821 1.19000 1.213131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.83069 -1.20012 0.13544 0.04124 0.19893 DIIS coeff's: 0.01189 -0.11346 0.05608 0.05517 -0.16265 DIIS coeff's: 0.16228 0.02322 -0.03665 -0.00257 0.00051 Cosine: 0.698 > 0.500 Length: 1.133 GDIIS step was calculated using 15 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00552763 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06253 -0.00009 0.00027 0.00009 0.00036 3.06289 R2 3.03440 0.00012 -0.00010 0.00012 0.00002 3.03442 R3 3.03762 0.00009 -0.00056 0.00013 -0.00043 3.03719 R4 2.79353 -0.00000 0.00009 -0.00008 0.00001 2.79354 R5 2.62484 -0.00042 0.00042 -0.00010 0.00032 2.62516 R6 1.83629 0.00011 0.00016 -0.00003 0.00013 1.83641 R7 1.83685 0.00009 0.00007 -0.00000 0.00007 1.83692 R8 2.32654 0.00011 0.00002 0.00003 0.00005 2.32659 R9 2.32623 0.00009 0.00001 0.00003 0.00005 2.32627 R10 2.77551 -0.00001 0.00012 0.00001 0.00013 2.77564 R11 2.63943 0.00000 -0.00007 0.00005 -0.00002 2.63941 R12 2.64223 -0.00009 -0.00011 -0.00004 -0.00015 2.64208 R13 2.63378 0.00001 0.00000 -0.00002 -0.00001 2.63377 R14 2.63570 0.00004 0.00003 -0.00003 0.00000 2.63571 R15 2.62610 -0.00002 -0.00001 -0.00000 -0.00001 2.62609 R16 2.04921 0.00002 0.00002 0.00001 0.00003 2.04925 R17 2.62996 -0.00004 -0.00002 -0.00002 -0.00005 2.62991 R18 2.04802 0.00008 0.00005 0.00004 0.00009 2.04811 R19 2.04641 0.00002 0.00005 -0.00001 0.00004 2.04644 R20 2.04617 0.00002 0.00005 -0.00000 0.00005 2.04621 A1 1.74296 0.00010 0.00017 0.00011 0.00028 1.74324 A2 1.76525 -0.00006 -0.00003 -0.00049 -0.00052 1.76473 A3 2.05191 -0.00015 -0.00060 0.00008 -0.00052 2.05139 A4 1.80239 -0.00002 -0.00023 0.00026 0.00003 1.80242 A5 2.02282 0.00007 0.00043 -0.00012 0.00030 2.02312 A6 2.03337 0.00007 0.00023 0.00014 0.00038 2.03375 A7 2.16675 -0.00051 -0.00233 0.00019 -0.00214 2.16461 A8 1.92978 0.00001 0.00030 -0.00016 0.00014 1.92993 A9 1.93038 0.00001 0.00033 0.00025 0.00058 1.93096 A10 2.17550 0.00002 -0.00006 0.00003 -0.00001 2.17549 A11 2.05357 -0.00002 0.00000 -0.00002 -0.00001 2.05357 A12 2.05411 0.00000 0.00002 -0.00001 0.00002 2.05413 A13 2.02742 0.00023 0.00066 -0.00028 0.00038 2.02780 A14 2.13283 -0.00028 -0.00077 0.00036 -0.00041 2.13242 A15 2.12156 0.00005 0.00016 -0.00007 0.00009 2.12165 A16 2.07855 -0.00001 0.00002 -0.00006 -0.00004 2.07851 A17 2.07744 -0.00000 -0.00009 0.00003 -0.00006 2.07738 A18 2.12720 0.00001 0.00007 0.00003 0.00010 2.12730 A19 2.08494 -0.00004 -0.00024 0.00013 -0.00011 2.08482 A20 2.08142 0.00001 0.00010 -0.00009 0.00001 2.08143 A21 2.11682 0.00004 0.00015 -0.00004 0.00011 2.11693 A22 2.07534 0.00002 0.00011 -0.00003 0.00008 2.07542 A23 2.09492 -0.00003 -0.00016 0.00016 0.00001 2.09493 A24 2.11292 0.00001 0.00004 -0.00014 -0.00009 2.11283 A25 2.08249 -0.00004 -0.00022 0.00006 -0.00015 2.08234 A26 2.08584 0.00001 -0.00000 -0.00000 -0.00000 2.08583 A27 2.11482 0.00002 0.00021 -0.00006 0.00016 2.11498 A28 2.07477 -0.00000 0.00012 -0.00012 -0.00001 2.07476 A29 2.08765 -0.00000 -0.00014 0.00007 -0.00007 2.08758 A30 2.12076 0.00001 0.00002 0.00005 0.00007 2.12083 D1 -3.10820 -0.00010 -0.00459 -0.00162 -0.00621 -3.11441 D2 -1.26226 -0.00012 -0.00480 -0.00144 -0.00623 -1.26849 D3 0.97203 -0.00018 -0.00490 -0.00160 -0.00651 0.96552 D4 -1.73601 -0.00008 -0.00095 -0.00225 -0.00319 -1.73921 D5 2.73142 -0.00003 -0.00091 -0.00182 -0.00273 2.72869 D6 0.48654 -0.00015 -0.00132 -0.00214 -0.00346 0.48308 D7 2.67663 0.00001 0.00106 0.00294 0.00400 2.68063 D8 -1.80795 0.00009 0.00118 0.00298 0.00416 -1.80380 D9 0.43039 0.00022 0.00171 0.00313 0.00484 0.43523 D10 2.44192 0.00004 -0.00366 0.00120 -0.00246 2.43946 D11 -0.75529 0.00009 -0.00256 0.00135 -0.00121 -0.75650 D12 -3.13680 0.00000 -0.00026 0.00004 -0.00023 -3.13703 D13 0.00207 0.00001 -0.00002 -0.00011 -0.00012 0.00195 D14 0.00525 -0.00001 -0.00059 0.00016 -0.00043 0.00482 D15 -3.13906 -0.00000 -0.00035 0.00002 -0.00033 -3.13938 D16 3.09506 0.00001 0.00091 -0.00002 0.00088 3.09593 D17 -0.04943 0.00002 0.00117 -0.00041 0.00076 -0.04867 D18 0.00869 -0.00002 -0.00017 -0.00019 -0.00035 0.00834 D19 -3.13579 -0.00002 0.00009 -0.00057 -0.00047 -3.13627 D20 -3.09692 -0.00003 -0.00090 0.00000 -0.00092 -3.09784 D21 0.04362 -0.00003 -0.00106 -0.00028 -0.00135 0.04227 D22 -0.01392 0.00002 0.00026 0.00015 0.00042 -0.01350 D23 3.12662 0.00002 0.00010 -0.00013 -0.00002 3.12660 D24 3.13874 -0.00001 -0.00031 0.00034 0.00003 3.13877 D25 0.00521 -0.00001 0.00006 -0.00031 -0.00025 0.00496 D26 -0.00005 -0.00001 -0.00057 0.00049 -0.00008 -0.00013 D27 -3.13358 -0.00001 -0.00020 -0.00016 -0.00035 -3.13394 D28 3.13917 0.00001 0.00041 -0.00037 0.00004 3.13920 D29 0.00151 0.00000 -0.00039 0.00053 0.00015 0.00165 D30 -0.00522 0.00001 0.00066 -0.00052 0.00014 -0.00508 D31 3.14030 0.00001 -0.00013 0.00038 0.00025 3.14055 D32 0.00092 0.00000 -0.00029 0.00036 0.00007 0.00100 D33 3.13851 0.00001 0.00052 -0.00056 -0.00004 3.13847 D34 -3.13771 -0.00000 -0.00055 0.00075 0.00019 -3.13752 D35 -0.00013 0.00000 0.00025 -0.00017 0.00008 -0.00005 D36 0.00945 -0.00001 0.00010 -0.00029 -0.00020 0.00925 D37 -3.14035 -0.00000 -0.00028 0.00036 0.00008 -3.14026 D38 -3.13108 -0.00001 0.00026 -0.00001 0.00024 -3.13084 D39 0.00231 -0.00001 -0.00012 0.00065 0.00052 0.00283 Item Value Threshold Converged? Maximum Force 0.000508 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.018711 0.010000 NO RMS Displacement 0.005527 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620813 0.000000 3 O 1.605746 2.469542 0.000000 4 O 1.607213 2.492833 2.519208 0.000000 5 O 1.478275 2.650980 2.615080 2.624983 0.000000 6 O 7.480123 6.259856 8.704269 7.471748 7.831168 7 O 7.218232 6.285666 8.633041 7.386861 7.148750 8 N 6.705618 5.605547 8.028900 6.808313 6.880367 9 C 2.660167 1.389173 3.823328 3.172376 3.289695 10 C 5.266739 4.136986 6.562876 5.448589 5.530984 11 C 3.798479 2.364943 4.738084 3.963137 4.638031 12 C 3.184072 2.439932 4.589193 3.788942 3.176242 13 C 4.537005 3.691760 5.953987 4.924869 4.482997 14 C 4.989360 3.644774 6.070286 5.064134 5.615430 15 H 2.149338 2.969319 0.971788 3.353627 2.679315 16 H 2.151561 3.326543 3.049851 0.972056 2.684557 17 H 4.001959 2.557952 4.618365 4.048976 5.097935 18 H 2.926913 2.691217 4.360701 3.760851 2.444219 19 H 5.913572 4.525129 6.886104 5.865075 6.642981 20 H 5.235701 4.592381 6.706522 5.656055 4.902768 6 7 8 9 10 6 O 0.000000 7 O 2.180467 0.000000 8 N 1.231177 1.231010 0.000000 9 C 4.913319 4.912825 4.218759 0.000000 10 C 2.313481 2.313733 1.468806 2.749954 0.000000 11 C 4.108659 4.710324 3.738462 1.396718 2.397601 12 C 4.716187 4.112346 3.743584 1.398126 2.403807 13 C 3.565948 2.721517 2.467878 2.402709 1.393731 14 C 2.720148 3.566460 2.467931 2.406387 1.394757 15 H 9.197728 8.996940 8.463576 4.293149 7.005038 16 H 8.016276 7.747703 7.286364 3.904966 5.990611 17 H 4.789067 5.681243 4.626162 2.146450 3.392953 18 H 5.682356 4.785488 4.625665 2.155486 3.395396 19 H 2.397454 3.885818 2.664570 3.399863 2.147143 20 H 3.884458 2.397561 2.663191 3.395886 2.145252 11 12 13 14 15 11 C 0.000000 12 C 2.439226 0.000000 13 C 2.802232 1.391688 0.000000 14 C 1.389665 2.811885 2.437511 0.000000 15 H 5.306551 4.903308 6.288929 6.607956 0.000000 16 H 4.775019 4.259518 5.343578 5.766917 3.771532 17 H 1.084414 3.411167 3.886288 2.161603 5.255781 18 H 3.415759 1.083811 2.160480 3.895505 4.528011 19 H 2.162580 3.894358 3.409141 1.082809 7.464207 20 H 3.884814 2.161031 1.082930 3.408704 6.963449 16 17 18 19 20 16 H 0.000000 17 H 4.953289 0.000000 18 H 4.059408 4.295011 0.000000 19 H 6.593416 2.518901 4.978070 0.000000 20 H 5.937081 4.969023 2.511463 4.286405 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.838201 0.181746 0.077666 2 8 0 -1.629303 -0.664623 -0.592602 3 8 0 -4.097118 -0.623382 -0.509969 4 8 0 -2.758882 -0.319500 1.602656 5 8 0 -2.849393 1.644340 -0.136791 6 8 0 4.571634 -0.826881 0.248731 7 8 0 4.287730 1.331444 0.124356 8 7 0 3.867289 0.174474 0.118414 9 6 0 -0.282637 -0.399021 -0.378722 10 6 0 2.422738 -0.025968 -0.056192 11 6 0 0.548417 -1.511301 -0.227054 12 6 0 0.229216 0.902039 -0.381077 13 6 0 1.598169 1.086831 -0.211917 14 6 0 1.915964 -1.325375 -0.064524 15 1 0 -4.474314 -0.156808 -1.274432 16 1 0 -3.111660 0.357390 2.204538 17 1 0 0.112075 -2.504017 -0.235740 18 1 0 -0.436708 1.746657 -0.514536 19 1 0 2.590421 -2.163469 0.058687 20 1 0 2.033630 2.078336 -0.206533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722031 0.2652003 0.2485735 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1467236732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1079.68050841 A.U. after 9 cycles Convg = 0.6113D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000357553 RMS 0.000058822 Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.36D+00 RLast= 1.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00318 0.00393 0.01005 0.01874 0.01914 Eigenvalues --- 0.01952 0.01966 0.01988 0.02022 0.02033 Eigenvalues --- 0.02134 0.02429 0.02608 0.05010 0.11825 Eigenvalues --- 0.14023 0.14367 0.14653 0.15762 0.15926 Eigenvalues --- 0.16001 0.16007 0.16061 0.17363 0.19893 Eigenvalues --- 0.21848 0.21895 0.23014 0.23289 0.24290 Eigenvalues --- 0.25000 0.25051 0.35839 0.37320 0.40157 Eigenvalues --- 0.42324 0.43006 0.43354 0.43542 0.43817 Eigenvalues --- 0.43917 0.44109 0.44854 0.46985 0.51803 Eigenvalues --- 0.60804 0.69105 0.77115 0.78635 0.89551 Eigenvalues --- 1.00161 1.00695 1.17889 1.211831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 4.23782 -3.30858 -0.90596 1.67730 -0.09513 DIIS coeff's: -0.74738 -0.04712 0.25147 -0.08081 0.07390 DIIS coeff's: -0.26177 0.11360 0.29308 -0.16587 -0.03156 DIIS coeff's: 0.00245 -0.00721 0.00177 Cosine: 0.642 > 0.500 Length: 1.576 GDIIS step was calculated using 18 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00767284 RMS(Int)= 0.00004729 Iteration 2 RMS(Cart)= 0.00005271 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 3.06289 -0.00011 0.00045 -0.00018 0.00027 3.06317 R2 3.03442 0.00011 -0.00006 0.00011 0.00006 3.03448 R3 3.03719 0.00023 -0.00065 0.00026 -0.00039 3.03680 R4 2.79354 -0.00000 0.00006 -0.00002 0.00004 2.79358 R5 2.62516 -0.00036 -0.00014 -0.00024 -0.00039 2.62477 R6 1.83641 0.00004 0.00043 -0.00018 0.00025 1.83666 R7 1.83692 0.00006 0.00042 -0.00015 0.00027 1.83719 R8 2.32659 0.00008 0.00024 -0.00002 0.00022 2.32681 R9 2.32627 0.00005 0.00020 -0.00004 0.00016 2.32643 R10 2.77564 -0.00004 -0.00038 0.00003 -0.00035 2.77529 R11 2.63941 0.00001 -0.00002 0.00026 0.00024 2.63966 R12 2.64208 0.00000 0.00009 -0.00009 -0.00000 2.64208 R13 2.63377 0.00001 0.00015 -0.00018 -0.00003 2.63374 R14 2.63571 0.00002 0.00012 -0.00005 0.00008 2.63578 R15 2.62609 -0.00001 -0.00018 -0.00002 -0.00020 2.62589 R16 2.04925 0.00001 0.00017 -0.00010 0.00008 2.04932 R17 2.62991 0.00000 -0.00019 0.00019 -0.00000 2.62991 R18 2.04811 0.00000 0.00002 0.00005 0.00007 2.04818 R19 2.04644 0.00000 -0.00001 0.00006 0.00005 2.04649 R20 2.04621 0.00000 0.00007 -0.00001 0.00006 2.04628 A1 1.74324 0.00002 0.00050 -0.00071 -0.00020 1.74304 A2 1.76473 -0.00005 -0.00198 0.00006 -0.00192 1.76281 A3 2.05139 -0.00001 0.00003 0.00063 0.00066 2.05204 A4 1.80242 0.00002 0.00062 0.00047 0.00109 1.80351 A5 2.02312 -0.00003 -0.00041 -0.00067 -0.00108 2.02205 A6 2.03375 0.00004 0.00107 0.00018 0.00125 2.03499 A7 2.16461 0.00001 0.00150 0.00034 0.00185 2.16646 A8 1.92993 -0.00003 0.00030 -0.00088 -0.00058 1.92935 A9 1.93096 -0.00001 0.00181 -0.00006 0.00175 1.93270 A10 2.17549 0.00001 0.00012 -0.00007 0.00005 2.17554 A11 2.05357 -0.00001 -0.00025 0.00027 0.00001 2.05358 A12 2.05413 -0.00000 0.00015 -0.00020 -0.00006 2.05407 A13 2.02780 0.00005 -0.00070 -0.00011 -0.00081 2.02699 A14 2.13242 -0.00005 0.00114 -0.00004 0.00110 2.13352 A15 2.12165 -0.00000 -0.00041 0.00015 -0.00026 2.12139 A16 2.07851 0.00000 0.00019 -0.00013 0.00006 2.07857 A17 2.07738 0.00000 0.00015 0.00001 0.00016 2.07753 A18 2.12730 -0.00001 -0.00034 0.00012 -0.00022 2.12708 A19 2.08482 0.00001 0.00034 -0.00010 0.00024 2.08507 A20 2.08143 -0.00001 -0.00025 0.00004 -0.00021 2.08122 A21 2.11693 0.00000 -0.00009 0.00006 -0.00003 2.11689 A22 2.07542 0.00000 0.00018 -0.00020 -0.00002 2.07540 A23 2.09493 -0.00002 0.00006 -0.00000 0.00006 2.09499 A24 2.11283 0.00002 -0.00024 0.00020 -0.00004 2.11279 A25 2.08234 0.00000 0.00019 0.00007 0.00026 2.08260 A26 2.08583 0.00000 -0.00006 -0.00002 -0.00008 2.08575 A27 2.11498 -0.00001 -0.00014 -0.00004 -0.00018 2.11481 A28 2.07476 0.00000 0.00005 -0.00004 0.00001 2.07477 A29 2.08758 -0.00000 -0.00019 0.00012 -0.00007 2.08751 A30 2.12083 0.00000 0.00014 -0.00008 0.00006 2.12089 D1 -3.11441 -0.00008 -0.00844 -0.00269 -0.01113 -3.12555 D2 -1.26849 -0.00007 -0.00812 -0.00237 -0.01049 -1.27898 D3 0.96552 -0.00007 -0.00832 -0.00167 -0.01000 0.95553 D4 -1.73921 -0.00009 -0.00806 -0.00287 -0.01094 -1.75014 D5 2.72869 -0.00004 -0.00627 -0.00285 -0.00912 2.71957 D6 0.48308 -0.00009 -0.00789 -0.00300 -0.01089 0.47218 D7 2.68063 0.00009 0.01731 0.00490 0.02221 2.70284 D8 -1.80380 0.00010 0.01744 0.00429 0.02173 -1.78207 D9 0.43523 0.00011 0.01816 0.00392 0.02208 0.45731 D10 2.43946 0.00006 0.00484 0.00155 0.00638 2.44584 D11 -0.75650 0.00005 0.00554 0.00149 0.00703 -0.74947 D12 -3.13703 -0.00000 -0.00018 0.00013 -0.00005 -3.13708 D13 0.00195 -0.00000 0.00030 -0.00031 -0.00001 0.00194 D14 0.00482 0.00000 -0.00014 0.00013 -0.00001 0.00481 D15 -3.13938 0.00001 0.00034 -0.00031 0.00003 -3.13936 D16 3.09593 -0.00002 0.00049 -0.00023 0.00026 3.09619 D17 -0.04867 -0.00001 0.00060 -0.00039 0.00021 -0.04847 D18 0.00834 -0.00001 -0.00027 -0.00016 -0.00043 0.00791 D19 -3.13627 0.00000 -0.00016 -0.00033 -0.00048 -3.13675 D20 -3.09784 0.00001 -0.00033 0.00025 -0.00009 -3.09793 D21 0.04227 0.00003 -0.00089 0.00024 -0.00065 0.04161 D22 -0.01350 0.00001 0.00040 0.00018 0.00058 -0.01292 D23 3.12660 0.00002 -0.00016 0.00018 0.00002 3.12662 D24 3.13877 -0.00001 0.00010 -0.00032 -0.00021 3.13856 D25 0.00496 -0.00000 0.00074 -0.00106 -0.00032 0.00464 D26 -0.00013 -0.00001 -0.00039 0.00013 -0.00025 -0.00038 D27 -3.13394 -0.00001 0.00025 -0.00061 -0.00036 -3.13430 D28 3.13920 0.00001 0.00003 0.00033 0.00037 3.13957 D29 0.00165 -0.00000 0.00007 0.00002 0.00009 0.00175 D30 -0.00508 0.00001 0.00053 -0.00012 0.00041 -0.00467 D31 3.14055 0.00000 0.00056 -0.00043 0.00013 3.14069 D32 0.00100 0.00000 -0.00020 0.00013 -0.00007 0.00093 D33 3.13847 0.00001 -0.00024 0.00045 0.00021 3.13868 D34 -3.13752 -0.00001 -0.00031 0.00030 -0.00001 -3.13753 D35 -0.00005 -0.00000 -0.00035 0.00062 0.00027 0.00022 D36 0.00925 0.00000 -0.00008 -0.00016 -0.00024 0.00901 D37 -3.14026 -0.00000 -0.00072 0.00060 -0.00013 -3.14039 D38 -3.13084 -0.00001 0.00049 -0.00016 0.00034 -3.13051 D39 0.00283 -0.00002 -0.00015 0.00060 0.00045 0.00328 Item Value Threshold Converged? Maximum Force 0.000358 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.052356 0.010000 NO RMS Displacement 0.007670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620958 0.000000 3 O 1.605776 2.469467 0.000000 4 O 1.607006 2.490820 2.520158 0.000000 5 O 1.478296 2.651651 2.614244 2.625831 0.000000 6 O 7.483140 6.259620 8.706373 7.483326 7.830057 7 O 7.220410 6.285660 8.633050 7.398361 7.146666 8 N 6.708157 5.605387 8.029896 6.819612 6.878767 9 C 2.661416 1.388969 3.823642 3.177141 3.288496 10 C 5.269238 4.137021 6.563929 5.458827 5.529634 11 C 3.800798 2.364285 4.740675 3.969484 4.637524 12 C 3.184883 2.440496 4.587730 3.795349 3.173923 13 C 4.538560 3.692015 5.953218 4.933909 4.480875 14 C 4.991983 3.644281 6.072612 5.073013 5.614590 15 H 2.149065 2.974270 0.971918 3.352684 2.675344 16 H 2.152661 3.329867 3.041950 0.972199 2.691720 17 H 4.004166 2.556830 4.622259 4.053036 5.097956 18 H 2.926628 2.692376 4.357499 3.765379 2.440999 19 H 5.916491 4.524483 6.889313 5.874181 6.642430 20 H 5.236888 4.592788 6.704866 5.665248 4.900161 6 7 8 9 10 6 O 0.000000 7 O 2.180671 0.000000 8 N 1.231293 1.231094 0.000000 9 C 4.913575 4.912844 4.218856 0.000000 10 C 2.313422 2.313595 1.468619 2.750237 0.000000 11 C 4.108637 4.710146 3.738295 1.396846 2.397550 12 C 4.716295 4.112202 3.743541 1.398126 2.403974 13 C 3.565936 2.721364 2.467748 2.402696 1.393715 14 C 2.720234 3.566481 2.467917 2.406579 1.394797 15 H 9.199713 8.995130 8.463795 4.295381 7.005919 16 H 8.044492 7.778616 7.315437 3.920395 6.017209 17 H 4.789093 5.681145 4.626060 2.146470 3.392938 18 H 5.682417 4.785207 4.625556 2.155554 3.395532 19 H 2.397558 3.885949 2.664628 3.400080 2.147164 20 H 3.884456 2.397334 2.663066 3.395838 2.145208 11 12 13 14 15 11 C 0.000000 12 C 2.439158 0.000000 13 C 2.801956 1.391688 0.000000 14 C 1.389561 2.811938 2.437381 0.000000 15 H 5.311738 4.901424 6.287050 6.611700 0.000000 16 H 4.791000 4.281137 5.370151 5.788694 3.760824 17 H 1.084454 3.411096 3.886051 2.161522 5.263775 18 H 3.415814 1.083849 2.160485 3.895597 4.523258 19 H 2.162551 3.894444 3.409057 1.082842 7.469242 20 H 3.884566 2.160947 1.082956 3.408618 6.959576 16 17 18 19 20 16 H 0.000000 17 H 4.963201 0.000000 18 H 4.079008 4.295076 0.000000 19 H 6.614600 2.518861 4.978195 0.000000 20 H 5.965327 4.968814 2.511294 4.286367 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.839257 0.181845 0.077277 2 8 0 -1.628191 -0.666193 -0.587294 3 8 0 -4.096309 -0.618115 -0.521386 4 8 0 -2.768745 -0.325049 1.600613 5 8 0 -2.846370 1.644989 -0.133721 6 8 0 4.573733 -0.826481 0.245347 7 8 0 4.288794 1.332078 0.123855 8 7 0 3.868777 0.174868 0.117210 9 6 0 -0.281743 -0.399177 -0.375127 10 6 0 2.424215 -0.025835 -0.055417 11 6 0 0.550048 -1.511359 -0.225608 12 6 0 0.229825 0.901997 -0.376155 13 6 0 1.598972 1.086799 -0.208584 14 6 0 1.917646 -1.325360 -0.064492 15 1 0 -4.472674 -0.142821 -1.281038 16 1 0 -3.141120 0.341288 2.202696 17 1 0 0.113898 -2.504198 -0.234811 18 1 0 -0.436368 1.746720 -0.507910 19 1 0 2.592506 -2.163449 0.056827 20 1 0 2.034096 2.078476 -0.202391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732882 0.2649970 0.2483711 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0069682174 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68051898 A.U. after 11 cycles Convg = 0.4349D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000342103 RMS 0.000077418 Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.95D+00 RLast= 4.71D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00324 0.00753 0.01876 0.01915 Eigenvalues --- 0.01951 0.01964 0.01987 0.02021 0.02022 Eigenvalues --- 0.02141 0.02427 0.02718 0.05003 0.11809 Eigenvalues --- 0.13713 0.14473 0.14618 0.15686 0.15962 Eigenvalues --- 0.16001 0.16007 0.16044 0.17358 0.19167 Eigenvalues --- 0.21777 0.21964 0.22946 0.22999 0.24283 Eigenvalues --- 0.24999 0.25068 0.31829 0.36812 0.39934 Eigenvalues --- 0.40962 0.42341 0.43084 0.43508 0.43815 Eigenvalues --- 0.43909 0.43981 0.44701 0.45577 0.50169 Eigenvalues --- 0.57158 0.63889 0.77071 0.79650 0.93146 Eigenvalues --- 0.99663 1.00885 1.18900 1.212691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.491 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.51367 -1.30127 -1.48266 1.66338 0.50570 DIIS coeff's: -0.92387 0.20492 -0.04767 -0.10003 -0.12567 DIIS coeff's: 0.17102 -0.05717 -0.06785 -0.04202 0.08208 DIIS coeff's: 0.00777 -0.00033 Cosine: 0.845 > 0.500 Length: 1.116 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01642056 RMS(Int)= 0.00016657 Iteration 2 RMS(Cart)= 0.00021418 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06317 -0.00034 0.00004 -0.00060 -0.00056 3.06260 R2 3.03448 0.00019 0.00049 0.00005 0.00054 3.03502 R3 3.03680 0.00032 0.00043 -0.00001 0.00042 3.03722 R4 2.79358 -0.00006 -0.00005 0.00003 -0.00002 2.79355 R5 2.62477 -0.00032 -0.00124 -0.00004 -0.00128 2.62349 R6 1.83666 -0.00008 0.00020 -0.00018 0.00002 1.83668 R7 1.83719 -0.00006 0.00035 -0.00021 0.00014 1.83733 R8 2.32681 -0.00006 0.00033 -0.00015 0.00018 2.32698 R9 2.32643 -0.00005 0.00025 -0.00013 0.00013 2.32656 R10 2.77529 0.00002 -0.00051 0.00003 -0.00048 2.77481 R11 2.63966 -0.00003 0.00034 -0.00007 0.00026 2.63992 R12 2.64208 -0.00000 0.00035 -0.00001 0.00034 2.64241 R13 2.63374 0.00002 -0.00006 0.00004 -0.00003 2.63371 R14 2.63578 0.00002 0.00008 0.00003 0.00011 2.63590 R15 2.62589 0.00003 -0.00030 0.00011 -0.00019 2.62570 R16 2.04932 -0.00002 0.00016 -0.00014 0.00002 2.04935 R17 2.62991 0.00000 -0.00014 0.00017 0.00004 2.62994 R18 2.04818 -0.00004 -0.00004 -0.00010 -0.00014 2.04803 R19 2.04649 -0.00002 0.00002 -0.00003 -0.00001 2.04648 R20 2.04628 -0.00002 0.00003 -0.00005 -0.00002 2.04625 A1 1.74304 0.00011 0.00011 0.00058 0.00070 1.74374 A2 1.76281 -0.00008 -0.00337 -0.00033 -0.00369 1.75912 A3 2.05204 0.00000 0.00184 0.00038 0.00222 2.05427 A4 1.80351 0.00001 0.00208 0.00015 0.00223 1.80574 A5 2.02205 -0.00004 -0.00286 -0.00010 -0.00297 2.01908 A6 2.03499 0.00001 0.00198 -0.00057 0.00141 2.03640 A7 2.16646 -0.00012 0.00472 0.00059 0.00531 2.17177 A8 1.92935 -0.00005 -0.00145 -0.00037 -0.00183 1.92752 A9 1.93270 -0.00008 0.00180 -0.00038 0.00142 1.93413 A10 2.17554 -0.00004 -0.00006 -0.00010 -0.00015 2.17538 A11 2.05358 -0.00001 -0.00002 -0.00005 -0.00007 2.05351 A12 2.05407 0.00004 0.00008 0.00014 0.00023 2.05429 A13 2.02699 0.00014 -0.00211 0.00024 -0.00187 2.02513 A14 2.13352 -0.00018 0.00264 -0.00043 0.00221 2.13573 A15 2.12139 0.00004 -0.00060 0.00017 -0.00043 2.12096 A16 2.07857 0.00001 0.00005 0.00022 0.00027 2.07884 A17 2.07753 -0.00002 0.00027 -0.00017 0.00010 2.07763 A18 2.12708 0.00001 -0.00032 -0.00004 -0.00037 2.12671 A19 2.08507 -0.00002 0.00064 -0.00022 0.00042 2.08549 A20 2.08122 0.00001 -0.00038 0.00008 -0.00030 2.08092 A21 2.11689 0.00001 -0.00027 0.00014 -0.00013 2.11677 A22 2.07540 -0.00000 -0.00013 -0.00001 -0.00014 2.07527 A23 2.09499 -0.00001 0.00032 -0.00003 0.00031 2.09530 A24 2.11279 0.00002 -0.00023 0.00004 -0.00017 2.11262 A25 2.08260 -0.00002 0.00057 -0.00008 0.00049 2.08309 A26 2.08575 0.00002 -0.00003 0.00002 -0.00000 2.08575 A27 2.11481 0.00000 -0.00054 0.00005 -0.00049 2.11432 A28 2.07477 -0.00000 -0.00016 0.00017 0.00001 2.07478 A29 2.08751 0.00001 0.00013 -0.00004 0.00008 2.08760 A30 2.12089 -0.00001 0.00004 -0.00013 -0.00009 2.12080 D1 -3.12555 -0.00002 -0.00703 -0.00078 -0.00782 -3.13336 D2 -1.27898 -0.00001 -0.00561 -0.00056 -0.00618 -1.28516 D3 0.95553 -0.00006 -0.00458 -0.00133 -0.00590 0.94963 D4 -1.75014 -0.00009 -0.01705 -0.00212 -0.01917 -1.76932 D5 2.71957 -0.00004 -0.01404 -0.00198 -0.01601 2.70356 D6 0.47218 -0.00003 -0.01634 -0.00127 -0.01761 0.45458 D7 2.70284 0.00001 0.03533 0.00211 0.03745 2.74029 D8 -1.78207 0.00011 0.03503 0.00267 0.03769 -1.74438 D9 0.45731 0.00006 0.03435 0.00225 0.03660 0.49391 D10 2.44584 0.00009 0.02838 0.00039 0.02877 2.47462 D11 -0.74947 0.00006 0.02703 0.00004 0.02707 -0.72240 D12 -3.13708 0.00000 0.00085 -0.00001 0.00084 -3.13624 D13 0.00194 0.00000 0.00068 -0.00005 0.00063 0.00256 D14 0.00481 0.00000 0.00106 -0.00025 0.00080 0.00562 D15 -3.13936 0.00000 0.00088 -0.00029 0.00059 -3.13876 D16 3.09619 -0.00003 -0.00072 -0.00039 -0.00108 3.09511 D17 -0.04847 -0.00002 -0.00114 0.00027 -0.00085 -0.04932 D18 0.00791 -0.00000 0.00054 -0.00002 0.00052 0.00843 D19 -3.13675 0.00001 0.00012 0.00064 0.00075 -3.13600 D20 -3.09793 0.00002 0.00084 0.00018 0.00105 -3.09688 D21 0.04161 0.00005 0.00223 -0.00027 0.00198 0.04359 D22 -0.01292 -0.00000 -0.00060 -0.00019 -0.00079 -0.01371 D23 3.12662 0.00003 0.00079 -0.00064 0.00014 3.12676 D24 3.13856 -0.00000 -0.00036 0.00003 -0.00033 3.13822 D25 0.00464 -0.00000 -0.00038 0.00073 0.00035 0.00499 D26 -0.00038 -0.00000 -0.00018 0.00007 -0.00012 -0.00050 D27 -3.13430 -0.00000 -0.00020 0.00076 0.00057 -3.13373 D28 3.13957 -0.00000 0.00030 -0.00024 0.00005 3.13962 D29 0.00175 -0.00000 0.00050 -0.00050 -0.00000 0.00174 D30 -0.00467 -0.00000 0.00012 -0.00028 -0.00016 -0.00484 D31 3.14069 -0.00000 0.00031 -0.00053 -0.00022 3.14047 D32 0.00093 0.00001 -0.00029 0.00025 -0.00004 0.00089 D33 3.13868 0.00000 -0.00049 0.00051 0.00002 3.13870 D34 -3.13753 -0.00001 0.00014 -0.00042 -0.00027 -3.13781 D35 0.00022 -0.00001 -0.00006 -0.00016 -0.00022 0.00000 D36 0.00901 0.00000 0.00042 0.00016 0.00058 0.00960 D37 -3.14039 0.00000 0.00044 -0.00055 -0.00011 -3.14050 D38 -3.13051 -0.00003 -0.00098 0.00062 -0.00036 -3.13086 D39 0.00328 -0.00003 -0.00096 -0.00009 -0.00105 0.00223 Item Value Threshold Converged? Maximum Force 0.000342 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.070179 0.010000 NO RMS Displacement 0.016379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620660 0.000000 3 O 1.606062 2.470185 0.000000 4 O 1.607229 2.486967 2.522778 0.000000 5 O 1.478286 2.653161 2.612055 2.627153 0.000000 6 O 7.492348 6.258508 8.709781 7.503526 7.841868 7 O 7.225567 6.285872 8.635963 7.404671 7.156177 8 N 6.715136 5.604813 8.032871 6.832415 6.889171 9 C 2.664274 1.388293 3.824994 3.179697 3.293257 10 C 5.275815 4.136720 6.566877 5.470032 5.539309 11 C 3.809527 2.362455 4.743539 3.989536 4.646114 12 C 3.183625 2.441549 4.588781 3.785934 3.177080 13 C 4.540440 3.692354 5.954970 4.931765 4.487283 14 C 5.001185 3.642871 6.075778 5.093821 5.624962 15 H 2.148089 2.983201 0.971929 3.351349 2.666913 16 H 2.153884 3.333836 3.028061 0.972275 2.702342 17 H 4.014701 2.554151 4.625340 4.081022 5.106547 18 H 2.918997 2.694893 4.357755 3.741532 2.437626 19 H 5.927400 4.522563 6.892755 5.901317 6.653930 20 H 5.236631 4.593376 6.706104 5.657452 4.904967 6 7 8 9 10 6 O 0.000000 7 O 2.180725 0.000000 8 N 1.231386 1.231160 0.000000 9 C 4.913838 4.913361 4.219129 0.000000 10 C 2.313224 2.313581 1.468364 2.750766 0.000000 11 C 4.108385 4.710107 3.738055 1.396985 2.397524 12 C 4.716448 4.112571 3.743655 1.398303 2.404321 13 C 3.565911 2.721703 2.467709 2.402769 1.393701 14 C 2.720083 3.566555 2.467815 2.406910 1.394856 15 H 9.204826 9.001387 8.469477 4.302259 7.012167 16 H 8.095824 7.817537 7.359723 3.941290 6.057278 17 H 4.788776 5.681080 4.625803 2.146422 3.392889 18 H 5.682342 4.785244 4.625395 2.155838 3.395649 19 H 2.397561 3.886139 2.664726 3.400304 2.147257 20 H 3.884667 2.397882 2.663212 3.395763 2.145187 11 12 13 14 15 11 C 0.000000 12 C 2.439140 0.000000 13 C 2.801538 1.391706 0.000000 14 C 1.389461 2.812116 2.437173 0.000000 15 H 5.317562 4.908737 6.293698 6.617223 0.000000 16 H 4.829110 4.295579 5.396347 5.833976 3.741251 17 H 1.084467 3.411059 3.885647 2.161368 5.268739 18 H 3.415930 1.083773 2.160337 3.895708 4.531593 19 H 2.162394 3.894615 3.408940 1.082830 7.474003 20 H 3.884145 2.160667 1.082949 3.408482 6.965961 16 17 18 19 20 16 H 0.000000 17 H 5.002920 0.000000 18 H 4.075087 4.295246 0.000000 19 H 6.665999 2.518558 4.978296 0.000000 20 H 5.986605 4.968406 2.510657 4.286390 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.842669 0.182265 0.071097 2 8 0 -1.625238 -0.677374 -0.565630 3 8 0 -4.094587 -0.630847 -0.521342 4 8 0 -2.778297 -0.295056 1.604460 5 8 0 -2.853801 1.640698 -0.170107 6 8 0 4.580229 -0.822318 0.234428 7 8 0 4.290049 1.335911 0.118663 8 7 0 3.872341 0.177795 0.112041 9 6 0 -0.279728 -0.404778 -0.359105 10 6 0 2.427577 -0.025831 -0.053143 11 6 0 0.555746 -1.515140 -0.215415 12 6 0 0.229211 0.897614 -0.361686 13 6 0 1.598828 1.084933 -0.200729 14 6 0 1.923679 -1.326463 -0.061263 15 1 0 -4.474603 -0.161345 -1.282789 16 1 0 -3.185563 0.366097 2.189550 17 1 0 0.121803 -2.508967 -0.223861 18 1 0 -0.439166 1.741252 -0.488618 19 1 0 2.600859 -2.163333 0.055342 20 1 0 2.031597 2.077641 -0.196092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769454 0.2645122 0.2478506 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.7055465345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68052420 A.U. after 11 cycles Convg = 0.9575D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000579634 RMS 0.000110445 Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 8.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00327 0.00687 0.01876 0.01914 Eigenvalues --- 0.01949 0.01963 0.01987 0.02022 0.02022 Eigenvalues --- 0.02146 0.02427 0.02745 0.04993 0.11844 Eigenvalues --- 0.13742 0.14494 0.14692 0.15645 0.15967 Eigenvalues --- 0.16003 0.16007 0.16046 0.17373 0.18491 Eigenvalues --- 0.21632 0.21850 0.22148 0.22963 0.24123 Eigenvalues --- 0.25000 0.25076 0.30346 0.36770 0.39751 Eigenvalues --- 0.40576 0.42343 0.43087 0.43507 0.43813 Eigenvalues --- 0.43906 0.43966 0.44647 0.45248 0.50101 Eigenvalues --- 0.54761 0.63790 0.77039 0.79137 0.93827 Eigenvalues --- 0.99686 1.00832 1.19407 1.213961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65282 0.96452 -0.61734 Cosine: 0.984 > 0.500 Length: 0.983 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00670361 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06260 -0.00051 0.00036 -0.00050 -0.00013 3.06247 R2 3.03502 0.00015 -0.00015 0.00045 0.00029 3.03531 R3 3.03722 0.00021 -0.00039 0.00055 0.00016 3.03739 R4 2.79355 -0.00006 0.00003 -0.00009 -0.00006 2.79350 R5 2.62349 -0.00015 0.00021 -0.00030 -0.00009 2.62340 R6 1.83668 -0.00006 0.00015 -0.00011 0.00003 1.83671 R7 1.83733 -0.00010 0.00012 -0.00014 -0.00003 1.83731 R8 2.32698 -0.00013 0.00007 -0.00018 -0.00010 2.32688 R9 2.32656 -0.00011 0.00005 -0.00016 -0.00011 2.32645 R10 2.77481 0.00006 -0.00005 0.00024 0.00019 2.77500 R11 2.63992 -0.00005 0.00006 -0.00011 -0.00005 2.63987 R12 2.64241 -0.00011 -0.00012 -0.00003 -0.00014 2.64227 R13 2.63371 0.00001 -0.00001 0.00000 -0.00000 2.63371 R14 2.63590 0.00000 0.00001 -0.00002 -0.00001 2.63588 R15 2.62570 0.00003 -0.00006 0.00010 0.00004 2.62574 R16 2.04935 -0.00002 0.00004 -0.00007 -0.00003 2.04931 R17 2.62994 -0.00004 -0.00001 -0.00004 -0.00005 2.62989 R18 2.04803 0.00004 0.00010 -0.00007 0.00003 2.04806 R19 2.04648 -0.00000 0.00004 -0.00004 -0.00000 2.04647 R20 2.04625 -0.00001 0.00005 -0.00006 -0.00001 2.04624 A1 1.74374 0.00008 -0.00037 0.00077 0.00040 1.74415 A2 1.75912 0.00003 0.00010 -0.00048 -0.00038 1.75873 A3 2.05427 -0.00014 -0.00037 -0.00014 -0.00051 2.05376 A4 1.80574 -0.00004 -0.00010 0.00003 -0.00007 1.80567 A5 2.01908 0.00009 0.00037 -0.00008 0.00028 2.01936 A6 2.03640 -0.00000 0.00028 -0.00002 0.00026 2.03666 A7 2.17177 -0.00058 -0.00071 -0.00140 -0.00211 2.16967 A8 1.92752 -0.00001 0.00028 -0.00043 -0.00015 1.92737 A9 1.93413 -0.00005 0.00058 -0.00049 0.00009 1.93422 A10 2.17538 -0.00002 0.00008 -0.00008 0.00000 2.17538 A11 2.05351 0.00003 0.00003 0.00001 0.00004 2.05355 A12 2.05429 -0.00001 -0.00012 0.00007 -0.00004 2.05425 A13 2.02513 0.00028 0.00015 0.00068 0.00083 2.02595 A14 2.13573 -0.00037 -0.00009 -0.00081 -0.00089 2.13484 A15 2.12096 0.00009 -0.00001 0.00015 0.00014 2.12110 A16 2.07884 -0.00003 -0.00005 -0.00001 -0.00007 2.07877 A17 2.07763 -0.00000 0.00006 -0.00012 -0.00005 2.07757 A18 2.12671 0.00003 -0.00001 0.00013 0.00012 2.12683 A19 2.08549 -0.00008 0.00000 -0.00019 -0.00019 2.08530 A20 2.08092 0.00004 -0.00003 0.00010 0.00008 2.08100 A21 2.11677 0.00004 0.00002 0.00009 0.00011 2.11688 A22 2.07527 0.00002 0.00004 0.00007 0.00011 2.07537 A23 2.09530 -0.00001 -0.00007 0.00004 -0.00003 2.09527 A24 2.11262 -0.00001 0.00003 -0.00011 -0.00008 2.11254 A25 2.08309 -0.00006 -0.00001 -0.00019 -0.00020 2.08288 A26 2.08575 0.00002 -0.00005 0.00011 0.00006 2.08581 A27 2.11432 0.00004 0.00006 0.00009 0.00015 2.11447 A28 2.07478 -0.00001 -0.00000 0.00003 0.00003 2.07482 A29 2.08760 0.00001 -0.00007 0.00006 -0.00001 2.08759 A30 2.12080 -0.00000 0.00007 -0.00010 -0.00002 2.12078 D1 -3.13336 -0.00002 -0.00416 -0.00238 -0.00654 -3.13990 D2 -1.28516 -0.00004 -0.00433 -0.00227 -0.00660 -1.29177 D3 0.94963 -0.00011 -0.00412 -0.00279 -0.00691 0.94272 D4 -1.76932 0.00000 -0.00010 -0.00328 -0.00337 -1.77269 D5 2.70356 -0.00005 -0.00007 -0.00300 -0.00307 2.70049 D6 0.45458 -0.00007 -0.00061 -0.00294 -0.00355 0.45103 D7 2.74029 -0.00007 0.00071 0.00334 0.00405 2.74435 D8 -1.74438 0.00000 0.00033 0.00402 0.00435 -1.74003 D9 0.49391 0.00008 0.00092 0.00393 0.00485 0.49876 D10 2.47462 -0.00004 -0.00605 0.00180 -0.00425 2.47037 D11 -0.72240 0.00003 -0.00505 0.00229 -0.00277 -0.72517 D12 -3.13624 -0.00001 -0.00032 -0.00015 -0.00048 -3.13672 D13 0.00256 -0.00000 -0.00023 -0.00009 -0.00031 0.00225 D14 0.00562 -0.00000 -0.00029 -0.00007 -0.00035 0.00527 D15 -3.13876 0.00000 -0.00019 -0.00000 -0.00019 -3.13895 D16 3.09511 0.00003 0.00054 0.00047 0.00101 3.09612 D17 -0.04932 0.00003 0.00042 0.00058 0.00101 -0.04831 D18 0.00843 -0.00001 -0.00045 0.00002 -0.00042 0.00801 D19 -3.13600 -0.00002 -0.00056 0.00013 -0.00043 -3.13642 D20 -3.09688 -0.00006 -0.00042 -0.00064 -0.00106 -3.09794 D21 0.04359 -0.00007 -0.00109 -0.00019 -0.00128 0.04232 D22 -0.01371 0.00002 0.00063 -0.00012 0.00052 -0.01319 D23 3.12676 0.00001 -0.00004 0.00034 0.00030 3.12707 D24 3.13822 0.00000 -0.00002 0.00017 0.00016 3.13838 D25 0.00499 -0.00001 -0.00032 0.00008 -0.00024 0.00475 D26 -0.00050 -0.00000 -0.00012 0.00011 -0.00001 -0.00051 D27 -3.13373 -0.00001 -0.00042 0.00001 -0.00041 -3.13414 D28 3.13962 0.00000 0.00021 -0.00026 -0.00006 3.13957 D29 0.00174 0.00000 0.00006 -0.00004 0.00002 0.00176 D30 -0.00484 0.00001 0.00031 -0.00020 0.00011 -0.00473 D31 3.14047 0.00001 0.00016 0.00003 0.00019 3.14066 D32 0.00089 0.00000 -0.00003 0.00013 0.00010 0.00100 D33 3.13870 0.00000 0.00012 -0.00010 0.00002 3.13873 D34 -3.13781 0.00000 0.00009 0.00002 0.00011 -3.13770 D35 0.00000 0.00000 0.00024 -0.00021 0.00003 0.00003 D36 0.00960 -0.00001 -0.00035 0.00005 -0.00030 0.00930 D37 -3.14050 -0.00000 -0.00004 0.00014 0.00010 -3.14039 D38 -3.13086 0.00000 0.00033 -0.00042 -0.00008 -3.13095 D39 0.00223 0.00001 0.00064 -0.00032 0.00032 0.00255 Item Value Threshold Converged? Maximum Force 0.000580 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.021625 0.010000 NO RMS Displacement 0.006703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620589 0.000000 3 O 1.606217 2.470667 0.000000 4 O 1.607316 2.486583 2.522900 0.000000 5 O 1.478255 2.652667 2.612395 2.627411 0.000000 6 O 7.488954 6.258689 8.710573 7.502542 7.831210 7 O 7.221872 6.285560 8.633520 7.407446 7.144241 8 N 6.711680 5.604778 8.032116 6.833390 6.878103 9 C 2.662699 1.388245 3.824893 3.181101 3.287952 10 C 5.272554 4.136573 6.566136 5.471004 5.529122 11 C 3.807745 2.363004 4.746423 3.986866 4.640502 12 C 3.180996 2.440840 4.585042 3.790945 3.168235 13 C 4.537250 3.691926 5.951818 4.935857 4.476665 14 C 4.998561 3.643188 6.077730 5.091876 5.616849 15 H 2.148137 2.985217 0.971947 3.350876 2.666532 16 H 2.154016 3.334211 3.026207 0.972261 2.703812 17 H 4.013740 2.555115 4.630969 4.075451 5.103089 18 H 2.916672 2.693759 4.351181 3.749407 2.428883 19 H 5.924866 4.523086 6.896095 5.897754 6.646014 20 H 5.233263 4.592815 6.701458 5.662983 4.893513 6 7 8 9 10 6 O 0.000000 7 O 2.180627 0.000000 8 N 1.231333 1.231102 0.000000 9 C 4.913736 4.913225 4.219045 0.000000 10 C 2.313297 2.313595 1.468467 2.750579 0.000000 11 C 4.108464 4.710152 3.738156 1.396960 2.397559 12 C 4.716352 4.112484 3.743598 1.398228 2.404151 13 C 3.565923 2.721651 2.467746 2.402754 1.393699 14 C 2.720140 3.566527 2.467859 2.406773 1.394849 15 H 9.205190 8.996319 8.467294 4.302080 7.010289 16 H 8.095023 7.821777 7.361519 3.943621 6.059124 17 H 4.788903 5.681131 4.625920 2.146433 3.392940 18 H 5.682268 4.785190 4.625363 2.155765 3.395504 19 H 2.397585 3.886057 2.664706 3.400185 2.147241 20 H 3.884659 2.397851 2.663249 3.395777 2.145220 11 12 13 14 15 11 C 0.000000 12 C 2.439146 0.000000 13 C 2.801726 1.391678 0.000000 14 C 1.389482 2.811996 2.437248 0.000000 15 H 5.321860 4.902486 6.287903 6.619797 0.000000 16 H 4.826629 4.302599 5.402267 5.832151 3.738343 17 H 1.084450 3.411050 3.885816 2.161439 5.277385 18 H 3.415916 1.083787 2.160275 3.895602 4.520741 19 H 2.162394 3.894488 3.408982 1.082824 7.478728 20 H 3.884331 2.160727 1.082947 3.408555 6.957508 16 17 18 19 20 16 H 0.000000 17 H 4.997075 0.000000 18 H 4.086161 4.295204 0.000000 19 H 6.662045 2.518648 4.978183 0.000000 20 H 5.994605 4.968574 2.510697 4.286420 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840616 0.182483 0.072893 2 8 0 -1.626037 -0.676978 -0.569317 3 8 0 -4.095696 -0.619528 -0.528344 4 8 0 -2.780455 -0.308898 1.602072 5 8 0 -2.843972 1.642965 -0.155622 6 8 0 4.578884 -0.821865 0.236377 7 8 0 4.288349 1.336195 0.120204 8 7 0 3.870942 0.178036 0.113105 9 6 0 -0.280400 -0.405426 -0.362569 10 6 0 2.426299 -0.025882 -0.053676 11 6 0 0.555024 -1.515702 -0.218176 12 6 0 0.228146 0.897041 -0.363963 13 6 0 1.597521 1.084797 -0.201709 14 6 0 1.922764 -1.326643 -0.062597 15 1 0 -4.474189 -0.139980 -1.284292 16 1 0 -3.188859 0.347040 2.192193 17 1 0 0.121275 -2.509590 -0.227195 18 1 0 -0.440364 1.740544 -0.491206 19 1 0 2.600046 -2.163343 0.054577 20 1 0 2.030032 2.077610 -0.196028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759542 0.2647229 0.2480467 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8571690666 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68052741 A.U. after 10 cycles Convg = 0.6501D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000389241 RMS 0.000050050 Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00316 0.00664 0.01876 0.01913 Eigenvalues --- 0.01945 0.01961 0.01987 0.02022 0.02024 Eigenvalues --- 0.02144 0.02426 0.02727 0.05030 0.11860 Eigenvalues --- 0.13713 0.14497 0.14764 0.15647 0.15932 Eigenvalues --- 0.15998 0.16008 0.16023 0.17351 0.17868 Eigenvalues --- 0.21140 0.21871 0.22061 0.22959 0.24131 Eigenvalues --- 0.24998 0.25086 0.30741 0.36737 0.39521 Eigenvalues --- 0.40463 0.42531 0.43083 0.43529 0.43804 Eigenvalues --- 0.43895 0.43945 0.44507 0.45308 0.50892 Eigenvalues --- 0.53215 0.63584 0.76998 0.78760 0.92539 Eigenvalues --- 0.99631 1.00709 1.19313 1.213661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.48805 -1.51504 -0.03035 -0.90422 1.02252 DIIS coeff's: -0.07519 0.22338 -0.11681 -0.14492 0.00522 DIIS coeff's: 0.06741 0.02142 -0.05296 0.07563 -0.07833 DIIS coeff's: 0.02013 -0.00949 0.00355 Cosine: 0.752 > 0.500 Length: 2.393 GDIIS step was calculated using 18 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00512398 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06247 -0.00039 -0.00068 -0.00022 -0.00090 3.06157 R2 3.03531 0.00005 0.00004 0.00008 0.00012 3.03543 R3 3.03739 0.00016 0.00025 0.00012 0.00038 3.03776 R4 2.79350 -0.00002 -0.00001 0.00003 0.00002 2.79351 R5 2.62340 0.00011 -0.00014 0.00021 0.00007 2.62347 R6 1.83671 -0.00007 -0.00022 0.00006 -0.00015 1.83656 R7 1.83731 -0.00007 -0.00020 0.00004 -0.00016 1.83715 R8 2.32688 -0.00006 -0.00013 0.00003 -0.00010 2.32678 R9 2.32645 -0.00004 -0.00011 0.00004 -0.00007 2.32638 R10 2.77500 0.00003 -0.00002 0.00009 0.00007 2.77507 R11 2.63987 -0.00004 -0.00012 0.00001 -0.00011 2.63976 R12 2.64227 0.00000 0.00005 0.00000 0.00006 2.64233 R13 2.63371 0.00001 -0.00000 0.00002 0.00001 2.63372 R14 2.63588 -0.00002 -0.00003 -0.00005 -0.00008 2.63580 R15 2.62574 0.00003 0.00009 -0.00001 0.00007 2.62581 R16 2.04931 -0.00001 -0.00006 0.00003 -0.00002 2.04929 R17 2.62989 0.00000 0.00004 -0.00004 0.00000 2.62989 R18 2.04806 -0.00001 -0.00008 0.00004 -0.00004 2.04802 R19 2.04647 -0.00001 -0.00004 0.00002 -0.00002 2.04646 R20 2.04624 -0.00001 -0.00007 0.00004 -0.00003 2.04621 A1 1.74415 -0.00000 0.00002 -0.00002 0.00000 1.74415 A2 1.75873 0.00002 -0.00007 0.00001 -0.00006 1.75867 A3 2.05376 0.00002 0.00050 -0.00006 0.00044 2.05420 A4 1.80567 0.00000 0.00029 0.00009 0.00038 1.80606 A5 2.01936 -0.00002 -0.00047 -0.00007 -0.00054 2.01883 A6 2.03666 -0.00002 -0.00021 0.00006 -0.00015 2.03651 A7 2.16967 0.00002 0.00076 -0.00001 0.00075 2.17042 A8 1.92737 -0.00001 -0.00051 0.00003 -0.00048 1.92689 A9 1.93422 -0.00003 -0.00035 -0.00010 -0.00045 1.93378 A10 2.17538 -0.00001 -0.00009 0.00006 -0.00002 2.17536 A11 2.05355 0.00001 0.00009 -0.00008 0.00002 2.05357 A12 2.05425 -0.00000 -0.00003 0.00002 0.00000 2.05425 A13 2.02595 0.00000 -0.00039 -0.00002 -0.00041 2.02554 A14 2.13484 -0.00002 0.00034 0.00000 0.00034 2.13518 A15 2.12110 0.00002 0.00006 0.00002 0.00008 2.12118 A16 2.07877 -0.00001 -0.00001 0.00001 -0.00000 2.07877 A17 2.07757 -0.00000 0.00005 -0.00007 -0.00003 2.07755 A18 2.12683 0.00001 -0.00003 0.00006 0.00003 2.12686 A19 2.08530 -0.00001 -0.00002 -0.00002 -0.00004 2.08526 A20 2.08100 0.00001 0.00001 0.00005 0.00007 2.08107 A21 2.11688 -0.00000 0.00001 -0.00003 -0.00002 2.11686 A22 2.07537 -0.00000 -0.00008 0.00001 -0.00007 2.07530 A23 2.09527 0.00000 0.00019 -0.00007 0.00011 2.09538 A24 2.11254 -0.00000 -0.00010 0.00006 -0.00004 2.11250 A25 2.08288 -0.00001 0.00005 -0.00005 0.00000 2.08289 A26 2.08581 -0.00000 -0.00001 -0.00002 -0.00003 2.08578 A27 2.11447 0.00001 -0.00005 0.00007 0.00002 2.11449 A28 2.07482 -0.00000 0.00002 -0.00002 0.00000 2.07482 A29 2.08759 0.00000 0.00007 -0.00004 0.00004 2.08762 A30 2.12078 -0.00000 -0.00009 0.00005 -0.00004 2.12074 D1 -3.13990 0.00000 -0.00105 -0.00007 -0.00113 -3.14103 D2 -1.29177 0.00001 -0.00077 0.00003 -0.00074 -1.29250 D3 0.94272 0.00001 -0.00077 0.00007 -0.00070 0.94202 D4 -1.77269 -0.00002 -0.00574 -0.00044 -0.00618 -1.77887 D5 2.70049 -0.00004 -0.00574 -0.00046 -0.00620 2.69429 D6 0.45103 -0.00001 -0.00538 -0.00056 -0.00594 0.44509 D7 2.74435 0.00000 0.00019 0.00020 0.00039 2.74473 D8 -1.74003 0.00001 0.00026 0.00020 0.00047 -1.73957 D9 0.49876 -0.00003 -0.00026 0.00023 -0.00003 0.49873 D10 2.47037 -0.00002 0.00877 -0.00007 0.00870 2.47907 D11 -0.72517 -0.00001 0.00912 -0.00017 0.00896 -0.71621 D12 -3.13672 0.00000 0.00018 -0.00010 0.00008 -3.13664 D13 0.00225 0.00001 0.00014 -0.00004 0.00009 0.00234 D14 0.00527 -0.00001 -0.00002 -0.00006 -0.00008 0.00519 D15 -3.13895 -0.00001 -0.00006 -0.00000 -0.00006 -3.13902 D16 3.09612 0.00000 0.00043 -0.00003 0.00040 3.09652 D17 -0.04831 0.00000 0.00037 0.00002 0.00039 -0.04792 D18 0.00801 0.00000 0.00007 0.00008 0.00014 0.00815 D19 -3.13642 0.00000 0.00001 0.00012 0.00013 -3.13629 D20 -3.09794 -0.00000 -0.00045 -0.00002 -0.00047 -3.09841 D21 0.04232 -0.00000 -0.00063 0.00009 -0.00053 0.04179 D22 -0.01319 -0.00000 -0.00008 -0.00013 -0.00021 -0.01340 D23 3.12707 -0.00000 -0.00026 -0.00002 -0.00028 3.12679 D24 3.13838 0.00000 0.00014 -0.00010 0.00004 3.13842 D25 0.00475 0.00000 0.00016 -0.00006 0.00011 0.00486 D26 -0.00051 0.00000 0.00018 -0.00016 0.00002 -0.00049 D27 -3.13414 0.00000 0.00020 -0.00011 0.00009 -3.13405 D28 3.13957 -0.00000 -0.00015 0.00005 -0.00011 3.13946 D29 0.00176 -0.00000 0.00006 -0.00011 -0.00005 0.00172 D30 -0.00473 -0.00000 -0.00019 0.00010 -0.00009 -0.00482 D31 3.14066 -0.00000 0.00002 -0.00005 -0.00003 3.14062 D32 0.00100 0.00000 0.00007 -0.00006 0.00001 0.00101 D33 3.13873 -0.00000 -0.00015 0.00010 -0.00005 3.13868 D34 -3.13770 -0.00000 0.00012 -0.00010 0.00002 -3.13768 D35 0.00003 -0.00000 -0.00009 0.00005 -0.00004 -0.00001 D36 0.00930 -0.00000 -0.00004 0.00017 0.00013 0.00942 D37 -3.14039 0.00000 -0.00006 0.00012 0.00006 -3.14034 D38 -3.13095 -0.00000 0.00014 0.00005 0.00019 -3.13076 D39 0.00255 0.00000 0.00011 0.00001 0.00012 0.00267 Item Value Threshold Converged? Maximum Force 0.000389 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.021270 0.010000 NO RMS Displacement 0.005125 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.620111 0.000000 3 O 1.606283 2.470352 0.000000 4 O 1.607514 2.486304 2.523491 0.000000 5 O 1.478263 2.652609 2.612018 2.627466 0.000000 6 O 7.490304 6.258569 8.710843 7.506797 7.832922 7 O 7.221574 6.285645 8.633377 7.406425 7.144829 8 N 6.712216 5.604777 8.032183 6.834993 6.879270 9 C 2.662824 1.388280 3.824833 3.181760 3.288496 10 C 5.272990 4.136538 6.566139 5.472443 5.530143 11 C 3.809755 2.362680 4.746788 3.993282 4.642216 12 C 3.179041 2.441129 4.584525 3.786081 3.167314 13 C 4.536124 3.692099 5.951465 4.932715 4.476502 14 C 5.000337 3.642993 6.078089 5.097527 5.618646 15 H 2.147811 2.987559 0.971865 3.350008 2.664339 16 H 2.153833 3.333714 3.026267 0.972175 2.703398 17 H 4.016897 2.554651 4.631709 4.085586 5.105326 18 H 2.912656 2.694279 4.350313 3.739831 2.425672 19 H 5.927306 4.522782 6.896630 5.905653 6.648254 20 H 5.231385 4.593081 6.700944 5.657527 4.892717 6 7 8 9 10 6 O 0.000000 7 O 2.180534 0.000000 8 N 1.231278 1.231067 0.000000 9 C 4.913682 4.913188 4.219016 0.000000 10 C 2.313298 2.313597 1.468501 2.750516 0.000000 11 C 4.108486 4.710149 3.738180 1.396902 2.397555 12 C 4.716359 4.112507 3.743637 1.398258 2.404159 13 C 3.565915 2.721674 2.467781 2.402732 1.393706 14 C 2.720121 3.566467 2.467832 2.406727 1.394805 15 H 9.206869 8.998221 8.469127 4.304175 7.012132 16 H 8.100517 7.820885 7.363800 3.944315 6.061093 17 H 4.788889 5.681092 4.625906 2.146413 3.392909 18 H 5.682228 4.785171 4.625357 2.155840 3.395476 19 H 2.397597 3.885999 2.664683 3.400112 2.147212 20 H 3.884603 2.397859 2.663245 3.395768 2.145203 11 12 13 14 15 11 C 0.000000 12 C 2.439177 0.000000 13 C 2.801740 1.391678 0.000000 14 C 1.389521 2.812018 2.437235 0.000000 15 H 5.323538 4.904632 6.289926 6.621495 0.000000 16 H 4.833632 4.297083 5.398743 5.838795 3.735624 17 H 1.084438 3.411087 3.885819 2.161449 5.278842 18 H 3.415944 1.083764 2.160233 3.895600 4.523048 19 H 2.162395 3.894495 3.408968 1.082809 7.480240 20 H 3.884334 2.160733 1.082938 3.408513 6.959567 16 17 18 19 20 16 H 0.000000 17 H 5.007879 0.000000 18 H 4.074662 4.295257 0.000000 19 H 6.671407 2.518615 4.978166 0.000000 20 H 5.988130 4.968565 2.510666 4.286377 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840812 0.182570 0.070941 2 8 0 -1.625760 -0.681545 -0.562870 3 8 0 -4.095166 -0.624440 -0.525277 4 8 0 -2.781786 -0.296246 1.604353 5 8 0 -2.844974 1.641167 -0.169347 6 8 0 4.580304 -0.819945 0.234183 7 8 0 4.287616 1.337739 0.118159 8 7 0 3.871279 0.179228 0.111778 9 6 0 -0.280097 -0.408186 -0.358455 10 6 0 2.426586 -0.026056 -0.053199 11 6 0 0.556497 -1.517642 -0.215087 12 6 0 0.227185 0.894805 -0.360819 13 6 0 1.596591 1.083844 -0.200320 14 6 0 1.924300 -1.327257 -0.061345 15 1 0 -4.475988 -0.147914 -1.281861 16 1 0 -3.191256 0.364430 2.188277 17 1 0 0.123714 -2.511943 -0.223425 18 1 0 -0.442194 1.737675 -0.487490 19 1 0 2.602491 -2.163312 0.055041 20 1 0 2.028220 2.077034 -0.195367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9765236 0.2646850 0.2479896 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8548877914 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68052666 A.U. after 10 cycles Convg = 0.5720D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152138 RMS 0.000026991 Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.34D+00 RLast= 1.66D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00187 0.00326 0.00685 0.01878 0.01913 Eigenvalues --- 0.01945 0.01960 0.01985 0.02021 0.02024 Eigenvalues --- 0.02149 0.02425 0.02721 0.04455 0.11841 Eigenvalues --- 0.13488 0.14411 0.14627 0.15599 0.15837 Eigenvalues --- 0.15951 0.16008 0.16018 0.17171 0.17701 Eigenvalues --- 0.21388 0.21834 0.22260 0.22942 0.24073 Eigenvalues --- 0.25002 0.25088 0.30219 0.36737 0.39344 Eigenvalues --- 0.40420 0.42572 0.43062 0.43467 0.43791 Eigenvalues --- 0.43889 0.43936 0.44383 0.45243 0.48136 Eigenvalues --- 0.54184 0.60046 0.68866 0.76982 0.79319 Eigenvalues --- 0.99622 1.00678 1.18250 1.211131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63981 -0.63520 0.04252 -0.25122 0.43650 DIIS coeff's: -0.10625 -0.20285 -0.22292 0.40382 -0.17731 DIIS coeff's: 0.00370 0.07890 0.00568 -0.05300 0.05716 DIIS coeff's: -0.01795 0.00940 -0.00961 -0.00119 Cosine: 0.929 > 0.500 Length: 2.044 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00836761 RMS(Int)= 0.00002243 Iteration 2 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06157 -0.00015 -0.00046 -0.00008 -0.00054 3.06102 R2 3.03543 0.00002 0.00016 0.00001 0.00017 3.03561 R3 3.03776 0.00008 0.00023 0.00005 0.00029 3.03805 R4 2.79351 0.00000 -0.00007 0.00001 -0.00006 2.79345 R5 2.62347 0.00010 0.00022 0.00007 0.00030 2.62376 R6 1.83656 0.00001 -0.00006 0.00005 -0.00002 1.83654 R7 1.83715 0.00001 -0.00011 0.00007 -0.00003 1.83711 R8 2.32678 0.00001 -0.00009 0.00004 -0.00006 2.32672 R9 2.32638 0.00002 -0.00008 0.00004 -0.00004 2.32634 R10 2.77507 0.00002 0.00019 0.00002 0.00021 2.77527 R11 2.63976 0.00000 -0.00009 -0.00001 -0.00010 2.63966 R12 2.64233 0.00000 -0.00014 -0.00001 -0.00014 2.64218 R13 2.63372 -0.00000 0.00005 -0.00003 0.00002 2.63374 R14 2.63580 -0.00000 -0.00007 0.00004 -0.00004 2.63576 R15 2.62581 -0.00000 0.00011 -0.00002 0.00009 2.62591 R16 2.04929 -0.00000 -0.00005 0.00003 -0.00002 2.04927 R17 2.62989 0.00000 -0.00000 -0.00003 -0.00003 2.62986 R18 2.04802 0.00000 0.00001 0.00001 0.00002 2.04803 R19 2.04646 0.00000 -0.00002 0.00001 -0.00001 2.04645 R20 2.04621 0.00000 -0.00001 0.00001 -0.00000 2.04621 A1 1.74415 -0.00003 0.00019 -0.00005 0.00014 1.74429 A2 1.75867 0.00001 0.00023 -0.00004 0.00019 1.75887 A3 2.05420 0.00003 -0.00037 0.00009 -0.00028 2.05392 A4 1.80606 0.00001 -0.00031 0.00005 -0.00026 1.80579 A5 2.01883 0.00001 0.00043 -0.00003 0.00040 2.01922 A6 2.03651 -0.00003 -0.00015 -0.00003 -0.00018 2.03633 A7 2.17042 0.00010 -0.00105 -0.00009 -0.00114 2.16928 A8 1.92689 -0.00000 0.00012 -0.00001 0.00011 1.92699 A9 1.93378 0.00001 -0.00022 0.00011 -0.00011 1.93367 A10 2.17536 0.00001 0.00006 -0.00001 0.00005 2.17541 A11 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 A12 2.05425 -0.00001 -0.00006 0.00000 -0.00006 2.05420 A13 2.02554 -0.00002 0.00080 0.00004 0.00084 2.02638 A14 2.13518 0.00003 -0.00092 -0.00007 -0.00099 2.13420 A15 2.12118 -0.00001 0.00015 0.00002 0.00017 2.12134 A16 2.07877 -0.00001 -0.00005 -0.00005 -0.00010 2.07867 A17 2.07755 0.00001 -0.00008 0.00004 -0.00004 2.07751 A18 2.12686 -0.00000 0.00013 0.00001 0.00014 2.12700 A19 2.08526 0.00000 -0.00016 -0.00001 -0.00016 2.08509 A20 2.08107 0.00000 0.00013 0.00000 0.00013 2.08120 A21 2.11686 -0.00000 0.00003 0.00000 0.00003 2.11689 A22 2.07530 0.00000 0.00007 -0.00000 0.00006 2.07537 A23 2.09538 0.00001 -0.00010 0.00002 -0.00008 2.09530 A24 2.11250 -0.00001 0.00004 -0.00002 0.00002 2.11252 A25 2.08289 0.00000 -0.00019 -0.00001 -0.00019 2.08270 A26 2.08578 -0.00000 0.00001 0.00000 0.00001 2.08579 A27 2.11449 0.00000 0.00018 0.00000 0.00018 2.11467 A28 2.07482 0.00000 0.00000 -0.00002 -0.00001 2.07480 A29 2.08762 -0.00000 -0.00002 0.00002 -0.00000 2.08762 A30 2.12074 0.00000 0.00002 -0.00000 0.00001 2.12075 D1 -3.14103 0.00000 -0.00262 0.00018 -0.00244 3.13972 D2 -1.29250 0.00001 -0.00284 0.00021 -0.00263 -1.29514 D3 0.94202 -0.00000 -0.00308 0.00019 -0.00289 0.93913 D4 -1.77887 -0.00002 0.00185 -0.00048 0.00137 -1.77749 D5 2.69429 -0.00003 0.00162 -0.00043 0.00119 2.69548 D6 0.44509 -0.00000 0.00178 -0.00042 0.00136 0.44645 D7 2.74473 0.00002 -0.00055 0.00014 -0.00042 2.74431 D8 -1.73957 -0.00001 -0.00037 0.00009 -0.00028 -1.73984 D9 0.49873 -0.00001 -0.00017 0.00007 -0.00010 0.49863 D10 2.47907 -0.00007 -0.01135 -0.00021 -0.01156 2.46751 D11 -0.71621 -0.00006 -0.01070 -0.00036 -0.01106 -0.72727 D12 -3.13664 -0.00000 -0.00042 -0.00001 -0.00044 -3.13707 D13 0.00234 -0.00000 -0.00032 -0.00004 -0.00036 0.00198 D14 0.00519 0.00000 -0.00048 0.00005 -0.00042 0.00477 D15 -3.13902 0.00000 -0.00038 0.00003 -0.00035 -3.13936 D16 3.09652 0.00001 0.00011 0.00004 0.00015 3.09667 D17 -0.04792 0.00000 0.00030 -0.00006 0.00024 -0.04768 D18 0.00815 0.00000 -0.00050 0.00019 -0.00031 0.00784 D19 -3.13629 -0.00000 -0.00031 0.00009 -0.00021 -3.13651 D20 -3.09841 -0.00000 -0.00015 0.00009 -0.00007 -3.09848 D21 0.04179 -0.00001 -0.00045 0.00018 -0.00027 0.04152 D22 -0.01340 0.00000 0.00055 -0.00007 0.00047 -0.01293 D23 3.12679 -0.00001 0.00026 0.00002 0.00027 3.12706 D24 3.13842 0.00000 0.00019 -0.00016 0.00003 3.13845 D25 0.00486 0.00000 -0.00012 -0.00008 -0.00020 0.00466 D26 -0.00049 0.00000 0.00009 -0.00013 -0.00004 -0.00053 D27 -3.13405 0.00000 -0.00022 -0.00005 -0.00027 -3.13432 D28 3.13946 0.00000 -0.00014 0.00027 0.00013 3.13960 D29 0.00172 0.00000 -0.00005 0.00002 -0.00003 0.00169 D30 -0.00482 0.00000 -0.00004 0.00025 0.00021 -0.00461 D31 3.14062 -0.00000 0.00005 -0.00000 0.00005 3.14067 D32 0.00101 -0.00000 0.00024 -0.00027 -0.00003 0.00097 D33 3.13868 -0.00000 0.00014 -0.00001 0.00013 3.13880 D34 -3.13768 0.00000 0.00004 -0.00017 -0.00013 -3.13781 D35 -0.00001 0.00000 -0.00005 0.00008 0.00003 0.00002 D36 0.00942 -0.00000 -0.00034 0.00004 -0.00029 0.00913 D37 -3.14034 -0.00000 -0.00002 -0.00004 -0.00006 -3.14040 D38 -3.13076 0.00001 -0.00005 -0.00005 -0.00009 -3.13085 D39 0.00267 0.00001 0.00027 -0.00013 0.00014 0.00281 Item Value Threshold Converged? Maximum Force 0.000152 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.030597 0.010000 NO RMS Displacement 0.008368 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619825 0.000000 3 O 1.606374 2.470350 0.000000 4 O 1.607666 2.486398 2.523419 0.000000 5 O 1.478231 2.652109 2.612394 2.627425 0.000000 6 O 7.487258 6.258919 8.710672 7.502675 7.826673 7 O 7.220470 6.285467 8.632335 7.410240 7.139521 8 N 6.710187 5.604901 8.031633 6.834885 6.873595 9 C 2.661909 1.388436 3.824713 3.182474 3.285810 10 C 5.271011 4.136546 6.565544 5.472343 5.524868 11 C 3.806370 2.363390 4.747261 3.985492 4.637858 12 C 3.180207 2.440537 4.583342 3.794862 3.164963 13 C 4.536146 3.691798 5.950366 4.939315 4.472563 14 C 4.997024 3.643508 6.078277 5.091203 5.613272 15 H 2.147959 2.986965 0.971855 3.350239 2.665235 16 H 2.153882 3.333613 3.026244 0.972157 2.703194 17 H 4.012524 2.555792 4.632979 4.072103 5.101232 18 H 2.916448 2.693128 4.348339 3.755198 2.426180 19 H 5.923233 4.523507 6.897195 5.896012 6.642407 20 H 5.232379 4.592652 6.699512 5.667534 4.889369 6 7 8 9 10 6 O 0.000000 7 O 2.180519 0.000000 8 N 1.231248 1.231048 0.000000 9 C 4.913577 4.913032 4.218922 0.000000 10 C 2.313376 2.313639 1.468611 2.750312 0.000000 11 C 4.108578 4.710204 3.738287 1.396850 2.397569 12 C 4.716296 4.112409 3.743599 1.398182 2.404020 13 C 3.565938 2.721599 2.467814 2.402696 1.393718 14 C 2.720165 3.566467 2.467878 2.406608 1.394784 15 H 9.206253 8.994462 8.467034 4.302942 7.010101 16 H 8.094158 7.824066 7.362233 3.944333 6.059699 17 H 4.788991 5.681146 4.626009 2.146442 3.392923 18 H 5.682218 4.785153 4.625382 2.155729 3.395390 19 H 2.397606 3.885966 2.664676 3.400021 2.147193 20 H 3.884548 2.397717 2.663213 3.395780 2.145217 11 12 13 14 15 11 C 0.000000 12 C 2.439179 0.000000 13 C 2.801902 1.391660 0.000000 14 C 1.389569 2.811950 2.437324 0.000000 15 H 5.324898 4.900033 6.285697 6.622015 0.000000 16 H 4.824508 4.306131 5.405278 5.830550 3.736132 17 H 1.084429 3.411100 3.885972 2.161504 5.282711 18 H 3.415892 1.083772 2.160234 3.895540 4.515757 19 H 2.162446 3.894426 3.409029 1.082809 7.482048 20 H 3.884492 2.160822 1.082934 3.408571 6.953956 16 17 18 19 20 16 H 0.000000 17 H 4.993101 0.000000 18 H 4.092166 4.295198 0.000000 19 H 6.659256 2.518701 4.978105 0.000000 20 H 5.999026 4.968715 2.510835 4.286388 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.839593 0.182305 0.073773 2 8 0 -1.626532 -0.675733 -0.571274 3 8 0 -4.095814 -0.613831 -0.533279 4 8 0 -2.782276 -0.317201 1.600795 5 8 0 -2.839891 1.644003 -0.146695 6 8 0 4.578196 -0.822015 0.237438 7 8 0 4.287965 1.335952 0.120783 8 7 0 3.870474 0.177880 0.113695 9 6 0 -0.280539 -0.405118 -0.364331 10 6 0 2.425757 -0.025882 -0.053913 11 6 0 0.554463 -1.515547 -0.219723 12 6 0 0.227974 0.897313 -0.364995 13 6 0 1.597258 1.085014 -0.202064 14 6 0 1.922210 -1.326564 -0.063339 15 1 0 -4.474796 -0.127042 -1.284220 16 1 0 -3.190150 0.336746 2.193317 17 1 0 0.120689 -2.509396 -0.229260 18 1 0 -0.440427 1.740852 -0.492449 19 1 0 2.599371 -2.163323 0.053972 20 1 0 2.029956 2.077728 -0.195780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9755762 0.2647988 0.2481243 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.9239214418 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1079.68052839 A.U. after 11 cycles Convg = 0.5387D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000215081 RMS 0.000036218 Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+01 RLast= 1.70D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00184 0.00334 0.00665 0.01878 0.01913 Eigenvalues --- 0.01940 0.01961 0.01987 0.02022 0.02024 Eigenvalues --- 0.02134 0.02419 0.02569 0.03640 0.11831 Eigenvalues --- 0.13548 0.14369 0.14603 0.15556 0.15821 Eigenvalues --- 0.15965 0.16008 0.16060 0.17043 0.17287 Eigenvalues --- 0.21271 0.21592 0.22203 0.22964 0.23922 Eigenvalues --- 0.24999 0.25085 0.30769 0.36626 0.39153 Eigenvalues --- 0.40403 0.42078 0.43109 0.43532 0.43780 Eigenvalues --- 0.43876 0.43931 0.44328 0.45187 0.49053 Eigenvalues --- 0.53614 0.54602 0.65258 0.76939 0.79147 Eigenvalues --- 0.99603 1.00950 1.18508 1.211701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20238 -0.04467 -0.57671 0.48244 -0.09504 DIIS coeff's: 0.09114 0.04786 -0.08152 -0.10641 0.17915 DIIS coeff's: -0.12362 0.03288 0.01104 -0.00793 -0.02226 DIIS coeff's: 0.05405 -0.04302 0.00662 -0.00639 -0.00001 Cosine: 0.824 > 0.500 Length: 1.467 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00533010 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06102 0.00002 -0.00022 -0.00003 -0.00025 3.06077 R2 3.03561 -0.00002 -0.00002 0.00001 -0.00001 3.03560 R3 3.03805 -0.00001 0.00004 0.00001 0.00005 3.03810 R4 2.79345 0.00004 0.00003 0.00003 0.00006 2.79351 R5 2.62376 0.00010 0.00004 0.00003 0.00007 2.62384 R6 1.83654 0.00002 -0.00005 0.00004 -0.00000 1.83654 R7 1.83711 0.00003 -0.00003 0.00005 0.00002 1.83713 R8 2.32672 0.00003 -0.00001 0.00003 0.00002 2.32674 R9 2.32634 0.00003 0.00000 0.00002 0.00002 2.32637 R10 2.77527 -0.00000 -0.00002 0.00000 -0.00002 2.77526 R11 2.63966 0.00000 0.00001 -0.00002 -0.00002 2.63965 R12 2.64218 0.00005 0.00003 0.00003 0.00006 2.64224 R13 2.63374 -0.00000 0.00001 -0.00001 -0.00001 2.63374 R14 2.63576 -0.00001 -0.00000 0.00001 0.00001 2.63577 R15 2.62591 -0.00001 0.00001 -0.00004 -0.00003 2.62588 R16 2.04927 0.00000 -0.00000 0.00001 0.00001 2.04928 R17 2.62986 0.00002 0.00005 -0.00003 0.00002 2.62988 R18 2.04803 -0.00002 -0.00001 0.00000 -0.00001 2.04802 R19 2.04645 0.00000 -0.00001 0.00001 0.00000 2.04645 R20 2.04621 0.00000 -0.00001 0.00001 0.00000 2.04621 A1 1.74429 -0.00002 -0.00006 0.00001 -0.00005 1.74424 A2 1.75887 -0.00001 -0.00013 0.00001 -0.00013 1.75874 A3 2.05392 0.00006 0.00035 0.00002 0.00037 2.05429 A4 1.80579 0.00002 0.00031 -0.00000 0.00031 1.80610 A5 2.01922 -0.00005 -0.00037 -0.00006 -0.00043 2.01880 A6 2.03633 -0.00001 -0.00007 0.00003 -0.00004 2.03628 A7 2.16928 0.00022 0.00075 -0.00005 0.00070 2.16999 A8 1.92699 -0.00001 -0.00021 -0.00002 -0.00023 1.92676 A9 1.93367 0.00001 -0.00008 0.00001 -0.00008 1.93359 A10 2.17541 0.00000 0.00001 -0.00001 -0.00000 2.17541 A11 2.05358 -0.00000 -0.00001 0.00001 -0.00000 2.05357 A12 2.05420 0.00000 0.00000 0.00000 0.00001 2.05420 A13 2.02638 -0.00011 -0.00053 0.00000 -0.00053 2.02586 A14 2.13420 0.00013 0.00054 -0.00005 0.00048 2.13468 A15 2.12134 -0.00002 -0.00003 0.00005 0.00002 2.12137 A16 2.07867 0.00001 0.00004 -0.00001 0.00003 2.07870 A17 2.07751 -0.00000 0.00002 -0.00001 0.00000 2.07751 A18 2.12700 -0.00001 -0.00005 0.00002 -0.00003 2.12697 A19 2.08509 0.00002 0.00007 -0.00004 0.00003 2.08513 A20 2.08120 -0.00001 -0.00005 0.00002 -0.00003 2.08117 A21 2.11689 -0.00001 -0.00002 0.00002 -0.00001 2.11688 A22 2.07537 -0.00001 -0.00007 -0.00003 -0.00010 2.07527 A23 2.09530 0.00000 0.00007 -0.00003 0.00005 2.09535 A24 2.11252 0.00001 0.00000 0.00005 0.00005 2.11257 A25 2.08270 0.00002 0.00010 -0.00002 0.00008 2.08278 A26 2.08579 -0.00000 -0.00003 0.00002 -0.00001 2.08578 A27 2.11467 -0.00001 -0.00007 -0.00000 -0.00007 2.11460 A28 2.07480 0.00000 -0.00002 0.00001 -0.00001 2.07479 A29 2.08762 -0.00000 0.00001 -0.00000 0.00001 2.08764 A30 2.12075 -0.00000 0.00000 -0.00001 -0.00000 2.12075 D1 3.13972 0.00002 0.00189 0.00021 0.00210 -3.14137 D2 -1.29514 0.00004 0.00217 0.00021 0.00238 -1.29276 D3 0.93913 0.00006 0.00220 0.00026 0.00246 0.94158 D4 -1.77749 -0.00003 -0.00236 -0.00042 -0.00278 -1.78027 D5 2.69548 -0.00002 -0.00228 -0.00043 -0.00270 2.69277 D6 0.44645 0.00000 -0.00218 -0.00042 -0.00260 0.44385 D7 2.74431 0.00003 0.00052 0.00009 0.00061 2.74492 D8 -1.73984 0.00001 0.00049 0.00010 0.00060 -1.73925 D9 0.49863 -0.00004 0.00021 0.00005 0.00026 0.49889 D10 2.46751 0.00000 0.00741 -0.00036 0.00706 2.47456 D11 -0.72727 -0.00003 0.00688 -0.00028 0.00660 -0.72068 D12 -3.13707 0.00000 0.00024 -0.00005 0.00019 -3.13688 D13 0.00198 -0.00000 0.00016 -0.00003 0.00013 0.00211 D14 0.00477 0.00000 0.00020 0.00000 0.00020 0.00496 D15 -3.13936 -0.00000 0.00012 0.00002 0.00014 -3.13923 D16 3.09667 -0.00002 -0.00034 0.00012 -0.00022 3.09645 D17 -0.04768 -0.00002 -0.00025 -0.00004 -0.00028 -0.04796 D18 0.00784 0.00001 0.00017 0.00005 0.00022 0.00806 D19 -3.13651 0.00001 0.00026 -0.00010 0.00016 -3.13635 D20 -3.09848 0.00002 0.00027 -0.00008 0.00018 -3.09829 D21 0.04152 0.00003 0.00027 0.00019 0.00046 0.04198 D22 -0.01293 -0.00001 -0.00031 -0.00001 -0.00032 -0.01325 D23 3.12706 0.00000 -0.00030 0.00026 -0.00004 3.12702 D24 3.13845 0.00000 0.00007 -0.00008 -0.00001 3.13844 D25 0.00466 0.00000 0.00011 -0.00000 0.00011 0.00477 D26 -0.00053 0.00000 0.00015 -0.00009 0.00006 -0.00047 D27 -3.13432 0.00000 0.00019 -0.00002 0.00017 -3.13414 D28 3.13960 -0.00000 -0.00020 0.00012 -0.00009 3.13951 D29 0.00169 0.00000 -0.00007 0.00010 0.00003 0.00172 D30 -0.00461 -0.00001 -0.00029 0.00013 -0.00015 -0.00476 D31 3.14067 -0.00000 -0.00015 0.00012 -0.00003 3.14064 D32 0.00097 0.00000 0.00013 -0.00011 0.00001 0.00099 D33 3.13880 -0.00000 -0.00001 -0.00010 -0.00011 3.13870 D34 -3.13781 0.00000 0.00003 0.00005 0.00008 -3.13773 D35 0.00002 -0.00000 -0.00010 0.00006 -0.00004 -0.00002 D36 0.00913 0.00000 0.00015 0.00003 0.00018 0.00931 D37 -3.14040 0.00000 0.00010 -0.00005 0.00006 -3.14034 D38 -3.13085 -0.00001 0.00014 -0.00025 -0.00010 -3.13095 D39 0.00281 -0.00001 0.00010 -0.00032 -0.00022 0.00259 Item Value Threshold Converged? Maximum Force 0.000215 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.019238 0.010000 NO RMS Displacement 0.005331 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619692 0.000000 3 O 1.606369 2.470191 0.000000 4 O 1.607692 2.486186 2.523743 0.000000 5 O 1.478264 2.652317 2.612070 2.627441 0.000000 6 O 7.488967 6.258784 8.710646 7.504469 7.830971 7 O 7.221016 6.285606 8.632977 7.407069 7.143288 8 N 6.711299 5.604897 8.031922 6.834187 6.877576 9 C 2.662311 1.388474 3.824779 3.181506 3.287735 10 C 5.272021 4.136555 6.565798 5.471615 5.528506 11 C 3.808217 2.363025 4.746721 3.989783 4.640765 12 C 3.179336 2.440922 4.584157 3.788728 3.166779 13 C 4.535996 3.692017 5.951097 4.934462 4.475435 14 C 4.998861 3.643263 6.077964 5.094480 5.616916 15 H 2.147799 2.988012 0.971854 3.349921 2.664033 16 H 2.153861 3.333494 3.026253 0.972167 2.703178 17 H 4.014968 2.555170 4.631823 4.080106 5.103876 18 H 2.913920 2.693768 4.349710 3.744915 2.426152 19 H 5.925541 4.523147 6.896595 5.901392 6.646336 20 H 5.231696 4.592959 6.700552 5.660574 4.891958 6 7 8 9 10 6 O 0.000000 7 O 2.180535 0.000000 8 N 1.231257 1.231060 0.000000 9 C 4.913577 4.913043 4.218920 0.000000 10 C 2.313373 2.313646 1.468602 2.750319 0.000000 11 C 4.108560 4.710193 3.738264 1.396842 2.397551 12 C 4.716357 4.112458 3.743649 1.398214 2.404085 13 C 3.565947 2.721633 2.467823 2.402663 1.393714 14 C 2.720162 3.566479 2.467876 2.406610 1.394787 15 H 9.207550 8.997634 8.469230 4.304599 7.012187 16 H 8.097606 7.821535 7.362697 3.943946 6.060019 17 H 4.788978 5.681142 4.625993 2.146423 3.392911 18 H 5.682278 4.785205 4.625433 2.155781 3.395454 19 H 2.397618 3.885994 2.664692 3.400018 2.147204 20 H 3.884568 2.397757 2.663228 3.395742 2.145210 11 12 13 14 15 11 C 0.000000 12 C 2.439215 0.000000 13 C 2.801846 1.391672 0.000000 14 C 1.389555 2.812017 2.437303 0.000000 15 H 5.324872 4.903671 6.289139 6.622555 0.000000 16 H 4.829828 4.299972 5.400659 5.835264 3.734947 17 H 1.084434 3.411128 3.885921 2.161492 5.281071 18 H 3.415933 1.083767 2.160272 3.895603 4.520921 19 H 2.162433 3.894494 3.409020 1.082809 7.481798 20 H 3.884437 2.160790 1.082936 3.408554 6.958255 16 17 18 19 20 16 H 0.000000 17 H 5.002060 0.000000 18 H 4.080599 4.295232 0.000000 19 H 6.666444 2.518682 4.978169 0.000000 20 H 5.991689 4.968665 2.510825 4.286388 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840222 0.182378 0.071917 2 8 0 -1.626167 -0.679192 -0.566181 3 8 0 -4.095373 -0.620857 -0.527944 4 8 0 -2.781193 -0.303840 1.603185 5 8 0 -2.843545 1.642160 -0.161084 6 8 0 4.579455 -0.820754 0.235441 7 8 0 4.287723 1.337041 0.119064 8 7 0 3.870953 0.178694 0.112471 9 6 0 -0.280247 -0.406957 -0.360641 10 6 0 2.426186 -0.025993 -0.053492 11 6 0 0.555632 -1.516825 -0.216881 12 6 0 0.227443 0.895828 -0.362360 13 6 0 1.596811 1.084334 -0.200968 14 6 0 1.923435 -1.326992 -0.062156 15 1 0 -4.476739 -0.139667 -1.281281 16 1 0 -3.190324 0.354318 2.190166 17 1 0 0.122447 -2.510944 -0.225703 18 1 0 -0.441625 1.738930 -0.489160 19 1 0 2.601232 -2.163321 0.054555 20 1 0 2.028898 2.077320 -0.195482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9762102 0.2647370 0.2480489 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8910131166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1079.68052769 A.U. after 9 cycles Convg = 0.6267D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000145362 RMS 0.000023293 Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.67D+00 RLast= 1.16D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00183 0.00343 0.00661 0.01307 0.01878 Eigenvalues --- 0.01913 0.01936 0.01961 0.01986 0.02022 Eigenvalues --- 0.02027 0.02136 0.02430 0.02730 0.11819 Eigenvalues --- 0.13690 0.14441 0.14576 0.15627 0.15820 Eigenvalues --- 0.15996 0.16008 0.16051 0.17141 0.17349 Eigenvalues --- 0.20994 0.21561 0.22121 0.22916 0.23942 Eigenvalues --- 0.25005 0.25096 0.30257 0.36595 0.39056 Eigenvalues --- 0.40408 0.42210 0.43092 0.43535 0.43793 Eigenvalues --- 0.43870 0.43927 0.44332 0.45303 0.47763 Eigenvalues --- 0.53995 0.63578 0.66718 0.76679 0.77495 Eigenvalues --- 0.99613 1.00500 1.17012 1.211021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.099 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.09892 -0.71202 -0.62957 0.47700 -0.26507 DIIS coeff's: 0.01090 -0.04098 -0.01136 0.05212 0.01419 DIIS coeff's: -0.00279 0.00654 -0.02326 0.02540 0.01049 DIIS coeff's: -0.01484 0.00434 Cosine: 0.951 > 0.500 Length: 1.246 GDIIS step was calculated using 17 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00327246 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06077 0.00006 -0.00033 0.00002 -0.00031 3.06046 R2 3.03560 -0.00002 0.00003 0.00001 0.00004 3.03563 R3 3.03810 -0.00001 0.00014 -0.00000 0.00014 3.03824 R4 2.79351 0.00001 0.00001 0.00001 0.00002 2.79353 R5 2.62384 0.00004 0.00016 0.00001 0.00017 2.62400 R6 1.83654 0.00002 0.00002 -0.00000 0.00002 1.83656 R7 1.83713 0.00002 0.00004 -0.00001 0.00003 1.83716 R8 2.32674 0.00002 0.00002 -0.00001 0.00001 2.32675 R9 2.32637 0.00001 0.00002 -0.00001 0.00001 2.32638 R10 2.77526 -0.00001 0.00005 -0.00000 0.00005 2.77530 R11 2.63965 0.00002 -0.00004 0.00002 -0.00002 2.63963 R12 2.64224 0.00002 -0.00003 -0.00001 -0.00004 2.64220 R13 2.63374 -0.00001 0.00000 -0.00000 0.00000 2.63374 R14 2.63577 -0.00000 -0.00001 -0.00001 -0.00001 2.63575 R15 2.62588 -0.00001 0.00000 0.00002 0.00002 2.62590 R16 2.04928 -0.00000 0.00000 -0.00001 -0.00001 2.04928 R17 2.62988 0.00001 -0.00000 0.00002 0.00001 2.62989 R18 2.04802 -0.00000 0.00001 -0.00001 0.00001 2.04803 R19 2.04645 0.00000 0.00000 -0.00001 -0.00000 2.04645 R20 2.04621 0.00000 0.00001 -0.00000 0.00000 2.04622 A1 1.74424 -0.00003 -0.00003 -0.00003 -0.00006 1.74418 A2 1.75874 0.00001 0.00016 0.00001 0.00018 1.75892 A3 2.05429 0.00003 0.00005 -0.00003 0.00002 2.05431 A4 1.80610 0.00001 -0.00009 0.00008 -0.00000 1.80610 A5 2.01880 -0.00001 0.00009 -0.00004 0.00005 2.01885 A6 2.03628 -0.00001 -0.00017 0.00001 -0.00016 2.03612 A7 2.16999 0.00015 0.00006 -0.00006 0.00000 2.16999 A8 1.92676 -0.00000 0.00004 -0.00006 -0.00001 1.92675 A9 1.93359 0.00002 -0.00005 -0.00000 -0.00005 1.93354 A10 2.17541 0.00000 0.00002 0.00000 0.00002 2.17543 A11 2.05357 -0.00000 0.00001 -0.00003 -0.00002 2.05356 A12 2.05420 0.00000 -0.00004 0.00003 -0.00001 2.05420 A13 2.02586 -0.00005 0.00017 0.00005 0.00022 2.02607 A14 2.13468 0.00008 -0.00025 -0.00004 -0.00029 2.13439 A15 2.12137 -0.00002 0.00008 -0.00002 0.00006 2.12143 A16 2.07870 0.00001 -0.00003 0.00002 -0.00001 2.07869 A17 2.07751 0.00000 -0.00001 -0.00001 -0.00002 2.07749 A18 2.12697 -0.00001 0.00004 -0.00001 0.00004 2.12701 A19 2.08513 0.00001 -0.00005 0.00001 -0.00004 2.08508 A20 2.08117 -0.00001 0.00004 -0.00001 0.00003 2.08120 A21 2.11688 -0.00001 0.00001 0.00000 0.00001 2.11690 A22 2.07527 0.00000 -0.00002 0.00001 -0.00001 2.07525 A23 2.09535 0.00001 -0.00006 0.00000 -0.00005 2.09529 A24 2.11257 -0.00001 0.00008 -0.00001 0.00007 2.11264 A25 2.08278 0.00001 -0.00004 0.00001 -0.00003 2.08275 A26 2.08578 -0.00000 -0.00000 -0.00000 -0.00000 2.08578 A27 2.11460 -0.00001 0.00004 -0.00001 0.00003 2.11463 A28 2.07479 0.00000 -0.00001 0.00000 -0.00001 2.07478 A29 2.08764 -0.00000 -0.00001 -0.00001 -0.00001 2.08762 A30 2.12075 -0.00000 0.00001 0.00001 0.00002 2.12077 D1 -3.14137 0.00001 0.00052 0.00024 0.00076 -3.14061 D2 -1.29276 0.00002 0.00046 0.00032 0.00078 -1.29198 D3 0.94158 0.00002 0.00041 0.00033 0.00073 0.94232 D4 -1.78027 -0.00002 0.00071 -0.00071 0.00000 -1.78027 D5 2.69277 -0.00002 0.00057 -0.00073 -0.00016 2.69261 D6 0.44385 -0.00001 0.00080 -0.00079 0.00001 0.44386 D7 2.74492 0.00002 -0.00089 -0.00001 -0.00090 2.74403 D8 -1.73925 -0.00001 -0.00090 -0.00001 -0.00091 -1.74016 D9 0.49889 -0.00001 -0.00097 0.00001 -0.00096 0.49793 D10 2.47456 -0.00004 -0.00540 -0.00027 -0.00567 2.46890 D11 -0.72068 -0.00005 -0.00546 -0.00037 -0.00583 -0.72650 D12 -3.13688 -0.00000 -0.00015 -0.00003 -0.00017 -3.13706 D13 0.00211 -0.00000 -0.00017 -0.00001 -0.00018 0.00193 D14 0.00496 0.00000 -0.00012 -0.00005 -0.00017 0.00480 D15 -3.13923 0.00000 -0.00014 -0.00003 -0.00017 -3.13940 D16 3.09645 0.00000 -0.00016 -0.00012 -0.00028 3.09617 D17 -0.04796 -0.00000 -0.00024 0.00003 -0.00021 -0.04817 D18 0.00806 0.00000 -0.00009 -0.00002 -0.00011 0.00796 D19 -3.13635 0.00000 -0.00017 0.00013 -0.00004 -3.13639 D20 -3.09829 0.00000 0.00023 0.00007 0.00031 -3.09799 D21 0.04198 -0.00000 0.00026 0.00002 0.00028 0.04225 D22 -0.01325 -0.00000 0.00017 -0.00003 0.00014 -0.01311 D23 3.12702 -0.00001 0.00020 -0.00009 0.00011 3.12713 D24 3.13844 0.00000 0.00000 -0.00003 -0.00003 3.13841 D25 0.00477 0.00000 -0.00004 0.00001 -0.00003 0.00474 D26 -0.00047 0.00000 0.00003 -0.00005 -0.00002 -0.00050 D27 -3.13414 0.00000 -0.00002 -0.00001 -0.00003 -3.13417 D28 3.13951 0.00000 0.00008 -0.00002 0.00006 3.13957 D29 0.00172 0.00000 0.00011 -0.00009 0.00001 0.00174 D30 -0.00476 -0.00000 0.00006 -0.00000 0.00006 -0.00470 D31 3.14064 -0.00000 0.00008 -0.00008 0.00001 3.14065 D32 0.00099 -0.00000 -0.00003 0.00004 0.00001 0.00100 D33 3.13870 -0.00000 -0.00005 0.00011 0.00006 3.13875 D34 -3.13773 0.00000 0.00006 -0.00012 -0.00006 -3.13779 D35 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 D36 0.00931 0.00000 -0.00014 0.00007 -0.00007 0.00923 D37 -3.14034 -0.00000 -0.00009 0.00002 -0.00007 -3.14041 D38 -3.13095 0.00001 -0.00017 0.00012 -0.00005 -3.13100 D39 0.00259 0.00001 -0.00012 0.00008 -0.00004 0.00254 Item Value Threshold Converged? Maximum Force 0.000145 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.012827 0.010000 NO RMS Displacement 0.003273 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619526 0.000000 3 O 1.606388 2.470015 0.000000 4 O 1.607766 2.486297 2.523812 0.000000 5 O 1.478273 2.652196 2.612133 2.627383 0.000000 6 O 7.488180 6.258884 8.710208 7.501923 7.830847 7 O 7.221594 6.285607 8.633192 7.408179 7.144244 8 N 6.711188 5.604956 8.031817 6.833473 6.877967 9 C 2.662241 1.388562 3.824710 3.181256 3.287937 10 C 5.271879 4.136590 6.565667 5.470933 5.528832 11 C 3.806700 2.363250 4.745980 3.985683 4.640056 12 C 3.180911 2.440789 4.584704 3.792159 3.168417 13 C 4.537063 3.691963 5.951498 4.936830 4.476732 14 C 4.997670 3.643436 6.077364 5.090997 5.616450 15 H 2.147815 2.987843 0.971866 3.349968 2.664106 16 H 2.153905 3.333402 3.026722 0.972183 2.702826 17 H 4.012528 2.555493 4.630584 4.073507 5.102546 18 H 2.916996 2.693438 4.350747 3.751426 2.429483 19 H 5.923852 4.523384 6.895749 5.896424 6.645512 20 H 5.233413 4.592866 6.701258 5.664529 4.893891 6 7 8 9 10 6 O 0.000000 7 O 2.180559 0.000000 8 N 1.231262 1.231066 0.000000 9 C 4.913526 4.913015 4.218887 0.000000 10 C 2.313386 2.313668 1.468626 2.750262 0.000000 11 C 4.108548 4.710214 3.738279 1.396830 2.397551 12 C 4.716357 4.112470 3.743660 1.398194 2.404070 13 C 3.565957 2.721639 2.467836 2.402643 1.393715 14 C 2.720137 3.566483 2.467875 2.406581 1.394781 15 H 9.207924 8.997780 8.469492 4.304708 7.012388 16 H 8.094129 7.822341 7.361351 3.943332 6.058760 17 H 4.788965 5.681163 4.626008 2.146427 3.392913 18 H 5.682319 4.785281 4.625492 2.155734 3.395472 19 H 2.397552 3.885968 2.664659 3.400005 2.147192 20 H 3.884571 2.397747 2.663227 3.395733 2.145210 11 12 13 14 15 11 C 0.000000 12 C 2.439229 0.000000 13 C 2.801878 1.391679 0.000000 14 C 1.389567 2.812023 2.437322 0.000000 15 H 5.325218 4.903564 6.289154 6.622934 0.000000 16 H 4.825183 4.303380 5.402916 5.830985 3.735317 17 H 1.084431 3.411138 3.885951 2.161508 5.281538 18 H 3.415919 1.083771 2.160322 3.895612 4.520483 19 H 2.162459 3.894502 3.409029 1.082812 7.482309 20 H 3.884469 2.160816 1.082936 3.408564 6.958197 16 17 18 19 20 16 H 0.000000 17 H 4.994970 0.000000 18 H 4.087814 4.295199 0.000000 19 H 6.660454 2.518727 4.978180 0.000000 20 H 5.995927 4.968694 2.510927 4.286380 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840146 0.182101 0.073054 2 8 0 -1.626351 -0.675744 -0.570118 3 8 0 -4.095379 -0.618298 -0.530463 4 8 0 -2.780443 -0.311999 1.601848 5 8 0 -2.843899 1.643107 -0.152199 6 8 0 4.578575 -0.822202 0.236780 7 8 0 4.288535 1.335834 0.120190 8 7 0 3.870920 0.177787 0.113279 9 6 0 -0.280300 -0.404821 -0.363109 10 6 0 2.426104 -0.025835 -0.053776 11 6 0 0.554629 -1.515325 -0.218858 12 6 0 0.228263 0.897603 -0.364118 13 6 0 1.597649 1.085125 -0.201664 14 6 0 1.922456 -1.326476 -0.063031 15 1 0 -4.477212 -0.133228 -1.281085 16 1 0 -3.188767 0.343462 2.192425 17 1 0 0.120746 -2.509130 -0.228228 18 1 0 -0.440186 1.741155 -0.491225 19 1 0 2.599598 -2.163289 0.054041 20 1 0 2.030456 2.077794 -0.195660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759820 0.2647379 0.2480675 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8832205205 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1079.68052856 A.U. after 8 cycles Convg = 0.9489D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000120950 RMS 0.000015423 Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.68D+00 RLast= 8.44D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00185 0.00318 0.00513 0.00763 0.01878 Eigenvalues --- 0.01911 0.01933 0.01962 0.01986 0.02022 Eigenvalues --- 0.02027 0.02133 0.02427 0.02716 0.11802 Eigenvalues --- 0.13631 0.14316 0.14661 0.15741 0.15862 Eigenvalues --- 0.15947 0.16008 0.16023 0.17191 0.18386 Eigenvalues --- 0.21104 0.21619 0.22088 0.22950 0.24113 Eigenvalues --- 0.25001 0.25113 0.30625 0.36712 0.39117 Eigenvalues --- 0.40460 0.42654 0.43066 0.43414 0.43771 Eigenvalues --- 0.43858 0.43925 0.44220 0.45540 0.46903 Eigenvalues --- 0.53368 0.62779 0.75198 0.77074 0.85718 Eigenvalues --- 0.99760 1.00508 1.17028 1.210711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.85582 -2.75610 -1.30012 0.70571 1.52307 DIIS coeff's: -1.03481 -0.03507 -0.25072 0.27889 0.06228 DIIS coeff's: 0.10738 -0.10769 -0.02853 -0.03298 0.03296 DIIS coeff's: -0.01718 0.01755 -0.02048 Cosine: 0.802 > 0.500 Length: 2.962 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00334715 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06046 0.00012 -0.00014 0.00005 -0.00009 3.06037 R2 3.03563 -0.00002 -0.00003 0.00002 -0.00000 3.03563 R3 3.03824 -0.00005 0.00001 0.00001 0.00002 3.03826 R4 2.79353 0.00000 0.00011 -0.00002 0.00009 2.79362 R5 2.62400 -0.00003 0.00006 -0.00001 0.00005 2.62405 R6 1.83656 0.00000 0.00006 -0.00003 0.00003 1.83659 R7 1.83716 0.00000 0.00008 -0.00004 0.00004 1.83720 R8 2.32675 0.00001 0.00002 -0.00000 0.00002 2.32677 R9 2.32638 -0.00000 0.00000 -0.00000 -0.00000 2.32638 R10 2.77530 -0.00001 -0.00006 0.00003 -0.00003 2.77527 R11 2.63963 0.00001 0.00003 -0.00004 -0.00001 2.63962 R12 2.64220 0.00001 0.00003 0.00001 0.00003 2.64224 R13 2.63374 -0.00000 -0.00003 0.00000 -0.00003 2.63371 R14 2.63575 0.00001 0.00003 -0.00000 0.00003 2.63579 R15 2.62590 -0.00001 -0.00005 0.00002 -0.00003 2.62588 R16 2.04928 0.00000 -0.00002 0.00002 -0.00000 2.04928 R17 2.62989 0.00000 0.00003 0.00000 0.00003 2.62993 R18 2.04803 -0.00000 -0.00003 0.00003 -0.00001 2.04802 R19 2.04645 0.00000 -0.00001 0.00001 0.00000 2.04646 R20 2.04622 -0.00000 -0.00002 0.00001 -0.00000 2.04621 A1 1.74418 -0.00001 -0.00012 -0.00008 -0.00019 1.74399 A2 1.75892 -0.00001 -0.00007 -0.00003 -0.00010 1.75882 A3 2.05431 0.00001 0.00033 0.00002 0.00035 2.05466 A4 1.80610 0.00001 0.00045 0.00011 0.00056 1.80666 A5 2.01885 -0.00001 -0.00043 -0.00004 -0.00047 2.01838 A6 2.03612 0.00000 -0.00011 0.00002 -0.00010 2.03603 A7 2.16999 0.00001 0.00038 -0.00010 0.00028 2.17027 A8 1.92675 -0.00000 -0.00037 -0.00005 -0.00042 1.92633 A9 1.93354 0.00001 0.00001 -0.00005 -0.00004 1.93350 A10 2.17543 -0.00000 -0.00002 0.00002 -0.00001 2.17542 A11 2.05356 0.00000 -0.00002 0.00004 0.00002 2.05358 A12 2.05420 -0.00000 0.00005 -0.00006 -0.00002 2.05418 A13 2.02607 -0.00000 -0.00029 0.00003 -0.00026 2.02582 A14 2.13439 0.00001 0.00023 -0.00003 0.00020 2.13460 A15 2.12143 -0.00001 0.00004 -0.00001 0.00003 2.12145 A16 2.07869 0.00000 0.00005 -0.00005 -0.00000 2.07869 A17 2.07749 0.00000 -0.00001 0.00004 0.00003 2.07752 A18 2.12701 -0.00000 -0.00004 0.00001 -0.00003 2.12698 A19 2.08508 0.00000 0.00003 -0.00001 0.00001 2.08510 A20 2.08120 -0.00000 -0.00007 0.00002 -0.00004 2.08116 A21 2.11690 -0.00000 0.00004 -0.00001 0.00003 2.11693 A22 2.07525 0.00000 -0.00013 0.00005 -0.00007 2.07518 A23 2.09529 -0.00000 0.00006 -0.00006 -0.00001 2.09529 A24 2.11264 0.00000 0.00007 0.00001 0.00008 2.11272 A25 2.08275 0.00000 0.00011 -0.00005 0.00006 2.08281 A26 2.08578 0.00000 0.00005 -0.00003 0.00002 2.08580 A27 2.11463 -0.00000 -0.00016 0.00008 -0.00008 2.11455 A28 2.07478 0.00000 -0.00002 0.00002 -0.00000 2.07478 A29 2.08762 -0.00000 0.00001 -0.00002 -0.00000 2.08762 A30 2.12077 -0.00000 0.00001 -0.00000 0.00001 2.12078 D1 -3.14061 0.00001 0.00325 0.00023 0.00348 -3.13713 D2 -1.29198 0.00002 0.00368 0.00032 0.00400 -1.28798 D3 0.94232 0.00002 0.00369 0.00033 0.00402 0.94634 D4 -1.78027 -0.00002 -0.00490 -0.00067 -0.00558 -1.78584 D5 2.69261 -0.00001 -0.00491 -0.00064 -0.00555 2.68706 D6 0.44386 -0.00002 -0.00484 -0.00072 -0.00556 0.43831 D7 2.74403 0.00000 -0.00029 0.00003 -0.00026 2.74377 D8 -1.74016 -0.00000 -0.00031 -0.00003 -0.00035 -1.74050 D9 0.49793 -0.00000 -0.00059 0.00002 -0.00057 0.49736 D10 2.46890 -0.00001 0.00252 -0.00026 0.00226 2.47116 D11 -0.72650 -0.00001 0.00210 -0.00044 0.00166 -0.72485 D12 -3.13706 -0.00000 -0.00006 0.00007 0.00001 -3.13705 D13 0.00193 -0.00000 -0.00010 0.00005 -0.00005 0.00188 D14 0.00480 0.00000 0.00012 -0.00010 0.00003 0.00482 D15 -3.13940 0.00000 0.00008 -0.00012 -0.00003 -3.13943 D16 3.09617 -0.00000 -0.00028 -0.00010 -0.00038 3.09579 D17 -0.04817 -0.00000 -0.00030 -0.00014 -0.00043 -0.04860 D18 0.00796 0.00000 0.00013 0.00008 0.00021 0.00817 D19 -3.13639 0.00000 0.00012 0.00004 0.00016 -3.13623 D20 -3.09799 0.00000 0.00024 0.00018 0.00043 -3.09756 D21 0.04225 0.00000 0.00053 0.00010 0.00064 0.04289 D22 -0.01311 -0.00000 -0.00021 -0.00001 -0.00022 -0.01333 D23 3.12713 0.00000 0.00008 -0.00009 -0.00001 3.12713 D24 3.13841 0.00000 0.00004 -0.00008 -0.00003 3.13838 D25 0.00474 0.00000 0.00020 -0.00013 0.00007 0.00481 D26 -0.00050 0.00000 0.00008 -0.00006 0.00003 -0.00047 D27 -3.13417 0.00000 0.00024 -0.00011 0.00013 -3.13404 D28 3.13957 -0.00000 -0.00012 0.00015 0.00003 3.13960 D29 0.00174 0.00000 0.00005 -0.00002 0.00003 0.00176 D30 -0.00470 -0.00000 -0.00016 0.00013 -0.00003 -0.00474 D31 3.14065 -0.00000 0.00001 -0.00004 -0.00003 3.14061 D32 0.00100 -0.00000 0.00005 -0.00014 -0.00008 0.00091 D33 3.13875 -0.00000 -0.00012 0.00004 -0.00008 3.13867 D34 -3.13779 0.00000 0.00007 -0.00010 -0.00003 -3.13782 D35 -0.00003 -0.00000 -0.00011 0.00008 -0.00003 -0.00006 D36 0.00923 0.00000 0.00010 -0.00000 0.00010 0.00933 D37 -3.14041 0.00000 -0.00006 0.00005 -0.00001 -3.14043 D38 -3.13100 -0.00000 -0.00019 0.00008 -0.00012 -3.13111 D39 0.00254 -0.00000 -0.00036 0.00013 -0.00023 0.00232 Item Value Threshold Converged? Maximum Force 0.000121 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.010422 0.010000 NO RMS Displacement 0.003348 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619477 0.000000 3 O 1.606387 2.469779 0.000000 4 O 1.607778 2.486167 2.524383 0.000000 5 O 1.478320 2.652472 2.611786 2.627356 0.000000 6 O 7.488957 6.258854 8.709724 7.500153 7.834956 7 O 7.222067 6.285622 8.633723 7.404029 7.148481 8 N 6.711798 5.604942 8.031825 6.830519 6.882085 9 C 2.662417 1.388589 3.824593 3.179158 3.290083 10 C 5.272436 4.136596 6.565666 5.468124 5.532638 11 C 3.807274 2.363083 4.744797 3.985896 4.642504 12 C 3.180912 2.440963 4.585776 3.787368 3.171437 13 C 4.537334 3.692058 5.952350 4.932232 4.480475 14 C 4.998339 3.643313 6.076459 5.090272 5.619720 15 H 2.147538 2.990047 0.971881 3.349254 2.662116 16 H 2.153905 3.333247 3.027441 0.972205 2.702604 17 H 4.013118 2.555173 4.628443 4.075925 5.104301 18 H 2.916500 2.693697 4.352757 3.745053 2.431935 19 H 5.924631 4.523211 6.894376 5.896710 6.648796 20 H 5.233570 4.592984 6.702602 5.658943 4.897737 6 7 8 9 10 6 O 0.000000 7 O 2.180565 0.000000 8 N 1.231273 1.231066 0.000000 9 C 4.913556 4.912977 4.218876 0.000000 10 C 2.313395 2.313642 1.468609 2.750268 0.000000 11 C 4.108590 4.710192 3.738277 1.396827 2.397553 12 C 4.716412 4.112446 3.743678 1.398212 2.404118 13 C 3.565950 2.721595 2.467808 2.402621 1.393701 14 C 2.720194 3.566494 2.467897 2.406575 1.394799 15 H 9.210999 9.002082 8.473149 4.307655 7.015914 16 H 8.092882 7.818145 7.358669 3.941510 6.056247 17 H 4.789045 5.681165 4.626033 2.146397 3.392928 18 H 5.682383 4.785282 4.625527 2.155743 3.395532 19 H 2.397631 3.886002 2.664697 3.399998 2.147203 20 H 3.884576 2.397716 2.663218 3.395698 2.145208 11 12 13 14 15 11 C 0.000000 12 C 2.439260 0.000000 13 C 2.801847 1.391697 0.000000 14 C 1.389553 2.812070 2.437307 0.000000 15 H 5.326982 4.908003 6.293586 6.625260 0.000000 16 H 4.825909 4.298394 5.398172 5.830859 3.733570 17 H 1.084430 3.411146 3.885917 2.161513 5.281902 18 H 3.415936 1.083767 2.160383 3.895654 4.525804 19 H 2.162448 3.894546 3.409013 1.082810 7.484060 20 H 3.884440 2.160785 1.082938 3.408565 6.963201 16 17 18 19 20 16 H 0.000000 17 H 4.997899 0.000000 18 H 4.080560 4.295183 0.000000 19 H 6.661506 2.518745 4.978221 0.000000 20 H 5.989813 4.968663 2.510944 4.286387 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840549 0.181968 0.072191 2 8 0 -1.626188 -0.676749 -0.568619 3 8 0 -4.095027 -0.623560 -0.526047 4 8 0 -2.777294 -0.304417 1.603327 5 8 0 -2.847928 1.641897 -0.160155 6 8 0 4.579019 -0.821830 0.236125 7 8 0 4.288540 1.336143 0.119345 8 7 0 3.871125 0.178022 0.112768 9 6 0 -0.280207 -0.405254 -0.361725 10 6 0 2.426287 -0.025852 -0.053637 11 6 0 0.554952 -1.515623 -0.217796 12 6 0 0.228156 0.897268 -0.363238 13 6 0 1.597605 1.084944 -0.201348 14 6 0 1.922804 -1.326579 -0.062548 15 1 0 -4.481517 -0.139918 -1.275226 16 1 0 -3.185700 0.353322 2.191346 17 1 0 0.121171 -2.509474 -0.226916 18 1 0 -0.440504 1.740685 -0.490088 19 1 0 2.600107 -2.163283 0.054339 20 1 0 2.030253 2.077687 -0.195758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763181 0.2647114 0.2480375 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.8660163426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1079.68052811 A.U. after 8 cycles Convg = 0.7338D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000106545 RMS 0.000024047 Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.35D+00 RLast= 1.22D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00170 0.00214 0.00344 0.00681 0.01879 Eigenvalues --- 0.01912 0.01936 0.01965 0.01986 0.02022 Eigenvalues --- 0.02027 0.02138 0.02426 0.02776 0.11778 Eigenvalues --- 0.13633 0.14276 0.14677 0.15737 0.15847 Eigenvalues --- 0.15928 0.16008 0.16030 0.17240 0.18017 Eigenvalues --- 0.21082 0.21558 0.22107 0.23044 0.24227 Eigenvalues --- 0.25002 0.25206 0.30298 0.36753 0.39208 Eigenvalues --- 0.40429 0.42726 0.43032 0.43463 0.43755 Eigenvalues --- 0.43853 0.43926 0.44182 0.45371 0.47050 Eigenvalues --- 0.53073 0.62569 0.74160 0.77047 0.95700 Eigenvalues --- 0.99645 1.07102 1.16841 1.211391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.07448 0.13635 -2.74650 0.95860 0.45767 DIIS coeff's: 0.64454 -0.49552 -0.11370 0.07083 0.00159 DIIS coeff's: 0.06380 0.00949 0.01693 -0.05899 -0.03297 DIIS coeff's: 0.03757 -0.02360 0.01481 -0.01538 Cosine: 0.639 > 0.500 Length: 1.661 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00246655 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06037 0.00011 0.00014 0.00003 0.00017 3.06054 R2 3.03563 -0.00001 0.00003 -0.00000 0.00002 3.03566 R3 3.03826 -0.00003 -0.00004 0.00002 -0.00002 3.03824 R4 2.79362 -0.00004 0.00005 -0.00004 0.00001 2.79363 R5 2.62405 -0.00010 -0.00005 -0.00002 -0.00007 2.62398 R6 1.83659 -0.00001 0.00003 -0.00003 0.00000 1.83659 R7 1.83720 -0.00002 0.00002 -0.00003 -0.00001 1.83719 R8 2.32677 -0.00001 -0.00000 -0.00000 -0.00000 2.32677 R9 2.32638 -0.00000 -0.00004 0.00002 -0.00002 2.32636 R10 2.77527 -0.00001 -0.00003 0.00002 -0.00001 2.77526 R11 2.63962 0.00001 0.00004 -0.00005 -0.00001 2.63961 R12 2.64224 -0.00002 -0.00004 0.00002 -0.00002 2.64222 R13 2.63371 0.00001 -0.00002 0.00004 0.00002 2.63373 R14 2.63579 -0.00000 0.00003 -0.00003 0.00000 2.63579 R15 2.62588 -0.00000 -0.00001 0.00002 0.00001 2.62588 R16 2.04928 0.00000 -0.00003 0.00002 -0.00000 2.04927 R17 2.62993 -0.00002 -0.00001 0.00000 -0.00001 2.62992 R18 2.04802 0.00002 -0.00002 0.00004 0.00001 2.04804 R19 2.04646 -0.00000 -0.00001 0.00001 -0.00000 2.04645 R20 2.04621 0.00000 -0.00002 0.00002 0.00000 2.04621 A1 1.74399 -0.00000 -0.00008 -0.00012 -0.00020 1.74379 A2 1.75882 -0.00000 -0.00013 -0.00003 -0.00016 1.75866 A3 2.05466 -0.00002 0.00001 0.00011 0.00012 2.05478 A4 1.80666 0.00000 0.00047 0.00007 0.00054 1.80720 A5 2.01838 0.00003 -0.00019 -0.00002 -0.00021 2.01817 A6 2.03603 -0.00000 -0.00004 -0.00003 -0.00006 2.03596 A7 2.17027 -0.00011 -0.00063 -0.00009 -0.00072 2.16955 A8 1.92633 0.00001 -0.00036 0.00002 -0.00034 1.92599 A9 1.93350 0.00001 0.00005 0.00002 0.00006 1.93356 A10 2.17542 -0.00000 -0.00003 0.00003 -0.00000 2.17542 A11 2.05358 -0.00001 0.00003 -0.00006 -0.00003 2.05354 A12 2.05418 0.00001 0.00000 0.00003 0.00004 2.05422 A13 2.02582 0.00007 0.00032 0.00002 0.00034 2.02616 A14 2.13460 -0.00006 -0.00034 -0.00000 -0.00034 2.13426 A15 2.12145 -0.00000 0.00002 -0.00002 0.00000 2.12145 A16 2.07869 0.00000 -0.00003 0.00004 0.00001 2.07870 A17 2.07752 -0.00000 0.00001 -0.00005 -0.00003 2.07748 A18 2.12698 0.00000 0.00001 0.00001 0.00002 2.12700 A19 2.08510 -0.00001 -0.00002 -0.00001 -0.00003 2.08507 A20 2.08116 0.00001 -0.00003 0.00004 0.00001 2.08117 A21 2.11693 0.00000 0.00005 -0.00003 0.00002 2.11694 A22 2.07518 0.00002 0.00001 0.00005 0.00005 2.07523 A23 2.09529 -0.00000 0.00000 -0.00005 -0.00005 2.09524 A24 2.11272 -0.00001 -0.00001 0.00001 -0.00001 2.11271 A25 2.08281 -0.00001 -0.00000 -0.00005 -0.00006 2.08275 A26 2.08580 0.00000 0.00006 -0.00004 0.00002 2.08582 A27 2.11455 0.00001 -0.00006 0.00009 0.00003 2.11458 A28 2.07478 0.00000 -0.00001 0.00002 0.00001 2.07480 A29 2.08762 -0.00000 -0.00000 -0.00001 -0.00002 2.08760 A30 2.12078 -0.00000 0.00001 -0.00001 0.00000 2.12078 D1 -3.13713 -0.00001 0.00199 0.00012 0.00211 -3.13502 D2 -1.28798 -0.00000 0.00243 0.00016 0.00258 -1.28539 D3 0.94634 -0.00002 0.00228 0.00017 0.00246 0.94879 D4 -1.78584 -0.00001 -0.00536 -0.00037 -0.00573 -1.79158 D5 2.68706 -0.00000 -0.00532 -0.00032 -0.00564 2.68142 D6 0.43831 -0.00002 -0.00552 -0.00033 -0.00585 0.43246 D7 2.74377 -0.00001 -0.00010 0.00008 -0.00001 2.74375 D8 -1.74050 -0.00001 -0.00010 -0.00004 -0.00013 -1.74064 D9 0.49736 0.00003 0.00001 -0.00002 -0.00001 0.49735 D10 2.47116 -0.00003 -0.00360 -0.00019 -0.00379 2.46737 D11 -0.72485 -0.00001 -0.00360 -0.00018 -0.00377 -0.72862 D12 -3.13705 -0.00000 -0.00020 0.00002 -0.00018 -3.13724 D13 0.00188 0.00000 -0.00018 0.00001 -0.00017 0.00171 D14 0.00482 -0.00000 -0.00018 0.00001 -0.00017 0.00466 D15 -3.13943 0.00000 -0.00015 0.00000 -0.00015 -3.13958 D16 3.09579 0.00001 0.00002 -0.00010 -0.00008 3.09572 D17 -0.04860 0.00001 0.00004 -0.00005 -0.00002 -0.04862 D18 0.00817 -0.00000 0.00004 -0.00011 -0.00008 0.00809 D19 -3.13623 -0.00000 0.00005 -0.00007 -0.00002 -3.13624 D20 -3.09756 -0.00002 0.00002 -0.00004 -0.00001 -3.09757 D21 0.04289 -0.00003 0.00001 0.00004 0.00005 0.04294 D22 -0.01333 0.00000 0.00003 -0.00002 0.00001 -0.01332 D23 3.12713 -0.00000 0.00002 0.00005 0.00007 3.12720 D24 3.13838 0.00000 0.00008 -0.00008 0.00001 3.13838 D25 0.00481 -0.00000 0.00007 -0.00006 0.00001 0.00482 D26 -0.00047 -0.00000 0.00006 -0.00007 -0.00001 -0.00048 D27 -3.13404 -0.00000 0.00004 -0.00005 -0.00001 -3.13405 D28 3.13960 0.00000 -0.00001 -0.00006 -0.00007 3.13953 D29 0.00176 0.00000 -0.00002 0.00003 0.00000 0.00177 D30 -0.00474 0.00000 0.00001 -0.00006 -0.00005 -0.00479 D31 3.14061 0.00000 0.00000 0.00002 0.00002 3.14064 D32 0.00091 0.00000 -0.00006 0.00015 0.00010 0.00101 D33 3.13867 0.00000 -0.00005 0.00007 0.00002 3.13869 D34 -3.13782 0.00000 -0.00007 0.00011 0.00003 -3.13778 D35 -0.00006 0.00000 -0.00007 0.00002 -0.00004 -0.00010 D36 0.00933 -0.00000 -0.00008 0.00011 0.00003 0.00936 D37 -3.14043 -0.00000 -0.00006 0.00009 0.00003 -3.14039 D38 -3.13111 0.00001 -0.00006 0.00004 -0.00003 -3.13114 D39 0.00232 0.00001 -0.00005 0.00002 -0.00003 0.00229 Item Value Threshold Converged? Maximum Force 0.000107 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.011281 0.010000 NO RMS Displacement 0.002467 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619567 0.000000 3 O 1.606400 2.469652 0.000000 4 O 1.607769 2.486070 2.524922 0.000000 5 O 1.478324 2.652654 2.611628 2.627299 0.000000 6 O 7.487659 6.258845 8.708988 7.495171 7.834865 7 O 7.221413 6.285556 8.633432 7.400695 7.148918 8 N 6.710828 5.604907 8.031318 6.826405 6.882254 9 C 2.661963 1.388552 3.824267 3.177021 3.290482 10 C 5.271551 4.136564 6.565197 5.464349 5.532846 11 C 3.806148 2.363297 4.744102 3.981745 4.642436 12 C 3.180974 2.440693 4.585764 3.786328 3.172378 13 C 4.536992 3.691895 5.952192 4.930012 4.481107 14 C 4.997139 3.643438 6.075770 5.085671 5.619652 15 H 2.147317 2.992457 0.971882 3.348501 2.660443 16 H 2.153939 3.333202 3.028073 0.972201 2.702581 17 H 4.011809 2.555555 4.627554 4.071397 5.104005 18 H 2.917335 2.693248 4.353066 3.745960 2.433643 19 H 5.923229 4.523417 6.893555 5.891464 6.648559 20 H 5.233458 4.592757 6.702586 5.657333 4.898562 6 7 8 9 10 6 O 0.000000 7 O 2.180553 0.000000 8 N 1.231271 1.231056 0.000000 9 C 4.913481 4.913011 4.218858 0.000000 10 C 2.313366 2.313655 1.468604 2.750255 0.000000 11 C 4.108514 4.710218 3.738268 1.396822 2.397569 12 C 4.716347 4.112490 3.743655 1.398202 2.404080 13 C 3.565944 2.721647 2.467821 2.402645 1.393710 14 C 2.720113 3.566484 2.467871 2.406555 1.394801 15 H 9.214050 9.004549 8.475915 4.310189 7.018631 16 H 8.087184 7.814372 7.354018 3.939483 6.052108 17 H 4.788960 5.681181 4.626021 2.146399 3.392946 18 H 5.682350 4.785367 4.625533 2.155712 3.395511 19 H 2.397504 3.885943 2.664639 3.399985 2.147194 20 H 3.884615 2.397814 2.663264 3.395723 2.145230 11 12 13 14 15 11 C 0.000000 12 C 2.439247 0.000000 13 C 2.801896 1.391692 0.000000 14 C 1.389558 2.812029 2.437329 0.000000 15 H 5.330126 4.909890 6.295715 6.628410 0.000000 16 H 4.821636 4.297503 5.395849 5.825869 3.731740 17 H 1.084429 3.411137 3.885966 2.161525 5.285301 18 H 3.415913 1.083775 2.160381 3.895621 4.526827 19 H 2.162455 3.894506 3.409025 1.082810 7.487470 20 H 3.884488 2.160799 1.082936 3.408591 6.964960 16 17 18 19 20 16 H 0.000000 17 H 4.993207 0.000000 18 H 4.081962 4.295157 0.000000 19 H 6.655677 2.518768 4.978188 0.000000 20 H 5.988177 4.968709 2.510967 4.286401 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840100 0.181810 0.072944 2 8 0 -1.626483 -0.675300 -0.571646 3 8 0 -4.095143 -0.622991 -0.525123 4 8 0 -2.773594 -0.307352 1.603048 5 8 0 -2.848621 1.642177 -0.156614 6 8 0 4.578107 -0.822278 0.237428 7 8 0 4.288365 1.335750 0.120066 8 7 0 3.870605 0.177765 0.113391 9 6 0 -0.280526 -0.404580 -0.363833 10 6 0 2.425834 -0.025749 -0.053985 11 6 0 0.554271 -1.515134 -0.219278 12 6 0 0.228139 0.897813 -0.365062 13 6 0 1.597508 1.085249 -0.202263 14 6 0 1.922071 -1.326368 -0.063199 15 1 0 -4.485897 -0.135192 -1.269379 16 1 0 -3.181127 0.349079 2.193126 17 1 0 0.120274 -2.508887 -0.228629 18 1 0 -0.440289 1.741359 -0.492349 19 1 0 2.599128 -2.163205 0.054174 20 1 0 2.030361 2.077898 -0.196399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759599 0.2647841 0.2481126 226 basis functions, 440 primitive gaussians, 226 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.9107657874 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1079.68052853 A.U. after 9 cycles Convg = 0.3727D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000072329 RMS 0.000015453 Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.66D+00 RLast= 1.21D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00145 0.00191 0.00347 0.00683 0.01878 Eigenvalues --- 0.01912 0.01935 0.01966 0.01986 0.02022 Eigenvalues --- 0.02028 0.02137 0.02427 0.02767 0.11765 Eigenvalues --- 0.13670 0.14006 0.14646 0.15555 0.15746 Eigenvalues --- 0.15933 0.16008 0.16029 0.17072 0.17308 Eigenvalues --- 0.21044 0.21496 0.22111 0.22984 0.23842 Eigenvalues --- 0.25003 0.25308 0.30163 0.36386 0.39196 Eigenvalues --- 0.40409 0.42333 0.43033 0.43407 0.43723 Eigenvalues --- 0.43848 0.43924 0.44079 0.45356 0.46847 Eigenvalues --- 0.49872 0.56604 0.65598 0.75618 0.77143 Eigenvalues --- 0.99685 1.00548 1.16047 1.210801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56073 -0.53587 -1.35437 1.31293 0.79710 DIIS coeff's: -0.86827 -0.13788 0.19809 0.07435 -0.04175 DIIS coeff's: -0.05513 0.03814 0.03303 -0.00727 -0.00693 DIIS coeff's: -0.00658 0.00108 0.00068 0.00165 -0.00372 Cosine: 0.947 > 0.500 Length: 0.877 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00210980 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06054 0.00005 0.00018 0.00001 0.00019 3.06073 R2 3.03566 -0.00001 -0.00001 -0.00001 -0.00002 3.03564 R3 3.03824 0.00000 -0.00003 0.00001 -0.00001 3.03823 R4 2.79363 -0.00004 -0.00005 -0.00001 -0.00005 2.79357 R5 2.62398 -0.00006 -0.00009 0.00000 -0.00009 2.62389 R6 1.83659 -0.00001 -0.00002 -0.00000 -0.00003 1.83656 R7 1.83719 -0.00002 -0.00003 -0.00000 -0.00003 1.83716 R8 2.32677 -0.00000 -0.00000 -0.00000 -0.00000 2.32676 R9 2.32636 0.00001 -0.00000 0.00001 0.00001 2.32636 R10 2.77526 -0.00000 -0.00001 0.00000 -0.00000 2.77526 R11 2.63961 0.00000 -0.00001 0.00001 -0.00000 2.63961 R12 2.64222 -0.00001 -0.00002 0.00001 -0.00000 2.64221 R13 2.63373 0.00000 0.00003 -0.00000 0.00003 2.63376 R14 2.63579 -0.00000 -0.00000 -0.00002 -0.00002 2.63578 R15 2.62588 0.00000 0.00001 0.00001 0.00002 2.62591 R16 2.04927 0.00000 0.00001 -0.00001 0.00001 2.04928 R17 2.62992 -0.00002 -0.00004 0.00001 -0.00004 2.62988 R18 2.04804 0.00001 0.00001 0.00001 0.00002 2.04806 R19 2.04645 0.00000 -0.00000 0.00000 -0.00000 2.04645 R20 2.04621 0.00000 0.00000 -0.00000 0.00000 2.04622 A1 1.74379 -0.00000 -0.00010 0.00001 -0.00009 1.74370 A2 1.75866 -0.00000 -0.00005 0.00001 -0.00004 1.75862 A3 2.05478 -0.00001 -0.00002 0.00001 -0.00002 2.05476 A4 1.80720 0.00000 0.00010 0.00000 0.00010 1.80730 A5 2.01817 0.00002 0.00009 0.00001 0.00010 2.01826 A6 2.03596 -0.00001 -0.00002 -0.00003 -0.00005 2.03591 A7 2.16955 -0.00007 -0.00049 -0.00001 -0.00049 2.16906 A8 1.92599 0.00001 -0.00001 0.00002 0.00001 1.92600 A9 1.93356 0.00000 0.00004 0.00000 0.00004 1.93361 A10 2.17542 0.00000 -0.00000 0.00000 -0.00000 2.17542 A11 2.05354 0.00001 0.00001 0.00002 0.00003 2.05357 A12 2.05422 -0.00001 -0.00001 -0.00002 -0.00002 2.05420 A13 2.02616 0.00005 0.00030 0.00000 0.00030 2.02646 A14 2.13426 -0.00004 -0.00025 -0.00000 -0.00025 2.13400 A15 2.12145 -0.00000 -0.00004 -0.00000 -0.00004 2.12141 A16 2.07870 -0.00001 -0.00003 0.00000 -0.00003 2.07867 A17 2.07748 0.00001 0.00001 -0.00000 0.00001 2.07749 A18 2.12700 0.00000 0.00002 -0.00000 0.00002 2.12702 A19 2.08507 -0.00001 0.00000 -0.00000 -0.00000 2.08506 A20 2.08117 0.00001 0.00003 0.00001 0.00004 2.08121 A21 2.11694 -0.00000 -0.00003 -0.00001 -0.00003 2.11691 A22 2.07523 0.00001 0.00009 -0.00001 0.00008 2.07531 A23 2.09524 -0.00000 -0.00002 -0.00001 -0.00003 2.09521 A24 2.11271 -0.00001 -0.00006 0.00002 -0.00005 2.11266 A25 2.08275 -0.00001 -0.00007 0.00001 -0.00006 2.08269 A26 2.08582 -0.00000 0.00000 -0.00002 -0.00001 2.08581 A27 2.11458 0.00001 0.00007 0.00001 0.00007 2.11466 A28 2.07480 -0.00000 0.00000 0.00001 0.00001 2.07480 A29 2.08760 0.00000 -0.00000 0.00000 -0.00000 2.08760 A30 2.12078 -0.00000 -0.00000 -0.00001 -0.00001 2.12078 D1 -3.13502 -0.00001 -0.00012 0.00001 -0.00011 -3.13513 D2 -1.28539 -0.00001 -0.00006 0.00002 -0.00004 -1.28544 D3 0.94879 -0.00003 -0.00015 -0.00001 -0.00015 0.94864 D4 -1.79158 -0.00000 -0.00117 -0.00004 -0.00121 -1.79279 D5 2.68142 0.00000 -0.00112 -0.00005 -0.00116 2.68026 D6 0.43246 -0.00001 -0.00122 -0.00002 -0.00124 0.43122 D7 2.74375 -0.00001 -0.00054 -0.00001 -0.00054 2.74321 D8 -1.74064 -0.00001 -0.00063 0.00000 -0.00063 -1.74126 D9 0.49735 0.00002 -0.00045 -0.00000 -0.00045 0.49690 D10 2.46737 -0.00002 -0.00314 0.00000 -0.00314 2.46423 D11 -0.72862 -0.00001 -0.00295 0.00001 -0.00295 -0.73157 D12 -3.13724 0.00000 -0.00008 0.00003 -0.00005 -3.13728 D13 0.00171 0.00000 -0.00006 0.00004 -0.00002 0.00169 D14 0.00466 -0.00000 -0.00010 0.00004 -0.00006 0.00459 D15 -3.13958 0.00000 -0.00008 0.00004 -0.00004 -3.13962 D16 3.09572 0.00001 0.00014 -0.00003 0.00011 3.09583 D17 -0.04862 0.00001 0.00013 -0.00001 0.00012 -0.04850 D18 0.00809 -0.00000 -0.00004 -0.00003 -0.00007 0.00802 D19 -3.13624 -0.00000 -0.00005 -0.00001 -0.00007 -3.13631 D20 -3.09757 -0.00001 -0.00012 0.00003 -0.00009 -3.09766 D21 0.04294 -0.00002 -0.00021 -0.00001 -0.00022 0.04272 D22 -0.01332 0.00000 0.00009 0.00003 0.00013 -0.01319 D23 3.12720 -0.00000 0.00001 -0.00001 -0.00000 3.12720 D24 3.13838 0.00000 0.00001 0.00002 0.00003 3.13842 D25 0.00482 -0.00000 -0.00005 0.00001 -0.00004 0.00478 D26 -0.00048 -0.00000 -0.00001 0.00002 0.00001 -0.00048 D27 -3.13405 -0.00000 -0.00007 0.00000 -0.00007 -3.13412 D28 3.13953 0.00000 0.00004 -0.00002 0.00002 3.13955 D29 0.00177 -0.00000 -0.00001 -0.00002 -0.00003 0.00174 D30 -0.00479 0.00000 0.00006 -0.00001 0.00005 -0.00474 D31 3.14064 0.00000 0.00002 -0.00002 0.00000 3.14064 D32 0.00101 -0.00000 -0.00004 0.00002 -0.00002 0.00099 D33 3.13869 0.00000 0.00001 0.00002 0.00003 3.13872 D34 -3.13778 0.00000 -0.00003 0.00000 -0.00002 -3.13781 D35 -0.00010 0.00000 0.00002 0.00001 0.00003 -0.00008 D36 0.00936 -0.00000 -0.00007 -0.00002 -0.00009 0.00927 D37 -3.14039 -0.00000 -0.00001 -0.00001 -0.00002 -3.14041 D38 -3.13114 0.00000 0.00002 0.00002 0.00004 -3.13110 D39 0.00229 0.00001 0.00009 0.00003 0.00011 0.00240 Item Value Threshold Converged? Maximum Force 0.000072 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.008346 0.010000 YES RMS Displacement 0.002110 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6196 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6064 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6078 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4783 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3886 -DE/DX = -0.0001 ! ! R6 R(3,15) 0.9719 -DE/DX = 0.0 ! ! R7 R(4,16) 0.9722 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2313 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2311 -DE/DX = 0.0 ! ! R10 R(8,10) 1.4686 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3968 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3982 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3937 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3948 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3896 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0844 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3917 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(13,20) 1.0829 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.9118 -DE/DX = 0.0 ! ! A2 A(2,1,4) 100.764 -DE/DX = 0.0 ! ! A3 A(2,1,5) 117.7303 -DE/DX = 0.0 ! ! A4 A(3,1,4) 103.545 -DE/DX = 0.0 ! ! A5 A(3,1,5) 115.6324 -DE/DX = 0.0 ! ! A6 A(4,1,5) 116.6522 -DE/DX = 0.0 ! ! A7 A(1,2,9) 124.3061 -DE/DX = -0.0001 ! ! A8 A(1,3,15) 110.3509 -DE/DX = 0.0 ! ! A9 A(1,4,16) 110.785 -DE/DX = 0.0 ! ! A10 A(6,8,7) 124.6425 -DE/DX = 0.0 ! ! A11 A(6,8,10) 117.6594 -DE/DX = 0.0 ! ! A12 A(7,8,10) 117.6981 -DE/DX = 0.0 ! ! A13 A(2,9,11) 116.0903 -DE/DX = 0.0 ! ! A14 A(2,9,12) 122.2838 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.5504 -DE/DX = 0.0 ! ! A16 A(8,10,13) 119.1007 -DE/DX = 0.0 ! ! A17 A(8,10,14) 119.031 -DE/DX = 0.0 ! ! A18 A(13,10,14) 121.8681 -DE/DX = 0.0 ! ! A19 A(9,11,14) 119.4656 -DE/DX = 0.0 ! ! A20 A(9,11,17) 119.2424 -DE/DX = 0.0 ! ! A21 A(14,11,17) 121.2918 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.9021 -DE/DX = 0.0 ! ! A23 A(9,12,18) 120.0485 -DE/DX = 0.0 ! ! A24 A(13,12,18) 121.0494 -DE/DX = 0.0 ! ! A25 A(10,13,12) 119.3328 -DE/DX = 0.0 ! ! A26 A(10,13,20) 119.5089 -DE/DX = 0.0 ! ! A27 A(12,13,20) 121.1566 -DE/DX = 0.0 ! ! A28 A(10,14,11) 118.877 -DE/DX = 0.0 ! ! A29 A(10,14,19) 119.6107 -DE/DX = 0.0 ! ! A30 A(11,14,19) 121.5119 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -179.6237 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -73.6477 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 54.3618 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -102.6498 -DE/DX = 0.0 ! ! D5 D(4,1,3,15) 153.6339 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) 24.7782 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 157.2056 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -99.7312 -DE/DX = 0.0 ! ! D9 D(5,1,4,16) 28.4963 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 141.3701 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -41.7468 -DE/DX = 0.0 ! ! D12 D(6,8,10,13) -179.7504 -DE/DX = 0.0 ! ! D13 D(6,8,10,14) 0.098 -DE/DX = 0.0 ! ! D14 D(7,8,10,13) 0.2667 -DE/DX = 0.0 ! ! D15 D(7,8,10,14) -179.8849 -DE/DX = 0.0 ! ! D16 D(2,9,11,14) 177.3715 -DE/DX = 0.0 ! ! D17 D(2,9,11,17) -2.7856 -DE/DX = 0.0 ! ! D18 D(12,9,11,14) 0.4636 -DE/DX = 0.0 ! ! D19 D(12,9,11,17) -179.6935 -DE/DX = 0.0 ! ! D20 D(2,9,12,13) -177.4779 -DE/DX = 0.0 ! ! D21 D(2,9,12,18) 2.4603 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -0.763 -DE/DX = 0.0 ! ! D23 D(11,9,12,18) 179.1753 -DE/DX = 0.0 ! ! D24 D(8,10,13,12) 179.8162 -DE/DX = 0.0 ! ! D25 D(8,10,13,20) 0.2761 -DE/DX = 0.0 ! ! D26 D(14,10,13,12) -0.0277 -DE/DX = 0.0 ! ! D27 D(14,10,13,20) -179.5678 -DE/DX = 0.0 ! ! D28 D(8,10,14,11) 179.8815 -DE/DX = 0.0 ! ! D29 D(8,10,14,19) 0.1013 -DE/DX = 0.0 ! ! D30 D(13,10,14,11) -0.2745 -DE/DX = 0.0 ! ! D31 D(13,10,14,19) 179.9452 -DE/DX = 0.0 ! ! D32 D(9,11,14,10) 0.0578 -DE/DX = 0.0 ! ! D33 D(9,11,14,19) 179.8337 -DE/DX = 0.0 ! ! D34 D(17,11,14,10) -179.7818 -DE/DX = 0.0 ! ! D35 D(17,11,14,19) -0.0059 -DE/DX = 0.0 ! ! D36 D(9,12,13,10) 0.5365 -DE/DX = 0.0 ! ! D37 D(9,12,13,20) -179.9313 -DE/DX = 0.0 ! ! D38 D(18,12,13,10) -179.4011 -DE/DX = 0.0 ! ! D39 D(18,12,13,20) 0.1312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619567 0.000000 3 O 1.606400 2.469652 0.000000 4 O 1.607769 2.486070 2.524922 0.000000 5 O 1.478324 2.652654 2.611628 2.627299 0.000000 6 O 7.487659 6.258845 8.708988 7.495171 7.834865 7 O 7.221413 6.285556 8.633432 7.400695 7.148918 8 N 6.710828 5.604907 8.031318 6.826405 6.882254 9 C 2.661963 1.388552 3.824267 3.177021 3.290482 10 C 5.271551 4.136564 6.565197 5.464349 5.532846 11 C 3.806148 2.363297 4.744102 3.981745 4.642436 12 C 3.180974 2.440693 4.585764 3.786328 3.172378 13 C 4.536992 3.691895 5.952192 4.930012 4.481107 14 C 4.997139 3.643438 6.075770 5.085671 5.619652 15 H 2.147317 2.992457 0.971882 3.348501 2.660443 16 H 2.153939 3.333202 3.028073 0.972201 2.702581 17 H 4.011809 2.555555 4.627554 4.071397 5.104005 18 H 2.917335 2.693248 4.353066 3.745960 2.433643 19 H 5.923229 4.523417 6.893555 5.891464 6.648559 20 H 5.233458 4.592757 6.702586 5.657333 4.898562 6 7 8 9 10 6 O 0.000000 7 O 2.180553 0.000000 8 N 1.231271 1.231056 0.000000 9 C 4.913481 4.913011 4.218858 0.000000 10 C 2.313366 2.313655 1.468604 2.750255 0.000000 11 C 4.108514 4.710218 3.738268 1.396822 2.397569 12 C 4.716347 4.112490 3.743655 1.398202 2.404080 13 C 3.565944 2.721647 2.467821 2.402645 1.393710 14 C 2.720113 3.566484 2.467871 2.406555 1.394801 15 H 9.214050 9.004549 8.475915 4.310189 7.018631 16 H 8.087184 7.814372 7.354018 3.939483 6.052108 17 H 4.788960 5.681181 4.626021 2.146399 3.392946 18 H 5.682350 4.785367 4.625533 2.155712 3.395511 19 H 2.397504 3.885943 2.664639 3.399985 2.147194 20 H 3.884615 2.397814 2.663264 3.395723 2.145230 11 12 13 14 15 11 C 0.000000 12 C 2.439247 0.000000 13 C 2.801896 1.391692 0.000000 14 C 1.389558 2.812029 2.437329 0.000000 15 H 5.330126 4.909890 6.295715 6.628410 0.000000 16 H 4.821636 4.297503 5.395849 5.825869 3.731740 17 H 1.084429 3.411137 3.885966 2.161525 5.285301 18 H 3.415913 1.083775 2.160381 3.895621 4.526827 19 H 2.162455 3.894506 3.409025 1.082810 7.487470 20 H 3.884488 2.160799 1.082936 3.408591 6.964960 16 17 18 19 20 16 H 0.000000 17 H 4.993207 0.000000 18 H 4.081962 4.295157 0.000000 19 H 6.655677 2.518768 4.978188 0.000000 20 H 5.988177 4.968709 2.510967 4.286401 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840100 0.181810 0.072944 2 8 0 -1.626483 -0.675300 -0.571646 3 8 0 -4.095143 -0.622991 -0.525123 4 8 0 -2.773594 -0.307352 1.603048 5 8 0 -2.848621 1.642177 -0.156614 6 8 0 4.578107 -0.822278 0.237428 7 8 0 4.288365 1.335750 0.120066 8 7 0 3.870605 0.177765 0.113391 9 6 0 -0.280526 -0.404580 -0.363833 10 6 0 2.425834 -0.025749 -0.053985 11 6 0 0.554271 -1.515134 -0.219278 12 6 0 0.228139 0.897813 -0.365062 13 6 0 1.597508 1.085249 -0.202263 14 6 0 1.922071 -1.326368 -0.063199 15 1 0 -4.485897 -0.135192 -1.269379 16 1 0 -3.181127 0.349079 2.193126 17 1 0 0.120274 -2.508887 -0.228629 18 1 0 -0.440289 1.741359 -0.492349 19 1 0 2.599128 -2.163205 0.054174 20 1 0 2.030361 2.077898 -0.196399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759599 0.2647841 0.2481126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.27571 -19.22105 -19.21551 -19.21385 -19.18128 Alpha occ. eigenvalues -- -19.18126 -19.14019 -14.57314 -10.29212 -10.25651 Alpha occ. eigenvalues -- -10.22854 -10.22812 -10.22266 -10.22060 -6.72065 Alpha occ. eigenvalues -- -4.88466 -4.88427 -4.88272 -1.22449 -1.13212 Alpha occ. eigenvalues -- -1.07737 -1.06493 -1.05153 -0.99052 -0.89688 Alpha occ. eigenvalues -- -0.81306 -0.78439 -0.72359 -0.66720 -0.65053 Alpha occ. eigenvalues -- -0.60673 -0.57869 -0.57591 -0.55495 -0.53238 Alpha occ. eigenvalues -- -0.52179 -0.50036 -0.48689 -0.47570 -0.46521 Alpha occ. eigenvalues -- -0.45753 -0.45679 -0.43543 -0.41981 -0.40166 Alpha occ. eigenvalues -- -0.39092 -0.38263 -0.37509 -0.36499 -0.32237 Alpha occ. eigenvalues -- -0.31846 -0.31042 -0.30807 -0.29140 -0.28516 Alpha occ. eigenvalues -- -0.27327 Alpha virt. eigenvalues -- -0.08953 -0.03437 -0.00107 0.01453 0.05569 Alpha virt. eigenvalues -- 0.07247 0.09317 0.10783 0.12498 0.13426 Alpha virt. eigenvalues -- 0.14035 0.14862 0.16508 0.18313 0.19354 Alpha virt. eigenvalues -- 0.22434 0.24893 0.26611 0.27065 0.29337 Alpha virt. eigenvalues -- 0.30675 0.32373 0.34060 0.34676 0.37299 Alpha virt. eigenvalues -- 0.41133 0.48294 0.49243 0.49879 0.51498 Alpha virt. eigenvalues -- 0.52341 0.54449 0.55231 0.55896 0.56624 Alpha virt. eigenvalues -- 0.56999 0.59049 0.59761 0.63102 0.63778 Alpha virt. eigenvalues -- 0.65359 0.70345 0.72209 0.72912 0.74777 Alpha virt. eigenvalues -- 0.76227 0.76631 0.77394 0.78560 0.79284 Alpha virt. eigenvalues -- 0.81154 0.82679 0.84893 0.85651 0.88091 Alpha virt. eigenvalues -- 0.90044 0.90876 0.91814 0.92499 0.94117 Alpha virt. eigenvalues -- 0.94682 0.95649 0.96369 0.97796 0.98331 Alpha virt. eigenvalues -- 0.98560 1.00713 1.00984 1.04331 1.06111 Alpha virt. eigenvalues -- 1.08926 1.11921 1.12708 1.13889 1.14709 Alpha virt. eigenvalues -- 1.17354 1.19496 1.20477 1.20945 1.24989 Alpha virt. eigenvalues -- 1.27137 1.27495 1.29912 1.34569 1.36020 Alpha virt. eigenvalues -- 1.37678 1.39036 1.41446 1.41708 1.43790 Alpha virt. eigenvalues -- 1.45864 1.46693 1.46997 1.52213 1.55769 Alpha virt. eigenvalues -- 1.64603 1.68457 1.68827 1.70358 1.70868 Alpha virt. eigenvalues -- 1.71199 1.71859 1.73490 1.75671 1.78403 Alpha virt. eigenvalues -- 1.79607 1.79699 1.80645 1.81325 1.83486 Alpha virt. eigenvalues -- 1.84390 1.89371 1.92871 1.93802 1.94347 Alpha virt. eigenvalues -- 1.95034 1.96198 1.99897 2.02477 2.05192 Alpha virt. eigenvalues -- 2.06665 2.07914 2.11696 2.13051 2.13931 Alpha virt. eigenvalues -- 2.16473 2.18336 2.20803 2.21778 2.25068 Alpha virt. eigenvalues -- 2.26994 2.31179 2.35143 2.37576 2.40282 Alpha virt. eigenvalues -- 2.46849 2.47826 2.51580 2.55227 2.56571 Alpha virt. eigenvalues -- 2.60891 2.62307 2.65648 2.69258 2.71851 Alpha virt. eigenvalues -- 2.72249 2.75052 2.80024 2.82547 2.89044 Alpha virt. eigenvalues -- 2.90101 2.95359 3.01622 3.06561 3.18597 Alpha virt. eigenvalues -- 3.41101 3.47342 3.66980 3.72006 3.76427 Alpha virt. eigenvalues -- 3.83584 3.89526 3.97409 4.03609 4.07413 Alpha virt. eigenvalues -- 4.09187 4.21633 4.30348 4.42226 4.73006 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.127402 2 O -0.565654 3 O -0.609303 4 O -0.619125 5 O -0.553036 6 O -0.395676 7 O -0.395258 8 N 0.378192 9 C 0.369332 10 C 0.282651 11 C -0.168467 12 C -0.184060 13 C -0.162823 14 C -0.158329 15 H 0.450395 16 H 0.449234 17 H 0.168195 18 H 0.205409 19 H 0.189665 20 H 0.191257 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.127402 2 O -0.565654 3 O -0.158908 4 O -0.169892 5 O -0.553036 6 O -0.395676 7 O -0.395258 8 N 0.378192 9 C 0.369332 10 C 0.282651 11 C -0.000271 12 C 0.021349 13 C 0.028434 14 C 0.031336 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4050.8296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0824 Y= -0.7493 Z= -0.0010 Tot= 5.1373 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H6N1O6P1\MILO\03-Oct-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_Nitrophenyl_phosphate_6198\\0,1\ P,-1.5430019275,-2.2261455504,0.8763352829\O,-0.5327564959,-1.74838959 62,-0.2959069821\O,-1.799826423,-3.7442915462,0.4183000193\O,-0.523049 8798,-2.3726046295,2.1105025379\O,-2.7564235707,-1.4151314265,1.111508 2301\O,3.0341572378,3.3056467705,-1.2482651852\O,1.1899619276,4.287565 4396,-0.6240941272\N,1.8624333856,3.2862804674,-0.870486662\C,0.022421 9265,-0.4785129806,-0.3811517569\C,1.222154818,1.9754333326,-0.7016028 447\C,1.3511349136,-0.4163208269,-0.8074899934\C,-0.7178232954,0.67907 95414,-0.122335812\C,-0.1051229374,1.9186221655,-0.2802562753\C,1.9593 379046,0.8223515122,-0.9707392906\H,-2.6679532504,-3.8255427045,-0.011 0108702\H,-0.994828176,-2.3049074938,2.9578619328\H,1.8886935494,-1.33 77900288,-1.0022012088\H,-1.7514006329,0.6027538174,0.1946176165\H,2.9 881699054,0.9090798234,-1.2970229331\H,-0.64380853,2.8383500123,-0.088 7672515\\Version=IA64L-G03RevC.02\State=1-A\HF=-1079.6805285\RMSD=3.72 7e-09\RMSF=2.122e-05\Dipole=-0.7835668,-1.8100788,0.4413607\PG=C01 [X( C6H6N1O6P1)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 18 minutes 53.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:40:51 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7388.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11072. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------------- 4_Nitrophenyl_phosphate_6198 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-1.5430019275,-2.2261455504,0.8763352829 O,0,-0.5327564959,-1.7483895962,-0.2959069821 O,0,-1.799826423,-3.7442915462,0.4183000193 O,0,-0.5230498798,-2.3726046295,2.1105025379 O,0,-2.7564235707,-1.4151314265,1.1115082301 O,0,3.0341572378,3.3056467705,-1.2482651852 O,0,1.1899619276,4.2875654396,-0.6240941272 N,0,1.8624333856,3.2862804674,-0.870486662 C,0,0.0224219265,-0.4785129806,-0.3811517569 C,0,1.222154818,1.9754333326,-0.7016028447 C,0,1.3511349136,-0.4163208269,-0.8074899934 C,0,-0.7178232954,0.6790795414,-0.122335812 C,0,-0.1051229374,1.9186221655,-0.2802562753 C,0,1.9593379046,0.8223515122,-0.9707392906 H,0,-2.6679532504,-3.8255427045,-0.0110108702 H,0,-0.994828176,-2.3049074938,2.9578619328 H,0,1.8886935494,-1.3377900288,-1.0022012088 H,0,-1.7514006329,0.6027538174,0.1946176165 H,0,2.9881699054,0.9090798234,-1.2970229331 H,0,-0.64380853,2.8383500123,-0.0887672515 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.619567 0.000000 3 O 1.606400 2.469652 0.000000 4 O 1.607769 2.486070 2.524922 0.000000 5 O 1.478324 2.652654 2.611628 2.627299 0.000000 6 O 7.487659 6.258845 8.708988 7.495171 7.834865 7 O 7.221413 6.285556 8.633432 7.400695 7.148918 8 N 6.710828 5.604907 8.031318 6.826405 6.882254 9 C 2.661963 1.388552 3.824267 3.177021 3.290482 10 C 5.271551 4.136564 6.565197 5.464349 5.532846 11 C 3.806148 2.363297 4.744102 3.981745 4.642436 12 C 3.180974 2.440693 4.585764 3.786328 3.172378 13 C 4.536992 3.691895 5.952192 4.930012 4.481107 14 C 4.997139 3.643438 6.075770 5.085671 5.619652 15 H 2.147317 2.992457 0.971882 3.348501 2.660443 16 H 2.153939 3.333202 3.028073 0.972201 2.702581 17 H 4.011809 2.555555 4.627554 4.071397 5.104005 18 H 2.917335 2.693248 4.353066 3.745960 2.433643 19 H 5.923229 4.523417 6.893555 5.891464 6.648559 20 H 5.233458 4.592757 6.702586 5.657333 4.898562 6 7 8 9 10 6 O 0.000000 7 O 2.180553 0.000000 8 N 1.231271 1.231056 0.000000 9 C 4.913481 4.913011 4.218858 0.000000 10 C 2.313366 2.313655 1.468604 2.750255 0.000000 11 C 4.108514 4.710218 3.738268 1.396822 2.397569 12 C 4.716347 4.112490 3.743655 1.398202 2.404080 13 C 3.565944 2.721647 2.467821 2.402645 1.393710 14 C 2.720113 3.566484 2.467871 2.406555 1.394801 15 H 9.214050 9.004549 8.475915 4.310189 7.018631 16 H 8.087184 7.814372 7.354018 3.939483 6.052108 17 H 4.788960 5.681181 4.626021 2.146399 3.392946 18 H 5.682350 4.785367 4.625533 2.155712 3.395511 19 H 2.397504 3.885943 2.664639 3.399985 2.147194 20 H 3.884615 2.397814 2.663264 3.395723 2.145230 11 12 13 14 15 11 C 0.000000 12 C 2.439247 0.000000 13 C 2.801896 1.391692 0.000000 14 C 1.389558 2.812029 2.437329 0.000000 15 H 5.330126 4.909890 6.295715 6.628410 0.000000 16 H 4.821636 4.297503 5.395849 5.825869 3.731740 17 H 1.084429 3.411137 3.885966 2.161525 5.285301 18 H 3.415913 1.083775 2.160381 3.895621 4.526827 19 H 2.162455 3.894506 3.409025 1.082810 7.487470 20 H 3.884488 2.160799 1.082936 3.408591 6.964960 16 17 18 19 20 16 H 0.000000 17 H 4.993207 0.000000 18 H 4.081962 4.295157 0.000000 19 H 6.655677 2.518768 4.978188 0.000000 20 H 5.988177 4.968709 2.510967 4.286401 0.000000 Framework group C1[X(C6H6NO6P)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.840100 0.181810 0.072944 2 8 0 -1.626483 -0.675300 -0.571646 3 8 0 -4.095143 -0.622991 -0.525123 4 8 0 -2.773594 -0.307352 1.603048 5 8 0 -2.848621 1.642177 -0.156614 6 8 0 4.578107 -0.822278 0.237428 7 8 0 4.288365 1.335750 0.120066 8 7 0 3.870605 0.177765 0.113391 9 6 0 -0.280526 -0.404580 -0.363833 10 6 0 2.425834 -0.025749 -0.053985 11 6 0 0.554271 -1.515134 -0.219278 12 6 0 0.228139 0.897813 -0.365062 13 6 0 1.597508 1.085249 -0.202263 14 6 0 1.922071 -1.326368 -0.063199 15 1 0 -4.485897 -0.135192 -1.269379 16 1 0 -3.181127 0.349079 2.193126 17 1 0 0.120274 -2.508887 -0.228629 18 1 0 -0.440289 1.741359 -0.492349 19 1 0 2.599128 -2.163205 0.054174 20 1 0 2.030361 2.077898 -0.196399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759599 0.2647841 0.2481126 166 basis functions, 264 primitive gaussians, 166 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.9107657874 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -1073.10477629 A.U. after 13 cycles Convg = 0.4709D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 166 NOA= 56 NOB= 56 NVA= 110 NVB= 110 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 = 434.3063 Anisotropy = 192.1582 XX= 376.8545 YX= 16.1006 ZX= -16.1265 XY= 17.3519 YY= 555.8152 ZY= -29.2463 XZ= 10.3348 YZ= -32.7666 ZZ= 370.2492 Eigenvalues: 365.2025 375.3047 562.4118 2 O Isotropic = 208.1252 Anisotropy = 92.3149 XX= 192.7168 YX= -7.2323 ZX= -12.6337 XY= -35.3466 YY= 171.1740 ZY= 7.4221 XZ= -32.7695 YZ= 10.3656 ZZ= 260.4847 Eigenvalues: 157.8809 196.8262 269.6684 3 O Isotropic = 252.7241 Anisotropy = 105.7646 XX= 275.9796 YX= 29.8673 ZX= 28.9547 XY= 53.0716 YY= 263.4661 ZY= 35.3209 XZ= 13.4939 YZ= 21.6612 ZZ= 218.7267 Eigenvalues: 204.8508 230.0877 323.2338 4 O Isotropic = 260.1507 Anisotropy = 95.2637 XX= 230.7947 YX= -1.0891 ZX= 1.9120 XY= 2.2309 YY= 243.6843 ZY= -51.6846 XZ= -5.6485 YZ= -23.4307 ZZ= 305.9730 Eigenvalues: 226.0215 230.7707 323.6598 5 O Isotropic = 195.5476 Anisotropy = 82.9675 XX= 175.0820 YX= -4.4602 ZX= 4.5748 XY= -0.0979 YY= 248.7919 ZY= -17.9237 XZ= -12.1927 YZ= -8.8157 ZZ= 162.7690 Eigenvalues: 159.6437 176.1398 250.8593 6 O Isotropic = -287.1992 Anisotropy = 776.4977 XX= -474.1706 YX= 217.5404 ZX= -94.0328 XY= -52.8906 YY= -605.6518 ZY= 25.2992 XZ= -82.8438 YZ= 56.7920 ZZ= 218.2248 Eigenvalues: -651.9207 -440.1428 230.4660 7 O Isotropic = -287.3247 Anisotropy = 776.9512 XX= -439.1523 YX= -181.1788 ZX= -74.3895 XY= 89.1025 YY= -642.7126 ZY= 43.9302 XZ= -85.7901 YZ= 9.0202 ZZ= 219.8909 Eigenvalues: -652.7368 -439.8800 230.6428 8 N Isotropic = -75.4324 Anisotropy = 260.2271 XX= -211.1110 YX= -16.1025 ZX= -37.0069 XY= -16.0686 YY= -108.5032 ZY= 5.9239 XZ= -37.0445 YZ= 5.9637 ZZ= 93.3171 Eigenvalues: -217.6871 -106.6623 98.0524 9 C Isotropic = 64.9343 Anisotropy = 106.1027 XX= -11.2820 YX= -10.4831 ZX= -17.6210 XY= -13.1836 YY= 72.6710 ZY= -0.1983 XZ= -18.7889 YZ= -2.4716 ZZ= 133.4138 Eigenvalues: -15.1519 74.2852 135.6694 10 C Isotropic = 74.0278 Anisotropy = 91.8525 XX= 18.2071 YX= -8.7424 ZX= -13.9052 XY= -8.1165 YY= 70.4854 ZY= 1.6809 XZ= -14.3341 YZ= 2.8684 ZZ= 133.3909 Eigenvalues: 15.3117 71.5089 135.2628 11 C Isotropic = 96.6265 Anisotropy = 132.8480 XX= 73.4756 YX= -22.2979 ZX= -12.5348 XY= -20.4654 YY= 32.8859 ZY= 3.6557 XZ= -11.3627 YZ= 7.0883 ZZ= 183.5181 Eigenvalues: 23.7007 80.9870 185.1918 12 C Isotropic = 98.3855 Anisotropy = 139.1143 XX= 60.5549 YX= 24.6019 ZX= -19.3001 XY= 22.6674 YY= 46.9335 ZY= 8.7417 XZ= -19.4427 YZ= 16.3884 ZZ= 187.6680 Eigenvalues: 26.2127 77.8153 191.1284 13 C Isotropic = 93.4594 Anisotropy = 156.3177 XX= 63.4074 YX= -24.6031 ZX= -15.4336 XY= -6.6024 YY= 21.6675 ZY= 7.2500 XZ= -16.8937 YZ= 6.1416 ZZ= 195.3032 Eigenvalues: 16.4707 66.2362 197.6712 14 C Isotropic = 93.3801 Anisotropy = 156.8322 XX= 54.0728 YX= 29.5471 ZX= -19.1304 XY= 12.9525 YY= 30.7964 ZY= 8.4639 XZ= -17.4737 YZ= 11.7777 ZZ= 195.2710 Eigenvalues: 16.3652 65.8401 197.9349 15 H Isotropic = 28.5505 Anisotropy = 17.4799 XX= 30.2839 YX= -1.5593 ZX= 8.3884 XY= -1.7264 YY= 23.7226 ZY= -3.6267 XZ= 8.5356 YZ= -2.8926 ZZ= 31.6451 Eigenvalues: 21.7111 23.7367 40.2038 16 H Isotropic = 28.9404 Anisotropy = 18.6240 XX= 25.1077 YX= -3.4863 ZX= -5.3316 XY= -3.1307 YY= 26.1784 ZY= 6.4033 XZ= -6.2145 YZ= 6.0356 ZZ= 35.5350 Eigenvalues: 22.2413 23.2234 41.3564 17 H Isotropic = 24.5418 Anisotropy = 5.5427 XX= 26.6646 YX= -1.5455 ZX= 0.3780 XY= -1.5469 YY= 26.6810 ZY= 0.0490 XZ= 0.6832 YZ= -0.0559 ZZ= 20.2797 Eigenvalues: 20.2334 25.1550 28.2369 18 H Isotropic = 23.8382 Anisotropy = 8.4808 XX= 28.8526 YX= 1.5655 ZX= -0.4015 XY= 1.5479 YY= 25.0681 ZY= -0.9414 XZ= -0.8710 YZ= -1.3101 ZZ= 17.5940 Eigenvalues: 17.4136 24.6090 29.4921 19 H Isotropic = 23.4496 Anisotropy = 4.6430 XX= 26.3253 YX= -0.8031 ZX= 0.7730 XY= -0.1675 YY= 24.8138 ZY= -0.1188 XZ= 0.7108 YZ= -0.1699 ZZ= 19.2097 Eigenvalues: 19.1316 24.6723 26.5449 20 H Isotropic = 23.5466 Anisotropy = 4.8057 XX= 26.3819 YX= 0.9503 ZX= 0.6635 XY= 0.5422 YY= 25.0081 ZY= -0.2717 XZ= 0.7173 YZ= -0.1300 ZZ= 19.2498 Eigenvalues: 19.1708 24.7186 26.7504 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.95449 -19.19444 -19.17416 -19.17199 -19.14804 Alpha occ. eigenvalues -- -19.14776 -19.09892 -14.55846 -10.28855 -10.25363 Alpha occ. eigenvalues -- -10.22333 -10.22316 -10.21631 -10.21523 -6.74690 Alpha occ. eigenvalues -- -4.87957 -4.87916 -4.87851 -1.27877 -1.15995 Alpha occ. eigenvalues -- -1.10440 -1.10031 -1.08420 -1.01504 -0.93482 Alpha occ. eigenvalues -- -0.84666 -0.81491 -0.74884 -0.68475 -0.67417 Alpha occ. eigenvalues -- -0.62470 -0.59585 -0.58232 -0.56782 -0.55979 Alpha occ. eigenvalues -- -0.54240 -0.50326 -0.49113 -0.48442 -0.47812 Alpha occ. eigenvalues -- -0.47468 -0.46081 -0.44125 -0.42490 -0.40558 Alpha occ. eigenvalues -- -0.39498 -0.38954 -0.37745 -0.36472 -0.32071 Alpha occ. eigenvalues -- -0.31904 -0.31003 -0.30965 -0.29913 -0.29767 Alpha occ. eigenvalues -- -0.28411 Alpha virt. eigenvalues -- -0.07993 -0.02731 0.00872 0.04956 0.09263 Alpha virt. eigenvalues -- 0.10211 0.11941 0.13517 0.14649 0.16036 Alpha virt. eigenvalues -- 0.16781 0.17313 0.20416 0.20860 0.22496 Alpha virt. eigenvalues -- 0.26085 0.28831 0.29057 0.30448 0.34360 Alpha virt. eigenvalues -- 0.37138 0.41988 0.44058 0.47385 0.49320 Alpha virt. eigenvalues -- 0.52662 0.57897 0.58975 0.62100 0.63947 Alpha virt. eigenvalues -- 0.68055 0.68217 0.70532 0.74756 0.77432 Alpha virt. eigenvalues -- 0.78154 0.78984 0.80309 0.82121 0.83401 Alpha virt. eigenvalues -- 0.85077 0.91168 0.92171 0.93048 0.95808 Alpha virt. eigenvalues -- 0.96715 0.99923 1.00563 1.03432 1.06408 Alpha virt. eigenvalues -- 1.10381 1.11244 1.12103 1.15628 1.19617 Alpha virt. eigenvalues -- 1.25633 1.33303 1.35009 1.41226 1.42406 Alpha virt. eigenvalues -- 1.46569 1.47289 1.49157 1.49285 1.49694 Alpha virt. eigenvalues -- 1.50867 1.51417 1.52986 1.53188 1.54625 Alpha virt. eigenvalues -- 1.56281 1.60645 1.61992 1.64746 1.65680 Alpha virt. eigenvalues -- 1.68196 1.71139 1.71801 1.79506 1.81348 Alpha virt. eigenvalues -- 1.83884 1.98222 2.03380 2.04874 2.05444 Alpha virt. eigenvalues -- 2.05795 2.09431 2.12322 2.14570 2.20261 Alpha virt. eigenvalues -- 2.24478 2.33098 2.37589 2.38689 2.49226 Alpha virt. eigenvalues -- 2.55165 2.63352 2.69893 2.73639 2.75684 Alpha virt. eigenvalues -- 2.76835 2.79420 2.85989 2.88432 3.01791 Alpha virt. eigenvalues -- 3.02399 3.11679 3.15051 3.22907 3.44437 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.183207 2 O -0.623736 3 O -0.486294 4 O -0.488035 5 O -0.506650 6 O -0.316092 7 O -0.315879 8 N 0.136326 9 C 0.282240 10 C 0.251768 11 C -0.132341 12 C -0.157022 13 C -0.116743 14 C -0.115152 15 H 0.304088 16 H 0.304930 17 H 0.189385 18 H 0.203695 19 H 0.200242 20 H 0.202062 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.183207 2 O -0.623736 3 O -0.182206 4 O -0.183105 5 O -0.506650 6 O -0.316092 7 O -0.315879 8 N 0.136326 9 C 0.282240 10 C 0.251768 11 C 0.057044 12 C 0.046674 13 C 0.085319 14 C 0.085090 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4049.1623 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0995 Y= -0.3868 Z= 0.1134 Tot= 5.1154 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H6N1O6P1\MILO\03-Oct-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_Nitrophenyl_phosp hate_6198\\0,1\P,0,-1.5430019275,-2.2261455504,0.8763352829\O,0,-0.532 7564959,-1.7483895962,-0.2959069821\O,0,-1.799826423,-3.7442915462,0.4 183000193\O,0,-0.5230498798,-2.3726046295,2.1105025379\O,0,-2.75642357 07,-1.4151314265,1.1115082301\O,0,3.0341572378,3.3056467705,-1.2482651 852\O,0,1.1899619276,4.2875654396,-0.6240941272\N,0,1.8624333856,3.286 2804674,-0.870486662\C,0,0.0224219265,-0.4785129806,-0.3811517569\C,0, 1.222154818,1.9754333326,-0.7016028447\C,0,1.3511349136,-0.4163208269, -0.8074899934\C,0,-0.7178232954,0.6790795414,-0.122335812\C,0,-0.10512 29374,1.9186221655,-0.2802562753\C,0,1.9593379046,0.8223515122,-0.9707 392906\H,0,-2.6679532504,-3.8255427045,-0.0110108702\H,0,-0.994828176, -2.3049074938,2.9578619328\H,0,1.8886935494,-1.3377900288,-1.002201208 8\H,0,-1.7514006329,0.6027538174,0.1946176165\H,0,2.9881699054,0.90907 98234,-1.2970229331\H,0,-0.64380853,2.8383500123,-0.0887672515\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-1073.1047763\RMSD=4.709e-09\Dipole=-0 .8780871,-1.7323178,0.527622\PG=C01 [X(C6H6N1O6P1)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL, AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:42:13 2006.