Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3156.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3157. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- L_glutamic_acid_3596 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.7699 -1.5649 0.1615 C -2.3773 1.3479 0.1828 O 2.9729 -1.7759 0.2297 C 1.2541 -0.2044 0.1939 O -2.9664 2.4189 0.2159 C -0.2973 -0.104 0.2217 C -0.9277 1.3154 0.2419 O 1.0427 -2.5511 0.0621 N 1.7749 0.5337 -0.968 O -3.0621 0.3324 0.0852 H 1.6404 0.2855 1.0929 H -0.6548 -0.6364 1.1095 H -0.6832 -0.6309 -0.6566 H -0.5987 1.8316 1.1484 H -0.5537 1.884 -0.6136 H 1.3676 -3.3679 0.031 H 2.7945 0.4653 -0.9599 H 1.4432 0.0541 -1.8077 H -3.939 0.3668 0.0293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2233 estimate D2E/DX2 ! ! R2 R(1,4) 1.4554 estimate D2E/DX2 ! ! R3 R(1,8) 1.2293 estimate D2E/DX2 ! ! R4 R(2,5) 1.2228 estimate D2E/DX2 ! ! R5 R(2,7) 1.4512 estimate D2E/DX2 ! ! R6 R(2,10) 1.2287 estimate D2E/DX2 ! ! R7 R(4,6) 1.5549 estimate D2E/DX2 ! ! R8 R(4,9) 1.4717 estimate D2E/DX2 ! ! R9 R(4,11) 1.0943 estimate D2E/DX2 ! ! R10 R(6,7) 1.5532 estimate D2E/DX2 ! ! R11 R(6,12) 1.0952 estimate D2E/DX2 ! ! R12 R(6,13) 1.0945 estimate D2E/DX2 ! ! R13 R(7,14) 1.0938 estimate D2E/DX2 ! ! R14 R(7,15) 1.0932 estimate D2E/DX2 ! ! R15 R(8,16) 0.8796 estimate D2E/DX2 ! ! R16 R(9,17) 1.0219 estimate D2E/DX2 ! ! R17 R(9,18) 1.0223 estimate D2E/DX2 ! ! R18 R(10,19) 0.8794 estimate D2E/DX2 ! ! A1 A(3,1,4) 120.5672 estimate D2E/DX2 ! ! A2 A(3,1,8) 116.607 estimate D2E/DX2 ! ! A3 A(4,1,8) 122.8254 estimate D2E/DX2 ! ! A4 A(5,2,7) 119.9845 estimate D2E/DX2 ! ! A5 A(5,2,10) 117.2282 estimate D2E/DX2 ! ! A6 A(7,2,10) 122.7829 estimate D2E/DX2 ! ! A7 A(1,4,6) 114.4802 estimate D2E/DX2 ! ! A8 A(1,4,9) 109.0162 estimate D2E/DX2 ! ! A9 A(1,4,11) 108.1611 estimate D2E/DX2 ! ! A10 A(6,4,9) 109.5605 estimate D2E/DX2 ! ! A11 A(6,4,11) 107.9767 estimate D2E/DX2 ! ! A12 A(9,4,11) 107.4062 estimate D2E/DX2 ! ! A13 A(4,6,7) 117.658 estimate D2E/DX2 ! ! A14 A(4,6,12) 107.9868 estimate D2E/DX2 ! ! A15 A(4,6,13) 107.8396 estimate D2E/DX2 ! ! A16 A(7,6,12) 107.5305 estimate D2E/DX2 ! ! A17 A(7,6,13) 107.8943 estimate D2E/DX2 ! ! A18 A(12,6,13) 107.541 estimate D2E/DX2 ! ! A19 A(2,7,6) 115.1736 estimate D2E/DX2 ! ! A20 A(2,7,14) 108.8831 estimate D2E/DX2 ! ! A21 A(2,7,15) 107.3513 estimate D2E/DX2 ! ! A22 A(6,7,14) 108.6608 estimate D2E/DX2 ! ! A23 A(6,7,15) 109.0434 estimate D2E/DX2 ! ! A24 A(14,7,15) 107.469 estimate D2E/DX2 ! ! A25 A(1,8,16) 121.9585 estimate D2E/DX2 ! ! A26 A(4,9,17) 108.2543 estimate D2E/DX2 ! ! A27 A(4,9,18) 107.3589 estimate D2E/DX2 ! ! A28 A(17,9,18) 107.3874 estimate D2E/DX2 ! ! A29 A(2,10,19) 121.904 estimate D2E/DX2 ! ! D1 D(3,1,4,6) -174.9861 estimate D2E/DX2 ! ! D2 D(3,1,4,9) 61.919 estimate D2E/DX2 ! ! D3 D(3,1,4,11) -54.5717 estimate D2E/DX2 ! ! D4 D(8,1,4,6) 5.2415 estimate D2E/DX2 ! ! D5 D(8,1,4,9) -117.8533 estimate D2E/DX2 ! ! D6 D(8,1,4,11) 125.6559 estimate D2E/DX2 ! ! D7 D(3,1,8,16) -0.7522 estimate D2E/DX2 ! ! D8 D(4,1,8,16) 179.0286 estimate D2E/DX2 ! ! D9 D(5,2,7,6) 178.7808 estimate D2E/DX2 ! ! D10 D(5,2,7,14) 56.4766 estimate D2E/DX2 ! ! D11 D(5,2,7,15) -59.5802 estimate D2E/DX2 ! ! D12 D(10,2,7,6) -1.9949 estimate D2E/DX2 ! ! D13 D(10,2,7,14) -124.2991 estimate D2E/DX2 ! ! D14 D(10,2,7,15) 119.6441 estimate D2E/DX2 ! ! D15 D(5,2,10,19) 0.8624 estimate D2E/DX2 ! ! D16 D(7,2,10,19) -178.382 estimate D2E/DX2 ! ! D17 D(1,4,6,7) -179.3691 estimate D2E/DX2 ! ! D18 D(1,4,6,12) 58.781 estimate D2E/DX2 ! ! D19 D(1,4,6,13) -57.1549 estimate D2E/DX2 ! ! D20 D(9,4,6,7) -56.5682 estimate D2E/DX2 ! ! D21 D(9,4,6,12) -178.418 estimate D2E/DX2 ! ! D22 D(9,4,6,13) 65.646 estimate D2E/DX2 ! ! D23 D(11,4,6,7) 60.1142 estimate D2E/DX2 ! ! D24 D(11,4,6,12) -61.7356 estimate D2E/DX2 ! ! D25 D(11,4,6,13) -177.6716 estimate D2E/DX2 ! ! D26 D(1,4,9,17) -54.7596 estimate D2E/DX2 ! ! D27 D(1,4,9,18) 60.8849 estimate D2E/DX2 ! ! D28 D(6,4,9,17) 179.2538 estimate D2E/DX2 ! ! D29 D(6,4,9,18) -65.1018 estimate D2E/DX2 ! ! D30 D(11,4,9,17) 62.212 estimate D2E/DX2 ! ! D31 D(11,4,9,18) 177.8565 estimate D2E/DX2 ! ! D32 D(4,6,7,2) 176.3038 estimate D2E/DX2 ! ! D33 D(4,6,7,14) -61.2727 estimate D2E/DX2 ! ! D34 D(4,6,7,15) 55.5842 estimate D2E/DX2 ! ! D35 D(12,6,7,2) -61.6122 estimate D2E/DX2 ! ! D36 D(12,6,7,14) 60.8113 estimate D2E/DX2 ! ! D37 D(12,6,7,15) 177.6682 estimate D2E/DX2 ! ! D38 D(13,6,7,2) 54.1176 estimate D2E/DX2 ! ! D39 D(13,6,7,14) 176.5411 estimate D2E/DX2 ! ! D40 D(13,6,7,15) -66.6021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.067951 0.000000 3 O 1.223267 6.195560 0.000000 4 C 1.455356 3.949282 2.329199 0.000000 5 O 6.189197 1.222774 7.271301 4.969387 0.000000 6 C 2.532029 2.536913 3.672808 1.554894 3.672758 7 C 3.947105 1.451168 4.977044 2.659389 2.318337 8 O 1.229346 5.187790 2.086791 2.359886 6.387287 9 N 2.383258 4.384977 2.864252 1.471746 5.237893 10 O 5.191704 1.228705 6.394297 4.350811 2.092779 11 H 2.075634 4.254279 2.601930 1.094272 5.152003 12 H 2.764053 2.786257 3.902911 2.160751 3.934066 13 H 2.749426 2.736826 3.932381 2.158329 3.908393 14 H 4.256812 2.080809 5.158914 2.913629 2.611605 15 H 4.230226 2.060867 5.151983 2.877779 2.606781 16 H 1.851941 6.023794 2.269567 3.169724 7.232206 17 H 2.535558 5.369568 2.543610 2.037789 6.195727 18 H 2.570144 4.498025 3.136858 2.027063 5.397389 19 H 6.028307 1.850683 7.239177 5.227012 2.278571 6 7 8 9 10 6 C 0.000000 7 C 1.553225 0.000000 8 O 2.794525 4.343343 0.000000 9 N 2.473067 3.062509 3.333649 0.000000 10 O 2.802355 2.355102 5.016422 4.954424 0.000000 11 H 2.159949 2.894829 3.076702 2.080145 4.809487 12 H 1.095192 2.153306 2.764892 3.404201 2.789777 13 H 1.094511 2.157583 2.680005 2.737795 2.671587 14 H 2.167063 1.093822 4.804404 3.434774 3.073489 15 H 2.171546 1.093189 4.761846 2.715011 3.031147 16 H 3.668965 5.219787 0.879596 4.048009 5.772123 17 H 3.358498 4.002720 3.634825 1.021924 5.950602 18 H 2.678208 3.378299 3.231659 1.022319 4.894716 19 H 3.677044 3.164327 5.773435 5.802682 0.879353 11 12 13 14 15 11 H 0.000000 12 H 2.473483 0.000000 13 H 3.049534 1.766337 0.000000 14 H 2.721594 2.468944 3.054353 0.000000 15 H 3.206465 3.054785 2.518599 1.763353 0.000000 16 H 3.814365 3.565720 3.488516 5.670072 5.629330 17 H 2.361835 4.170591 3.658967 4.222027 3.652818 18 H 2.916490 3.659023 2.513132 4.008415 2.960071 19 H 5.680454 3.599891 3.473629 3.815184 3.765033 16 17 18 19 16 H 0.000000 17 H 4.208485 0.000000 18 H 3.885437 1.647380 0.000000 19 H 6.489067 6.806485 5.695650 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369074 0.323499 -0.138544 2 6 0 -2.690794 0.054598 -0.040815 3 8 0 3.495733 -0.112614 -0.330445 4 6 0 1.205576 -0.536062 -0.298192 5 8 0 -3.761600 -0.525536 -0.150340 6 6 0 -0.159504 0.191367 -0.139771 7 6 0 -1.450865 -0.660059 -0.281085 8 8 0 2.284857 1.504109 0.193657 9 7 0 1.289881 -1.641827 0.669388 10 8 0 -2.723603 1.237940 0.288338 11 1 0 1.240341 -0.974502 -1.300186 12 1 0 -0.206627 0.988959 -0.888818 13 1 0 -0.174856 0.664352 0.847145 14 1 0 -1.478801 -1.089229 -1.286808 15 1 0 -1.410214 -1.490262 0.428967 16 1 0 2.996636 2.010043 0.298971 17 1 0 2.187444 -2.112891 0.539740 18 1 0 1.293766 -1.229089 1.604679 19 1 0 -3.480872 1.654153 0.451350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2993569 0.5620562 0.5002726 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 545.7862522796 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -551.537640614 A.U. after 15 cycles Convg = 0.2387D-08 -V/T = 2.0065 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20697 -19.19813 -19.11367 -19.09952 -14.32993 Alpha occ. eigenvalues -- -10.31263 -10.30577 -10.23455 -10.19850 -10.19726 Alpha occ. eigenvalues -- -1.17119 -1.16161 -1.00739 -0.99371 -0.90471 Alpha occ. eigenvalues -- -0.80300 -0.75852 -0.70738 -0.67357 -0.62443 Alpha occ. eigenvalues -- -0.53040 -0.51664 -0.49294 -0.48683 -0.48117 Alpha occ. eigenvalues -- -0.47817 -0.46413 -0.44244 -0.41089 -0.39674 Alpha occ. eigenvalues -- -0.38198 -0.36277 -0.35847 -0.35030 -0.31080 Alpha occ. eigenvalues -- -0.29388 -0.26651 -0.25413 -0.24421 Alpha virt. eigenvalues -- 0.00893 0.02725 0.06967 0.08769 0.09701 Alpha virt. eigenvalues -- 0.11171 0.13244 0.15024 0.16057 0.17310 Alpha virt. eigenvalues -- 0.19620 0.20453 0.22262 0.24689 0.25947 Alpha virt. eigenvalues -- 0.31541 0.33240 0.35295 0.42850 0.46141 Alpha virt. eigenvalues -- 0.51089 0.53069 0.54164 0.56327 0.57501 Alpha virt. eigenvalues -- 0.59348 0.60760 0.61038 0.64690 0.65881 Alpha virt. eigenvalues -- 0.67453 0.67869 0.71207 0.71737 0.76585 Alpha virt. eigenvalues -- 0.79485 0.80971 0.81896 0.83439 0.84445 Alpha virt. eigenvalues -- 0.85917 0.86478 0.87713 0.89936 0.90706 Alpha virt. eigenvalues -- 0.92252 0.93279 0.95076 0.95366 0.95869 Alpha virt. eigenvalues -- 0.97249 0.98606 1.01326 1.02898 1.05128 Alpha virt. eigenvalues -- 1.06023 1.10739 1.11392 1.12386 1.14454 Alpha virt. eigenvalues -- 1.26055 1.29668 1.36233 1.38254 1.41691 Alpha virt. eigenvalues -- 1.42578 1.47020 1.50438 1.53476 1.59783 Alpha virt. eigenvalues -- 1.60654 1.64015 1.65931 1.66831 1.70392 Alpha virt. eigenvalues -- 1.76023 1.78870 1.80714 1.81558 1.83473 Alpha virt. eigenvalues -- 1.84101 1.85634 1.86870 1.89894 1.93086 Alpha virt. eigenvalues -- 1.95013 1.96355 2.01460 2.03177 2.04786 Alpha virt. eigenvalues -- 2.05872 2.07920 2.11925 2.15281 2.18354 Alpha virt. eigenvalues -- 2.19478 2.20650 2.31224 2.32777 2.34100 Alpha virt. eigenvalues -- 2.34984 2.42586 2.51968 2.52664 2.55668 Alpha virt. eigenvalues -- 2.62390 2.64342 2.66776 2.67922 2.68437 Alpha virt. eigenvalues -- 2.77276 2.85071 2.85397 2.95545 2.96360 Alpha virt. eigenvalues -- 3.04193 3.07867 3.19807 3.21598 3.79103 Alpha virt. eigenvalues -- 3.90201 3.96047 4.13587 4.17607 4.23715 Alpha virt. eigenvalues -- 4.29995 4.35925 4.55319 4.69321 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.536778 2 C 0.538373 3 O -0.514917 4 C -0.071030 5 O -0.511253 6 C -0.275501 7 C -0.355480 8 O -0.478457 9 N -0.699364 10 O -0.478144 11 H 0.176577 12 H 0.149403 13 H 0.144165 14 H 0.183775 15 H 0.209784 16 H 0.414598 17 H 0.322115 18 H 0.295401 19 H 0.413176 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.536778 2 C 0.538373 3 O -0.514917 4 C 0.105547 5 O -0.511253 6 C 0.018067 7 C 0.038079 8 O -0.063859 9 N -0.081848 10 O -0.064968 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2082.0930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1859 Y= 3.5852 Z= 1.2421 Tot= 3.9753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138133013 RMS 0.030266706 Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00743 0.01357 0.01412 Eigenvalues --- 0.01969 0.02024 0.03029 0.03949 0.03958 Eigenvalues --- 0.04044 0.04419 0.04672 0.04729 0.05155 Eigenvalues --- 0.05458 0.06893 0.09049 0.09976 0.12719 Eigenvalues --- 0.13171 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17685 0.18658 0.22033 0.22061 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27239 0.27379 Eigenvalues --- 0.34219 0.34297 0.34324 0.34375 0.34447 Eigenvalues --- 0.35532 0.37552 0.38092 0.43970 0.44033 Eigenvalues --- 0.77098 0.77179 0.91360 0.91628 0.93950 Eigenvalues --- 0.941651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=7.041D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.179D-01. Angle between NR and scaled steps= 36.26 degrees. Angle between quadratic step and forces= 19.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03574026 RMS(Int)= 0.00092046 Iteration 2 RMS(Cart)= 0.00149018 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31164 0.02416 0.00000 0.01921 0.01921 2.33085 R2 2.75022 0.04315 0.00000 0.06223 0.06223 2.81245 R3 2.32313 0.13666 0.00000 0.11098 0.11098 2.43410 R4 2.31071 0.02157 0.00000 0.01713 0.01713 2.32783 R5 2.74231 0.03855 0.00000 0.05517 0.05517 2.79748 R6 2.32192 0.13813 0.00000 0.11193 0.11193 2.43384 R7 2.93832 -0.00925 0.00000 -0.01567 -0.01567 2.92265 R8 2.78120 0.00534 0.00000 0.00793 0.00793 2.78913 R9 2.06787 0.00126 0.00000 0.00190 0.00190 2.06978 R10 2.93517 -0.00626 0.00000 -0.01058 -0.01058 2.92459 R11 2.06961 0.00090 0.00000 0.00137 0.00137 2.07098 R12 2.06833 0.00194 0.00000 0.00294 0.00294 2.07126 R13 2.06702 0.00101 0.00000 0.00152 0.00152 2.06854 R14 2.06583 0.00097 0.00000 0.00147 0.00147 2.06729 R15 1.66220 0.11788 0.00000 0.10826 0.10826 1.77046 R16 1.93116 -0.00223 0.00000 -0.00294 -0.00294 1.92821 R17 1.93190 -0.00123 0.00000 -0.00163 -0.00163 1.93028 R18 1.66174 0.11756 0.00000 0.10789 0.10789 1.76963 A1 2.10429 -0.00734 0.00000 -0.01293 -0.01293 2.09136 A2 2.03518 0.04396 0.00000 0.07740 0.07740 2.11257 A3 2.14371 -0.03662 0.00000 -0.06449 -0.06450 2.07921 A4 2.09413 -0.00033 0.00000 -0.00058 -0.00058 2.09354 A5 2.04602 0.03940 0.00000 0.06938 0.06938 2.11540 A6 2.14297 -0.03906 0.00000 -0.06879 -0.06879 2.07418 A7 1.99806 -0.00145 0.00000 -0.00246 -0.00247 1.99559 A8 1.90269 0.00469 0.00000 0.00993 0.00994 1.91263 A9 1.88777 -0.00307 0.00000 -0.00768 -0.00766 1.88010 A10 1.91219 -0.00134 0.00000 -0.00184 -0.00185 1.91034 A11 1.88455 0.00265 0.00000 0.00553 0.00552 1.89007 A12 1.87459 -0.00161 0.00000 -0.00383 -0.00381 1.87078 A13 2.05352 -0.01919 0.00000 -0.03557 -0.03549 2.01803 A14 1.88472 0.00491 0.00000 0.00853 0.00861 1.89334 A15 1.88216 0.00566 0.00000 0.01018 0.01024 1.89240 A16 1.87676 0.00736 0.00000 0.01433 0.01432 1.89108 A17 1.88311 0.00665 0.00000 0.01274 0.01274 1.89585 A18 1.87694 -0.00478 0.00000 -0.00911 -0.00925 1.86770 A19 2.01016 0.00161 0.00000 0.00339 0.00339 2.01355 A20 1.90037 -0.00385 0.00000 -0.00876 -0.00877 1.89159 A21 1.87363 -0.00018 0.00000 -0.00027 -0.00029 1.87335 A22 1.89649 0.00359 0.00000 0.00837 0.00838 1.90487 A23 1.90317 0.00056 0.00000 0.00191 0.00190 1.90507 A24 1.87569 -0.00206 0.00000 -0.00544 -0.00547 1.87022 A25 2.12858 -0.03509 0.00000 -0.07343 -0.07343 2.05515 A26 1.88939 -0.00025 0.00000 -0.00062 -0.00062 1.88877 A27 1.87377 0.00647 0.00000 0.01344 0.01344 1.88721 A28 1.87426 -0.00322 0.00000 -0.00696 -0.00696 1.86730 A29 2.12763 -0.03572 0.00000 -0.07475 -0.07475 2.05288 D1 -3.05408 -0.00106 0.00000 -0.00258 -0.00255 -3.05663 D2 1.08069 -0.00189 0.00000 -0.00606 -0.00603 1.07466 D3 -0.95246 -0.00083 0.00000 -0.00265 -0.00260 -0.95506 D4 0.09148 0.00083 0.00000 0.00306 0.00302 0.09450 D5 -2.05693 0.00000 0.00000 -0.00042 -0.00046 -2.05739 D6 2.19311 0.00107 0.00000 0.00299 0.00296 2.19607 D7 -0.01313 0.00091 0.00000 0.00266 0.00277 -0.01036 D8 3.12464 -0.00101 0.00000 -0.00295 -0.00306 3.12158 D9 3.12031 0.00012 0.00000 -0.00011 -0.00012 3.12019 D10 0.98570 -0.00274 0.00000 -0.00669 -0.00667 0.97903 D11 -1.03987 0.00177 0.00000 0.00437 0.00436 -1.03552 D12 -0.03482 0.00051 0.00000 0.00098 0.00097 -0.03385 D13 -2.16943 -0.00235 0.00000 -0.00560 -0.00558 -2.17501 D14 2.08818 0.00216 0.00000 0.00545 0.00545 2.09363 D15 0.01505 -0.00025 0.00000 -0.00057 -0.00057 0.01448 D16 -3.11335 -0.00036 0.00000 -0.00115 -0.00115 -3.11450 D17 -3.13058 -0.00248 0.00000 -0.00628 -0.00627 -3.13685 D18 1.02592 -0.00272 0.00000 -0.00718 -0.00718 1.01875 D19 -0.99754 -0.00258 0.00000 -0.00619 -0.00620 -1.00374 D20 -0.98730 0.00161 0.00000 0.00357 0.00358 -0.98373 D21 -3.11398 0.00136 0.00000 0.00267 0.00267 -3.11131 D22 1.14574 0.00150 0.00000 0.00366 0.00365 1.14939 D23 1.04919 0.00045 0.00000 0.00111 0.00112 1.05031 D24 -1.07749 0.00021 0.00000 0.00021 0.00021 -1.07728 D25 -3.10095 0.00035 0.00000 0.00120 0.00119 -3.09976 D26 -0.95574 0.00131 0.00000 0.00417 0.00417 -0.95156 D27 1.06264 0.00076 0.00000 0.00266 0.00267 1.06531 D28 3.12857 0.00082 0.00000 0.00169 0.00168 3.13025 D29 -1.13624 0.00027 0.00000 0.00018 0.00018 -1.13606 D30 1.08580 -0.00071 0.00000 -0.00176 -0.00176 1.08404 D31 3.10418 -0.00127 0.00000 -0.00327 -0.00326 3.10092 D32 3.07708 0.00088 0.00000 0.00214 0.00215 3.07923 D33 -1.06941 -0.00026 0.00000 -0.00048 -0.00047 -1.06988 D34 0.97013 -0.00041 0.00000 -0.00125 -0.00124 0.96888 D35 -1.07534 -0.00004 0.00000 0.00024 0.00018 -1.07516 D36 1.06136 -0.00118 0.00000 -0.00238 -0.00244 1.05892 D37 3.10089 -0.00133 0.00000 -0.00316 -0.00321 3.09768 D38 0.94453 0.00151 0.00000 0.00338 0.00343 0.94796 D39 3.08122 0.00037 0.00000 0.00076 0.00081 3.08204 D40 -1.16243 0.00022 0.00000 -0.00001 0.00004 -1.16239 Item Value Threshold Converged? Maximum Force 0.138133 0.002500 NO RMS Force 0.030267 0.001667 NO Maximum Displacement 0.118201 0.010000 NO RMS Displacement 0.035350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.108674 0.000000 3 O 1.233434 6.232106 0.000000 4 C 1.488285 3.947627 2.358474 0.000000 5 O 6.229302 1.231837 7.301870 4.964126 0.000000 6 C 2.550338 2.559245 3.693037 1.546599 3.699728 7 C 3.946528 1.480363 4.968201 2.618666 2.351544 8 O 1.288071 5.181192 2.195221 2.395935 6.387818 9 N 2.422002 4.365520 2.898953 1.475942 5.208212 10 O 5.181757 1.287934 6.390478 4.318133 2.195468 11 H 2.099292 4.246884 2.621819 1.095280 5.137254 12 H 2.779854 2.816547 3.927011 2.160443 3.972290 13 H 2.772614 2.767249 3.961784 2.159856 3.946459 14 H 4.253494 2.100383 5.142890 2.874308 2.633914 15 H 4.222219 2.086453 5.129854 2.830775 2.637316 16 H 1.913297 6.081721 2.371321 3.244927 7.297117 17 H 2.567035 5.346885 2.573849 2.039910 6.158670 18 H 2.616594 4.494230 3.178786 2.039605 5.384496 19 H 6.082322 1.911555 7.299670 5.253419 2.370914 6 7 8 9 10 6 C 0.000000 7 C 1.547626 0.000000 8 O 2.769876 4.313251 0.000000 9 N 2.467980 3.010482 3.387524 0.000000 10 O 2.778202 2.385312 4.930584 4.921666 0.000000 11 H 2.157544 2.852602 3.118467 2.081695 4.782554 12 H 1.095915 2.159660 2.725411 3.405831 2.760206 13 H 1.096066 2.163326 2.643311 2.742378 2.639956 14 H 2.168937 1.094626 4.783343 3.384007 3.109713 15 H 2.168600 1.093965 4.735538 2.643825 3.071336 16 H 3.704390 5.249166 0.936885 4.137755 5.748529 17 H 3.350975 3.946524 3.708501 1.020366 5.916207 18 H 2.684677 3.343234 3.290210 1.021459 4.871929 19 H 3.712612 3.233593 5.749085 5.821864 0.936447 11 12 13 14 15 11 H 0.000000 12 H 2.478966 0.000000 13 H 3.054031 1.762167 0.000000 14 H 2.673356 2.483384 3.063459 0.000000 15 H 3.158757 3.060603 2.527123 1.761082 0.000000 16 H 3.890881 3.587128 3.514611 5.703756 5.657962 17 H 2.360938 4.171345 3.661301 4.162417 3.575924 18 H 2.924144 3.671924 2.530163 3.975141 2.903484 19 H 5.708048 3.631139 3.503889 3.885602 3.840360 16 17 18 19 16 H 0.000000 17 H 4.308433 0.000000 18 H 3.979799 1.641212 0.000000 19 H 6.524960 6.825006 5.725085 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394564 0.315998 -0.145666 2 6 0 -2.705855 0.043200 -0.046377 3 8 0 3.516084 -0.159702 -0.338703 4 6 0 1.189909 -0.545766 -0.291138 5 8 0 -3.772402 -0.562965 -0.158007 6 6 0 -0.153350 0.205158 -0.137065 7 6 0 -1.426031 -0.664323 -0.276458 8 8 0 2.245638 1.550065 0.192013 9 7 0 1.250639 -1.650106 0.686179 10 8 0 -2.677141 1.288027 0.282799 11 1 0 1.220017 -0.995110 -1.289547 12 1 0 -0.194883 1.000736 -0.889634 13 1 0 -0.167629 0.691672 0.845004 14 1 0 -1.451007 -1.106106 -1.277662 15 1 0 -1.376777 -1.490034 0.439457 16 1 0 3.017850 2.070674 0.294032 17 1 0 2.137765 -2.138456 0.561000 18 1 0 1.262871 -1.244601 1.623618 19 1 0 -3.495527 1.712968 0.445898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1593201 0.5642571 0.4990037 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8768540067 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.591751048 A.U. after 13 cycles Convg = 0.5879D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.052235850 RMS 0.011931613 Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.96D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00743 0.01357 0.01412 Eigenvalues --- 0.02017 0.02061 0.03182 0.03949 0.03958 Eigenvalues --- 0.04011 0.04395 0.04672 0.04695 0.05162 Eigenvalues --- 0.05422 0.06881 0.08737 0.10029 0.12506 Eigenvalues --- 0.13197 0.15380 0.16000 0.16000 0.16007 Eigenvalues --- 0.17707 0.18729 0.21872 0.22026 0.24492 Eigenvalues --- 0.24999 0.25000 0.27161 0.27362 0.27645 Eigenvalues --- 0.34220 0.34299 0.34324 0.34374 0.34447 Eigenvalues --- 0.35547 0.37377 0.38054 0.43970 0.44034 Eigenvalues --- 0.72271 0.77139 0.84162 0.91494 0.94059 Eigenvalues --- 1.014381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.63155 -0.63155 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.07424991 RMS(Int)= 0.00334495 Iteration 2 RMS(Cart)= 0.00485186 RMS(Int)= 0.00012265 Iteration 3 RMS(Cart)= 0.00001815 RMS(Int)= 0.00012183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.33085 -0.01273 0.00816 -0.02441 -0.01624 2.31461 R2 2.81245 0.02253 0.02644 0.02155 0.04799 2.86045 R3 2.43410 0.05011 0.04716 0.00469 0.05185 2.48595 R4 2.32783 -0.01317 0.00728 -0.02385 -0.01657 2.31126 R5 2.79748 0.01919 0.02344 0.01630 0.03974 2.83722 R6 2.43384 0.05224 0.04756 0.00664 0.05420 2.48804 R7 2.92265 -0.00522 -0.00666 -0.00776 -0.01442 2.90823 R8 2.78913 0.00083 0.00337 -0.00325 0.00012 2.78925 R9 2.06978 0.00061 0.00081 0.00052 0.00133 2.07110 R10 2.92459 -0.00453 -0.00450 -0.00921 -0.01370 2.91088 R11 2.07098 0.00001 0.00058 -0.00098 -0.00040 2.07058 R12 2.07126 0.00040 0.00125 -0.00093 0.00032 2.07158 R13 2.06854 0.00078 0.00065 0.00135 0.00199 2.07054 R14 2.06729 0.00038 0.00062 0.00011 0.00073 2.06803 R15 1.77046 0.03689 0.04600 -0.00459 0.04141 1.81186 R16 1.92821 -0.00078 -0.00125 0.00001 -0.00124 1.92697 R17 1.93028 -0.00057 -0.00069 -0.00034 -0.00103 1.92925 R18 1.76963 0.03655 0.04585 -0.00492 0.04092 1.81055 A1 2.09136 0.00585 -0.00550 0.03710 0.03121 2.12257 A2 2.11257 0.01206 0.03289 -0.01626 0.01625 2.12882 A3 2.07921 -0.01792 -0.02741 -0.02125 -0.04904 2.03017 A4 2.09354 0.00965 -0.00025 0.04293 0.04267 2.13621 A5 2.11540 0.01059 0.02948 -0.01541 0.01406 2.12946 A6 2.07418 -0.02024 -0.02923 -0.02743 -0.05667 2.01751 A7 1.99559 0.00014 -0.00105 0.01053 0.00926 2.00485 A8 1.91263 0.00177 0.00422 0.00639 0.01034 1.92297 A9 1.88010 -0.00277 -0.00326 -0.03134 -0.03454 1.84556 A10 1.91034 0.00012 -0.00079 0.01427 0.01325 1.92359 A11 1.89007 0.00170 0.00235 0.00793 0.01036 1.90043 A12 1.87078 -0.00110 -0.00162 -0.00992 -0.01159 1.85919 A13 2.01803 -0.01301 -0.01508 -0.03030 -0.04519 1.97284 A14 1.89334 0.00337 0.00366 0.00505 0.00889 1.90223 A15 1.89240 0.00390 0.00435 0.00844 0.01299 1.90539 A16 1.89108 0.00498 0.00608 0.01346 0.01946 1.91054 A17 1.89585 0.00458 0.00542 0.01339 0.01881 1.91466 A18 1.86770 -0.00336 -0.00393 -0.00908 -0.01331 1.85439 A19 2.01355 0.00256 0.00144 0.01268 0.01407 2.02762 A20 1.89159 -0.00371 -0.00373 -0.02093 -0.02479 1.86680 A21 1.87335 -0.00087 -0.00012 -0.00270 -0.00307 1.87028 A22 1.90487 0.00266 0.00356 0.01377 0.01744 1.92230 A23 1.90507 0.00052 0.00081 0.01007 0.01082 1.91589 A24 1.87022 -0.00153 -0.00232 -0.01547 -0.01802 1.85220 A25 2.05515 -0.02882 -0.03120 -0.10985 -0.14105 1.91409 A26 1.88877 0.00042 -0.00027 0.00268 0.00241 1.89118 A27 1.88721 0.00353 0.00571 0.00719 0.01289 1.90010 A28 1.86730 -0.00209 -0.00296 -0.00810 -0.01107 1.85623 A29 2.05288 -0.02955 -0.03176 -0.11327 -0.14503 1.90784 D1 -3.05663 -0.00064 -0.00108 -0.02609 -0.02718 -3.08381 D2 1.07466 -0.00227 -0.00256 -0.05740 -0.06001 1.01465 D3 -0.95506 -0.00037 -0.00111 -0.03164 -0.03279 -0.98784 D4 0.09450 0.00096 0.00128 0.02195 0.02329 0.11779 D5 -2.05739 -0.00068 -0.00020 -0.00937 -0.00955 -2.06694 D6 2.19607 0.00122 0.00126 0.01640 0.01768 2.21375 D7 -0.01036 0.00079 0.00118 0.02377 0.02483 0.01448 D8 3.12158 -0.00086 -0.00130 -0.02456 -0.02574 3.09583 D9 3.12019 -0.00001 -0.00005 -0.01145 -0.01157 3.10862 D10 0.97903 -0.00239 -0.00283 -0.02209 -0.02476 0.95427 D11 -1.03552 0.00171 0.00185 0.00792 0.00963 -1.02588 D12 -0.03385 0.00027 0.00041 -0.00395 -0.00358 -0.03743 D13 -2.17501 -0.00212 -0.00237 -0.01459 -0.01677 -2.19178 D14 2.09363 0.00198 0.00231 0.01541 0.01763 2.11126 D15 0.01448 -0.00017 -0.00024 -0.00104 -0.00134 0.01314 D16 -3.11450 -0.00043 -0.00049 -0.00907 -0.00951 -3.12402 D17 -3.13685 -0.00185 -0.00266 -0.12174 -0.12442 3.02191 D18 1.01875 -0.00196 -0.00305 -0.12227 -0.12539 0.89336 D19 -1.00374 -0.00188 -0.00263 -0.11873 -0.12143 -1.12517 D20 -0.98373 0.00067 0.00152 -0.09471 -0.09314 -1.07687 D21 -3.11131 0.00056 0.00113 -0.09524 -0.09411 3.07776 D22 1.14939 0.00065 0.00155 -0.09171 -0.09015 1.05924 D23 1.05031 0.00038 0.00048 -0.09431 -0.09377 0.95654 D24 -1.07728 0.00026 0.00009 -0.09484 -0.09474 -1.17201 D25 -3.09976 0.00035 0.00051 -0.09131 -0.09078 3.09265 D26 -0.95156 0.00182 0.00177 0.03297 0.03479 -0.91677 D27 1.06531 0.00142 0.00113 0.02861 0.02979 1.09510 D28 3.13025 0.00032 0.00072 0.00518 0.00581 3.13606 D29 -1.13606 -0.00007 0.00008 0.00081 0.00081 -1.13525 D30 1.08404 -0.00115 -0.00075 -0.00626 -0.00698 1.07706 D31 3.10092 -0.00154 -0.00139 -0.01063 -0.01198 3.08894 D32 3.07923 0.00077 0.00091 0.00873 0.00967 3.08890 D33 -1.06988 -0.00022 -0.00020 0.00096 0.00081 -1.06907 D34 0.96888 -0.00026 -0.00053 -0.00414 -0.00469 0.96419 D35 -1.07516 0.00004 0.00007 0.00482 0.00476 -1.07040 D36 1.05892 -0.00095 -0.00104 -0.00296 -0.00410 1.05482 D37 3.09768 -0.00098 -0.00137 -0.00805 -0.00960 3.08808 D38 0.94796 0.00118 0.00146 0.00843 0.01002 0.95798 D39 3.08204 0.00019 0.00035 0.00065 0.00116 3.08320 D40 -1.16239 0.00016 0.00002 -0.00444 -0.00434 -1.16672 Item Value Threshold Converged? Maximum Force 0.052236 0.002500 NO RMS Force 0.011932 0.001667 NO Maximum Displacement 0.228496 0.010000 NO RMS Displacement 0.074404 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.151634 0.000000 3 O 1.224840 6.264586 0.000000 4 C 1.513682 3.936985 2.394833 0.000000 5 O 6.265163 1.223067 7.328060 4.955009 0.000000 6 C 2.572741 2.582096 3.715105 1.538968 3.724914 7 C 3.934466 1.501394 4.951170 2.568349 2.391178 8 O 1.315508 5.213462 2.221977 2.405745 6.411880 9 N 2.451769 4.387097 2.929707 1.476007 5.251303 10 O 5.205961 1.316615 6.406086 4.286116 2.221814 11 H 2.095862 4.196413 2.647086 1.095981 5.076174 12 H 2.754489 2.853179 3.918086 2.160187 4.005319 13 H 2.856785 2.810215 4.025212 2.162905 3.987885 14 H 4.205115 2.101056 5.096865 2.830582 2.654291 15 H 4.234458 2.102684 5.127379 2.778033 2.681135 16 H 1.870548 6.160136 2.290892 3.230561 7.362878 17 H 2.580931 5.356258 2.597930 2.041177 6.185644 18 H 2.667515 4.568131 3.211365 2.048280 5.487081 19 H 6.152431 1.867020 7.357438 5.241313 2.285652 6 7 8 9 10 6 C 0.000000 7 C 1.540374 0.000000 8 O 2.756893 4.289419 0.000000 9 N 2.473207 3.016266 3.414204 0.000000 10 O 2.756962 2.386544 4.933123 4.902214 0.000000 11 H 2.159064 2.760945 3.118879 2.073630 4.740480 12 H 1.095706 2.167536 2.623513 3.412138 2.745086 13 H 1.096235 2.170954 2.717272 2.718359 2.631881 14 H 2.176121 1.095681 4.716770 3.418984 3.109268 15 H 2.170451 1.094352 4.758735 2.646269 3.083450 16 H 3.715018 5.245139 0.958798 4.126504 5.820558 17 H 3.352829 3.934745 3.735063 1.019709 5.893944 18 H 2.703232 3.397894 3.338833 1.020913 4.885667 19 H 3.714518 3.210482 5.819658 5.809828 0.958102 11 12 13 14 15 11 H 0.000000 12 H 2.525501 0.000000 13 H 3.061307 1.753418 0.000000 14 H 2.577852 2.507551 3.078044 0.000000 15 H 3.035701 3.071061 2.547357 1.750454 0.000000 16 H 3.856423 3.525611 3.628728 5.639454 5.692429 17 H 2.350338 4.174509 3.645699 4.171508 3.556281 18 H 2.924023 3.668532 2.519619 4.046005 2.987439 19 H 5.669713 3.650845 3.538970 3.845402 3.820062 16 17 18 19 16 H 0.000000 17 H 4.274573 0.000000 18 H 3.999569 1.633502 0.000000 19 H 6.680367 6.811083 5.759631 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414975 0.304410 -0.184156 2 6 0 -2.727755 0.025827 -0.065609 3 8 0 3.525955 -0.174501 -0.375466 4 6 0 1.163482 -0.544823 -0.245834 5 8 0 -3.791522 -0.548283 -0.251865 6 6 0 -0.153686 0.229192 -0.060379 7 6 0 -1.402562 -0.640983 -0.296716 8 8 0 2.248553 1.564746 0.154101 9 7 0 1.248379 -1.648347 0.730702 10 8 0 -2.671660 1.271482 0.357087 11 1 0 1.166453 -1.007053 -1.239569 12 1 0 -0.166600 1.081177 -0.749238 13 1 0 -0.183616 0.651755 0.950698 14 1 0 -1.409951 -1.018876 -1.325142 15 1 0 -1.367447 -1.522556 0.350742 16 1 0 3.100948 2.000994 0.203131 17 1 0 2.126628 -2.143993 0.579640 18 1 0 1.298930 -1.253948 1.670998 19 1 0 -3.561336 1.601635 0.489130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1348567 0.5597155 0.4971511 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 537.7247525710 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.608852115 A.U. after 13 cycles Convg = 0.7005D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029537418 RMS 0.005750697 Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00233 0.00743 0.01355 0.01411 Eigenvalues --- 0.02043 0.02062 0.03377 0.03891 0.03949 Eigenvalues --- 0.03957 0.04211 0.04615 0.04720 0.05118 Eigenvalues --- 0.05308 0.07026 0.08347 0.10223 0.12228 Eigenvalues --- 0.13299 0.15729 0.16000 0.16001 0.16068 Eigenvalues --- 0.18036 0.18965 0.21439 0.21993 0.24115 Eigenvalues --- 0.24995 0.25000 0.27185 0.27346 0.27973 Eigenvalues --- 0.34219 0.34298 0.34320 0.34368 0.34446 Eigenvalues --- 0.35480 0.36813 0.38009 0.43971 0.44035 Eigenvalues --- 0.64039 0.77139 0.83342 0.91494 0.94059 Eigenvalues --- 1.016991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.43169 -0.28067 -0.15103 Cosine: 0.985 > 0.840 Length: 0.940 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03702083 RMS(Int)= 0.00113298 Iteration 2 RMS(Cart)= 0.00145122 RMS(Int)= 0.00026164 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00026164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31461 -0.00931 -0.00411 -0.01418 -0.01829 2.29632 R2 2.86045 0.00968 0.03012 0.00720 0.03731 2.89776 R3 2.48595 0.02806 0.03914 0.01187 0.05101 2.53696 R4 2.31126 -0.00967 -0.00457 -0.01425 -0.01881 2.29245 R5 2.83722 0.00746 0.02549 0.00249 0.02798 2.86520 R6 2.48804 0.02954 0.04030 0.01338 0.05368 2.54172 R7 2.90823 -0.00284 -0.00859 -0.00568 -0.01428 2.89395 R8 2.78925 -0.00154 0.00125 -0.00876 -0.00751 2.78174 R9 2.07110 0.00118 0.00086 0.00402 0.00488 2.07598 R10 2.91088 -0.00315 -0.00751 -0.00939 -0.01691 2.89398 R11 2.07058 -0.00036 0.00004 -0.00186 -0.00182 2.06876 R12 2.07158 0.00016 0.00058 -0.00038 0.00020 2.07179 R13 2.07054 0.00086 0.00109 0.00264 0.00373 2.07426 R14 2.06803 0.00067 0.00054 0.00213 0.00267 2.07069 R15 1.81186 0.01640 0.03423 -0.00056 0.03367 1.84553 R16 1.92697 -0.00011 -0.00098 0.00075 -0.00023 1.92674 R17 1.92925 -0.00002 -0.00069 0.00060 -0.00009 1.92915 R18 1.81055 0.01643 0.03396 -0.00034 0.03362 1.84417 A1 2.12257 0.00220 0.01152 0.01266 0.02292 2.14549 A2 2.12882 0.00366 0.01870 -0.01263 0.00482 2.13363 A3 2.03017 -0.00581 -0.03091 0.00578 -0.02639 2.00379 A4 2.13621 0.00396 0.01833 0.01357 0.03190 2.16811 A5 2.12946 0.00264 0.01655 -0.01657 -0.00003 2.12942 A6 2.01751 -0.00660 -0.03485 0.00297 -0.03189 1.98562 A7 2.00485 -0.00014 0.00362 -0.00027 0.00321 2.00806 A8 1.92297 0.00053 0.00596 -0.00280 0.00301 1.92598 A9 1.84556 -0.00053 -0.01607 0.00531 -0.01073 1.83483 A10 1.92359 0.00004 0.00544 -0.00039 0.00491 1.92850 A11 1.90043 0.00047 0.00531 0.00025 0.00561 1.90604 A12 1.85919 -0.00043 -0.00558 -0.00197 -0.00757 1.85161 A13 1.97284 -0.00549 -0.02487 -0.01072 -0.03542 1.93742 A14 1.90223 0.00160 0.00514 0.00683 0.01224 1.91447 A15 1.90539 0.00158 0.00715 -0.00217 0.00502 1.91041 A16 1.91054 0.00213 0.01056 0.00756 0.01814 1.92868 A17 1.91466 0.00174 0.01004 -0.00229 0.00761 1.92227 A18 1.85439 -0.00132 -0.00714 0.00158 -0.00587 1.84851 A19 2.02762 0.00086 0.00659 0.00293 0.00945 2.03707 A20 1.86680 -0.00121 -0.01203 -0.00177 -0.01392 1.85289 A21 1.87028 -0.00029 -0.00137 0.00009 -0.00150 1.86878 A22 1.92230 0.00092 0.00879 0.00151 0.01040 1.93270 A23 1.91589 0.00024 0.00496 0.00216 0.00705 1.92294 A24 1.85220 -0.00071 -0.00861 -0.00588 -0.01467 1.83753 A25 1.91409 -0.00860 -0.07198 -0.00301 -0.07499 1.83910 A26 1.89118 0.00042 0.00095 0.00411 0.00504 1.89622 A27 1.90010 0.00090 0.00760 -0.00213 0.00545 1.90555 A28 1.85623 -0.00058 -0.00583 0.00251 -0.00334 1.85289 A29 1.90784 -0.00869 -0.07390 -0.00222 -0.07611 1.83173 D1 -3.08381 0.00042 -0.01212 0.03908 0.02713 -3.05668 D2 1.01465 0.00003 -0.02682 0.04213 0.01544 1.03009 D3 -0.98784 0.00056 -0.01455 0.04294 0.02854 -0.95930 D4 0.11779 -0.00065 0.01051 -0.06803 -0.05765 0.06013 D5 -2.06694 -0.00103 -0.00419 -0.06499 -0.06934 -2.13628 D6 2.21375 -0.00051 0.00808 -0.06418 -0.05624 2.15751 D7 0.01448 -0.00040 0.01114 -0.04987 -0.03826 -0.02378 D8 3.09583 0.00062 -0.01158 0.05862 0.04657 -3.14078 D9 3.10862 -0.00004 -0.00502 -0.00567 -0.01073 3.09789 D10 0.95427 -0.00088 -0.01170 -0.00827 -0.01981 0.93447 D11 -1.02588 0.00064 0.00482 -0.00075 0.00398 -1.02191 D12 -0.03743 -0.00008 -0.00140 -0.01404 -0.01550 -0.05293 D13 -2.19178 -0.00092 -0.00808 -0.01664 -0.02458 -2.21635 D14 2.11126 0.00059 0.00843 -0.00912 -0.00080 2.11046 D15 0.01314 -0.00026 -0.00066 -0.00996 -0.01059 0.00255 D16 -3.12402 -0.00022 -0.00428 -0.00172 -0.00603 -3.13005 D17 3.02191 -0.00018 -0.05466 0.05906 0.00436 3.02627 D18 0.89336 -0.00036 -0.05521 0.05171 -0.00352 0.88983 D19 -1.12517 -0.00053 -0.05336 0.04725 -0.00613 -1.13130 D20 -1.07687 0.00047 -0.03967 0.05475 0.01507 -1.06180 D21 3.07776 0.00028 -0.04022 0.04740 0.00719 3.08495 D22 1.05924 0.00011 -0.03837 0.04294 0.00458 1.06382 D23 0.95654 0.00025 -0.04031 0.05230 0.01199 0.96854 D24 -1.17201 0.00006 -0.04086 0.04495 0.00411 -1.16790 D25 3.09265 -0.00011 -0.03901 0.04048 0.00151 3.09415 D26 -0.91677 0.00026 0.01565 -0.01574 -0.00007 -0.91685 D27 1.09510 0.00027 0.01326 -0.01170 0.00160 1.09670 D28 3.13606 0.00001 0.00276 -0.01300 -0.01030 3.12576 D29 -1.13525 0.00002 0.00038 -0.00896 -0.00863 -1.14388 D30 1.07706 -0.00033 -0.00328 -0.01195 -0.01521 1.06186 D31 3.08894 -0.00032 -0.00566 -0.00791 -0.01354 3.07540 D32 3.08890 0.00008 0.00450 -0.02109 -0.01653 3.07236 D33 -1.06907 -0.00016 0.00028 -0.02008 -0.01971 -1.08878 D34 0.96419 -0.00034 -0.00221 -0.02506 -0.02727 0.93693 D35 -1.07040 -0.00006 0.00208 -0.01418 -0.01224 -1.08265 D36 1.05482 -0.00030 -0.00214 -0.01317 -0.01542 1.03940 D37 3.08808 -0.00048 -0.00463 -0.01815 -0.02298 3.06510 D38 0.95798 0.00056 0.00484 -0.00924 -0.00429 0.95369 D39 3.08320 0.00031 0.00063 -0.00823 -0.00747 3.07573 D40 -1.16672 0.00013 -0.00187 -0.01321 -0.01502 -1.18175 Item Value Threshold Converged? Maximum Force 0.029537 0.002500 NO RMS Force 0.005751 0.001667 NO Maximum Displacement 0.129093 0.010000 NO RMS Displacement 0.037282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.174329 0.000000 3 O 1.215160 6.277057 0.000000 4 C 1.533428 3.920464 2.419457 0.000000 5 O 6.281602 1.213111 7.335522 4.936931 0.000000 6 C 2.585626 2.594585 3.723489 1.531413 3.735446 7 C 3.920548 1.516201 4.931159 2.524260 2.416494 8 O 1.342503 5.231464 2.240508 2.425132 6.421157 9 N 2.467446 4.345375 2.969470 1.472035 5.209029 10 O 5.224102 1.345023 6.415170 4.267664 2.238383 11 H 2.106541 4.179733 2.660206 1.098564 5.058383 12 H 2.773082 2.885318 3.924009 2.161826 4.029427 13 H 2.873730 2.826846 4.040799 2.160042 4.000533 14 H 4.197277 2.104815 5.080022 2.798762 2.670380 15 H 4.204871 2.115447 5.093169 2.720915 2.712623 16 H 1.857749 6.203317 2.251563 3.238023 7.394583 17 H 2.597181 5.310802 2.649555 2.041110 6.135552 18 H 2.685116 4.543365 3.249237 2.048530 5.459816 19 H 6.196080 1.854374 7.389653 5.233722 2.241406 6 7 8 9 10 6 C 0.000000 7 C 1.531427 0.000000 8 O 2.751507 4.271368 0.000000 9 N 2.467931 2.960067 3.463707 0.000000 10 O 2.751028 2.398281 4.936635 4.862019 0.000000 11 H 2.158485 2.720688 3.117900 2.066415 4.731987 12 H 1.094742 2.172157 2.593239 3.411315 2.761679 13 H 1.096343 2.168711 2.733853 2.720950 2.614944 14 H 2.177252 1.097653 4.693709 3.373789 3.126654 15 H 2.168768 1.095763 4.748803 2.565869 3.098692 16 H 3.723862 5.237470 0.976614 4.165592 5.862790 17 H 3.348248 3.874069 3.795413 1.019586 5.856653 18 H 2.708236 3.359026 3.410359 1.020865 4.854436 19 H 3.722891 3.210222 5.861144 5.772348 0.975893 11 12 13 14 15 11 H 0.000000 12 H 2.532877 0.000000 13 H 3.063655 1.748866 0.000000 14 H 2.541804 2.518867 3.082298 0.000000 15 H 2.977590 3.077256 2.558080 1.743443 0.000000 16 H 3.832478 3.516750 3.672224 5.616486 5.686976 17 H 2.339675 4.176485 3.650828 4.116370 3.465582 18 H 2.921457 3.677435 2.533393 4.017552 2.929837 19 H 5.662325 3.687217 3.550669 3.840263 3.820412 16 17 18 19 16 H 0.000000 17 H 4.315323 0.000000 18 H 4.070378 1.631318 0.000000 19 H 6.767684 6.775517 5.738936 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435403 0.281838 -0.156474 2 6 0 -2.731424 0.015091 -0.076371 3 8 0 3.535722 -0.190860 -0.362554 4 6 0 1.145796 -0.544369 -0.231956 5 8 0 -3.790935 -0.540898 -0.276247 6 6 0 -0.148087 0.255444 -0.054769 7 6 0 -1.376073 -0.623969 -0.307652 8 8 0 2.255809 1.581743 0.126908 9 7 0 1.196562 -1.661219 0.725622 10 8 0 -2.664251 1.274885 0.389992 11 1 0 1.155165 -0.999777 -1.231635 12 1 0 -0.146014 1.115219 -0.732444 13 1 0 -0.184218 0.671726 0.958825 14 1 0 -1.384241 -0.991968 -1.341747 15 1 0 -1.332957 -1.522328 0.318277 16 1 0 3.151807 1.970063 0.139993 17 1 0 2.059648 -2.182218 0.573310 18 1 0 1.253747 -1.287598 1.673937 19 1 0 -3.593330 1.552243 0.500680 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1080209 0.5601868 0.4969447 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.5183989702 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.612723970 A.U. after 13 cycles Convg = 0.5069D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010000700 RMS 0.001600968 Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 2.25D-01 DXMaxT set to 6.76D-01 Eigenvalues --- 0.00230 0.00232 0.00743 0.01338 0.01409 Eigenvalues --- 0.02025 0.02239 0.03550 0.03807 0.03947 Eigenvalues --- 0.03957 0.04112 0.04561 0.04750 0.05084 Eigenvalues --- 0.05241 0.07056 0.08033 0.10343 0.11994 Eigenvalues --- 0.13363 0.15955 0.16000 0.16010 0.17250 Eigenvalues --- 0.18188 0.19051 0.21836 0.21962 0.23456 Eigenvalues --- 0.25000 0.25007 0.27264 0.27402 0.27981 Eigenvalues --- 0.34210 0.34299 0.34326 0.34359 0.34450 Eigenvalues --- 0.35511 0.36158 0.38014 0.43971 0.44035 Eigenvalues --- 0.57337 0.77139 0.83322 0.91505 0.94064 Eigenvalues --- 1.015921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.653 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01821 -0.01821 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02488504 RMS(Int)= 0.00086034 Iteration 2 RMS(Cart)= 0.00124704 RMS(Int)= 0.00049812 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00049812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049812 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29632 -0.00126 -0.00033 -0.00501 -0.00534 2.29098 R2 2.89776 0.00028 0.00068 0.00701 0.00769 2.90545 R3 2.53696 0.00866 0.00093 0.01861 0.01954 2.55650 R4 2.29245 -0.00074 -0.00034 -0.00451 -0.00485 2.28760 R5 2.86520 -0.00044 0.00051 0.00346 0.00397 2.86917 R6 2.54172 0.01000 0.00098 0.02058 0.02156 2.56329 R7 2.89395 0.00152 -0.00026 0.00345 0.00319 2.89714 R8 2.78174 0.00064 -0.00014 0.00051 0.00037 2.78212 R9 2.07598 -0.00017 0.00009 0.00025 0.00034 2.07632 R10 2.89398 0.00069 -0.00031 -0.00024 -0.00054 2.89343 R11 2.06876 -0.00023 -0.00003 -0.00102 -0.00105 2.06771 R12 2.07179 0.00009 0.00000 0.00024 0.00024 2.07203 R13 2.07426 0.00016 0.00007 0.00108 0.00115 2.07542 R14 2.07069 -0.00016 0.00005 -0.00008 -0.00004 2.07066 R15 1.84553 0.00078 0.00061 0.00664 0.00725 1.85279 R16 1.92674 -0.00004 -0.00000 -0.00012 -0.00013 1.92661 R17 1.92915 0.00002 -0.00000 0.00003 0.00003 1.92919 R18 1.84417 0.00076 0.00061 0.00659 0.00721 1.85138 A1 2.14549 -0.00027 0.00042 0.00481 0.00254 2.14803 A2 2.13363 0.00080 0.00009 0.00313 0.00053 2.13417 A3 2.00379 -0.00047 -0.00048 -0.00493 -0.00809 1.99570 A4 2.16811 -0.00008 0.00058 0.00628 0.00685 2.17496 A5 2.12942 0.00056 -0.00000 0.00064 0.00063 2.13005 A6 1.98562 -0.00049 -0.00058 -0.00685 -0.00744 1.97817 A7 2.00806 -0.00060 0.00006 -0.00251 -0.00249 2.00557 A8 1.92598 0.00051 0.00005 0.00494 0.00499 1.93098 A9 1.83483 -0.00046 -0.00020 -0.01273 -0.01292 1.82191 A10 1.92850 0.00030 0.00009 0.00596 0.00604 1.93454 A11 1.90604 0.00025 0.00010 0.00170 0.00176 1.90780 A12 1.85161 -0.00000 -0.00014 0.00202 0.00188 1.85350 A13 1.93742 0.00169 -0.00064 0.00282 0.00217 1.93959 A14 1.91447 -0.00066 0.00022 -0.00321 -0.00298 1.91149 A15 1.91041 -0.00043 0.00009 0.00164 0.00172 1.91213 A16 1.92868 -0.00058 0.00033 -0.00172 -0.00138 1.92730 A17 1.92227 -0.00039 0.00014 0.00236 0.00249 1.92475 A18 1.84851 0.00029 -0.00011 -0.00212 -0.00222 1.84629 A19 2.03707 -0.00033 0.00017 0.00030 0.00047 2.03754 A20 1.85289 0.00010 -0.00025 -0.00182 -0.00208 1.85081 A21 1.86878 0.00014 -0.00003 0.00010 0.00007 1.86885 A22 1.93270 0.00014 0.00019 0.00269 0.00288 1.93558 A23 1.92294 0.00007 0.00013 0.00128 0.00140 1.92435 A24 1.83753 -0.00010 -0.00027 -0.00308 -0.00335 1.83418 A25 1.83910 0.00268 -0.00137 0.00402 0.00265 1.84175 A26 1.89622 0.00025 0.00009 0.00352 0.00360 1.89982 A27 1.90555 0.00052 0.00010 0.00497 0.00506 1.91062 A28 1.85289 -0.00017 -0.00006 0.00043 0.00035 1.85324 A29 1.83173 0.00272 -0.00139 0.00398 0.00260 1.83433 D1 -3.05668 -0.00160 0.00049 -0.09454 -0.09402 3.13249 D2 1.03009 -0.00196 0.00028 -0.10483 -0.10451 0.92559 D3 -0.95930 -0.00195 0.00052 -0.10275 -0.10216 -1.06147 D4 0.06013 0.00127 -0.00105 0.04004 0.03892 0.09905 D5 -2.13628 0.00091 -0.00126 0.02974 0.02843 -2.10785 D6 2.15751 0.00092 -0.00102 0.03182 0.03077 2.18828 D7 -0.02378 0.00155 -0.00070 0.07105 0.07023 0.04645 D8 -3.14078 -0.00128 0.00085 -0.06253 -0.06156 3.08085 D9 3.09789 -0.00020 -0.00020 -0.01561 -0.01581 3.08208 D10 0.93447 -0.00024 -0.00036 -0.01789 -0.01825 0.91621 D11 -1.02191 -0.00023 0.00007 -0.01363 -0.01356 -1.03547 D12 -0.05293 -0.00001 -0.00028 -0.00688 -0.00716 -0.06008 D13 -2.21635 -0.00005 -0.00045 -0.00916 -0.00960 -2.22595 D14 2.11046 -0.00005 -0.00001 -0.00489 -0.00490 2.10556 D15 0.00255 0.00005 -0.00019 0.00187 0.00167 0.00422 D16 -3.13005 -0.00013 -0.00011 -0.00668 -0.00678 -3.13682 D17 3.02627 -0.00063 0.00008 -0.05107 -0.05099 2.97528 D18 0.88983 -0.00058 -0.00006 -0.04859 -0.04866 0.84118 D19 -1.13130 -0.00031 -0.00011 -0.04516 -0.04527 -1.17657 D20 -1.06180 -0.00016 0.00027 -0.04130 -0.04103 -1.10283 D21 3.08495 -0.00011 0.00013 -0.03882 -0.03870 3.04625 D22 1.06382 0.00016 0.00008 -0.03540 -0.03532 1.02850 D23 0.96854 0.00016 0.00022 -0.03442 -0.03420 0.93434 D24 -1.16790 0.00021 0.00007 -0.03195 -0.03187 -1.19976 D25 3.09415 0.00048 0.00003 -0.02852 -0.02848 3.06567 D26 -0.91685 -0.00008 -0.00000 -0.00107 -0.00106 -0.91791 D27 1.09670 0.00013 0.00003 0.00404 0.00409 1.10079 D28 3.12576 0.00009 -0.00019 -0.00616 -0.00637 3.11939 D29 -1.14388 0.00030 -0.00016 -0.00105 -0.00122 -1.14510 D30 1.06186 -0.00038 -0.00028 -0.01251 -0.01279 1.04906 D31 3.07540 -0.00016 -0.00025 -0.00740 -0.00764 3.06776 D32 3.07236 0.00014 -0.00030 0.00726 0.00696 3.07933 D33 -1.08878 0.00015 -0.00036 0.00724 0.00689 -1.08189 D34 0.93693 0.00015 -0.00050 0.00584 0.00535 0.94228 D35 -1.08265 0.00006 -0.00022 0.00393 0.00370 -1.07894 D36 1.03940 0.00006 -0.00028 0.00391 0.00363 1.04303 D37 3.06510 0.00006 -0.00042 0.00251 0.00209 3.06719 D38 0.95369 -0.00017 -0.00008 0.00173 0.00165 0.95534 D39 3.07573 -0.00016 -0.00014 0.00172 0.00158 3.07731 D40 -1.18175 -0.00016 -0.00027 0.00031 0.00004 -1.18171 Item Value Threshold Converged? Maximum Force 0.010001 0.002500 NO RMS Force 0.001601 0.001667 YES Maximum Displacement 0.087685 0.010000 NO RMS Displacement 0.024995 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.177522 0.000000 3 O 1.212332 6.283265 0.000000 4 C 1.537497 3.925588 2.422397 0.000000 5 O 6.283572 1.210544 7.343870 4.943783 0.000000 6 C 2.588434 2.596499 3.726068 1.533102 3.736668 7 C 3.921715 1.518302 4.937354 2.527296 2.420509 8 O 1.352840 5.224784 2.247594 2.430833 6.411386 9 N 2.475262 4.379137 2.938393 1.472233 5.256924 10 O 5.221858 1.356432 6.411034 4.268085 2.246707 11 H 2.100156 4.174305 2.687309 1.098742 5.049930 12 H 2.752199 2.883928 3.925966 2.160717 4.022940 13 H 2.897632 2.831426 4.038129 2.162884 4.006217 14 H 4.184049 2.105494 5.090553 2.801449 2.669041 15 H 4.223324 2.117313 5.102685 2.727710 2.722969 16 H 1.871226 6.200386 2.264581 3.248786 7.388893 17 H 2.608960 5.338976 2.620790 2.043738 6.176966 18 H 2.699151 4.593473 3.198094 2.052219 5.527725 19 H 6.196399 1.868706 7.388585 5.238883 2.255327 6 7 8 9 10 6 C 0.000000 7 C 1.531139 0.000000 8 O 2.748539 4.266541 0.000000 9 N 2.474652 2.994359 3.462412 0.000000 10 O 2.748538 2.403558 4.919363 4.877462 0.000000 11 H 2.161394 2.710925 3.127175 2.068130 4.732145 12 H 1.094187 2.170487 2.563030 3.413246 2.755914 13 H 1.096472 2.170359 2.750011 2.714529 2.609535 14 H 2.179537 1.098262 4.678773 3.414606 3.135768 15 H 2.169519 1.095745 4.760987 2.611546 3.103283 16 H 3.725478 5.238365 0.980452 4.158249 5.845857 17 H 3.355112 3.900577 3.802413 1.019518 5.870364 18 H 2.720339 3.407179 3.406369 1.020882 4.878818 19 H 3.724380 3.220787 5.843678 5.797354 0.979706 11 12 13 14 15 11 H 0.000000 12 H 2.545606 0.000000 13 H 3.066361 1.747059 0.000000 14 H 2.531945 2.521231 3.085511 0.000000 15 H 2.962114 3.076605 2.561078 1.741680 0.000000 16 H 3.855927 3.498943 3.682932 5.611921 5.702161 17 H 2.339607 4.178484 3.650329 4.147511 3.501911 18 H 2.924974 3.676230 2.533710 4.066434 2.999145 19 H 5.665670 3.681866 3.550573 3.852911 3.833099 16 17 18 19 16 H 0.000000 17 H 4.317746 0.000000 18 H 4.049741 1.631494 0.000000 19 H 6.749171 6.798425 5.774344 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430558 0.291689 -0.206652 2 6 0 -2.737443 0.006386 -0.075878 3 8 0 3.537538 -0.185663 -0.335022 4 6 0 1.145177 -0.551564 -0.231451 5 8 0 -3.798081 -0.531992 -0.300852 6 6 0 -0.151977 0.242647 -0.039034 7 6 0 -1.379622 -0.631098 -0.310778 8 8 0 2.236934 1.594582 0.101824 9 7 0 1.231059 -1.657028 0.737076 10 8 0 -2.660962 1.265753 0.422172 11 1 0 1.142506 -1.015998 -1.227206 12 1 0 -0.149035 1.113659 -0.701285 13 1 0 -0.189042 0.643527 0.980854 14 1 0 -1.386250 -0.985037 -1.350424 15 1 0 -1.340965 -1.540134 0.299809 16 1 0 3.132590 1.991911 0.136694 17 1 0 2.092161 -2.176267 0.568815 18 1 0 1.307948 -1.276871 1.681410 19 1 0 -3.590930 1.554621 0.529588 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0906284 0.5591192 0.4963889 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.7385175046 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.612891966 A.U. after 12 cycles Convg = 0.5808D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003012761 RMS 0.000899431 Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.45D-01 RLast= 2.44D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00234 0.00742 0.01241 0.01405 Eigenvalues --- 0.02021 0.03496 0.03793 0.03815 0.03949 Eigenvalues --- 0.03957 0.04422 0.04553 0.04753 0.05225 Eigenvalues --- 0.05373 0.07193 0.08057 0.10362 0.12012 Eigenvalues --- 0.13364 0.15980 0.16001 0.16020 0.17627 Eigenvalues --- 0.18316 0.19092 0.21691 0.21962 0.22493 Eigenvalues --- 0.24970 0.25009 0.27244 0.27413 0.27927 Eigenvalues --- 0.33766 0.34254 0.34301 0.34354 0.34442 Eigenvalues --- 0.34528 0.36357 0.38245 0.43970 0.44030 Eigenvalues --- 0.49481 0.77139 0.82607 0.91499 0.94068 Eigenvalues --- 1.015451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.411 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01268054 RMS(Int)= 0.00025853 Iteration 2 RMS(Cart)= 0.00030738 RMS(Int)= 0.00016540 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016540 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29098 0.00139 0.00000 0.00077 0.00077 2.29174 R2 2.90545 -0.00039 0.00000 -0.00031 -0.00031 2.90514 R3 2.55650 0.00135 0.00000 0.00218 0.00218 2.55867 R4 2.28760 0.00106 0.00000 0.00065 0.00065 2.28825 R5 2.86917 -0.00166 0.00000 -0.00252 -0.00252 2.86666 R6 2.56329 0.00170 0.00000 0.00261 0.00261 2.56590 R7 2.89714 0.00004 0.00000 0.00103 0.00103 2.89817 R8 2.78212 -0.00212 0.00000 -0.00300 -0.00300 2.77912 R9 2.07632 0.00022 0.00000 0.00018 0.00018 2.07650 R10 2.89343 0.00038 0.00000 0.00137 0.00137 2.89480 R11 2.06771 0.00006 0.00000 0.00004 0.00004 2.06775 R12 2.07203 -0.00017 0.00000 -0.00026 -0.00026 2.07178 R13 2.07542 -0.00022 0.00000 -0.00037 -0.00037 2.07504 R14 2.07066 0.00014 0.00000 0.00011 0.00011 2.07076 R15 1.85279 -0.00294 0.00000 -0.00206 -0.00206 1.85073 R16 1.92661 -0.00022 0.00000 -0.00033 -0.00033 1.92628 R17 1.92919 -0.00017 0.00000 -0.00025 -0.00025 1.92894 R18 1.85138 -0.00301 0.00000 -0.00213 -0.00213 1.84925 A1 2.14803 -0.00013 0.00000 0.00179 0.00090 2.14894 A2 2.13417 -0.00012 0.00000 0.00296 0.00207 2.13624 A3 1.99570 0.00061 0.00000 0.00276 0.00187 1.99756 A4 2.17496 -0.00060 0.00000 -0.00128 -0.00129 2.17367 A5 2.13005 0.00036 0.00000 0.00167 0.00167 2.13172 A6 1.97817 0.00025 0.00000 -0.00039 -0.00039 1.97778 A7 2.00557 0.00015 0.00000 -0.00073 -0.00073 2.00484 A8 1.93098 -0.00064 0.00000 -0.00244 -0.00244 1.92854 A9 1.82191 0.00079 0.00000 0.00547 0.00548 1.82738 A10 1.93454 0.00012 0.00000 -0.00102 -0.00102 1.93352 A11 1.90780 -0.00050 0.00000 -0.00161 -0.00161 1.90619 A12 1.85350 0.00011 0.00000 0.00082 0.00082 1.85432 A13 1.93959 0.00085 0.00000 0.00335 0.00335 1.94294 A14 1.91149 -0.00022 0.00000 -0.00068 -0.00068 1.91081 A15 1.91213 -0.00035 0.00000 -0.00160 -0.00159 1.91054 A16 1.92730 -0.00022 0.00000 -0.00048 -0.00048 1.92682 A17 1.92475 -0.00036 0.00000 -0.00152 -0.00151 1.92324 A18 1.84629 0.00027 0.00000 0.00075 0.00075 1.84704 A19 2.03754 -0.00014 0.00000 -0.00081 -0.00081 2.03673 A20 1.85081 0.00018 0.00000 0.00066 0.00066 1.85147 A21 1.86885 0.00007 0.00000 -0.00001 -0.00001 1.86884 A22 1.93558 -0.00014 0.00000 -0.00033 -0.00033 1.93525 A23 1.92435 -0.00009 0.00000 -0.00067 -0.00067 1.92367 A24 1.83418 0.00017 0.00000 0.00147 0.00147 1.83565 A25 1.84175 0.00154 0.00000 0.00664 0.00664 1.84840 A26 1.89982 -0.00020 0.00000 -0.00071 -0.00071 1.89910 A27 1.91062 -0.00046 0.00000 -0.00110 -0.00110 1.90952 A28 1.85324 0.00020 0.00000 0.00002 0.00002 1.85326 A29 1.83433 0.00150 0.00000 0.00645 0.00645 1.84077 D1 3.13249 0.00161 0.00000 0.02711 0.02711 -3.12358 D2 0.92559 0.00188 0.00000 0.03118 0.03117 0.95676 D3 -1.06147 0.00162 0.00000 0.02844 0.02844 -1.03303 D4 0.09905 -0.00204 0.00000 -0.04966 -0.04966 0.04939 D5 -2.10785 -0.00177 0.00000 -0.04560 -0.04560 -2.15345 D6 2.18828 -0.00203 0.00000 -0.04834 -0.04833 2.13995 D7 0.04645 -0.00180 0.00000 -0.03749 -0.03751 0.00893 D8 3.08085 0.00182 0.00000 0.03853 0.03856 3.11940 D9 3.08208 0.00000 0.00000 -0.00354 -0.00354 3.07854 D10 0.91621 0.00014 0.00000 -0.00307 -0.00307 0.91314 D11 -1.03547 -0.00017 0.00000 -0.00502 -0.00502 -1.04049 D12 -0.06008 -0.00023 0.00000 -0.00820 -0.00820 -0.06828 D13 -2.22595 -0.00009 0.00000 -0.00772 -0.00772 -2.23368 D14 2.10556 -0.00040 0.00000 -0.00968 -0.00968 2.09588 D15 0.00422 -0.00010 0.00000 -0.00212 -0.00212 0.00210 D16 -3.13682 0.00013 0.00000 0.00241 0.00241 -3.13441 D17 2.97528 0.00065 0.00000 0.01463 0.01463 2.98991 D18 0.84118 0.00052 0.00000 0.01347 0.01347 0.85465 D19 -1.17657 0.00052 0.00000 0.01386 0.01385 -1.16272 D20 -1.10283 -0.00001 0.00000 0.00983 0.00983 -1.09300 D21 3.04625 -0.00014 0.00000 0.00867 0.00867 3.05492 D22 1.02850 -0.00014 0.00000 0.00905 0.00905 1.03755 D23 0.93434 -0.00011 0.00000 0.00927 0.00927 0.94361 D24 -1.19976 -0.00024 0.00000 0.00811 0.00811 -1.19165 D25 3.06567 -0.00024 0.00000 0.00849 0.00849 3.07416 D26 -0.91791 -0.00025 0.00000 -0.00344 -0.00343 -0.92134 D27 1.10079 -0.00037 0.00000 -0.00440 -0.00440 1.09638 D28 3.11939 -0.00004 0.00000 0.00025 0.00025 3.11964 D29 -1.14510 -0.00016 0.00000 -0.00072 -0.00072 -1.14582 D30 1.04906 0.00043 0.00000 0.00224 0.00224 1.05131 D31 3.06776 0.00031 0.00000 0.00127 0.00128 3.06903 D32 3.07933 -0.00013 0.00000 -0.00136 -0.00136 3.07797 D33 -1.08189 -0.00011 0.00000 -0.00136 -0.00136 -1.08325 D34 0.94228 -0.00004 0.00000 -0.00017 -0.00017 0.94211 D35 -1.07894 0.00001 0.00000 -0.00028 -0.00028 -1.07922 D36 1.04303 0.00003 0.00000 -0.00028 -0.00028 1.04275 D37 3.06719 0.00010 0.00000 0.00092 0.00091 3.06810 D38 0.95534 -0.00001 0.00000 -0.00056 -0.00056 0.95479 D39 3.07731 0.00001 0.00000 -0.00056 -0.00056 3.07675 D40 -1.18171 0.00008 0.00000 0.00063 0.00063 -1.18108 Item Value Threshold Converged? Maximum Force 0.003013 0.002500 NO RMS Force 0.000899 0.001667 YES Maximum Displacement 0.062481 0.010000 NO RMS Displacement 0.012616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.177172 0.000000 3 O 1.212737 6.283911 0.000000 4 C 1.537332 3.926963 2.423172 0.000000 5 O 6.284556 1.210890 7.345590 4.945835 0.000000 6 C 2.588148 2.595335 3.726619 1.533645 3.735609 7 C 3.925411 1.516971 4.941506 2.531239 2.418788 8 O 1.353991 5.220007 2.250245 2.433086 6.406442 9 N 2.471745 4.375331 2.947578 1.470647 5.253380 10 O 5.217058 1.357814 6.407878 4.267016 2.249265 11 H 2.104340 4.178990 2.683348 1.098838 5.055923 12 H 2.756424 2.882567 3.924087 2.160712 4.020854 13 H 2.889497 2.828705 4.038192 2.162092 4.004389 14 H 4.193722 2.104700 5.095709 2.806292 2.666499 15 H 4.224186 2.116189 5.108798 2.731796 2.722601 16 H 1.875965 6.193445 2.273657 3.253149 7.381688 17 H 2.605501 5.336470 2.630615 2.041715 6.175105 18 H 2.692139 4.585120 3.210529 2.049965 5.519288 19 H 6.189748 1.873510 7.383737 5.237652 2.264455 6 7 8 9 10 6 C 0.000000 7 C 1.531863 0.000000 8 O 2.748116 4.266406 0.000000 9 N 2.472940 2.991226 3.480197 0.000000 10 O 2.746798 2.403237 4.912099 4.871653 0.000000 11 H 2.160754 2.718258 3.115982 2.067456 4.734348 12 H 1.094208 2.170796 2.552094 3.411591 2.757280 13 H 1.096336 2.169796 2.757093 2.715578 2.602674 14 H 2.179785 1.098065 4.674510 3.410016 3.138518 15 H 2.169710 1.095801 4.766284 2.608400 3.099675 16 H 3.724430 5.237720 0.979362 4.183720 5.835126 17 H 3.353405 3.899259 3.818865 1.019342 5.865091 18 H 2.717683 3.400059 3.434851 1.020750 4.868011 19 H 3.721938 3.222265 5.832370 5.792065 0.978578 11 12 13 14 15 11 H 0.000000 12 H 2.541081 0.000000 13 H 3.065277 1.747461 0.000000 14 H 2.540914 2.521003 3.084795 0.000000 15 H 2.972640 3.076647 2.559633 1.742549 0.000000 16 H 3.844899 3.484438 3.690406 5.605968 5.709594 17 H 2.339135 4.176610 3.650063 4.145596 3.501186 18 H 2.923772 3.675722 2.533516 4.059032 2.988948 19 H 5.668894 3.680938 3.542263 3.858128 3.832318 16 17 18 19 16 H 0.000000 17 H 4.344078 0.000000 18 H 4.088830 1.631261 0.000000 19 H 6.733353 6.793728 5.762941 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432611 0.288764 -0.179388 2 6 0 -2.735982 0.008701 -0.077783 3 8 0 3.539942 -0.182068 -0.330604 4 6 0 1.147562 -0.553581 -0.229323 5 8 0 -3.797558 -0.526033 -0.308802 6 6 0 -0.151218 0.239363 -0.038334 7 6 0 -1.381069 -0.631350 -0.313888 8 8 0 2.232454 1.601231 0.086435 9 7 0 1.224446 -1.667450 0.727853 10 8 0 -2.655671 1.263681 0.434306 11 1 0 1.150362 -1.007474 -1.230032 12 1 0 -0.146277 1.112193 -0.698209 13 1 0 -0.189906 0.636677 0.982744 14 1 0 -1.387369 -0.981696 -1.354544 15 1 0 -1.344716 -1.541668 0.295029 16 1 0 3.122484 2.009252 0.109127 17 1 0 2.086518 -2.185212 0.561085 18 1 0 1.294692 -1.295727 1.675914 19 1 0 -3.581672 1.559935 0.545534 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0792783 0.5597170 0.4964176 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.6380006375 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.613250264 A.U. after 12 cycles Convg = 0.3865D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002181139 RMS 0.000390729 Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.18D-01 DXMaxT set to 3.53D-01 Eigenvalues --- 0.00230 0.00235 0.00743 0.00970 0.01404 Eigenvalues --- 0.02023 0.03516 0.03801 0.03879 0.03952 Eigenvalues --- 0.03958 0.04508 0.04733 0.04788 0.05232 Eigenvalues --- 0.05353 0.07119 0.08090 0.10371 0.12034 Eigenvalues --- 0.13367 0.15987 0.16001 0.16019 0.17150 Eigenvalues --- 0.18296 0.19234 0.21876 0.21955 0.23663 Eigenvalues --- 0.24998 0.25061 0.27241 0.27401 0.27940 Eigenvalues --- 0.34194 0.34299 0.34327 0.34373 0.34436 Eigenvalues --- 0.35303 0.36732 0.38014 0.43960 0.44030 Eigenvalues --- 0.52866 0.77136 0.77324 0.91483 0.94071 Eigenvalues --- 1.019251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.92650 0.07737 0.07651 -0.16918 0.09827 DIIS coeff's: -0.00946 Cosine: 0.863 > 0.500 Length: 1.082 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01624636 RMS(Int)= 0.00014646 Iteration 2 RMS(Cart)= 0.00020110 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29174 0.00015 0.00008 0.00005 0.00012 2.29187 R2 2.90514 -0.00079 -0.00062 -0.00078 -0.00140 2.90374 R3 2.55867 -0.00016 0.00046 0.00179 0.00225 2.56093 R4 2.28825 0.00021 0.00005 0.00017 0.00022 2.28847 R5 2.86666 -0.00097 -0.00056 -0.00233 -0.00289 2.86377 R6 2.56590 0.00040 0.00045 0.00273 0.00319 2.56908 R7 2.89817 -0.00012 -0.00008 0.00051 0.00043 2.89860 R8 2.77912 -0.00041 -0.00032 -0.00149 -0.00180 2.77732 R9 2.07650 0.00000 0.00028 -0.00028 0.00000 2.07651 R10 2.89480 0.00001 -0.00034 0.00101 0.00066 2.89546 R11 2.06775 -0.00003 -0.00011 -0.00005 -0.00016 2.06760 R12 2.07178 -0.00004 0.00004 -0.00019 -0.00016 2.07162 R13 2.07504 -0.00013 0.00017 -0.00058 -0.00041 2.07463 R14 2.07076 0.00011 0.00016 0.00013 0.00028 2.07105 R15 1.85073 -0.00216 0.00023 -0.00302 -0.00279 1.84794 R16 1.92628 -0.00002 0.00009 -0.00028 -0.00019 1.92609 R17 1.92894 -0.00009 0.00009 -0.00038 -0.00029 1.92865 R18 1.84925 -0.00218 0.00027 -0.00312 -0.00284 1.84640 A1 2.14894 -0.00029 -0.00111 -0.00016 -0.00119 2.14775 A2 2.13624 -0.00005 -0.00047 0.00143 0.00104 2.13728 A3 1.99756 0.00034 0.00146 -0.00119 0.00034 1.99791 A4 2.17367 -0.00023 -0.00111 0.00017 -0.00093 2.17274 A5 2.13172 -0.00014 -0.00071 0.00158 0.00086 2.13258 A6 1.97778 0.00037 0.00182 -0.00176 0.00006 1.97784 A7 2.00484 0.00007 -0.00054 0.00060 0.00009 2.00493 A8 1.92854 0.00023 -0.00038 0.00202 0.00168 1.93022 A9 1.82738 0.00000 0.00168 -0.00081 0.00086 1.82824 A10 1.93352 -0.00029 -0.00070 -0.00050 -0.00117 1.93235 A11 1.90619 -0.00003 -0.00029 -0.00130 -0.00160 1.90459 A12 1.85432 0.00004 0.00033 -0.00015 0.00019 1.85451 A13 1.94294 0.00009 0.00059 0.00100 0.00157 1.94451 A14 1.91081 -0.00000 0.00031 -0.00025 0.00004 1.91085 A15 1.91054 -0.00004 -0.00053 -0.00076 -0.00131 1.90922 A16 1.92682 -0.00001 -0.00010 0.00029 0.00019 1.92701 A17 1.92324 -0.00013 -0.00082 -0.00116 -0.00197 1.92127 A18 1.84704 0.00010 0.00056 0.00086 0.00145 1.84849 A19 2.03673 -0.00001 -0.00040 -0.00012 -0.00051 2.03622 A20 1.85147 0.00012 0.00094 0.00015 0.00111 1.85258 A21 1.86884 0.00001 0.00015 -0.00029 -0.00011 1.86873 A22 1.93525 -0.00013 -0.00060 0.00001 -0.00061 1.93464 A23 1.92367 -0.00007 -0.00032 -0.00070 -0.00101 1.92266 A24 1.83565 0.00010 0.00025 0.00113 0.00141 1.83706 A25 1.84840 0.00034 0.00533 -0.00119 0.00413 1.85253 A26 1.89910 0.00000 0.00025 -0.00020 0.00005 1.89915 A27 1.90952 -0.00012 -0.00048 0.00017 -0.00031 1.90921 A28 1.85326 0.00005 0.00065 -0.00049 0.00016 1.85343 A29 1.84077 0.00037 0.00559 -0.00137 0.00423 1.84500 D1 -3.12358 -0.00033 0.00221 -0.02675 -0.02453 3.13507 D2 0.95676 -0.00018 0.00382 -0.02827 -0.02444 0.93232 D3 -1.03303 -0.00033 0.00270 -0.02858 -0.02587 -1.05890 D4 0.04939 -0.00038 -0.00287 -0.02948 -0.03236 0.01703 D5 -2.15345 -0.00023 -0.00127 -0.03099 -0.03227 -2.18572 D6 2.13995 -0.00037 -0.00239 -0.03130 -0.03371 2.10624 D7 0.00893 0.00003 -0.00223 0.00008 -0.00210 0.00683 D8 3.11940 0.00007 0.00293 0.00275 0.00564 3.12504 D9 3.07854 -0.00011 0.00036 -0.01125 -0.01088 3.06766 D10 0.91314 -0.00003 0.00070 -0.01130 -0.01062 0.90252 D11 -1.04049 -0.00020 -0.00018 -0.01251 -0.01267 -1.05316 D12 -0.06828 -0.00015 -0.00034 -0.01282 -0.01315 -0.08143 D13 -2.23368 -0.00007 -0.00001 -0.01286 -0.01290 -2.24657 D14 2.09588 -0.00024 -0.00089 -0.01407 -0.01495 2.08093 D15 0.00210 -0.00000 -0.00058 -0.00018 -0.00075 0.00135 D16 -3.13441 0.00004 0.00015 0.00134 0.00148 -3.13293 D17 2.98991 0.00009 0.01007 0.01558 0.02565 3.01556 D18 0.85465 0.00005 0.00961 0.01472 0.02434 0.87899 D19 -1.16272 -0.00004 0.00904 0.01426 0.02331 -1.13941 D20 -1.09300 0.00021 0.00864 0.01840 0.02703 -1.06597 D21 3.05492 0.00017 0.00817 0.01754 0.02572 3.08064 D22 1.03755 0.00008 0.00761 0.01708 0.02469 1.06224 D23 0.94361 0.00007 0.00849 0.01715 0.02563 0.96923 D24 -1.19165 0.00003 0.00803 0.01629 0.02431 -1.16735 D25 3.07416 -0.00007 0.00746 0.01583 0.02328 3.09744 D26 -0.92134 -0.00002 -0.00281 0.00334 0.00053 -0.92082 D27 1.09638 -0.00002 -0.00215 0.00274 0.00058 1.09696 D28 3.11964 -0.00006 -0.00137 0.00136 0.00000 3.11964 D29 -1.14582 -0.00006 -0.00072 0.00076 0.00006 -1.14576 D30 1.05131 0.00011 -0.00083 0.00327 0.00243 1.05374 D31 3.06903 0.00011 -0.00018 0.00267 0.00249 3.07152 D32 3.07797 -0.00008 -0.00204 -0.00010 -0.00215 3.07583 D33 -1.08325 -0.00003 -0.00153 0.00001 -0.00153 -1.08478 D34 0.94211 -0.00003 -0.00175 0.00097 -0.00078 0.94133 D35 -1.07922 -0.00003 -0.00137 0.00046 -0.00090 -1.08012 D36 1.04275 0.00002 -0.00086 0.00057 -0.00028 1.04246 D37 3.06810 0.00002 -0.00108 0.00153 0.00047 3.06857 D38 0.95479 0.00001 -0.00116 0.00098 -0.00019 0.95460 D39 3.07675 0.00005 -0.00065 0.00110 0.00043 3.07718 D40 -1.18108 0.00005 -0.00087 0.00206 0.00118 -1.17989 Item Value Threshold Converged? Maximum Force 0.002181 0.002500 YES RMS Force 0.000391 0.001667 YES Maximum Displacement 0.085421 0.010000 NO RMS Displacement 0.016227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.176492 0.000000 3 O 1.212803 6.283628 0.000000 4 C 1.536592 3.926617 2.421790 0.000000 5 O 6.284678 1.211006 7.346835 4.945725 0.000000 6 C 2.587791 2.593925 3.726024 1.533875 3.733950 7 C 3.927973 1.515441 4.944645 2.533072 2.416910 8 O 1.355184 5.217792 2.252003 2.433691 6.404151 9 N 2.471796 4.361654 2.937825 1.469693 5.238014 10 O 5.213794 1.359501 6.403806 4.266021 2.251402 11 H 2.104371 4.186807 2.691528 1.098840 5.065206 12 H 2.765941 2.881847 3.936561 2.160880 4.017315 13 H 2.877489 2.825585 4.022266 2.161269 4.003182 14 H 4.204764 2.104062 5.111732 2.808524 2.661987 15 H 4.219697 2.114889 5.101565 2.732813 2.724692 16 H 1.878737 6.189604 2.279486 3.254096 7.378191 17 H 2.605845 5.325532 2.620273 2.040834 6.162640 18 H 2.692557 4.562496 3.195540 2.048795 5.493902 19 H 6.184524 1.876775 7.377897 5.235700 2.270738 6 7 8 9 10 6 C 0.000000 7 C 1.532212 0.000000 8 O 2.747798 4.267593 0.000000 9 N 2.471359 2.975917 3.494258 0.000000 10 O 2.746045 2.403350 4.908207 4.862229 0.000000 11 H 2.159779 2.730360 3.105112 2.066775 4.738839 12 H 1.094125 2.171182 2.557408 3.410908 2.762670 13 H 1.096252 2.168607 2.750030 2.723976 2.594877 14 H 2.179492 1.097847 4.680201 3.387999 3.143595 15 H 2.169394 1.095951 4.763702 2.588851 3.094497 16 H 3.722884 5.238420 0.977886 4.197216 5.827898 17 H 3.352165 3.888260 3.832028 1.019241 5.856977 18 H 2.715470 3.376373 3.459363 1.020595 4.851234 19 H 3.719800 3.222629 5.825268 5.781995 0.977074 11 12 13 14 15 11 H 0.000000 12 H 2.530455 0.000000 13 H 3.064319 1.748287 0.000000 14 H 2.553763 2.520713 3.083473 0.000000 15 H 2.991749 3.076556 2.557064 1.743435 0.000000 16 H 3.837215 3.490711 3.678308 5.614358 5.704919 17 H 2.339350 4.176145 3.655548 4.128946 3.487204 18 H 2.922965 3.680820 2.541317 4.032322 2.952089 19 H 5.673190 3.682944 3.533734 3.863341 3.828968 16 17 18 19 16 H 0.000000 17 H 4.358513 0.000000 18 H 4.111286 1.631157 0.000000 19 H 6.722400 6.784879 5.744695 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434194 0.288256 -0.170141 2 6 0 -2.733875 0.009367 -0.073421 3 8 0 3.542850 -0.188161 -0.291796 4 6 0 1.148988 -0.551130 -0.239372 5 8 0 -3.796262 -0.524785 -0.302668 6 6 0 -0.150491 0.242008 -0.052131 7 6 0 -1.381762 -0.632379 -0.311153 8 8 0 2.231335 1.606915 0.067577 9 7 0 1.213463 -1.674183 0.706456 10 8 0 -2.650694 1.265048 0.440961 11 1 0 1.158346 -0.994711 -1.244656 12 1 0 -0.149465 1.107470 -0.721523 13 1 0 -0.185127 0.648971 0.965194 14 1 0 -1.393333 -0.993616 -1.347803 15 1 0 -1.340849 -1.535428 0.308473 16 1 0 3.118598 2.016590 0.102079 17 1 0 2.075876 -2.192301 0.543212 18 1 0 1.274849 -1.312107 1.658689 19 1 0 -3.573286 1.565543 0.555856 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0809300 0.5607823 0.4964521 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.7484714764 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.613331848 A.U. after 11 cycles Convg = 0.8032D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001330570 RMS 0.000277673 Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.09D-01 DXMaxT set to 3.53D-01 Eigenvalues --- 0.00197 0.00232 0.00381 0.00745 0.01405 Eigenvalues --- 0.02025 0.03593 0.03813 0.03874 0.03952 Eigenvalues --- 0.03959 0.04528 0.04689 0.04770 0.05242 Eigenvalues --- 0.05591 0.07178 0.08101 0.10342 0.12049 Eigenvalues --- 0.13372 0.15982 0.16001 0.16030 0.18104 Eigenvalues --- 0.18332 0.19617 0.21598 0.21966 0.23863 Eigenvalues --- 0.25017 0.25104 0.27302 0.27462 0.28553 Eigenvalues --- 0.34213 0.34302 0.34328 0.34358 0.34487 Eigenvalues --- 0.36115 0.36245 0.38212 0.43997 0.44051 Eigenvalues --- 0.61339 0.77139 0.83532 0.91559 0.94070 Eigenvalues --- 1.048491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.83775 -0.23627 -0.32365 -0.25539 -0.04404 DIIS coeff's: 0.01024 0.01137 Cosine: 0.691 > 0.500 Length: 1.130 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04639006 RMS(Int)= 0.00190278 Iteration 2 RMS(Cart)= 0.00280100 RMS(Int)= 0.00010775 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00010764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29187 -0.00021 -0.00120 0.00019 -0.00101 2.29086 R2 2.90374 -0.00045 -0.00013 -0.00199 -0.00212 2.90161 R3 2.56093 -0.00133 0.00739 0.00221 0.00960 2.57053 R4 2.28847 -0.00020 -0.00103 0.00026 -0.00076 2.28771 R5 2.86377 -0.00024 -0.00369 -0.00311 -0.00680 2.85697 R6 2.56908 -0.00092 0.00899 0.00402 0.01301 2.58210 R7 2.89860 0.00000 0.00204 -0.00009 0.00195 2.90055 R8 2.77732 0.00004 -0.00347 -0.00201 -0.00548 2.77184 R9 2.07651 0.00013 0.00026 0.00068 0.00094 2.07745 R10 2.89546 -0.00003 0.00126 0.00028 0.00154 2.89701 R11 2.06760 -0.00001 -0.00045 -0.00015 -0.00059 2.06700 R12 2.07162 0.00002 -0.00026 -0.00005 -0.00031 2.07131 R13 2.07463 -0.00005 -0.00023 -0.00072 -0.00094 2.07369 R14 2.07105 -0.00003 0.00032 0.00025 0.00057 2.07162 R15 1.84794 -0.00095 -0.00293 -0.00331 -0.00625 1.84169 R16 1.92609 0.00004 -0.00034 -0.00018 -0.00052 1.92556 R17 1.92865 0.00005 -0.00035 -0.00024 -0.00059 1.92805 R18 1.84640 -0.00095 -0.00302 -0.00339 -0.00641 1.83999 A1 2.14775 0.00007 0.00024 -0.00126 -0.00160 2.14615 A2 2.13728 -0.00030 0.00114 0.00153 0.00210 2.13938 A3 1.99791 0.00023 0.00036 -0.00005 -0.00026 1.99764 A4 2.17274 0.00012 0.00015 -0.00031 -0.00017 2.17256 A5 2.13258 -0.00051 0.00081 -0.00014 0.00066 2.13324 A6 1.97784 0.00039 -0.00096 0.00043 -0.00055 1.97729 A7 2.00493 -0.00015 -0.00116 -0.00092 -0.00207 2.00286 A8 1.93022 0.00007 0.00106 0.00343 0.00450 1.93472 A9 1.82824 -0.00001 0.00102 -0.00064 0.00036 1.82860 A10 1.93235 0.00012 -0.00007 0.00027 0.00021 1.93256 A11 1.90459 0.00000 -0.00198 -0.00249 -0.00449 1.90010 A12 1.85451 -0.00003 0.00130 0.00025 0.00154 1.85605 A13 1.94451 -0.00006 0.00451 0.00007 0.00458 1.94908 A14 1.91085 0.00000 -0.00122 -0.00062 -0.00186 1.90899 A15 1.90922 0.00005 -0.00186 0.00030 -0.00157 1.90765 A16 1.92701 -0.00003 -0.00068 -0.00072 -0.00140 1.92561 A17 1.92127 0.00005 -0.00225 -0.00048 -0.00273 1.91854 A18 1.84849 -0.00001 0.00131 0.00153 0.00285 1.85135 A19 2.03622 0.00002 -0.00092 0.00000 -0.00092 2.03530 A20 1.85258 0.00002 0.00107 0.00150 0.00258 1.85516 A21 1.86873 0.00004 -0.00004 0.00065 0.00062 1.86935 A22 1.93464 -0.00001 -0.00015 -0.00055 -0.00070 1.93394 A23 1.92266 -0.00005 -0.00096 -0.00181 -0.00277 1.91989 A24 1.83706 -0.00002 0.00126 0.00038 0.00165 1.83871 A25 1.85253 -0.00035 0.01039 -0.00209 0.00830 1.86083 A26 1.89915 -0.00001 0.00068 -0.00078 -0.00010 1.89905 A27 1.90921 -0.00003 0.00018 -0.00088 -0.00070 1.90851 A28 1.85343 -0.00004 0.00049 -0.00170 -0.00121 1.85222 A29 1.84500 -0.00038 0.01042 -0.00234 0.00807 1.85307 D1 3.13507 -0.00034 -0.02914 -0.06755 -0.09671 3.03837 D2 0.93232 -0.00044 -0.02904 -0.07009 -0.09914 0.83318 D3 -1.05890 -0.00043 -0.03157 -0.07160 -0.10319 -1.16209 D4 0.01703 -0.00024 -0.04800 -0.07800 -0.12599 -0.10896 D5 -2.18572 -0.00034 -0.04791 -0.08053 -0.12842 -2.31414 D6 2.10624 -0.00033 -0.05044 -0.08205 -0.13247 1.97377 D7 0.00683 0.00012 -0.00624 -0.00048 -0.00675 0.00008 D8 3.12504 0.00002 0.01244 0.00986 0.02235 -3.13580 D9 3.06766 -0.00013 -0.01563 -0.02801 -0.04363 3.02403 D10 0.90252 -0.00014 -0.01565 -0.02849 -0.04415 0.85838 D11 -1.05316 -0.00014 -0.01757 -0.02988 -0.04744 -1.10060 D12 -0.08143 -0.00014 -0.01822 -0.03215 -0.05037 -0.13180 D13 -2.24657 -0.00015 -0.01824 -0.03264 -0.05089 -2.29746 D14 2.08093 -0.00016 -0.02016 -0.03403 -0.05419 2.02675 D15 0.00135 0.00003 -0.00164 -0.00043 -0.00207 -0.00071 D16 -3.13293 0.00004 0.00089 0.00361 0.00451 -3.12843 D17 3.01556 -0.00015 0.01898 0.00196 0.02095 3.03651 D18 0.87899 -0.00007 0.01769 0.00326 0.02095 0.89994 D19 -1.13941 -0.00009 0.01784 0.00161 0.01945 -1.11996 D20 -1.06597 -0.00007 0.01947 0.00613 0.02559 -1.04037 D21 3.08064 0.00001 0.01817 0.00742 0.02559 3.10623 D22 1.06224 -0.00001 0.01832 0.00577 0.02409 1.08633 D23 0.96923 -0.00003 0.01982 0.00510 0.02492 0.99415 D24 -1.16735 0.00005 0.01853 0.00639 0.02492 -1.14243 D25 3.09744 0.00003 0.01868 0.00474 0.02341 3.12086 D26 -0.92082 0.00004 -0.00272 0.00850 0.00577 -0.91504 D27 1.09696 -0.00003 -0.00166 0.00556 0.00389 1.10085 D28 3.11964 0.00010 -0.00199 0.00682 0.00483 3.12447 D29 -1.14576 0.00002 -0.00094 0.00388 0.00295 -1.14281 D30 1.05374 0.00005 -0.00034 0.00952 0.00918 1.06292 D31 3.07152 -0.00003 0.00072 0.00658 0.00730 3.07882 D32 3.07583 0.00005 -0.00128 0.00273 0.00145 3.07727 D33 -1.08478 0.00008 -0.00064 0.00431 0.00366 -1.08112 D34 0.94133 0.00001 0.00024 0.00335 0.00359 0.94492 D35 -1.08012 -0.00001 -0.00027 0.00149 0.00123 -1.07889 D36 1.04246 0.00002 0.00037 0.00307 0.00344 1.04591 D37 3.06857 -0.00005 0.00125 0.00211 0.00337 3.07194 D38 0.95460 -0.00002 -0.00038 0.00264 0.00225 0.95685 D39 3.07718 0.00002 0.00026 0.00422 0.00446 3.08164 D40 -1.17989 -0.00005 0.00114 0.00326 0.00439 -1.17551 Item Value Threshold Converged? Maximum Force 0.001331 0.002500 YES RMS Force 0.000278 0.001667 YES Maximum Displacement 0.263845 0.010000 NO RMS Displacement 0.046231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.172602 0.000000 3 O 1.212269 6.279165 0.000000 4 C 1.535468 3.927128 2.419288 0.000000 5 O 6.280647 1.210602 7.346262 4.946975 0.000000 6 C 2.585999 2.590836 3.721678 1.534907 3.729366 7 C 3.931259 1.511843 4.949716 2.538548 2.413178 8 O 1.360263 5.210836 2.257361 2.436676 6.389752 9 N 2.472339 4.353308 2.901950 1.466794 5.237439 10 O 5.207655 1.366386 6.389481 4.266073 2.257594 11 H 2.104030 4.192917 2.726284 1.099339 5.068682 12 H 2.770503 2.877350 3.956121 2.160190 4.000813 13 H 2.865277 2.821380 3.985704 2.160900 4.005500 14 H 4.214527 2.102544 5.141543 2.812311 2.646933 15 H 4.218467 2.112447 5.089170 2.738477 2.737648 16 H 1.886366 6.177925 2.293383 3.257348 7.359843 17 H 2.604932 5.320741 2.581937 2.038009 6.165897 18 H 2.695115 4.542852 3.137113 2.045524 5.484654 19 H 6.173462 1.885796 7.359150 5.233313 2.284888 6 7 8 9 10 6 C 0.000000 7 C 1.533030 0.000000 8 O 2.749494 4.265883 0.000000 9 N 2.470034 2.966439 3.546475 0.000000 10 O 2.746748 2.405464 4.910978 4.846411 0.000000 11 H 2.157738 2.744205 3.058544 2.065805 4.749706 12 H 1.093811 2.170652 2.524460 3.408472 2.782109 13 H 1.096089 2.167215 2.787149 2.732922 2.574707 14 H 2.179330 1.097347 4.657590 3.367624 3.163924 15 H 2.168322 1.096255 4.778855 2.578255 3.077248 16 H 3.720709 5.235029 0.974581 4.245332 5.821445 17 H 3.350959 3.884487 3.875888 1.018963 5.843565 18 H 2.711812 3.355289 3.553879 1.020283 4.818596 19 H 3.716746 3.224387 5.819608 5.767555 0.973682 11 12 13 14 15 11 H 0.000000 12 H 2.516466 0.000000 13 H 3.062483 1.749786 0.000000 14 H 2.566562 2.520477 3.081821 0.000000 15 H 3.015532 3.075094 2.551634 1.744373 0.000000 16 H 3.800977 3.463950 3.698004 5.596921 5.715324 17 H 2.341603 4.173190 3.660272 4.116474 3.484724 18 H 2.921716 3.683202 2.548177 4.004607 2.918909 19 H 5.681229 3.691901 3.513973 3.881527 3.816866 16 17 18 19 16 H 0.000000 17 H 4.403223 0.000000 18 H 4.196952 1.629943 0.000000 19 H 6.706641 6.772395 5.713669 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433968 0.291890 -0.148921 2 6 0 -2.730364 0.010665 -0.068877 3 8 0 3.544541 -0.193271 -0.177948 4 6 0 1.152518 -0.547570 -0.253114 5 8 0 -3.793483 -0.501212 -0.339647 6 6 0 -0.149737 0.239905 -0.053231 7 6 0 -1.383869 -0.630387 -0.317219 8 8 0 2.222262 1.630121 -0.027944 9 7 0 1.207409 -1.698918 0.654008 10 8 0 -2.642753 1.241404 0.518164 11 1 0 1.167589 -0.956609 -1.273411 12 1 0 -0.151459 1.111999 -0.713436 13 1 0 -0.181903 0.633302 0.969322 14 1 0 -1.397499 -0.982446 -1.356469 15 1 0 -1.340808 -1.537998 0.296100 16 1 0 3.101285 2.047852 0.023302 17 1 0 2.073500 -2.208690 0.485770 18 1 0 1.256121 -1.367871 1.617860 19 1 0 -3.558315 1.549524 0.640092 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0645068 0.5622281 0.4968365 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.7185447835 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.613533441 A.U. after 13 cycles Convg = 0.4330D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005796901 RMS 0.001016280 Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.17D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00066 0.00230 0.00377 0.00746 0.01406 Eigenvalues --- 0.02029 0.03619 0.03822 0.03875 0.03951 Eigenvalues --- 0.03957 0.04547 0.04768 0.04805 0.05264 Eigenvalues --- 0.05541 0.07148 0.08137 0.10340 0.12077 Eigenvalues --- 0.13365 0.15985 0.16002 0.16030 0.18265 Eigenvalues --- 0.18806 0.19686 0.21886 0.22004 0.23985 Eigenvalues --- 0.25027 0.25085 0.27322 0.27623 0.28699 Eigenvalues --- 0.34212 0.34304 0.34324 0.34355 0.34491 Eigenvalues --- 0.35933 0.36260 0.38386 0.43998 0.44058 Eigenvalues --- 0.63626 0.77139 0.91388 0.94066 1.00896 Eigenvalues --- 1.788821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.053 < 0.670 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.28995 0.72530 -0.93971 -0.07554 Cosine: 0.823 > 0.710 Length: 1.029 GDIIS step was calculated using 4 of the last 8 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.07335204 RMS(Int)= 0.00486037 Iteration 2 RMS(Cart)= 0.00689929 RMS(Int)= 0.00008179 Iteration 3 RMS(Cart)= 0.00005197 RMS(Int)= 0.00007573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29086 -0.00039 -0.00010 -0.00146 -0.00155 2.28930 R2 2.90161 0.00037 -0.00184 -0.00005 -0.00188 2.89973 R3 2.57053 -0.00548 0.00467 0.00830 0.01297 2.58349 R4 2.28771 -0.00050 0.00005 -0.00131 -0.00126 2.28645 R5 2.85697 0.00131 -0.00454 -0.00401 -0.00855 2.84842 R6 2.58210 -0.00580 0.00643 0.01141 0.01783 2.59993 R7 2.90055 -0.00011 0.00097 0.00196 0.00293 2.90348 R8 2.77184 0.00086 -0.00325 -0.00440 -0.00765 2.76419 R9 2.07745 0.00030 0.00026 0.00146 0.00172 2.07917 R10 2.89701 -0.00029 0.00109 0.00089 0.00198 2.89898 R11 2.06700 0.00002 -0.00029 -0.00065 -0.00095 2.06606 R12 2.07131 0.00017 -0.00024 0.00000 -0.00024 2.07107 R13 2.07369 0.00007 -0.00064 -0.00064 -0.00128 2.07241 R14 2.07162 -0.00008 0.00041 0.00054 0.00095 2.07257 R15 1.84169 0.00180 -0.00428 -0.00334 -0.00762 1.83407 R16 1.92556 0.00018 -0.00033 -0.00033 -0.00066 1.92490 R17 1.92805 0.00023 -0.00043 -0.00030 -0.00074 1.92732 R18 1.83999 0.00183 -0.00437 -0.00347 -0.00785 1.83215 A1 2.14615 0.00090 -0.00143 0.00084 -0.00099 2.14516 A2 2.13938 -0.00099 0.00162 0.00004 0.00126 2.14063 A3 1.99764 0.00010 0.00037 -0.00096 -0.00099 1.99665 A4 2.17256 0.00078 -0.00098 0.00194 0.00094 2.17351 A5 2.13324 -0.00102 0.00106 -0.00071 0.00034 2.13358 A6 1.97729 0.00024 -0.00012 -0.00128 -0.00141 1.97588 A7 2.00286 -0.00026 -0.00051 -0.00255 -0.00307 1.99979 A8 1.93472 0.00019 0.00252 0.00541 0.00792 1.94264 A9 1.82860 -0.00019 0.00124 -0.00197 -0.00077 1.82783 A10 1.93256 0.00023 -0.00107 0.00162 0.00055 1.93311 A11 1.90010 0.00014 -0.00272 -0.00395 -0.00668 1.89342 A12 1.85605 -0.00012 0.00062 0.00126 0.00186 1.85791 A13 1.94908 -0.00095 0.00283 0.00238 0.00522 1.95430 A14 1.90899 0.00030 -0.00049 -0.00135 -0.00185 1.90714 A15 1.90765 0.00035 -0.00170 -0.00041 -0.00210 1.90556 A16 1.92561 0.00023 -0.00022 -0.00096 -0.00118 1.92443 A17 1.91854 0.00040 -0.00259 -0.00120 -0.00379 1.91475 A18 1.85135 -0.00029 0.00210 0.00147 0.00357 1.85492 A19 2.03530 0.00014 -0.00075 -0.00039 -0.00115 2.03415 A20 1.85516 -0.00017 0.00172 0.00151 0.00322 1.85838 A21 1.86935 -0.00002 0.00006 0.00066 0.00071 1.87006 A22 1.93394 0.00014 -0.00075 0.00026 -0.00049 1.93344 A23 1.91989 0.00002 -0.00168 -0.00200 -0.00368 1.91620 A24 1.83871 -0.00015 0.00180 0.00012 0.00192 1.84062 A25 1.86083 -0.00187 0.00633 0.00341 0.00975 1.87058 A26 1.89905 -0.00000 -0.00003 -0.00035 -0.00038 1.89867 A27 1.90851 -0.00003 -0.00053 -0.00109 -0.00163 1.90688 A28 1.85222 -0.00017 -0.00016 -0.00276 -0.00293 1.84929 A29 1.85307 -0.00205 0.00635 0.00250 0.00884 1.86192 D1 3.03837 -0.00073 -0.04538 -0.11569 -0.16109 2.87727 D2 0.83318 -0.00099 -0.04566 -0.12044 -0.16612 0.66707 D3 -1.16209 -0.00084 -0.04819 -0.12334 -0.17156 -1.33364 D4 -0.10896 -0.00007 -0.06522 -0.13039 -0.19559 -0.30455 D5 -2.31414 -0.00033 -0.06549 -0.13515 -0.20061 -2.51475 D6 1.97377 -0.00018 -0.06802 -0.13805 -0.20605 1.76772 D7 0.00008 0.00044 -0.00617 0.00174 -0.00449 -0.00441 D8 -3.13580 -0.00023 0.01348 0.01638 0.02991 -3.10589 D9 3.02403 -0.00021 -0.02137 -0.04899 -0.07036 2.95367 D10 0.85838 -0.00035 -0.02123 -0.05027 -0.07150 0.78688 D11 -1.10060 -0.00009 -0.02407 -0.05138 -0.07546 -1.17606 D12 -0.13180 -0.00013 -0.02548 -0.05276 -0.07824 -0.21004 D13 -2.29746 -0.00027 -0.02535 -0.05403 -0.07938 -2.37684 D14 2.02675 -0.00002 -0.02819 -0.05514 -0.08334 1.94341 D15 -0.00071 0.00010 -0.00135 -0.00034 -0.00170 -0.00241 D16 -3.12843 0.00001 0.00267 0.00330 0.00597 -3.12246 D17 3.03651 -0.00037 0.02963 -0.00450 0.02514 3.06165 D18 0.89994 -0.00024 0.02836 -0.00394 0.02443 0.92437 D19 -1.11996 -0.00025 0.02706 -0.00472 0.02235 -1.09761 D20 -1.04037 -0.00013 0.03175 0.00221 0.03395 -1.00642 D21 3.10623 0.00001 0.03048 0.00277 0.03325 3.13948 D22 1.08633 -0.00001 0.02919 0.00199 0.03117 1.11750 D23 0.99415 -0.00006 0.03027 0.00230 0.03256 1.02671 D24 -1.14243 0.00007 0.02900 0.00287 0.03186 -1.11057 D25 3.12086 0.00006 0.02770 0.00208 0.02978 -3.13255 D26 -0.91504 0.00022 0.00174 0.01000 0.01174 -0.90330 D27 1.10085 0.00000 0.00123 0.00592 0.00716 1.10801 D28 3.12447 0.00024 0.00127 0.00786 0.00911 3.13359 D29 -1.14281 0.00002 0.00077 0.00377 0.00453 -1.13828 D30 1.06292 0.00003 0.00473 0.01098 0.01572 1.07863 D31 3.07882 -0.00020 0.00422 0.00690 0.01113 3.08995 D32 3.07727 0.00010 -0.00166 0.00182 0.00016 3.07743 D33 -1.08112 0.00009 -0.00053 0.00376 0.00323 -1.07789 D34 0.94492 0.00000 0.00021 0.00286 0.00307 0.94798 D35 -1.07889 0.00000 -0.00051 0.00105 0.00054 -1.07835 D36 1.04591 -0.00001 0.00061 0.00300 0.00361 1.04952 D37 3.07194 -0.00010 0.00136 0.00210 0.00345 3.07540 D38 0.95685 0.00002 0.00038 0.00156 0.00194 0.95879 D39 3.08164 0.00001 0.00150 0.00351 0.00501 3.08666 D40 -1.17551 -0.00008 0.00225 0.00261 0.00485 -1.17065 Item Value Threshold Converged? Maximum Force 0.005797 0.002500 NO RMS Force 0.001016 0.001667 YES Maximum Displacement 0.414970 0.010000 NO RMS Displacement 0.073614 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.167586 0.000000 3 O 1.211446 6.262797 0.000000 4 C 1.534471 3.927619 2.417050 0.000000 5 O 6.273838 1.209936 7.337411 4.947714 0.000000 6 C 2.583918 2.586972 3.707945 1.536456 3.721853 7 C 3.935016 1.507318 4.949300 2.545185 2.409077 8 O 1.367126 5.224069 2.263550 2.440669 6.383489 9 N 2.474929 4.341720 2.852119 1.462747 5.238778 10 O 5.202681 1.375822 6.354008 4.267625 2.265647 11 H 2.103214 4.200259 2.787597 1.100249 5.070041 12 H 2.776056 2.872607 3.977676 2.159825 3.974908 13 H 2.850850 2.815473 3.920533 2.160625 4.008324 14 H 4.226615 2.100572 5.181224 2.817627 2.624984 15 H 4.215952 2.109420 5.062489 2.744393 2.760691 16 H 1.895964 6.183209 2.309178 3.261254 7.347647 17 H 2.604123 5.314320 2.535235 2.033924 6.172877 18 H 2.701018 4.515290 3.045058 2.040544 5.475027 19 H 6.161956 1.896998 7.317629 5.231377 2.301599 6 7 8 9 10 6 C 0.000000 7 C 1.534077 0.000000 8 O 2.771588 4.276929 0.000000 9 N 2.468497 2.953693 3.616088 0.000000 10 O 2.751207 2.408203 4.959642 4.821775 0.000000 11 H 2.154810 2.761177 2.976594 2.064387 4.767400 12 H 1.093310 2.170343 2.496741 3.405146 2.818592 13 H 1.095963 2.165278 2.874207 2.744883 2.547434 14 H 2.179387 1.096670 4.628820 3.341261 3.193137 15 H 2.166933 1.096759 4.812468 2.563664 3.048377 16 H 3.734039 5.242039 0.970549 4.308358 5.854851 17 H 3.349456 3.879838 3.924113 1.018613 5.822335 18 H 2.706357 3.326256 3.690600 1.019892 4.768118 19 H 3.715487 3.226221 5.856919 5.745090 0.969529 11 12 13 14 15 11 H 0.000000 12 H 2.498494 0.000000 13 H 3.059772 1.751634 0.000000 14 H 2.583410 2.520696 3.079768 0.000000 15 H 3.044122 3.073447 2.544710 1.745510 0.000000 16 H 3.735978 3.442681 3.756061 5.574894 5.740327 17 H 2.345556 4.169259 3.665924 4.101889 3.481097 18 H 2.919719 3.685138 2.556861 3.967326 2.873876 19 H 5.694290 3.712720 3.487712 3.906788 3.795486 16 17 18 19 16 H 0.000000 17 H 4.451056 0.000000 18 H 4.320385 1.627554 0.000000 19 H 6.728884 6.752618 5.666371 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432663 0.297330 -0.117876 2 6 0 -2.726951 0.015984 -0.061514 3 8 0 3.531876 -0.197014 0.004420 4 6 0 1.155458 -0.538505 -0.275134 5 8 0 -3.789870 -0.451389 -0.401675 6 6 0 -0.149758 0.240452 -0.050784 7 6 0 -1.387762 -0.620735 -0.332017 8 8 0 2.234091 1.648674 -0.176812 9 7 0 1.196313 -1.734809 0.565590 10 8 0 -2.635135 1.191418 0.647577 11 1 0 1.177459 -0.889448 -1.317680 12 1 0 -0.153841 1.128868 -0.687987 13 1 0 -0.179225 0.603604 0.982844 14 1 0 -1.404573 -0.947805 -1.378644 15 1 0 -1.341927 -1.541917 0.261451 16 1 0 3.105006 2.069982 -0.099540 17 1 0 2.067936 -2.231046 0.387841 18 1 0 1.227390 -1.455933 1.546122 19 1 0 -3.542016 1.506691 0.782323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0325237 0.5625213 0.4979863 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.5172990635 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.613813298 A.U. after 13 cycles Convg = 0.4443D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011977498 RMS 0.002112961 Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00028 0.00230 0.00363 0.00747 0.01406 Eigenvalues --- 0.02030 0.03599 0.03833 0.03894 0.03950 Eigenvalues --- 0.03957 0.04565 0.04775 0.04820 0.05290 Eigenvalues --- 0.05568 0.07105 0.08178 0.10322 0.12107 Eigenvalues --- 0.13357 0.15999 0.16014 0.16040 0.18370 Eigenvalues --- 0.18946 0.19831 0.21922 0.22166 0.24118 Eigenvalues --- 0.25072 0.25794 0.27327 0.27655 0.28771 Eigenvalues --- 0.34225 0.34306 0.34333 0.34352 0.34490 Eigenvalues --- 0.35820 0.36257 0.38596 0.43999 0.44059 Eigenvalues --- 0.63166 0.77142 0.91398 0.94066 1.01810 Eigenvalues --- 2.664271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.831 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99140 0.00860 Cosine: 1.000 > 0.970 Length: 0.996 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08293790 RMS(Int)= 0.00908404 Iteration 2 RMS(Cart)= 0.01337996 RMS(Int)= 0.00015604 Iteration 3 RMS(Cart)= 0.00022810 RMS(Int)= 0.00003248 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28930 -0.00040 0.00001 -0.00144 -0.00143 2.28787 R2 2.89973 0.00076 0.00002 -0.00290 -0.00289 2.89684 R3 2.58349 -0.01071 -0.00011 0.01131 0.01119 2.59469 R4 2.28645 -0.00077 0.00001 -0.00129 -0.00128 2.28517 R5 2.84842 0.00320 0.00007 -0.00803 -0.00795 2.84046 R6 2.59993 -0.01198 -0.00015 0.01645 0.01630 2.61622 R7 2.90348 -0.00023 -0.00003 0.00313 0.00310 2.90658 R8 2.76419 0.00161 0.00007 -0.00846 -0.00840 2.75580 R9 2.07917 0.00041 -0.00001 0.00212 0.00211 2.08128 R10 2.89898 -0.00064 -0.00002 0.00154 0.00152 2.90051 R11 2.06606 0.00015 0.00001 -0.00082 -0.00081 2.06525 R12 2.07107 0.00036 0.00000 0.00006 0.00006 2.07113 R13 2.07241 0.00018 0.00001 -0.00144 -0.00143 2.07098 R14 2.07257 -0.00018 -0.00001 0.00113 0.00112 2.07370 R15 1.83407 0.00518 0.00007 -0.00711 -0.00705 1.82703 R16 1.92490 0.00033 0.00001 -0.00059 -0.00059 1.92431 R17 1.92732 0.00047 0.00001 -0.00060 -0.00060 1.92672 R18 1.83215 0.00539 0.00007 -0.00719 -0.00712 1.82502 A1 2.14516 0.00255 0.00001 0.00314 0.00298 2.14815 A2 2.14063 -0.00130 -0.00001 0.00111 0.00094 2.14157 A3 1.99665 -0.00121 0.00001 -0.00546 -0.00561 1.99104 A4 2.17351 0.00154 -0.00001 0.00211 0.00209 2.17560 A5 2.13358 -0.00153 -0.00000 -0.00051 -0.00053 2.13305 A6 1.97588 -0.00000 0.00001 -0.00179 -0.00179 1.97409 A7 1.99979 -0.00099 0.00003 -0.00796 -0.00796 1.99182 A8 1.94264 0.00045 -0.00007 0.01042 0.01035 1.95299 A9 1.82783 -0.00021 0.00001 -0.00075 -0.00083 1.82700 A10 1.93311 0.00060 -0.00000 0.00076 0.00078 1.93389 A11 1.89342 0.00034 0.00006 -0.00684 -0.00681 1.88662 A12 1.85791 -0.00019 -0.00002 0.00462 0.00460 1.86251 A13 1.95430 -0.00183 -0.00004 0.00430 0.00426 1.95856 A14 1.90714 0.00056 0.00002 -0.00163 -0.00162 1.90553 A15 1.90556 0.00065 0.00002 -0.00202 -0.00200 1.90356 A16 1.92443 0.00049 0.00001 -0.00064 -0.00063 1.92380 A17 1.91475 0.00077 0.00003 -0.00393 -0.00390 1.91085 A18 1.85492 -0.00057 -0.00003 0.00387 0.00384 1.85876 A19 2.03415 0.00012 0.00001 -0.00193 -0.00192 2.03224 A20 1.85838 -0.00035 -0.00003 0.00323 0.00321 1.86158 A21 1.87006 0.00001 -0.00001 0.00114 0.00112 1.87118 A22 1.93344 0.00035 0.00000 -0.00018 -0.00017 1.93327 A23 1.91620 0.00010 0.00003 -0.00394 -0.00392 1.91229 A24 1.84062 -0.00029 -0.00002 0.00231 0.00229 1.84291 A25 1.87058 -0.00373 -0.00008 0.00708 0.00700 1.87757 A26 1.89867 0.00020 0.00000 0.00038 0.00038 1.89905 A27 1.90688 -0.00007 0.00001 -0.00314 -0.00313 1.90376 A28 1.84929 -0.00040 0.00003 -0.00517 -0.00515 1.84414 A29 1.86192 -0.00391 -0.00008 0.00646 0.00638 1.86830 D1 2.87727 -0.00102 0.00139 -0.19758 -0.19620 2.68107 D2 0.66707 -0.00141 0.00143 -0.20100 -0.19956 0.46751 D3 -1.33364 -0.00128 0.00147 -0.21088 -0.20940 -1.54304 D4 -0.30455 0.00002 0.00168 -0.23070 -0.22903 -0.53358 D5 -2.51475 -0.00037 0.00172 -0.23412 -0.23239 -2.74714 D6 1.76772 -0.00024 0.00177 -0.24400 -0.24223 1.52549 D7 -0.00441 0.00070 0.00004 -0.00117 -0.00111 -0.00552 D8 -3.10589 -0.00044 -0.00026 0.03180 0.03153 -3.07436 D9 2.95367 -0.00027 0.00060 -0.08354 -0.08293 2.87074 D10 0.78688 -0.00053 0.00061 -0.08456 -0.08394 0.70294 D11 -1.17606 -0.00005 0.00065 -0.08917 -0.08852 -1.26458 D12 -0.21004 -0.00016 0.00067 -0.09293 -0.09226 -0.30230 D13 -2.37684 -0.00042 0.00068 -0.09395 -0.09327 -2.47010 D14 1.94341 0.00006 0.00072 -0.09856 -0.09785 1.84556 D15 -0.00241 0.00017 0.00001 -0.00138 -0.00136 -0.00377 D16 -3.12246 0.00001 -0.00005 0.00773 0.00767 -3.11479 D17 3.06165 -0.00067 -0.00022 0.00801 0.00780 3.06946 D18 0.92437 -0.00046 -0.00021 0.00708 0.00688 0.93125 D19 -1.09761 -0.00045 -0.00019 0.00448 0.00430 -1.09331 D20 -1.00642 -0.00035 -0.00029 0.01642 0.01613 -0.99029 D21 3.13948 -0.00014 -0.00029 0.01549 0.01521 -3.12850 D22 1.11750 -0.00013 -0.00027 0.01289 0.01262 1.13012 D23 1.02671 -0.00004 -0.00028 0.01840 0.01810 1.04481 D24 -1.11057 0.00017 -0.00027 0.01747 0.01718 -1.09339 D25 -3.13255 0.00018 -0.00026 0.01487 0.01460 -3.11795 D26 -0.90330 0.00015 -0.00010 0.01065 0.01055 -0.89276 D27 1.10801 -0.00026 -0.00006 0.00302 0.00296 1.11097 D28 3.13359 0.00063 -0.00008 0.01238 0.01229 -3.13730 D29 -1.13828 0.00022 -0.00004 0.00475 0.00470 -1.13357 D30 1.07863 0.00001 -0.00014 0.01745 0.01733 1.09596 D31 3.08995 -0.00040 -0.00010 0.00982 0.00974 3.09969 D32 3.07743 0.00021 -0.00000 -0.00218 -0.00218 3.07525 D33 -1.07789 0.00012 -0.00003 0.00058 0.00055 -1.07734 D34 0.94798 0.00003 -0.00003 0.00093 0.00090 0.94888 D35 -1.07835 0.00001 -0.00000 -0.00176 -0.00177 -1.08011 D36 1.04952 -0.00008 -0.00003 0.00100 0.00097 1.05048 D37 3.07540 -0.00016 -0.00003 0.00134 0.00131 3.07671 D38 0.95879 0.00006 -0.00002 0.00023 0.00022 0.95901 D39 3.08666 -0.00003 -0.00004 0.00299 0.00295 3.08961 D40 -1.17065 -0.00011 -0.00004 0.00334 0.00330 -1.16736 Item Value Threshold Converged? Maximum Force 0.011977 0.002500 NO RMS Force 0.002113 0.001667 NO Maximum Displacement 0.454868 0.010000 NO RMS Displacement 0.090629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.157362 0.000000 3 O 1.210690 6.226510 0.000000 4 C 1.532943 3.927284 2.416945 0.000000 5 O 6.258923 1.209259 7.312947 4.946584 0.000000 6 C 2.577388 2.582560 3.676524 1.538096 3.711243 7 C 3.934076 1.503109 4.937214 2.550869 2.405966 8 O 1.373050 5.256559 2.268768 2.439803 6.379973 9 N 2.478722 4.335827 2.811385 1.458304 5.251656 10 O 5.198085 1.384445 6.286856 4.270700 2.272437 11 H 2.102044 4.202380 2.866908 1.101364 5.062363 12 H 2.769080 2.868581 3.973980 2.159763 3.943132 13 H 2.839377 2.808012 3.830548 2.160620 4.008237 14 H 4.230357 2.098793 5.215164 2.823226 2.602444 15 H 4.213220 2.107042 5.030042 2.747945 2.790487 16 H 1.903099 6.204382 2.321174 3.260127 7.336228 17 H 2.606509 5.312837 2.515460 2.030049 6.190576 18 H 2.705572 4.497314 2.942869 2.034237 5.483518 19 H 6.150451 1.906107 7.243607 5.230587 2.314349 6 7 8 9 10 6 C 0.000000 7 C 1.534883 0.000000 8 O 2.814193 4.294758 0.000000 9 N 2.466915 2.950139 3.672605 0.000000 10 O 2.760587 2.410265 5.066069 4.791892 0.000000 11 H 2.151986 2.770487 2.865839 2.064820 4.787455 12 H 1.092883 2.170276 2.484356 3.401543 2.869278 13 H 1.095995 2.163157 3.010627 2.748525 2.521136 14 H 2.179403 1.095913 4.586034 3.331490 3.223313 15 H 2.165220 1.097353 4.854226 2.559023 3.011114 16 H 3.761883 5.253565 0.966821 4.358865 5.939899 17 H 3.348236 3.882613 3.949282 1.018302 5.796005 18 H 2.699622 3.311085 3.822519 1.019576 4.710317 19 H 3.717958 3.226774 5.951676 5.717943 0.965759 11 12 13 14 15 11 H 0.000000 12 H 2.486457 0.000000 13 H 3.057255 1.753837 0.000000 14 H 2.593673 2.520482 3.077653 0.000000 15 H 3.059098 3.071863 2.537991 1.746897 0.000000 16 H 3.647279 3.428623 3.856197 5.538054 5.772785 17 H 2.352907 4.165714 3.664926 4.102457 3.484219 18 H 2.918408 3.680989 2.555242 3.948668 2.850879 19 H 5.708751 3.745793 3.462057 3.932002 3.766309 16 17 18 19 16 H 0.000000 17 H 4.476382 0.000000 18 H 4.438466 1.623890 0.000000 19 H 6.803926 6.728111 5.613181 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426729 -0.304706 -0.083006 2 6 0 2.723143 -0.028110 -0.056613 3 8 0 -3.493861 0.183777 0.214284 4 6 0 -1.157163 0.526740 -0.299369 5 8 0 3.783248 0.364648 -0.485827 6 6 0 0.149446 -0.240915 -0.036270 7 6 0 1.391891 0.599065 -0.362811 8 8 0 -2.270734 -1.643651 -0.344081 9 7 0 -1.187346 1.772656 0.457883 10 8 0 2.631125 -1.100410 0.814245 11 1 0 -1.182834 0.803159 -1.365173 12 1 0 0.150026 -1.161276 -0.625616 13 1 0 0.180185 -0.545220 1.016184 14 1 0 1.409282 0.870740 -1.424374 15 1 0 1.347174 1.549350 0.184129 16 1 0 -3.134763 -2.064358 -0.238245 17 1 0 -2.064312 2.252922 0.264967 18 1 0 -1.205166 1.556739 1.454176 19 1 0 3.530077 -1.418010 0.968218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9838745 0.5607697 0.5013987 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.2717219107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.614236307 A.U. after 15 cycles Convg = 0.6369D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017165691 RMS 0.003046779 Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 5.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00048 0.00230 0.00328 0.00750 0.01411 Eigenvalues --- 0.02031 0.03585 0.03848 0.03940 0.03955 Eigenvalues --- 0.04030 0.04559 0.04759 0.04807 0.05321 Eigenvalues --- 0.05542 0.07031 0.08209 0.10293 0.12130 Eigenvalues --- 0.13345 0.16003 0.16036 0.16051 0.18364 Eigenvalues --- 0.18678 0.19872 0.21930 0.22200 0.24055 Eigenvalues --- 0.25059 0.26226 0.27330 0.27728 0.28706 Eigenvalues --- 0.34233 0.34298 0.34342 0.34385 0.34488 Eigenvalues --- 0.35492 0.36258 0.38675 0.44002 0.44056 Eigenvalues --- 0.60386 0.77143 0.91379 0.94066 1.02092 Eigenvalues --- 1.572301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21041 -0.21041 Cosine: 0.998 > 0.970 Length: 1.041 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.10593885 RMS(Int)= 0.03565190 Iteration 2 RMS(Cart)= 0.05096146 RMS(Int)= 0.00234768 Iteration 3 RMS(Cart)= 0.00305833 RMS(Int)= 0.00004951 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.00004920 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28787 -0.00037 -0.00030 -0.00084 -0.00114 2.28673 R2 2.89684 0.00094 -0.00061 -0.00589 -0.00649 2.89035 R3 2.59469 -0.01466 0.00236 0.00339 0.00574 2.60043 R4 2.28517 -0.00088 -0.00027 -0.00098 -0.00125 2.28392 R5 2.84046 0.00488 -0.00167 -0.00557 -0.00725 2.83322 R6 2.61622 -0.01717 0.00343 0.00827 0.01170 2.62792 R7 2.90658 -0.00025 0.00065 0.00353 0.00418 2.91076 R8 2.75580 0.00230 -0.00177 -0.00870 -0.01047 2.74533 R9 2.08128 0.00023 0.00044 0.00253 0.00297 2.08425 R10 2.90051 -0.00088 0.00032 0.00048 0.00080 2.90131 R11 2.06525 0.00034 -0.00017 -0.00023 -0.00040 2.06485 R12 2.07113 0.00045 0.00001 0.00065 0.00067 2.07180 R13 2.07098 0.00030 -0.00030 -0.00168 -0.00198 2.06900 R14 2.07370 -0.00028 0.00024 0.00136 0.00159 2.07529 R15 1.82703 0.00838 -0.00148 -0.00527 -0.00675 1.82027 R16 1.92431 0.00047 -0.00012 -0.00015 -0.00028 1.92404 R17 1.92672 0.00074 -0.00013 0.00017 0.00004 1.92676 R18 1.82502 0.00875 -0.00150 -0.00498 -0.00648 1.81854 A1 2.14815 0.00430 0.00063 0.01474 0.01529 2.16343 A2 2.14157 -0.00145 0.00020 -0.00091 -0.00078 2.14079 A3 1.99104 -0.00274 -0.00118 -0.01440 -0.01566 1.97539 A4 2.17560 0.00220 0.00044 0.00528 0.00571 2.18130 A5 2.13305 -0.00172 -0.00011 -0.00359 -0.00372 2.12934 A6 1.97409 -0.00046 -0.00038 -0.00186 -0.00225 1.97184 A7 1.99182 -0.00168 -0.00168 -0.01951 -0.02123 1.97059 A8 1.95299 0.00061 0.00218 0.01481 0.01695 1.96994 A9 1.82700 -0.00009 -0.00017 0.00103 0.00052 1.82752 A10 1.93389 0.00089 0.00016 0.00067 0.00095 1.93484 A11 1.88662 0.00047 -0.00143 -0.00716 -0.00868 1.87793 A12 1.86251 -0.00017 0.00097 0.01145 0.01236 1.87487 A13 1.95856 -0.00246 0.00090 0.00067 0.00157 1.96013 A14 1.90553 0.00071 -0.00034 -0.00125 -0.00159 1.90394 A15 1.90356 0.00086 -0.00042 -0.00112 -0.00154 1.90202 A16 1.92380 0.00070 -0.00013 0.00062 0.00048 1.92428 A17 1.91085 0.00103 -0.00082 -0.00329 -0.00411 1.90674 A18 1.85876 -0.00074 0.00081 0.00457 0.00538 1.86413 A19 2.03224 -0.00002 -0.00040 -0.00392 -0.00433 2.02791 A20 1.86158 -0.00045 0.00067 0.00341 0.00408 1.86566 A21 1.87118 0.00007 0.00024 0.00214 0.00234 1.87353 A22 1.93327 0.00054 -0.00004 0.00083 0.00080 1.93407 A23 1.91229 0.00014 -0.00082 -0.00493 -0.00576 1.90653 A24 1.84291 -0.00034 0.00048 0.00339 0.00387 1.84678 A25 1.87757 -0.00506 0.00147 -0.00151 -0.00004 1.87753 A26 1.89905 0.00055 0.00008 0.00309 0.00317 1.90222 A27 1.90376 0.00010 -0.00066 -0.00508 -0.00575 1.89801 A28 1.84414 -0.00064 -0.00108 -0.01013 -0.01123 1.83291 A29 1.86830 -0.00531 0.00134 -0.00273 -0.00139 1.86691 D1 2.68107 -0.00127 -0.04128 -0.27306 -0.31438 2.36669 D2 0.46751 -0.00162 -0.04199 -0.27038 -0.31229 0.15522 D3 -1.54304 -0.00165 -0.04406 -0.29156 -0.33560 -1.87864 D4 -0.53358 0.00034 -0.04819 -0.28190 -0.33017 -0.86375 D5 -2.74714 -0.00001 -0.04890 -0.27923 -0.32808 -3.07523 D6 1.52549 -0.00005 -0.05097 -0.30040 -0.35140 1.17410 D7 -0.00552 0.00094 -0.00023 0.01332 0.01315 0.00763 D8 -3.07436 -0.00093 0.00663 0.02138 0.02794 -3.04642 D9 2.87074 -0.00034 -0.01745 -0.11335 -0.13079 2.73995 D10 0.70294 -0.00067 -0.01766 -0.11444 -0.13209 0.57085 D11 -1.26458 -0.00010 -0.01863 -0.12085 -0.13948 -1.40406 D12 -0.30230 -0.00013 -0.01941 -0.11964 -0.13906 -0.44136 D13 -2.47010 -0.00046 -0.01962 -0.12073 -0.14036 -2.61046 D14 1.84556 0.00010 -0.02059 -0.12714 -0.14775 1.69781 D15 -0.00377 0.00024 -0.00029 0.00269 0.00243 -0.00135 D16 -3.11479 -0.00004 0.00161 0.00863 0.01022 -3.10457 D17 3.06946 -0.00078 0.00164 -0.03642 -0.03474 3.03471 D18 0.93125 -0.00052 0.00145 -0.03677 -0.03529 0.89596 D19 -1.09331 -0.00050 0.00090 -0.04091 -0.03997 -1.13328 D20 -0.99029 -0.00056 0.00339 -0.03159 -0.02817 -1.01847 D21 -3.12850 -0.00030 0.00320 -0.03194 -0.02872 3.12597 D22 1.13012 -0.00028 0.00266 -0.03608 -0.03340 1.09672 D23 1.04481 -0.00000 0.00381 -0.02163 -0.01788 1.02694 D24 -1.09339 0.00026 0.00361 -0.02198 -0.01842 -1.11181 D25 -3.11795 0.00028 0.00307 -0.02612 -0.02311 -3.14106 D26 -0.89276 -0.00014 0.00222 0.00381 0.00598 -0.88678 D27 1.11097 -0.00056 0.00062 -0.00925 -0.00867 1.10230 D28 -3.13730 0.00089 0.00259 0.01759 0.02016 -3.11714 D29 -1.13357 0.00048 0.00099 0.00452 0.00551 -1.12806 D30 1.09596 -0.00004 0.00365 0.01911 0.02281 1.11877 D31 3.09969 -0.00046 0.00205 0.00604 0.00815 3.10784 D32 3.07525 0.00028 -0.00046 -0.00585 -0.00630 3.06895 D33 -1.07734 0.00011 0.00012 -0.00355 -0.00343 -1.08077 D34 0.94888 0.00009 0.00019 -0.00188 -0.00170 0.94719 D35 -1.08011 -0.00001 -0.00037 -0.00656 -0.00692 -1.08703 D36 1.05048 -0.00018 0.00020 -0.00425 -0.00404 1.04644 D37 3.07671 -0.00020 0.00028 -0.00258 -0.00231 3.07439 D38 0.95901 0.00011 0.00005 -0.00260 -0.00254 0.95647 D39 3.08961 -0.00006 0.00062 -0.00029 0.00033 3.08994 D40 -1.16736 -0.00008 0.00069 0.00138 0.00206 -1.16529 Item Value Threshold Converged? Maximum Force 0.017166 0.002500 NO RMS Force 0.003047 0.001667 NO Maximum Displacement 0.553260 0.010000 NO RMS Displacement 0.145649 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.132661 0.000000 3 O 1.210085 6.139613 0.000000 4 C 1.529506 3.924621 2.423069 0.000000 5 O 6.218473 1.208599 7.246214 4.940568 0.000000 6 C 2.558503 2.576213 3.594901 1.540310 3.691290 7 C 3.920687 1.499274 4.899863 2.554402 2.405440 8 O 1.376090 5.321430 2.270482 2.426940 6.364024 9 N 2.485357 4.342566 2.795937 1.452764 5.296252 10 O 5.199141 1.390637 6.141604 4.277842 2.275079 11 H 2.100604 4.189117 2.995310 1.102937 5.029606 12 H 2.729143 2.865299 3.895503 2.160380 3.890611 13 H 2.834260 2.796723 3.667197 2.161684 4.001960 14 H 4.212087 2.097768 5.241658 2.828501 2.575655 15 H 4.209203 2.106083 4.992944 2.745779 2.843069 16 H 1.903142 6.247440 2.322125 3.246408 7.304933 17 H 2.618274 5.322671 2.570216 2.027254 6.238190 18 H 2.707310 4.502368 2.816273 2.025405 5.539836 19 H 6.142076 1.908132 7.088082 5.232203 2.314308 6 7 8 9 10 6 C 0.000000 7 C 1.535308 0.000000 8 O 2.900744 4.315675 0.000000 9 N 2.465068 2.967896 3.703836 0.000000 10 O 2.782929 2.410298 5.300129 4.743194 0.000000 11 H 2.148548 2.758968 2.687707 2.070385 4.810846 12 H 1.092671 2.170843 2.513766 3.397672 2.958728 13 H 1.096348 2.160775 3.255618 2.731424 2.497145 14 H 2.179566 1.094865 4.495334 3.359995 3.258950 15 H 2.161987 1.098196 4.898241 2.575945 2.948355 16 H 3.816681 5.262710 0.963247 4.383398 6.135231 17 H 3.348111 3.903036 3.927034 1.018156 5.752377 18 H 2.690172 3.329904 3.952105 1.019599 4.630603 19 H 3.729155 3.222516 6.171917 5.674634 0.962330 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 3.055206 1.757464 0.000000 14 H 2.583297 2.519864 3.075592 0.000000 15 H 3.040470 3.069907 2.529970 1.749295 0.000000 16 H 3.508874 3.430916 4.042869 5.454400 5.806134 17 H 2.370545 4.163578 3.647918 4.137707 3.502750 18 H 2.919861 3.663347 2.527842 3.975172 2.879757 19 H 5.722747 3.809308 3.438484 3.957145 3.714378 16 17 18 19 16 H 0.000000 17 H 4.456458 0.000000 18 H 4.546435 1.616854 0.000000 19 H 6.989612 6.688227 5.543345 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410417 -0.317779 -0.033903 2 6 0 2.715576 -0.057147 -0.055770 3 8 0 -3.395050 0.127186 0.510900 4 6 0 -1.158116 0.505181 -0.340282 5 8 0 3.762067 0.156038 -0.621564 6 6 0 0.146363 -0.235031 0.010397 7 6 0 1.394143 0.538094 -0.439600 8 8 0 -2.355337 -1.596503 -0.539330 9 7 0 -1.185222 1.823087 0.270385 10 8 0 2.639790 -0.864099 1.074255 11 1 0 -1.177127 0.647477 -1.433836 12 1 0 0.129371 -1.226225 -0.449142 13 1 0 0.188315 -0.389153 1.095047 14 1 0 1.404436 0.660847 -1.527513 15 1 0 1.359653 1.554081 -0.024130 16 1 0 -3.209981 -2.010297 -0.377457 17 1 0 -2.067117 2.276835 0.040136 18 1 0 -1.200816 1.714315 1.284045 19 1 0 3.532763 -1.170364 1.261014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8978276 0.5553537 0.5107643 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.0690040646 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.615196322 A.U. after 15 cycles Convg = 0.7133D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020263131 RMS 0.003577407 Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 8.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00229 0.00296 0.00766 0.01425 Eigenvalues --- 0.02027 0.03582 0.03872 0.03891 0.03955 Eigenvalues --- 0.04165 0.04551 0.04762 0.04852 0.05365 Eigenvalues --- 0.05479 0.06892 0.08213 0.10240 0.12132 Eigenvalues --- 0.13320 0.16000 0.16026 0.16054 0.17773 Eigenvalues --- 0.18378 0.19832 0.21936 0.22081 0.23893 Eigenvalues --- 0.25039 0.25879 0.27330 0.27735 0.28637 Eigenvalues --- 0.34090 0.34271 0.34326 0.34471 0.34498 Eigenvalues --- 0.34722 0.36324 0.38475 0.43993 0.44041 Eigenvalues --- 0.53512 0.77143 0.90034 0.94015 0.94384 Eigenvalues --- 1.024141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.35837 -0.35837 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11897276 RMS(Int)= 0.01610355 Iteration 2 RMS(Cart)= 0.01718531 RMS(Int)= 0.00049026 Iteration 3 RMS(Cart)= 0.00047832 RMS(Int)= 0.00017992 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28673 -0.00020 -0.00041 0.00171 0.00130 2.28803 R2 2.89035 0.00124 -0.00233 -0.00545 -0.00777 2.88258 R3 2.60043 -0.01553 0.00206 -0.02306 -0.02100 2.57944 R4 2.28392 -0.00054 -0.00045 0.00119 0.00074 2.28467 R5 2.83322 0.00614 -0.00260 0.00839 0.00579 2.83901 R6 2.62792 -0.02026 0.00419 -0.02593 -0.02173 2.60619 R7 2.91076 -0.00017 0.00150 0.00068 0.00218 2.91295 R8 2.74533 0.00330 -0.00375 0.00389 0.00014 2.74546 R9 2.08425 -0.00081 0.00107 -0.00118 -0.00011 2.08413 R10 2.90131 -0.00079 0.00029 -0.00205 -0.00176 2.89955 R11 2.06485 0.00073 -0.00014 0.00227 0.00213 2.06698 R12 2.07180 0.00026 0.00024 0.00103 0.00127 2.07307 R13 2.06900 0.00044 -0.00071 -0.00015 -0.00086 2.06813 R14 2.07529 -0.00037 0.00057 0.00008 0.00065 2.07594 R15 1.82027 0.01155 -0.00242 0.00690 0.00448 1.82475 R16 1.92404 0.00068 -0.00010 0.00168 0.00158 1.92562 R17 1.92676 0.00095 0.00002 0.00212 0.00214 1.92890 R18 1.81854 0.01205 -0.00232 0.00775 0.00543 1.82397 A1 2.16343 0.00435 0.00548 0.02201 0.02673 2.19017 A2 2.14079 -0.00072 -0.00028 -0.00291 -0.00396 2.13683 A3 1.97539 -0.00343 -0.00561 -0.01298 -0.01935 1.95603 A4 2.18130 0.00231 0.00204 0.00692 0.00896 2.19026 A5 2.12934 -0.00104 -0.00133 -0.00721 -0.00855 2.12079 A6 1.97184 -0.00125 -0.00081 0.00057 -0.00024 1.97160 A7 1.97059 -0.00181 -0.00761 -0.02471 -0.03235 1.93825 A8 1.96994 0.00015 0.00607 0.00270 0.00844 1.97838 A9 1.82752 0.00046 0.00019 0.01148 0.01133 1.83885 A10 1.93484 0.00092 0.00034 -0.00214 -0.00183 1.93301 A11 1.87793 0.00042 -0.00311 0.00232 -0.00077 1.87716 A12 1.87487 -0.00008 0.00443 0.01334 0.01762 1.89250 A13 1.96013 -0.00285 0.00056 -0.01150 -0.01094 1.94919 A14 1.90394 0.00080 -0.00057 0.00151 0.00094 1.90487 A15 1.90202 0.00087 -0.00055 0.00295 0.00240 1.90442 A16 1.92428 0.00085 0.00017 0.00228 0.00244 1.92672 A17 1.90674 0.00121 -0.00147 0.00443 0.00295 1.90969 A18 1.86413 -0.00077 0.00193 0.00095 0.00286 1.86700 A19 2.02791 -0.00018 -0.00155 -0.00386 -0.00542 2.02249 A20 1.86566 -0.00053 0.00146 -0.00119 0.00028 1.86594 A21 1.87353 0.00016 0.00084 0.00245 0.00326 1.87679 A22 1.93407 0.00067 0.00029 0.00288 0.00318 1.93724 A23 1.90653 0.00004 -0.00206 -0.00267 -0.00473 1.90179 A24 1.84678 -0.00020 0.00139 0.00304 0.00443 1.85120 A25 1.87753 -0.00492 -0.00001 -0.02063 -0.02065 1.85689 A26 1.90222 0.00087 0.00113 0.00623 0.00736 1.90958 A27 1.89801 0.00049 -0.00206 -0.00267 -0.00472 1.89329 A28 1.83291 -0.00055 -0.00402 -0.00642 -0.01044 1.82247 A29 1.86691 -0.00537 -0.00050 -0.02363 -0.02413 1.84278 D1 2.36669 -0.00146 -0.11267 -0.16565 -0.27847 2.08822 D2 0.15522 -0.00133 -0.11192 -0.14420 -0.25623 -0.10101 D3 -1.87864 -0.00159 -0.12027 -0.16844 -0.28896 -2.16761 D4 -0.86375 0.00088 -0.11833 -0.09012 -0.20826 -1.07201 D5 -3.07523 0.00101 -0.11758 -0.06867 -0.18602 3.02194 D6 1.17410 0.00074 -0.12593 -0.09291 -0.21876 0.95534 D7 0.00763 0.00071 0.00471 0.02993 0.03414 0.04177 D8 -3.04642 -0.00189 0.01001 -0.04594 -0.03541 -3.08184 D9 2.73995 -0.00034 -0.04687 -0.06606 -0.11293 2.62702 D10 0.57085 -0.00067 -0.04734 -0.06619 -0.11353 0.45732 D11 -1.40406 -0.00027 -0.04999 -0.07026 -0.12026 -1.52433 D12 -0.44136 -0.00003 -0.04984 -0.05841 -0.10823 -0.54959 D13 -2.61046 -0.00037 -0.05030 -0.05854 -0.10883 -2.71929 D14 1.69781 0.00003 -0.05295 -0.06261 -0.11556 1.58225 D15 -0.00135 0.00022 0.00087 0.00850 0.00936 0.00801 D16 -3.10457 -0.00016 0.00366 0.00075 0.00443 -3.10014 D17 3.03471 -0.00024 -0.01245 -0.07591 -0.08840 2.94631 D18 0.89596 0.00003 -0.01265 -0.07216 -0.08485 0.81111 D19 -1.13328 0.00003 -0.01433 -0.07577 -0.09014 -1.22342 D20 -1.01847 -0.00073 -0.01010 -0.09402 -0.10401 -1.12248 D21 3.12597 -0.00046 -0.01029 -0.09027 -0.10046 3.02551 D22 1.09672 -0.00046 -0.01197 -0.09388 -0.10575 0.99097 D23 1.02694 -0.00007 -0.00641 -0.07777 -0.08423 0.94270 D24 -1.11181 0.00021 -0.00660 -0.07401 -0.08068 -1.19249 D25 -3.14106 0.00020 -0.00828 -0.07763 -0.08597 3.05616 D26 -0.88678 -0.00090 0.00214 -0.04148 -0.03947 -0.92624 D27 1.10230 -0.00084 -0.00311 -0.04720 -0.05044 1.05185 D28 -3.11714 0.00066 0.00723 -0.00845 -0.00114 -3.11828 D29 -1.12806 0.00072 0.00197 -0.01417 -0.01212 -1.14019 D30 1.11877 -0.00031 0.00817 -0.01794 -0.00971 1.10906 D31 3.10784 -0.00025 0.00292 -0.02366 -0.02069 3.08716 D32 3.06895 0.00028 -0.00226 -0.00633 -0.00858 3.06037 D33 -1.08077 -0.00002 -0.00123 -0.00849 -0.00972 -1.09049 D34 0.94719 0.00016 -0.00061 -0.00472 -0.00534 0.94185 D35 -1.08703 -0.00005 -0.00248 -0.01069 -0.01316 -1.10019 D36 1.04644 -0.00035 -0.00145 -0.01285 -0.01430 1.03213 D37 3.07439 -0.00018 -0.00083 -0.00908 -0.00992 3.06447 D38 0.95647 0.00021 -0.00091 -0.00559 -0.00648 0.94999 D39 3.08994 -0.00009 0.00012 -0.00775 -0.00763 3.08231 D40 -1.16529 0.00009 0.00074 -0.00398 -0.00325 -1.16854 Item Value Threshold Converged? Maximum Force 0.020263 0.002500 NO RMS Force 0.003577 0.001667 NO Maximum Displacement 0.436740 0.010000 NO RMS Displacement 0.126168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.097410 0.000000 3 O 1.210773 6.040680 0.000000 4 C 1.525393 3.918384 2.436625 0.000000 5 O 6.156987 1.208993 7.155091 4.930059 0.000000 6 C 2.528302 2.573655 3.490576 1.541464 3.674308 7 C 3.885583 1.502340 4.848797 2.545180 2.414084 8 O 1.364979 5.326922 2.258707 2.398923 6.284162 9 N 2.488871 4.369698 2.828044 1.452836 5.368416 10 O 5.210263 1.379137 6.003765 4.282436 2.259796 11 H 2.105779 4.153695 3.103825 1.102877 4.976396 12 H 2.657315 2.869302 3.736346 2.162915 3.847874 13 H 2.844704 2.792433 3.518966 2.164968 3.995719 14 H 4.156338 2.100299 5.226275 2.823670 2.565028 15 H 4.195142 2.111428 4.985075 2.726894 2.897876 16 H 1.881356 6.225078 2.289158 3.218372 7.202251 17 H 2.647453 5.343308 2.711020 2.033001 6.300084 18 H 2.687515 4.566337 2.731951 2.023020 5.658229 19 H 6.148753 1.883838 6.945586 5.234511 2.272608 6 7 8 9 10 6 C 0.000000 7 C 1.534377 0.000000 8 O 2.940655 4.272487 0.000000 9 N 2.464537 3.013324 3.682872 0.000000 10 O 2.805980 2.403289 5.474280 4.695878 0.000000 11 H 2.148928 2.708286 2.570732 2.083338 4.809380 12 H 1.093797 2.172632 2.527525 3.396188 3.040029 13 H 1.097021 2.162624 3.427560 2.685470 2.498032 14 H 2.180686 1.094409 4.351899 3.443397 3.270818 15 H 2.157933 1.098540 4.864808 2.622099 2.891971 16 H 3.818833 5.207874 0.965618 4.359181 6.264888 17 H 3.352039 3.934960 3.885333 1.018992 5.710508 18 H 2.691505 3.414939 3.968510 1.020730 4.597024 19 H 3.744617 3.208817 6.338334 5.636673 0.965201 11 12 13 14 15 11 H 0.000000 12 H 2.521097 0.000000 13 H 3.056104 1.760777 0.000000 14 H 2.535101 2.519042 3.078080 0.000000 15 H 2.956916 3.069002 2.529444 1.752130 0.000000 16 H 3.434054 3.390228 4.156426 5.317293 5.770518 17 H 2.388070 4.168057 3.618547 4.204028 3.527697 18 H 2.927568 3.635911 2.482129 4.081482 3.006613 19 H 5.712739 3.871388 3.443739 3.952814 3.665183 16 17 18 19 16 H 0.000000 17 H 4.427099 0.000000 18 H 4.534667 1.611913 0.000000 19 H 7.114380 6.653387 5.526075 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390863 -0.328718 -0.001143 2 6 0 2.700574 -0.087455 -0.052601 3 8 0 -3.290205 0.066072 0.706880 4 6 0 -1.160792 0.478777 -0.403262 5 8 0 3.723382 -0.125011 -0.696120 6 6 0 0.133076 -0.205004 0.080951 7 6 0 1.380173 0.435103 -0.543007 8 8 0 -2.389343 -1.576050 -0.555517 9 7 0 -1.209345 1.861438 0.040161 10 8 0 2.660883 -0.500353 1.262679 11 1 0 -1.150920 0.466377 -1.506025 12 1 0 0.088758 -1.270280 -0.163211 13 1 0 0.192186 -0.129149 1.173748 14 1 0 1.376876 0.320551 -1.631400 15 1 0 1.360363 1.516564 -0.351072 16 1 0 -3.221336 -1.991107 -0.294877 17 1 0 -2.081339 2.286634 -0.271575 18 1 0 -1.271153 1.872456 1.058958 19 1 0 3.561236 -0.775590 1.475331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8247718 0.5544715 0.5227010 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.9421272156 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.616823162 A.U. after 15 cycles Convg = 0.6408D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012231798 RMS 0.002218341 Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 7.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00230 0.00353 0.00764 0.01423 Eigenvalues --- 0.02013 0.03652 0.03788 0.03916 0.03959 Eigenvalues --- 0.04027 0.04716 0.04755 0.04829 0.05361 Eigenvalues --- 0.05879 0.06735 0.08105 0.10184 0.12050 Eigenvalues --- 0.13273 0.15980 0.16030 0.16075 0.17610 Eigenvalues --- 0.18447 0.19669 0.21919 0.21944 0.23773 Eigenvalues --- 0.25092 0.26794 0.27344 0.27731 0.28614 Eigenvalues --- 0.33531 0.34257 0.34316 0.34378 0.34496 Eigenvalues --- 0.34786 0.36680 0.37744 0.43918 0.44013 Eigenvalues --- 0.46686 0.72230 0.77145 0.91721 0.94126 Eigenvalues --- 1.025641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34202 -0.77598 0.43395 Cosine: 0.893 > 0.840 Length: 1.146 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05197092 RMS(Int)= 0.00159865 Iteration 2 RMS(Cart)= 0.00177637 RMS(Int)= 0.00011008 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00011005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28803 -0.00007 0.00094 -0.00066 0.00028 2.28831 R2 2.88258 0.00286 0.00016 0.00510 0.00526 2.88784 R3 2.57944 -0.00570 -0.00967 -0.00763 -0.01730 2.56214 R4 2.28467 0.00090 0.00080 0.00072 0.00152 2.28618 R5 2.83901 0.00425 0.00513 0.00849 0.01362 2.85263 R6 2.60619 -0.01223 -0.01251 -0.01343 -0.02594 2.58025 R7 2.91295 0.00081 -0.00107 0.00714 0.00607 2.91901 R8 2.74546 0.00240 0.00459 0.00427 0.00886 2.75432 R9 2.08413 -0.00182 -0.00133 -0.00458 -0.00591 2.07822 R10 2.89955 -0.00001 -0.00095 0.00136 0.00041 2.89997 R11 2.06698 0.00028 0.00090 0.00037 0.00127 2.06825 R12 2.07307 -0.00034 0.00015 -0.00085 -0.00071 2.07236 R13 2.06813 0.00039 0.00056 0.00046 0.00102 2.06916 R14 2.07594 -0.00026 -0.00047 -0.00069 -0.00116 2.07478 R15 1.82475 0.00970 0.00446 0.00954 0.01401 1.83876 R16 1.92562 0.00023 0.00066 0.00043 0.00109 1.92671 R17 1.92890 0.00011 0.00071 0.00022 0.00093 1.92983 R18 1.82397 0.00979 0.00467 0.00968 0.01434 1.83831 A1 2.19017 -0.00095 0.00251 -0.00058 0.00146 2.19163 A2 2.13683 0.00061 -0.00102 -0.00024 -0.00172 2.13511 A3 1.95603 0.00034 0.00017 0.00069 0.00040 1.95644 A4 2.19026 0.00014 0.00059 0.00198 0.00256 2.19283 A5 2.12079 0.00144 -0.00131 0.00276 0.00143 2.12222 A6 1.97160 -0.00158 0.00089 -0.00468 -0.00379 1.96780 A7 1.93825 -0.00004 -0.00185 -0.00953 -0.01146 1.92678 A8 1.97838 -0.00031 -0.00447 -0.00021 -0.00480 1.97358 A9 1.83885 0.00076 0.00365 0.01483 0.01884 1.85769 A10 1.93301 -0.00029 -0.00104 -0.00516 -0.00647 1.92654 A11 1.87716 0.00030 0.00350 0.00419 0.00783 1.88499 A12 1.89250 -0.00034 0.00066 -0.00265 -0.00189 1.89060 A13 1.94919 -0.00127 -0.00442 -0.00270 -0.00712 1.94207 A14 1.90487 0.00062 0.00101 0.00313 0.00414 1.90901 A15 1.90442 0.00007 0.00149 -0.00273 -0.00122 1.90320 A16 1.92672 0.00033 0.00062 0.00033 0.00095 1.92767 A17 1.90969 0.00062 0.00279 0.00267 0.00546 1.91515 A18 1.86700 -0.00034 -0.00135 -0.00065 -0.00201 1.86499 A19 2.02249 -0.00018 0.00003 -0.00348 -0.00345 2.01904 A20 1.86594 -0.00034 -0.00168 -0.00177 -0.00344 1.86250 A21 1.87679 0.00007 0.00010 0.00027 0.00038 1.87717 A22 1.93724 0.00043 0.00074 0.00432 0.00505 1.94229 A23 1.90179 -0.00011 0.00088 -0.00328 -0.00240 1.89939 A24 1.85120 0.00014 -0.00016 0.00461 0.00445 1.85566 A25 1.85689 -0.00042 -0.00704 0.00151 -0.00553 1.85135 A26 1.90958 0.00015 0.00114 0.00328 0.00442 1.91400 A27 1.89329 0.00014 0.00088 0.00001 0.00088 1.89417 A28 1.82247 0.00038 0.00130 0.00426 0.00555 1.82802 A29 1.84278 -0.00091 -0.00765 -0.00256 -0.01020 1.83258 D1 2.08822 -0.00057 0.04119 -0.14043 -0.09920 1.98903 D2 -0.10101 0.00010 0.04788 -0.12570 -0.07796 -0.17897 D3 -2.16761 0.00019 0.04680 -0.13184 -0.08510 -2.25271 D4 -1.07201 -0.00046 0.07205 -0.14803 -0.07582 -1.14783 D5 3.02194 0.00021 0.07875 -0.13330 -0.05459 2.96735 D6 0.95534 0.00030 0.07767 -0.13943 -0.06172 0.89362 D7 0.04177 -0.00104 0.00597 -0.02523 -0.01943 0.02234 D8 -3.08184 -0.00113 -0.02424 -0.01790 -0.04197 -3.12381 D9 2.62702 -0.00015 0.01813 -0.06818 -0.05005 2.57697 D10 0.45732 -0.00032 0.01849 -0.07001 -0.05154 0.40578 D11 -1.52433 -0.00036 0.01940 -0.07459 -0.05520 -1.57952 D12 -0.54959 -0.00003 0.02333 -0.06605 -0.04271 -0.59230 D13 -2.71929 -0.00021 0.02368 -0.06789 -0.04421 -2.76349 D14 1.58225 -0.00024 0.02459 -0.07247 -0.04786 1.53439 D15 0.00801 -0.00007 0.00215 0.00095 0.00307 0.01108 D16 -3.10014 -0.00015 -0.00292 -0.00107 -0.00396 -3.10410 D17 2.94631 0.00083 -0.01516 0.09278 0.07755 3.02386 D18 0.81111 0.00083 -0.01371 0.09200 0.07823 0.88934 D19 -1.22342 0.00084 -0.01348 0.09255 0.07900 -1.14442 D20 -1.12248 0.00017 -0.02335 0.08129 0.05795 -1.06453 D21 3.02551 0.00016 -0.02190 0.08051 0.05863 3.08414 D22 0.99097 0.00017 -0.02167 0.08106 0.05940 1.05038 D23 0.94270 -0.00023 -0.02105 0.07770 0.05669 0.99940 D24 -1.19249 -0.00023 -0.01960 0.07692 0.05737 -1.13512 D25 3.05616 -0.00022 -0.01938 0.07747 0.05814 3.11430 D26 -0.92624 -0.00098 -0.01609 -0.05974 -0.07576 -1.00200 D27 1.05185 -0.00039 -0.01349 -0.05302 -0.06644 0.98542 D28 -3.11828 -0.00045 -0.00914 -0.04270 -0.05186 3.11305 D29 -1.14019 0.00014 -0.00654 -0.03599 -0.04253 -1.18272 D30 1.10906 -0.00044 -0.01322 -0.04322 -0.05650 1.05257 D31 3.08716 0.00015 -0.01061 -0.03650 -0.04717 3.03999 D32 3.06037 -0.00013 -0.00020 -0.00866 -0.00887 3.05151 D33 -1.09049 -0.00037 -0.00184 -0.01016 -0.01201 -1.10249 D34 0.94185 -0.00002 -0.00109 -0.00403 -0.00512 0.93672 D35 -1.10019 0.00003 -0.00150 -0.00629 -0.00779 -1.10798 D36 1.03213 -0.00021 -0.00314 -0.00779 -0.01093 1.02120 D37 3.06447 0.00014 -0.00239 -0.00166 -0.00404 3.06042 D38 0.94999 0.00018 -0.00111 -0.00527 -0.00638 0.94361 D39 3.08231 -0.00005 -0.00275 -0.00677 -0.00952 3.07279 D40 -1.16854 0.00030 -0.00201 -0.00065 -0.00264 -1.17118 Item Value Threshold Converged? Maximum Force 0.012232 0.002500 NO RMS Force 0.002218 0.001667 NO Maximum Displacement 0.195591 0.010000 NO RMS Displacement 0.052065 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.098856 0.000000 3 O 1.210921 5.984272 0.000000 4 C 1.528178 3.921922 2.440203 0.000000 5 O 6.160626 1.209795 7.107922 4.931069 0.000000 6 C 2.523234 2.577134 3.450038 1.544675 3.669950 7 C 3.886266 1.509545 4.807459 2.541852 2.422928 8 O 1.355824 5.394211 2.249613 2.394225 6.349844 9 N 2.491158 4.338013 2.833868 1.457523 5.337680 10 O 5.197640 1.365408 5.914567 4.281797 2.249170 11 H 2.120354 4.183650 3.140576 1.099748 5.004292 12 H 2.685168 2.875326 3.736683 2.169279 3.831812 13 H 2.797841 2.795821 3.415039 2.166610 3.996229 14 H 4.190568 2.104360 5.234657 2.828357 2.563092 15 H 4.171695 2.117523 4.914746 2.716376 2.925847 16 H 1.875001 6.269685 2.274702 3.219750 7.251806 17 H 2.683746 5.305581 2.797423 2.040591 6.257527 18 H 2.660682 4.552717 2.668657 2.028113 5.647197 19 H 6.142410 1.870341 6.861376 5.239329 2.252839 6 7 8 9 10 6 C 0.000000 7 C 1.534596 0.000000 8 O 2.969793 4.324241 0.000000 9 N 2.465492 2.970524 3.674718 0.000000 10 O 2.812912 2.395202 5.538323 4.663118 0.000000 11 H 2.155332 2.735164 2.559241 2.083669 4.827943 12 H 1.094470 2.174016 2.597776 3.403481 3.071354 13 H 1.096646 2.166536 3.414755 2.709550 2.501919 14 H 2.184911 1.094951 4.435811 3.396588 3.267047 15 H 2.155897 1.097924 4.886654 2.560394 2.862843 16 H 3.828968 5.246298 0.973030 4.355046 6.292727 17 H 3.356592 3.885340 3.883600 1.019569 5.679602 18 H 2.712119 3.389301 3.951433 1.021224 4.583385 19 H 3.753756 3.206107 6.409849 5.611556 0.972791 11 12 13 14 15 11 H 0.000000 12 H 2.510100 0.000000 13 H 3.060146 1.759705 0.000000 14 H 2.572179 2.521134 3.083571 0.000000 15 H 2.990497 3.068317 2.532670 1.755002 0.000000 16 H 3.448750 3.443541 4.105880 5.403913 5.776994 17 H 2.371824 4.181997 3.649857 4.142994 3.455601 18 H 2.926821 3.671126 2.529093 4.053148 2.949587 19 H 5.735501 3.898014 3.452726 3.948991 3.648598 16 17 18 19 16 H 0.000000 17 H 4.447455 0.000000 18 H 4.501475 1.616222 0.000000 19 H 7.149493 6.628406 5.522487 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393130 -0.316471 0.004494 2 6 0 2.700599 -0.092223 -0.039949 3 8 0 -3.221785 0.054283 0.805870 4 6 0 -1.160387 0.475124 -0.430302 5 8 0 3.726656 -0.133249 -0.679580 6 6 0 0.128649 -0.236847 0.036070 7 6 0 1.379352 0.448562 -0.530445 8 8 0 -2.469239 -1.521381 -0.612480 9 7 0 -1.174549 1.856075 0.035690 10 8 0 2.647593 -0.520482 1.255475 11 1 0 -1.166411 0.481238 -1.530016 12 1 0 0.095372 -1.286609 -0.271756 13 1 0 0.165911 -0.227871 1.132046 14 1 0 1.402531 0.392572 -1.623717 15 1 0 1.343868 1.516211 -0.276860 16 1 0 -3.285710 -1.939300 -0.287663 17 1 0 -2.016129 2.323076 -0.300722 18 1 0 -1.267251 1.854450 1.052697 19 1 0 3.553364 -0.808529 1.462673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8188985 0.5543867 0.5253957 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.2760162966 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.617696788 A.U. after 12 cycles Convg = 0.8907D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002995715 RMS 0.000781684 Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00230 0.00363 0.00649 0.01396 Eigenvalues --- 0.02024 0.03580 0.03709 0.03946 0.03954 Eigenvalues --- 0.04079 0.04658 0.04803 0.04881 0.05351 Eigenvalues --- 0.05712 0.06681 0.08042 0.10161 0.12035 Eigenvalues --- 0.13257 0.16014 0.16042 0.16078 0.17500 Eigenvalues --- 0.18445 0.19440 0.21846 0.22347 0.23830 Eigenvalues --- 0.25131 0.26073 0.27291 0.27750 0.28830 Eigenvalues --- 0.33999 0.34240 0.34294 0.34340 0.34486 Eigenvalues --- 0.35199 0.35852 0.37787 0.44002 0.44097 Eigenvalues --- 0.48481 0.67002 0.77145 0.91324 0.94112 Eigenvalues --- 1.024301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.41034 -0.40690 0.11453 -0.11796 Cosine: 0.974 > 0.710 Length: 1.044 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05690727 RMS(Int)= 0.00315230 Iteration 2 RMS(Cart)= 0.00329312 RMS(Int)= 0.00004377 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00004279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28831 0.00111 -0.00002 0.00106 0.00104 2.28935 R2 2.88784 0.00112 0.00137 0.00165 0.00301 2.89085 R3 2.56214 0.00076 -0.00649 -0.00059 -0.00708 2.55505 R4 2.28618 0.00136 0.00048 0.00134 0.00181 2.28800 R5 2.85263 0.00100 0.00475 0.00189 0.00664 2.85927 R6 2.58025 -0.00287 -0.00934 -0.00493 -0.01428 2.56597 R7 2.91901 -0.00014 0.00299 -0.00066 0.00233 2.92134 R8 2.75432 -0.00009 0.00240 -0.00174 0.00066 2.75497 R9 2.07822 -0.00076 -0.00208 -0.00253 -0.00461 2.07361 R10 2.89997 -0.00024 0.00026 -0.00135 -0.00109 2.89887 R11 2.06825 0.00014 0.00048 0.00065 0.00113 2.06938 R12 2.07236 -0.00015 -0.00021 -0.00047 -0.00067 2.07169 R13 2.06916 -0.00015 0.00018 -0.00101 -0.00083 2.06833 R14 2.07478 -0.00019 -0.00029 -0.00048 -0.00077 2.07400 R15 1.83876 0.00291 0.00497 0.00248 0.00745 1.84621 R16 1.92671 -0.00046 0.00042 -0.00133 -0.00091 1.92580 R17 1.92983 -0.00044 0.00040 -0.00125 -0.00086 1.92897 R18 1.83831 0.00300 0.00514 0.00270 0.00784 1.84615 A1 2.19163 -0.00206 0.00250 -0.00745 -0.00495 2.18668 A2 2.13511 0.00193 -0.00081 0.00866 0.00785 2.14296 A3 1.95644 0.00013 -0.00175 -0.00120 -0.00295 1.95349 A4 2.19283 -0.00121 0.00176 -0.00491 -0.00319 2.18963 A5 2.12222 0.00153 0.00012 0.00535 0.00543 2.12765 A6 1.96780 -0.00032 -0.00182 -0.00089 -0.00275 1.96505 A7 1.92678 -0.00061 -0.00732 -0.01026 -0.01763 1.90915 A8 1.97358 -0.00028 0.00006 -0.00244 -0.00263 1.97095 A9 1.85769 0.00054 0.00783 0.00849 0.01627 1.87395 A10 1.92654 0.00056 -0.00255 0.00133 -0.00135 1.92519 A11 1.88499 0.00001 0.00219 0.00108 0.00337 1.88835 A12 1.89060 -0.00020 0.00074 0.00250 0.00318 1.89379 A13 1.94207 0.00068 -0.00277 0.00346 0.00068 1.94275 A14 1.90901 -0.00047 0.00151 -0.00616 -0.00464 1.90436 A15 1.90320 -0.00020 -0.00067 -0.00031 -0.00099 1.90222 A16 1.92767 -0.00005 0.00045 0.00035 0.00080 1.92847 A17 1.91515 -0.00016 0.00176 0.00048 0.00224 1.91739 A18 1.86499 0.00017 -0.00018 0.00209 0.00190 1.86689 A19 2.01904 -0.00057 -0.00195 -0.00467 -0.00663 2.01241 A20 1.86250 0.00022 -0.00093 0.00111 0.00017 1.86268 A21 1.87717 0.00026 0.00045 0.00302 0.00343 1.88061 A22 1.94229 0.00002 0.00218 -0.00152 0.00066 1.94295 A23 1.89939 0.00008 -0.00168 -0.00041 -0.00210 1.89730 A24 1.85566 0.00004 0.00230 0.00329 0.00558 1.86124 A25 1.85135 0.00076 -0.00235 0.00361 0.00126 1.85262 A26 1.91400 -0.00044 0.00221 -0.00309 -0.00088 1.91312 A27 1.89417 -0.00026 -0.00033 -0.00318 -0.00351 1.89066 A28 1.82802 0.00034 0.00092 0.00100 0.00191 1.82993 A29 1.83258 0.00156 -0.00443 0.01029 0.00586 1.83844 D1 1.98903 0.00014 -0.07874 -0.05897 -0.13764 1.85138 D2 -0.17897 0.00008 -0.06971 -0.05103 -0.12073 -0.29971 D3 -2.25271 0.00013 -0.07550 -0.05821 -0.13379 -2.38650 D4 -1.14783 -0.00013 -0.07077 -0.06042 -0.13111 -1.27894 D5 2.96735 -0.00018 -0.06174 -0.05247 -0.11420 2.85315 D6 0.89362 -0.00013 -0.06753 -0.05966 -0.12726 0.76636 D7 0.02234 -0.00080 -0.00630 -0.02094 -0.02726 -0.00492 D8 -3.12381 -0.00056 -0.01405 -0.01960 -0.03364 3.12574 D9 2.57697 -0.00011 -0.03635 -0.03447 -0.07083 2.50614 D10 0.40578 0.00009 -0.03712 -0.03012 -0.06725 0.33852 D11 -1.57952 -0.00019 -0.03951 -0.03584 -0.07537 -1.65490 D12 -0.59230 -0.00036 -0.03430 -0.05276 -0.08704 -0.67934 D13 -2.76349 -0.00016 -0.03507 -0.04841 -0.08347 -2.84696 D14 1.53439 -0.00043 -0.03746 -0.05413 -0.09159 1.44280 D15 0.01108 -0.00024 0.00158 -0.01099 -0.00944 0.00164 D16 -3.10410 0.00004 -0.00040 0.00664 0.00626 -3.09784 D17 3.02386 0.00023 0.02742 -0.01141 0.01597 3.03983 D18 0.88934 0.00016 0.02765 -0.00993 0.01767 0.90701 D19 -1.14442 0.00033 0.02739 -0.00881 0.01854 -1.12588 D20 -1.06453 -0.00018 0.02010 -0.02104 -0.00087 -1.06540 D21 3.08414 -0.00024 0.02033 -0.01956 0.00083 3.08497 D22 1.05038 -0.00007 0.02007 -0.01843 0.00171 1.05208 D23 0.99940 -0.00009 0.02086 -0.01662 0.00422 1.00362 D24 -1.13512 -0.00016 0.02109 -0.01515 0.00592 -1.12920 D25 3.11430 0.00001 0.02084 -0.01402 0.00680 3.12110 D26 -1.00200 -0.00063 -0.03052 -0.06142 -0.09197 -1.09398 D27 0.98542 -0.00061 -0.02846 -0.06357 -0.09206 0.89335 D28 3.11305 -0.00005 -0.01890 -0.04714 -0.06601 3.04703 D29 -1.18272 -0.00002 -0.01684 -0.04929 -0.06610 -1.24882 D30 1.05257 -0.00026 -0.02053 -0.05070 -0.07122 0.98134 D31 3.03999 -0.00024 -0.01847 -0.05285 -0.07131 2.96867 D32 3.05151 0.00013 -0.00441 0.00698 0.00258 3.05408 D33 -1.10249 0.00001 -0.00537 0.00369 -0.00167 -1.10417 D34 0.93672 0.00012 -0.00232 0.00657 0.00424 0.94096 D35 -1.10798 -0.00003 -0.00406 0.00175 -0.00230 -1.11028 D36 1.02120 -0.00015 -0.00501 -0.00154 -0.00655 1.01465 D37 3.06042 -0.00005 -0.00197 0.00134 -0.00064 3.05978 D38 0.94361 0.00005 -0.00294 0.00480 0.00188 0.94548 D39 3.07279 -0.00007 -0.00389 0.00152 -0.00237 3.07042 D40 -1.17118 0.00003 -0.00085 0.00440 0.00354 -1.16764 Item Value Threshold Converged? Maximum Force 0.002996 0.002500 NO RMS Force 0.000782 0.001667 YES Maximum Displacement 0.298616 0.010000 NO RMS Displacement 0.056875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.083531 0.000000 3 O 1.211473 5.900501 0.000000 4 C 1.529771 3.923249 2.439071 0.000000 5 O 6.131601 1.210755 7.023439 4.923944 0.000000 6 C 2.509982 2.574221 3.380203 1.545908 3.652454 7 C 3.878965 1.513061 4.755395 2.542989 2.425007 8 O 1.352075 5.451171 2.251571 2.390199 6.372252 9 N 2.490618 4.341402 2.840739 1.457870 5.352173 10 O 5.198216 1.357854 5.811088 4.289891 2.246662 11 H 2.132264 4.190191 3.181545 1.097308 4.998401 12 H 2.670584 2.872410 3.665058 2.167385 3.794668 13 H 2.771176 2.793107 3.296818 2.166699 3.986858 14 H 4.192908 2.107220 5.215291 2.830509 2.554187 15 H 4.164154 2.122843 4.869506 2.717205 2.956514 16 H 1.875448 6.294375 2.281141 3.221150 7.244954 17 H 2.721282 5.290836 2.910143 2.039937 6.246149 18 H 2.617650 4.607360 2.581513 2.025640 5.716101 19 H 6.139972 1.870777 6.751949 5.249667 2.257743 6 7 8 9 10 6 C 0.000000 7 C 1.534017 0.000000 8 O 3.022994 4.363279 0.000000 9 N 2.465643 2.971261 3.657674 0.000000 10 O 2.833261 2.389871 5.658817 4.639856 0.000000 11 H 2.157142 2.740711 2.521411 2.084463 4.843761 12 H 1.095070 2.174538 2.669943 3.402181 3.127927 13 H 1.096289 2.167395 3.480048 2.709195 2.514382 14 H 2.184536 1.094511 4.459784 3.399190 3.272012 15 H 2.153537 1.097516 4.910498 2.560909 2.818352 16 H 3.852227 5.266502 0.976973 4.347812 6.371531 17 H 3.354626 3.862972 3.855831 1.019088 5.653118 18 H 2.740890 3.435117 3.925251 1.020770 4.608372 19 H 3.771014 3.209001 6.527926 5.598198 0.976942 11 12 13 14 15 11 H 0.000000 12 H 2.506934 0.000000 13 H 3.059946 1.761139 0.000000 14 H 2.580607 2.519627 3.083875 0.000000 15 H 2.997551 3.067335 2.530465 1.757985 0.000000 16 H 3.439046 3.473923 4.129570 5.421573 5.789191 17 H 2.347048 4.179123 3.662282 4.110723 3.429613 18 H 2.921118 3.689947 2.563843 4.091209 3.001238 19 H 5.754195 3.942698 3.462235 3.959859 3.622801 16 17 18 19 16 H 0.000000 17 H 4.454999 0.000000 18 H 4.464141 1.616669 0.000000 19 H 7.223370 6.609798 5.558470 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383237 -0.318387 0.038031 2 6 0 2.695602 -0.112366 -0.034336 3 8 0 -3.124476 0.049046 0.923030 4 6 0 -1.162491 0.451651 -0.468943 5 8 0 3.705099 -0.258570 -0.686616 6 6 0 0.125411 -0.236577 0.038484 7 6 0 1.378533 0.413800 -0.561435 8 8 0 -2.546228 -1.491917 -0.613405 9 7 0 -1.173790 1.855819 -0.077065 10 8 0 2.659499 -0.366961 1.298947 11 1 0 -1.171850 0.395797 -1.564788 12 1 0 0.086992 -1.301094 -0.215494 13 1 0 0.158421 -0.169658 1.132230 14 1 0 1.405481 0.297064 -1.649369 15 1 0 1.345173 1.492491 -0.361803 16 1 0 -3.332101 -1.915863 -0.216983 17 1 0 -1.980508 2.320250 -0.491854 18 1 0 -1.331925 1.906710 0.930096 19 1 0 3.562780 -0.657937 1.530963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7777135 0.5540069 0.5305857 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.4097185586 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618001306 A.U. after 13 cycles Convg = 0.4240D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002835467 RMS 0.000514150 Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00230 0.00357 0.00486 0.01352 Eigenvalues --- 0.02277 0.03474 0.03711 0.03952 0.03994 Eigenvalues --- 0.04116 0.04683 0.04814 0.04976 0.05366 Eigenvalues --- 0.05789 0.06617 0.08055 0.10078 0.12041 Eigenvalues --- 0.13219 0.16007 0.16029 0.16083 0.17253 Eigenvalues --- 0.18013 0.19206 0.21671 0.22054 0.23932 Eigenvalues --- 0.25169 0.25651 0.27325 0.27733 0.29037 Eigenvalues --- 0.34156 0.34240 0.34293 0.34329 0.34486 Eigenvalues --- 0.34761 0.35854 0.38156 0.44009 0.44119 Eigenvalues --- 0.51477 0.71396 0.77189 0.90813 0.94115 Eigenvalues --- 1.015201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20820 -0.21922 -0.05233 -0.06839 0.13173 Cosine: 0.837 > 0.670 Length: 1.237 GDIIS step was calculated using 5 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01897186 RMS(Int)= 0.00037970 Iteration 2 RMS(Cart)= 0.00041534 RMS(Int)= 0.00004930 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28935 0.00052 0.00028 0.00040 0.00068 2.29003 R2 2.89085 0.00034 0.00192 0.00160 0.00352 2.89436 R3 2.55505 0.00284 -0.00071 0.00193 0.00122 2.55627 R4 2.28800 0.00069 0.00048 0.00061 0.00109 2.28909 R5 2.85927 -0.00055 0.00182 -0.00021 0.00161 2.86088 R6 2.56597 0.00174 -0.00285 0.00001 -0.00285 2.56313 R7 2.92134 0.00004 -0.00027 0.00023 -0.00004 2.92130 R8 2.75497 0.00032 0.00141 0.00073 0.00214 2.75712 R9 2.07361 -0.00009 -0.00128 -0.00034 -0.00162 2.07199 R10 2.89887 0.00012 -0.00023 -0.00008 -0.00030 2.89857 R11 2.06938 0.00024 0.00014 0.00099 0.00113 2.07051 R12 2.07169 -0.00004 -0.00030 -0.00005 -0.00036 2.07133 R13 2.06833 -0.00007 0.00013 -0.00037 -0.00024 2.06808 R14 2.07400 -0.00010 -0.00040 -0.00033 -0.00073 2.07328 R15 1.84621 -0.00043 0.00200 0.00056 0.00257 1.84878 R16 1.92580 0.00001 -0.00026 0.00003 -0.00023 1.92556 R17 1.92897 0.00005 -0.00033 0.00021 -0.00012 1.92885 R18 1.84615 -0.00081 0.00198 0.00005 0.00204 1.84819 A1 2.18668 -0.00148 -0.00475 -0.00458 -0.00931 2.17737 A2 2.14296 0.00031 0.00201 0.00105 0.00308 2.14604 A3 1.95349 0.00117 0.00267 0.00346 0.00616 1.95965 A4 2.18963 -0.00046 -0.00201 -0.00035 -0.00253 2.18710 A5 2.12765 0.00066 0.00215 0.00292 0.00489 2.13254 A6 1.96505 -0.00017 -0.00022 -0.00117 -0.00156 1.96349 A7 1.90915 -0.00015 0.00130 -0.00497 -0.00371 1.90544 A8 1.97095 -0.00020 -0.00326 -0.00116 -0.00428 1.96667 A9 1.87395 0.00010 0.00239 0.00159 0.00413 1.87809 A10 1.92519 0.00028 -0.00022 0.00178 0.00151 1.92670 A11 1.88835 -0.00001 0.00181 0.00109 0.00286 1.89121 A12 1.89379 -0.00001 -0.00206 0.00185 -0.00011 1.89367 A13 1.94275 0.00076 0.00071 0.00250 0.00321 1.94596 A14 1.90436 -0.00019 -0.00086 -0.00014 -0.00100 1.90336 A15 1.90222 -0.00028 -0.00014 -0.00169 -0.00183 1.90039 A16 1.92847 -0.00027 -0.00006 -0.00057 -0.00063 1.92784 A17 1.91739 -0.00024 0.00076 -0.00110 -0.00033 1.91706 A18 1.86689 0.00019 -0.00047 0.00091 0.00044 1.86733 A19 2.01241 -0.00030 -0.00043 -0.00292 -0.00335 2.00906 A20 1.86268 0.00022 -0.00048 0.00139 0.00090 1.86358 A21 1.88061 0.00004 0.00020 -0.00042 -0.00021 1.88040 A22 1.94295 -0.00009 -0.00023 -0.00039 -0.00062 1.94233 A23 1.89730 0.00001 0.00065 -0.00109 -0.00044 1.89686 A24 1.86124 0.00016 0.00032 0.00402 0.00435 1.86559 A25 1.85262 0.00109 0.00164 0.00343 0.00506 1.85768 A26 1.91312 -0.00010 -0.00112 0.00026 -0.00086 1.91226 A27 1.89066 -0.00012 0.00032 -0.00105 -0.00074 1.88992 A28 1.82993 0.00026 0.00248 0.00260 0.00507 1.83499 A29 1.83844 0.00105 0.00304 0.00309 0.00614 1.84457 D1 1.85138 0.00004 0.03149 -0.03660 -0.00509 1.84630 D2 -0.29971 -0.00007 0.03309 -0.03442 -0.00136 -0.30107 D3 -2.38650 0.00000 0.03560 -0.03707 -0.00138 -2.38788 D4 -1.27894 0.00026 0.03022 -0.02956 0.00063 -1.27831 D5 2.85315 0.00015 0.03183 -0.02737 0.00436 2.85751 D6 0.76636 0.00023 0.03433 -0.03003 0.00433 0.77069 D7 -0.00492 -0.00020 -0.00936 -0.00704 -0.01630 -0.02122 D8 3.12574 -0.00043 -0.00798 -0.01392 -0.02200 3.10374 D9 2.50614 -0.00046 0.01019 -0.04823 -0.03803 2.46811 D10 0.33852 -0.00030 0.01116 -0.04680 -0.03563 0.30289 D11 -1.65490 -0.00061 0.01091 -0.05191 -0.04098 -1.69588 D12 -0.67934 0.00018 0.00752 -0.01216 -0.00465 -0.68400 D13 -2.84696 0.00033 0.00849 -0.01073 -0.00225 -2.84921 D14 1.44280 0.00003 0.00824 -0.01584 -0.00760 1.43520 D15 0.00164 0.00020 -0.00291 0.01504 0.01218 0.01381 D16 -3.09784 -0.00038 -0.00028 -0.01948 -0.01980 -3.11764 D17 3.03983 0.00007 0.01265 -0.00889 0.00377 3.04360 D18 0.90701 0.00004 0.01284 -0.00972 0.00315 0.91016 D19 -1.12588 0.00007 0.01397 -0.00979 0.00420 -1.12168 D20 -1.06540 -0.00010 0.00948 -0.01261 -0.00318 -1.06858 D21 3.08497 -0.00013 0.00967 -0.01343 -0.00381 3.08116 D22 1.05208 -0.00010 0.01080 -0.01350 -0.00275 1.04933 D23 1.00362 0.00004 0.00794 -0.00869 -0.00072 1.00290 D24 -1.12920 0.00001 0.00814 -0.00951 -0.00135 -1.13055 D25 3.12110 0.00004 0.00926 -0.00958 -0.00030 3.12080 D26 -1.09398 -0.00035 -0.01660 -0.04360 -0.06014 -1.15412 D27 0.89335 -0.00016 -0.01410 -0.04096 -0.05500 0.83835 D28 3.04703 -0.00022 -0.01576 -0.03762 -0.05342 2.99361 D29 -1.24882 -0.00003 -0.01325 -0.03498 -0.04827 -1.29710 D30 0.98134 -0.00036 -0.01660 -0.04109 -0.05770 0.92364 D31 2.96867 -0.00017 -0.01409 -0.03845 -0.05255 2.91612 D32 3.05408 -0.00008 0.00201 -0.00154 0.00046 3.05454 D33 -1.10417 -0.00008 0.00085 -0.00219 -0.00134 -1.10551 D34 0.94096 0.00006 0.00150 0.00182 0.00333 0.94429 D35 -1.11028 0.00001 0.00135 -0.00042 0.00092 -1.10936 D36 1.01465 0.00001 0.00020 -0.00108 -0.00088 1.01377 D37 3.05978 0.00015 0.00084 0.00294 0.00379 3.06358 D38 0.94548 -0.00006 0.00121 -0.00032 0.00088 0.94636 D39 3.07042 -0.00006 0.00005 -0.00097 -0.00093 3.06949 D40 -1.16764 0.00008 0.00070 0.00304 0.00375 -1.16389 Item Value Threshold Converged? Maximum Force 0.002835 0.002500 NO RMS Force 0.000514 0.001667 YES Maximum Displacement 0.080418 0.010000 NO RMS Displacement 0.018966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.079848 0.000000 3 O 1.211832 5.887292 0.000000 4 C 1.531632 3.924210 2.435275 0.000000 5 O 6.118794 1.211334 7.004821 4.919884 0.000000 6 C 2.508174 2.572066 3.371650 1.545885 3.641515 7 C 3.880247 1.513912 4.748090 2.545623 2.424724 8 O 1.352720 5.452487 2.254339 2.397235 6.357744 9 N 2.489579 4.348528 2.828416 1.459003 5.365320 10 O 5.188145 1.356348 5.789645 4.286238 2.248852 11 H 2.136360 4.195259 3.181879 1.096451 4.996662 12 H 2.668058 2.868747 3.659462 2.167064 3.771600 13 H 2.764658 2.789890 3.281036 2.165189 3.979012 14 H 4.196922 2.108542 5.212734 2.833836 2.549206 15 H 4.167151 2.123147 4.861867 2.721599 2.970007 16 H 1.880409 6.285567 2.290277 3.229898 7.220196 17 H 2.745312 5.281413 2.942766 2.040258 6.236993 18 H 2.592462 4.652745 2.530729 2.026071 5.768095 19 H 6.124695 1.874436 6.725353 5.245818 2.267590 6 7 8 9 10 6 C 0.000000 7 C 1.533857 0.000000 8 O 3.026315 4.371285 0.000000 9 N 2.467839 2.978773 3.662091 0.000000 10 O 2.829250 2.388135 5.652713 4.639615 0.000000 11 H 2.158625 2.746024 2.535351 2.084721 4.843942 12 H 1.095666 2.174387 2.671378 3.404079 3.124630 13 H 1.096101 2.166873 3.476374 2.708532 2.508785 14 H 2.183852 1.094382 4.472117 3.408229 3.271037 15 H 2.152785 1.097131 4.920095 2.571278 2.812828 16 H 3.849165 5.269066 0.978331 4.354414 6.351547 17 H 3.353186 3.849932 3.875236 1.018965 5.647477 18 H 2.766281 3.475807 3.906832 1.020706 4.648653 19 H 3.764460 3.211950 6.512847 5.603169 0.978019 11 12 13 14 15 11 H 0.000000 12 H 2.508893 0.000000 13 H 3.059579 1.761753 0.000000 14 H 2.587877 2.518320 3.082971 0.000000 15 H 3.004355 3.066963 2.527915 1.760414 0.000000 16 H 3.458224 3.467145 4.115820 5.431489 5.794936 17 H 2.326715 4.178286 3.670386 4.090248 3.417073 18 H 2.917124 3.707637 2.592398 4.125490 3.048880 19 H 5.755175 3.930876 3.453100 3.963257 3.627749 16 17 18 19 16 H 0.000000 17 H 4.489472 0.000000 18 H 4.439369 1.619667 0.000000 19 H 7.191418 6.608504 5.603685 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378174 -0.324604 0.035885 2 6 0 2.696388 -0.102327 -0.029480 3 8 0 -3.110693 0.044797 0.927791 4 6 0 -1.162488 0.454676 -0.474729 5 8 0 3.697511 -0.280346 -0.687803 6 6 0 0.128173 -0.228982 0.031793 7 6 0 1.381486 0.426371 -0.561870 8 8 0 -2.541358 -1.501595 -0.610577 9 7 0 -1.185112 1.857668 -0.074989 10 8 0 2.652936 -0.355582 1.302306 11 1 0 -1.172699 0.404787 -1.569997 12 1 0 0.093972 -1.293348 -0.225964 13 1 0 0.157638 -0.165120 1.125635 14 1 0 1.412277 0.311853 -1.649808 15 1 0 1.346132 1.503356 -0.355589 16 1 0 -3.312241 -1.939868 -0.197311 17 1 0 -1.964911 2.329688 -0.530401 18 1 0 -1.392526 1.902879 0.923397 19 1 0 3.548667 -0.666884 1.541636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7584268 0.5556772 0.5317956 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.4069601155 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618079118 A.U. after 11 cycles Convg = 0.5903D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002280499 RMS 0.000456916 Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.34D-01 RLast= 1.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00229 0.00343 0.00375 0.01296 Eigenvalues --- 0.03048 0.03691 0.03868 0.03948 0.04079 Eigenvalues --- 0.04213 0.04782 0.04811 0.04997 0.05394 Eigenvalues --- 0.05791 0.06627 0.08097 0.10016 0.12063 Eigenvalues --- 0.13296 0.16017 0.16061 0.16126 0.17182 Eigenvalues --- 0.18133 0.19278 0.21803 0.22251 0.23837 Eigenvalues --- 0.25172 0.26717 0.27338 0.27801 0.29362 Eigenvalues --- 0.34010 0.34252 0.34321 0.34450 0.34480 Eigenvalues --- 0.34649 0.36225 0.38089 0.44009 0.44098 Eigenvalues --- 0.49903 0.77026 0.77618 0.90675 0.94124 Eigenvalues --- 1.017901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74330 0.58250 -0.51520 0.10597 0.05551 DIIS coeff's: -0.11714 0.14505 Cosine: 0.600 > 0.500 Length: 1.126 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00997346 RMS(Int)= 0.00009909 Iteration 2 RMS(Cart)= 0.00010536 RMS(Int)= 0.00003549 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29003 -0.00002 0.00024 -0.00012 0.00012 2.29015 R2 2.89436 -0.00036 0.00033 0.00075 0.00108 2.89544 R3 2.55627 0.00135 0.00062 0.00207 0.00269 2.55896 R4 2.28909 -0.00027 0.00018 -0.00015 0.00003 2.28912 R5 2.86088 -0.00062 0.00005 -0.00052 -0.00047 2.86041 R6 2.56313 0.00228 0.00012 0.00211 0.00223 2.56535 R7 2.92130 0.00006 -0.00113 0.00096 -0.00016 2.92113 R8 2.75712 -0.00034 -0.00051 0.00088 0.00037 2.75748 R9 2.07199 0.00035 -0.00035 0.00062 0.00027 2.07227 R10 2.89857 0.00013 -0.00045 0.00073 0.00028 2.89885 R11 2.07051 -0.00005 -0.00021 0.00053 0.00032 2.07083 R12 2.07133 0.00001 -0.00013 0.00001 -0.00012 2.07121 R13 2.06808 -0.00011 -0.00007 -0.00010 -0.00017 2.06791 R14 2.07328 0.00020 -0.00011 0.00025 0.00014 2.07342 R15 1.84878 -0.00176 -0.00005 -0.00037 -0.00041 1.84837 R16 1.92556 -0.00007 -0.00048 0.00038 -0.00011 1.92546 R17 1.92885 -0.00006 -0.00052 0.00048 -0.00004 1.92881 R18 1.84819 -0.00187 0.00008 -0.00083 -0.00075 1.84744 A1 2.17737 0.00047 -0.00259 0.00050 -0.00206 2.17531 A2 2.14604 -0.00040 0.00231 -0.00249 -0.00016 2.14589 A3 1.95965 -0.00008 0.00025 0.00184 0.00212 1.96177 A4 2.18710 0.00024 -0.00209 0.00200 -0.00005 2.18705 A5 2.13254 -0.00061 0.00113 -0.00114 0.00003 2.13257 A6 1.96349 0.00035 0.00056 -0.00089 -0.00029 1.96320 A7 1.90544 -0.00002 0.00183 -0.00161 0.00021 1.90566 A8 1.96667 0.00005 -0.00153 -0.00027 -0.00161 1.96505 A9 1.87809 -0.00008 -0.00017 -0.00015 -0.00019 1.87790 A10 1.92670 0.00004 0.00041 0.00068 0.00109 1.92779 A11 1.89121 -0.00004 0.00017 0.00031 0.00043 1.89164 A12 1.89367 0.00004 -0.00106 0.00108 0.00010 1.89378 A13 1.94596 0.00006 0.00100 -0.00006 0.00094 1.94690 A14 1.90336 0.00006 -0.00184 0.00255 0.00071 1.90407 A15 1.90039 -0.00004 0.00051 -0.00141 -0.00091 1.89948 A16 1.92784 -0.00009 0.00012 -0.00067 -0.00055 1.92729 A17 1.91706 -0.00006 0.00021 -0.00096 -0.00075 1.91631 A18 1.86733 0.00006 -0.00006 0.00060 0.00054 1.86787 A19 2.00906 -0.00020 0.00021 -0.00157 -0.00136 2.00771 A20 1.86358 -0.00008 -0.00013 -0.00081 -0.00094 1.86263 A21 1.88040 0.00043 0.00060 0.00185 0.00248 1.88288 A22 1.94233 0.00012 -0.00085 0.00056 -0.00030 1.94203 A23 1.89686 -0.00028 0.00101 -0.00219 -0.00117 1.89569 A24 1.86559 0.00004 -0.00095 0.00257 0.00162 1.86720 A25 1.85768 0.00010 0.00087 0.00093 0.00180 1.85948 A26 1.91226 0.00012 -0.00166 0.00206 0.00040 1.91266 A27 1.88992 -0.00001 -0.00011 0.00056 0.00045 1.89037 A28 1.83499 -0.00006 0.00020 0.00164 0.00184 1.83684 A29 1.84457 0.00019 0.00339 -0.00135 0.00204 1.84661 D1 1.84630 0.00004 0.03571 -0.02097 0.01473 1.86103 D2 -0.30107 -0.00003 0.03482 -0.02049 0.01428 -0.28678 D3 -2.38788 -0.00006 0.03673 -0.02156 0.01525 -2.37263 D4 -1.27831 0.00015 0.03129 -0.01139 0.01988 -1.25843 D5 2.85751 0.00008 0.03040 -0.01091 0.01943 2.87694 D6 0.77069 0.00005 0.03231 -0.01198 0.02040 0.79109 D7 -0.02122 0.00015 -0.00407 0.00232 -0.00173 -0.02296 D8 3.10374 0.00005 0.00024 -0.00703 -0.00680 3.09694 D9 2.46811 0.00038 0.02127 -0.02061 0.00066 2.46876 D10 0.30289 0.00042 0.02233 -0.01964 0.00269 0.30558 D11 -1.69588 0.00021 0.02318 -0.02309 0.00010 -1.69578 D12 -0.68400 -0.00059 0.00722 -0.02467 -0.01745 -0.70144 D13 -2.84921 -0.00055 0.00828 -0.02370 -0.01541 -2.86463 D14 1.43520 -0.00076 0.00913 -0.02714 -0.01800 1.41720 D15 0.01381 -0.00047 -0.00743 -0.00304 -0.01049 0.00333 D16 -3.11764 0.00046 0.00611 0.00085 0.00697 -3.11067 D17 3.04360 -0.00006 -0.00324 0.00412 0.00090 3.04450 D18 0.91016 -0.00004 -0.00280 0.00327 0.00049 0.91065 D19 -1.12168 -0.00013 -0.00199 0.00192 -0.00004 -1.12172 D20 -1.06858 0.00002 -0.00332 0.00312 -0.00025 -1.06883 D21 3.08116 0.00004 -0.00288 0.00227 -0.00066 3.08050 D22 1.04933 -0.00005 -0.00206 0.00093 -0.00119 1.04813 D23 1.00290 0.00006 -0.00428 0.00501 0.00077 1.00367 D24 -1.13055 0.00009 -0.00384 0.00416 0.00036 -1.13019 D25 3.12080 -0.00000 -0.00302 0.00282 -0.00017 3.12063 D26 -1.15412 -0.00007 0.00142 -0.02748 -0.02602 -1.18014 D27 0.83835 -0.00008 0.00073 -0.02416 -0.02339 0.81497 D28 2.99361 -0.00011 -0.00022 -0.02570 -0.02596 2.96766 D29 -1.29710 -0.00012 -0.00091 -0.02238 -0.02332 -1.32042 D30 0.92364 -0.00011 -0.00003 -0.02713 -0.02718 0.89646 D31 2.91612 -0.00012 -0.00072 -0.02381 -0.02455 2.89157 D32 3.05454 0.00010 0.00361 0.00092 0.00452 3.05906 D33 -1.10551 -0.00006 0.00290 -0.00089 0.00201 -1.10350 D34 0.94429 -0.00012 0.00186 0.00122 0.00309 0.94739 D35 -1.10936 0.00016 0.00204 0.00365 0.00567 -1.10369 D36 1.01377 0.00000 0.00133 0.00184 0.00317 1.01694 D37 3.06358 -0.00006 0.00029 0.00395 0.00425 3.06783 D38 0.94636 0.00015 0.00217 0.00339 0.00555 0.95191 D39 3.06949 -0.00001 0.00147 0.00158 0.00304 3.07254 D40 -1.16389 -0.00007 0.00042 0.00369 0.00412 -1.15976 Item Value Threshold Converged? Maximum Force 0.002280 0.002500 YES RMS Force 0.000457 0.001667 YES Maximum Displacement 0.035636 0.010000 NO RMS Displacement 0.009972 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.079263 0.000000 3 O 1.211895 5.893058 0.000000 4 C 1.532203 3.924075 2.434560 0.000000 5 O 6.118233 1.211350 7.009980 4.919509 0.000000 6 C 2.508759 2.570872 3.377325 1.545798 3.640638 7 C 3.881538 1.513663 4.752170 2.546486 2.424477 8 O 1.354144 5.440672 2.255569 2.400568 6.347197 9 N 2.488881 4.352445 2.822960 1.459198 5.368685 10 O 5.193894 1.357526 5.802860 4.290067 2.249932 11 H 2.136823 4.195258 3.178074 1.096596 4.996303 12 H 2.669486 2.864441 3.667428 2.167637 3.768070 13 H 2.764395 2.789991 3.289078 2.164396 3.979473 14 H 4.197891 2.107551 5.214306 2.833692 2.548244 15 H 4.168367 2.124835 4.863644 2.723071 2.971687 16 H 1.882698 6.273252 2.293244 3.233047 7.209062 17 H 2.756342 5.276411 2.952407 2.040662 6.228513 18 H 2.582465 4.676212 2.513088 2.026540 5.790719 19 H 6.129692 1.876558 6.738334 5.249187 2.270609 6 7 8 9 10 6 C 0.000000 7 C 1.534005 0.000000 8 O 3.018257 4.367809 0.000000 9 N 2.468859 2.981249 3.666615 0.000000 10 O 2.834458 2.388648 5.646072 4.642001 0.000000 11 H 2.158975 2.747855 2.546187 2.085074 4.848574 12 H 1.095836 2.174248 2.659813 3.405338 3.131794 13 H 1.096039 2.166413 3.463321 2.708364 2.513864 14 H 2.183701 1.094293 4.473074 3.408900 3.272933 15 H 2.152105 1.097208 4.919545 2.574523 2.806848 16 H 3.841931 5.265407 0.978113 4.358255 6.344277 17 H 3.352319 3.842139 3.892840 1.018909 5.646487 18 H 2.779182 3.494272 3.899588 1.020684 4.671403 19 H 3.768855 3.212859 6.504476 5.605514 0.977623 11 12 13 14 15 11 H 0.000000 12 H 2.509800 0.000000 13 H 3.059341 1.762192 0.000000 14 H 2.588742 2.518880 3.082482 0.000000 15 H 3.008013 3.066505 2.524846 1.761459 0.000000 16 H 3.467847 3.457454 4.102959 5.432331 5.793561 17 H 2.318143 4.178447 3.674058 4.076214 3.409075 18 H 2.915651 3.717497 2.607332 4.138684 3.068775 19 H 5.759584 3.936980 3.457235 3.965827 3.622905 16 17 18 19 16 H 0.000000 17 H 4.510411 0.000000 18 H 4.428991 1.620747 0.000000 19 H 7.182056 6.606882 5.626613 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379140 -0.325460 0.032887 2 6 0 2.695006 -0.106476 -0.030416 3 8 0 -3.119525 0.050950 0.915403 4 6 0 -1.162998 0.455494 -0.475794 5 8 0 3.696172 -0.282382 -0.689272 6 6 0 0.127734 -0.228262 0.030152 7 6 0 1.381953 0.428804 -0.560077 8 8 0 -2.529654 -1.514304 -0.597748 9 7 0 -1.188782 1.857744 -0.072945 10 8 0 2.656515 -0.347517 1.304985 11 1 0 -1.172979 0.407851 -1.571309 12 1 0 0.095196 -1.292363 -0.229632 13 1 0 0.155765 -0.165776 1.124049 14 1 0 1.413075 0.318587 -1.648361 15 1 0 1.346564 1.504701 -0.347804 16 1 0 -3.297911 -1.954607 -0.182272 17 1 0 -1.953745 2.335368 -0.547164 18 1 0 -1.419573 1.901828 0.920326 19 1 0 3.551697 -0.658373 1.545325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7554101 0.5558769 0.5313280 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.2855082295 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618121798 A.U. after 10 cycles Convg = 0.6638D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001647218 RMS 0.000359525 Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 8.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00228 0.00305 0.00361 0.01208 Eigenvalues --- 0.03674 0.03845 0.03918 0.03952 0.04104 Eigenvalues --- 0.04785 0.04804 0.04829 0.04990 0.05433 Eigenvalues --- 0.05770 0.06644 0.08091 0.09987 0.12089 Eigenvalues --- 0.13425 0.16014 0.16059 0.16118 0.17303 Eigenvalues --- 0.18453 0.19349 0.21914 0.22623 0.23504 Eigenvalues --- 0.25186 0.27247 0.27353 0.28327 0.29216 Eigenvalues --- 0.33807 0.34261 0.34314 0.34384 0.34519 Eigenvalues --- 0.34978 0.37446 0.37790 0.43956 0.44011 Eigenvalues --- 0.45773 0.70186 0.77169 0.91634 0.94131 Eigenvalues --- 1.036341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.319 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.36238 -0.22385 -0.04432 -0.11977 0.02678 DIIS coeff's: 0.19871 -0.19993 Cosine: 0.786 > 0.500 Length: 1.698 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04016860 RMS(Int)= 0.00130431 Iteration 2 RMS(Cart)= 0.00155808 RMS(Int)= 0.00004665 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00004663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29015 -0.00026 0.00000 -0.00024 -0.00024 2.28991 R2 2.89544 -0.00057 -0.00028 -0.00081 -0.00109 2.89436 R3 2.55896 0.00004 0.00204 0.00119 0.00323 2.56219 R4 2.28912 -0.00046 0.00005 -0.00038 -0.00033 2.28879 R5 2.86041 -0.00064 -0.00111 -0.00113 -0.00224 2.85817 R6 2.56535 0.00134 0.00204 0.00195 0.00399 2.56934 R7 2.92113 0.00005 0.00084 0.00085 0.00168 2.92282 R8 2.75748 -0.00053 -0.00183 -0.00098 -0.00281 2.75468 R9 2.07227 0.00029 0.00019 0.00025 0.00043 2.07270 R10 2.89885 0.00012 0.00010 0.00087 0.00097 2.89982 R11 2.07083 -0.00019 0.00027 -0.00018 0.00009 2.07092 R12 2.07121 0.00006 -0.00000 0.00007 0.00006 2.07128 R13 2.06791 -0.00003 -0.00060 -0.00010 -0.00069 2.06722 R14 2.07342 0.00007 0.00023 0.00014 0.00037 2.07379 R15 1.84837 -0.00165 -0.00080 -0.00105 -0.00185 1.84652 R16 1.92546 -0.00014 -0.00024 -0.00027 -0.00051 1.92495 R17 1.92881 -0.00015 -0.00013 -0.00025 -0.00038 1.92844 R18 1.84744 -0.00159 -0.00091 -0.00107 -0.00198 1.84546 A1 2.17531 0.00100 0.00055 0.00376 0.00440 2.17971 A2 2.14589 -0.00041 0.00099 -0.00088 0.00021 2.14609 A3 1.96177 -0.00059 -0.00182 -0.00291 -0.00463 1.95713 A4 2.18705 0.00038 0.00042 0.00205 0.00245 2.18950 A5 2.13257 -0.00057 0.00041 -0.00132 -0.00092 2.13165 A6 1.96320 0.00020 -0.00093 -0.00064 -0.00158 1.96162 A7 1.90566 -0.00001 -0.00609 -0.00217 -0.00821 1.89745 A8 1.96505 0.00018 0.00210 0.00052 0.00246 1.96751 A9 1.87790 -0.00010 0.00167 0.00136 0.00283 1.88073 A10 1.92779 -0.00009 0.00083 -0.00030 0.00058 1.92837 A11 1.89164 -0.00002 -0.00107 -0.00069 -0.00173 1.88991 A12 1.89378 0.00002 0.00286 0.00131 0.00405 1.89782 A13 1.94690 -0.00019 0.00133 -0.00115 0.00018 1.94708 A14 1.90407 0.00006 -0.00074 0.00075 0.00001 1.90408 A15 1.89948 0.00010 -0.00095 -0.00028 -0.00124 1.89825 A16 1.92729 0.00008 -0.00014 0.00055 0.00042 1.92771 A17 1.91631 -0.00004 -0.00106 -0.00120 -0.00227 1.91405 A18 1.86787 0.00000 0.00156 0.00142 0.00299 1.87085 A19 2.00771 -0.00004 -0.00236 -0.00148 -0.00386 2.00384 A20 1.86263 0.00002 0.00070 0.00024 0.00093 1.86356 A21 1.88288 0.00008 0.00166 0.00095 0.00255 1.88544 A22 1.94203 0.00001 -0.00010 0.00054 0.00045 1.94248 A23 1.89569 -0.00010 -0.00178 -0.00210 -0.00388 1.89180 A24 1.86720 0.00003 0.00238 0.00219 0.00456 1.87177 A25 1.85948 -0.00034 0.00158 -0.00116 0.00042 1.85990 A26 1.91266 0.00012 0.00047 0.00153 0.00201 1.91467 A27 1.89037 0.00000 -0.00145 0.00049 -0.00096 1.88941 A28 1.83684 -0.00015 -0.00085 -0.00052 -0.00136 1.83548 A29 1.84661 -0.00022 0.00209 -0.00091 0.00118 1.84779 D1 1.86103 0.00008 -0.06899 -0.01338 -0.08238 1.77865 D2 -0.28678 0.00007 -0.06714 -0.01178 -0.07887 -0.36566 D3 -2.37263 -0.00000 -0.07254 -0.01461 -0.08726 -2.45989 D4 -1.25843 -0.00004 -0.06939 -0.01166 -0.08101 -1.33945 D5 2.87694 -0.00005 -0.06754 -0.01006 -0.07751 2.79943 D6 0.79109 -0.00012 -0.07294 -0.01290 -0.08590 0.70519 D7 -0.02296 0.00014 -0.00229 0.00120 -0.00115 -0.02411 D8 3.09694 0.00029 -0.00207 -0.00041 -0.00242 3.09452 D9 2.46876 -0.00008 -0.03671 -0.02671 -0.06342 2.40534 D10 0.30558 -0.00009 -0.03553 -0.02659 -0.06211 0.24347 D11 -1.69578 -0.00017 -0.03936 -0.02969 -0.06908 -1.76485 D12 -0.70144 -0.00013 -0.04201 -0.02352 -0.06552 -0.76697 D13 -2.86463 -0.00014 -0.04082 -0.02340 -0.06421 -2.92884 D14 1.41720 -0.00022 -0.04466 -0.02650 -0.07118 1.34602 D15 0.00333 0.00001 -0.00259 0.00130 -0.00129 0.00204 D16 -3.11067 0.00004 0.00252 -0.00184 0.00068 -3.11000 D17 3.04450 -0.00006 -0.00668 0.00905 0.00236 3.04686 D18 0.91065 -0.00008 -0.00688 0.00859 0.00170 0.91235 D19 -1.12172 -0.00017 -0.00781 0.00663 -0.00119 -1.12291 D20 -1.06883 0.00011 -0.00785 0.00801 0.00021 -1.06862 D21 3.08050 0.00009 -0.00805 0.00755 -0.00044 3.08006 D22 1.04813 -0.00000 -0.00898 0.00559 -0.00333 1.04480 D23 1.00367 0.00007 -0.00455 0.00901 0.00442 1.00809 D24 -1.13019 0.00006 -0.00475 0.00855 0.00377 -1.12642 D25 3.12063 -0.00004 -0.00567 0.00659 0.00088 3.12151 D26 -1.18014 0.00003 -0.02334 -0.02715 -0.05057 -1.23071 D27 0.81497 -0.00008 -0.02486 -0.02670 -0.05164 0.76332 D28 2.96766 -0.00003 -0.01767 -0.02450 -0.04211 2.92554 D29 -1.32042 -0.00014 -0.01919 -0.02405 -0.04319 -1.36361 D30 0.89646 0.00003 -0.01856 -0.02427 -0.04281 0.85365 D31 2.89157 -0.00008 -0.02008 -0.02382 -0.04389 2.84768 D32 3.05906 -0.00001 0.00090 -0.00023 0.00068 3.05974 D33 -1.10350 0.00000 -0.00000 -0.00059 -0.00059 -1.10409 D34 0.94739 -0.00002 0.00177 0.00111 0.00286 0.95025 D35 -1.10369 -0.00001 0.00077 0.00033 0.00111 -1.10258 D36 1.01694 -0.00000 -0.00014 -0.00003 -0.00016 1.01678 D37 3.06783 -0.00002 0.00163 0.00167 0.00329 3.07111 D38 0.95191 0.00002 0.00195 0.00168 0.00364 0.95555 D39 3.07254 0.00003 0.00105 0.00131 0.00237 3.07491 D40 -1.15976 0.00001 0.00282 0.00302 0.00582 -1.15395 Item Value Threshold Converged? Maximum Force 0.001647 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.187529 0.010000 NO RMS Displacement 0.040181 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.068592 0.000000 3 O 1.211768 5.843875 0.000000 4 C 1.531627 3.922332 2.436680 0.000000 5 O 6.091631 1.211176 6.952349 4.910369 0.000000 6 C 2.501677 2.567143 3.337490 1.546689 3.622628 7 C 3.877333 1.512477 4.724930 2.547804 2.424754 8 O 1.355854 5.475391 2.257113 2.397747 6.349788 9 N 2.489211 4.352013 2.841191 1.457712 5.377773 10 O 5.205653 1.359638 5.754132 4.300087 2.251089 11 H 2.138609 4.194183 3.200211 1.096826 4.985667 12 H 2.661265 2.860056 3.620260 2.168463 3.731787 13 H 2.755505 2.785016 3.227458 2.164288 3.964764 14 H 4.196471 2.106955 5.201965 2.835408 2.543381 15 H 4.162811 2.125841 4.842691 2.722093 2.997546 16 H 1.883756 6.292630 2.295247 3.230405 7.194973 17 H 2.781665 5.261284 3.035443 2.040528 6.219203 18 H 2.563102 4.709213 2.489117 2.024423 5.832648 19 H 6.133610 1.878439 6.679963 5.255035 2.272571 6 7 8 9 10 6 C 0.000000 7 C 1.534519 0.000000 8 O 3.053700 4.391482 0.000000 9 N 2.468894 2.982254 3.654639 0.000000 10 O 2.855027 2.388092 5.735080 4.628341 0.000000 11 H 2.158636 2.749726 2.514118 2.086898 4.861729 12 H 1.095883 2.175039 2.708889 3.405010 3.176341 13 H 1.096073 2.165234 3.514527 2.706292 2.527488 14 H 2.184204 1.093927 4.483417 3.409911 3.279586 15 H 2.149815 1.097401 4.932396 2.573643 2.775179 16 H 3.861804 5.278646 0.977135 4.351736 6.418246 17 H 3.349687 3.825969 3.874532 1.018638 5.626322 18 H 2.799504 3.523737 3.885684 1.020485 4.691606 19 H 3.780643 3.211942 6.586265 5.594213 0.976575 11 12 13 14 15 11 H 0.000000 12 H 2.507817 0.000000 13 H 3.058674 1.764202 0.000000 14 H 2.591280 2.519887 3.081662 0.000000 15 H 3.011135 3.065312 2.517997 1.764291 0.000000 16 H 3.444868 3.482532 4.137842 5.435545 5.800451 17 H 2.307942 4.177064 3.678023 4.053551 3.388485 18 H 2.912161 3.731579 2.631688 4.161235 3.098667 19 H 5.768551 3.966620 3.463033 3.970895 3.600706 16 17 18 19 16 H 0.000000 17 H 4.510519 0.000000 18 H 4.413930 1.619532 0.000000 19 H 7.247886 6.587943 5.649943 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372887 -0.322443 0.065753 2 6 0 2.690679 -0.117927 -0.029653 3 8 0 -3.061659 0.065466 0.984177 4 6 0 -1.164615 0.428843 -0.501283 5 8 0 3.672261 -0.398116 -0.681525 6 6 0 0.126826 -0.226186 0.042190 7 6 0 1.381359 0.391093 -0.590157 8 8 0 -2.578911 -1.506427 -0.562000 9 7 0 -1.187002 1.851695 -0.185189 10 8 0 2.676081 -0.200171 1.327417 11 1 0 -1.178251 0.309876 -1.591554 12 1 0 0.091096 -1.304164 -0.151839 13 1 0 0.158586 -0.093640 1.129756 14 1 0 1.410112 0.214737 -1.669391 15 1 0 1.346619 1.477459 -0.438854 16 1 0 -3.333986 -1.932834 -0.111630 17 1 0 -1.926414 2.309684 -0.715417 18 1 0 -1.455575 1.957524 0.793616 19 1 0 3.566481 -0.506816 1.585980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7266448 0.5556063 0.5340463 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.1768593352 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618147819 A.U. after 12 cycles Convg = 0.9544D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001106906 RMS 0.000265606 Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.25D-01 RLast= 2.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00225 0.00252 0.00363 0.01172 Eigenvalues --- 0.03691 0.03790 0.03928 0.03955 0.04133 Eigenvalues --- 0.04801 0.04834 0.04994 0.05027 0.05518 Eigenvalues --- 0.05752 0.06623 0.08081 0.09898 0.12083 Eigenvalues --- 0.13409 0.16018 0.16066 0.16127 0.17219 Eigenvalues --- 0.18554 0.19330 0.21966 0.22650 0.23632 Eigenvalues --- 0.25229 0.27123 0.27309 0.28096 0.29192 Eigenvalues --- 0.34072 0.34246 0.34314 0.34364 0.34522 Eigenvalues --- 0.35571 0.37083 0.38161 0.43998 0.44245 Eigenvalues --- 0.46568 0.66893 0.77162 0.92088 0.94120 Eigenvalues --- 1.045851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.75335 0.31841 -0.08002 -0.13767 0.10984 DIIS coeff's: 0.04701 -0.12740 0.11648 Cosine: 0.839 > 0.500 Length: 1.767 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03130173 RMS(Int)= 0.00096709 Iteration 2 RMS(Cart)= 0.00113714 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28991 -0.00039 0.00005 -0.00001 0.00004 2.28995 R2 2.89436 -0.00082 0.00036 -0.00164 -0.00128 2.89308 R3 2.56219 -0.00111 0.00015 -0.00107 -0.00092 2.56127 R4 2.28879 -0.00035 -0.00009 0.00002 -0.00008 2.28871 R5 2.85817 -0.00038 -0.00005 -0.00099 -0.00104 2.85713 R6 2.56934 -0.00008 0.00062 -0.00045 0.00017 2.56952 R7 2.92282 0.00001 -0.00145 0.00030 -0.00115 2.92167 R8 2.75468 0.00058 0.00151 0.00058 0.00208 2.75676 R9 2.07270 -0.00023 0.00046 -0.00041 0.00005 2.07275 R10 2.89982 0.00012 -0.00018 0.00047 0.00028 2.90010 R11 2.07092 -0.00002 -0.00015 -0.00022 -0.00037 2.07055 R12 2.07128 -0.00002 0.00004 -0.00002 0.00002 2.07129 R13 2.06722 0.00009 0.00047 0.00002 0.00048 2.06771 R14 2.07379 -0.00014 -0.00010 -0.00026 -0.00035 2.07343 R15 1.84652 -0.00069 -0.00035 -0.00096 -0.00131 1.84521 R16 1.92495 0.00017 0.00026 -0.00004 0.00022 1.92517 R17 1.92844 0.00029 0.00020 0.00014 0.00034 1.92878 R18 1.84546 -0.00076 -0.00043 -0.00100 -0.00143 1.84403 A1 2.17971 -0.00026 -0.00197 -0.00097 -0.00301 2.17670 A2 2.14609 -0.00022 -0.00112 0.00009 -0.00110 2.14499 A3 1.95713 0.00048 0.00327 0.00093 0.00413 1.96127 A4 2.18950 0.00048 -0.00078 0.00079 -0.00000 2.18950 A5 2.13165 -0.00030 -0.00032 -0.00056 -0.00089 2.13076 A6 1.96162 -0.00017 0.00118 -0.00022 0.00095 1.96257 A7 1.89745 0.00033 0.00718 0.00031 0.00748 1.90492 A8 1.96751 -0.00024 -0.00201 -0.00080 -0.00269 1.96482 A9 1.88073 -0.00011 -0.00374 -0.00045 -0.00409 1.87664 A10 1.92837 -0.00015 0.00022 -0.00033 -0.00010 1.92827 A11 1.88991 0.00005 0.00066 0.00101 0.00164 1.89155 A12 1.89782 0.00013 -0.00263 0.00032 -0.00225 1.89557 A13 1.94708 -0.00040 -0.00015 -0.00094 -0.00108 1.94600 A14 1.90408 0.00015 0.00078 0.00003 0.00081 1.90489 A15 1.89825 0.00014 0.00065 0.00054 0.00120 1.89945 A16 1.92771 0.00008 -0.00032 -0.00002 -0.00034 1.92737 A17 1.91405 0.00014 0.00050 0.00026 0.00076 1.91481 A18 1.87085 -0.00010 -0.00150 0.00017 -0.00133 1.86953 A19 2.00384 -0.00029 0.00242 -0.00181 0.00063 2.00447 A20 1.86356 0.00014 -0.00068 0.00071 0.00004 1.86360 A21 1.88544 0.00010 -0.00120 0.00104 -0.00012 1.88531 A22 1.94248 0.00004 -0.00046 -0.00008 -0.00055 1.94193 A23 1.89180 0.00004 0.00189 -0.00060 0.00129 1.89310 A24 1.87177 -0.00001 -0.00242 0.00096 -0.00146 1.87031 A25 1.85990 -0.00031 -0.00022 -0.00084 -0.00106 1.85884 A26 1.91467 -0.00008 -0.00078 -0.00022 -0.00100 1.91366 A27 1.88941 -0.00006 0.00137 -0.00033 0.00104 1.89045 A28 1.83548 0.00026 0.00114 0.00208 0.00321 1.83869 A29 1.84779 -0.00048 -0.00078 -0.00047 -0.00126 1.84654 D1 1.77865 0.00001 0.07866 0.00058 0.07923 1.85788 D2 -0.36566 0.00012 0.07450 0.00132 0.07580 -0.28986 D3 -2.45989 0.00018 0.08116 0.00170 0.08292 -2.37697 D4 -1.33945 0.00011 0.07946 -0.00147 0.07796 -1.26148 D5 2.79943 0.00022 0.07530 -0.00073 0.07453 2.87396 D6 0.70519 0.00028 0.08196 -0.00034 0.08166 0.78685 D7 -0.02411 0.00014 0.00381 0.00020 0.00403 -0.02008 D8 3.09452 0.00004 0.00307 0.00218 0.00524 3.09976 D9 2.40534 -0.00018 0.04215 -0.01321 0.02894 2.43428 D10 0.24347 -0.00014 0.04163 -0.01243 0.02919 0.27267 D11 -1.76485 -0.00025 0.04531 -0.01440 0.03092 -1.73393 D12 -0.76697 0.00003 0.04421 -0.01272 0.03148 -0.73548 D13 -2.92884 0.00007 0.04369 -0.01194 0.03174 -2.89710 D14 1.34602 -0.00004 0.04737 -0.01391 0.03347 1.37949 D15 0.00204 0.00008 0.00055 -0.00028 0.00027 0.00231 D16 -3.11000 -0.00013 -0.00142 -0.00078 -0.00220 -3.11220 D17 3.04686 0.00006 -0.00259 -0.00020 -0.00278 3.04408 D18 0.91235 0.00012 -0.00263 0.00043 -0.00219 0.91016 D19 -1.12291 0.00008 -0.00163 -0.00010 -0.00172 -1.12462 D20 -1.06862 -0.00012 0.00014 -0.00120 -0.00110 -1.06972 D21 3.08006 -0.00006 0.00010 -0.00058 -0.00051 3.07954 D22 1.04480 -0.00010 0.00110 -0.00111 -0.00004 1.04476 D23 1.00809 -0.00002 -0.00253 -0.00039 -0.00289 1.00519 D24 -1.12642 0.00004 -0.00256 0.00024 -0.00230 -1.12873 D25 3.12151 -0.00000 -0.00156 -0.00029 -0.00184 3.11967 D26 -1.23071 0.00006 0.02613 -0.00520 0.02097 -1.20974 D27 0.76332 0.00029 0.02781 -0.00304 0.02481 0.78813 D28 2.92554 -0.00009 0.01811 -0.00481 0.01327 2.93881 D29 -1.36361 0.00014 0.01979 -0.00264 0.01711 -1.34650 D30 0.85365 -0.00014 0.01876 -0.00604 0.01270 0.86635 D31 2.84768 0.00009 0.02043 -0.00388 0.01654 2.86423 D32 3.05974 0.00000 0.00074 0.00111 0.00184 3.06158 D33 -1.10409 -0.00000 0.00127 0.00066 0.00193 -1.10216 D34 0.95025 0.00004 -0.00081 0.00141 0.00062 0.95087 D35 -1.10258 -0.00003 0.00140 0.00050 0.00190 -1.10068 D36 1.01678 -0.00003 0.00194 0.00005 0.00199 1.01877 D37 3.07111 0.00001 -0.00014 0.00080 0.00068 3.07180 D38 0.95555 -0.00001 -0.00033 0.00086 0.00053 0.95608 D39 3.07491 -0.00001 0.00021 0.00041 0.00062 3.07553 D40 -1.15395 0.00003 -0.00187 0.00116 -0.00069 -1.15464 Item Value Threshold Converged? Maximum Force 0.001107 0.002500 YES RMS Force 0.000266 0.001667 YES Maximum Displacement 0.171680 0.010000 NO RMS Displacement 0.031272 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.074253 0.000000 3 O 1.211790 5.887881 0.000000 4 C 1.530950 3.921096 2.434200 0.000000 5 O 6.104567 1.211135 6.998613 4.913032 0.000000 6 C 2.507318 2.567320 3.375188 1.546079 3.629980 7 C 3.880241 1.511926 4.750949 2.546482 2.424216 8 O 1.355365 5.436336 2.256021 2.400086 6.327132 9 N 2.487323 4.351631 2.823080 1.458814 5.373632 10 O 5.201853 1.359729 5.806214 4.293862 2.250587 11 H 2.134976 4.192459 3.177920 1.096854 4.988798 12 H 2.668652 2.859249 3.664962 2.168383 3.746167 13 H 2.764474 2.786388 3.287441 2.164645 3.970923 14 H 4.195765 2.106697 5.212552 2.832738 2.545963 15 H 4.165504 2.125134 4.860814 2.722025 2.986359 16 H 1.882116 6.268057 2.292465 3.230717 7.187078 17 H 2.769157 5.265175 2.976523 2.040899 6.220281 18 H 2.570896 4.696965 2.496857 2.026246 5.816789 19 H 6.131904 1.877119 6.736930 5.249119 2.270382 6 7 8 9 10 6 C 0.000000 7 C 1.534667 0.000000 8 O 3.018591 4.367526 0.000000 9 N 2.469192 2.981697 3.665734 0.000000 10 O 2.843267 2.388459 5.663739 4.635165 0.000000 11 H 2.159345 2.748242 2.542485 2.086243 4.854251 12 H 1.095688 2.174777 2.660817 3.405720 3.151118 13 H 1.096081 2.165927 3.466766 2.707342 2.518884 14 H 2.184134 1.094183 4.471261 3.408195 3.277148 15 H 2.150767 1.097214 4.918185 2.573912 2.790845 16 H 3.840934 5.263930 0.976441 4.355590 6.362466 17 H 3.350659 3.830479 3.900754 1.018757 5.635292 18 H 2.792342 3.512903 3.891262 1.020666 4.686206 19 H 3.771314 3.210793 6.514284 5.598937 0.975816 11 12 13 14 15 11 H 0.000000 12 H 2.510161 0.000000 13 H 3.059736 1.763187 0.000000 14 H 2.587977 2.519988 3.082147 0.000000 15 H 3.009567 3.065622 2.520030 1.763395 0.000000 16 H 3.462290 3.457108 4.105746 5.429120 5.790591 17 H 2.310296 4.178032 3.677293 4.058526 3.394862 18 H 2.914097 3.726945 2.622948 4.152023 3.087394 19 H 5.761090 3.946074 3.456990 3.967467 3.610990 16 17 18 19 16 H 0.000000 17 H 4.520592 0.000000 18 H 4.416570 1.621759 0.000000 19 H 7.192433 6.595154 5.642470 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376811 -0.326122 0.042265 2 6 0 2.692227 -0.107969 -0.030623 3 8 0 -3.116057 0.067112 0.918231 4 6 0 -1.163159 0.443686 -0.485235 5 8 0 3.683842 -0.332908 -0.688613 6 6 0 0.128543 -0.227085 0.036236 7 6 0 1.381737 0.417663 -0.571225 8 8 0 -2.527942 -1.529035 -0.563683 9 7 0 -1.190815 1.854555 -0.115342 10 8 0 2.665983 -0.279816 1.317947 11 1 0 -1.174412 0.368440 -1.579446 12 1 0 0.097339 -1.297083 -0.197566 13 1 0 0.158369 -0.136214 1.128137 14 1 0 1.410992 0.282697 -1.656658 15 1 0 1.344414 1.497467 -0.380152 16 1 0 -3.295359 -1.958773 -0.139614 17 1 0 -1.938842 2.326554 -0.620852 18 1 0 -1.446098 1.922713 0.870530 19 1 0 3.557479 -0.591556 1.563446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7473622 0.5564176 0.5320355 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3226321213 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618172511 A.U. after 12 cycles Convg = 0.8229D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000774180 RMS 0.000163903 Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00228 0.00253 0.00355 0.00861 Eigenvalues --- 0.03650 0.03695 0.03909 0.03954 0.04134 Eigenvalues --- 0.04796 0.04900 0.05002 0.05144 0.05490 Eigenvalues --- 0.05817 0.06674 0.08078 0.09907 0.12073 Eigenvalues --- 0.13474 0.16020 0.16051 0.16156 0.17443 Eigenvalues --- 0.18284 0.19146 0.21784 0.22312 0.23630 Eigenvalues --- 0.25227 0.26877 0.27316 0.27965 0.28911 Eigenvalues --- 0.34164 0.34252 0.34308 0.34406 0.34526 Eigenvalues --- 0.34968 0.35944 0.37985 0.44025 0.44191 Eigenvalues --- 0.52231 0.69139 0.77184 0.91815 0.94107 Eigenvalues --- 1.019891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.46582 0.23679 -0.85219 0.08063 0.04156 DIIS coeff's: 0.06037 -0.01867 -0.06855 0.05424 Cosine: 0.861 > 0.500 Length: 1.114 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01291377 RMS(Int)= 0.00016163 Iteration 2 RMS(Cart)= 0.00018987 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28995 -0.00019 -0.00015 -0.00006 -0.00021 2.28974 R2 2.89308 -0.00006 -0.00143 -0.00005 -0.00148 2.89160 R3 2.56127 -0.00074 0.00037 -0.00046 -0.00009 2.56118 R4 2.28871 -0.00024 -0.00027 0.00002 -0.00025 2.28846 R5 2.85713 -0.00001 -0.00136 -0.00015 -0.00150 2.85562 R6 2.56952 -0.00001 0.00134 0.00008 0.00141 2.57093 R7 2.92167 0.00004 0.00061 0.00011 0.00072 2.92239 R8 2.75676 -0.00026 -0.00036 0.00021 -0.00015 2.75660 R9 2.07275 0.00008 0.00017 -0.00033 -0.00016 2.07259 R10 2.90010 0.00003 0.00077 0.00015 0.00091 2.90102 R11 2.07055 -0.00009 -0.00017 0.00002 -0.00015 2.07040 R12 2.07129 0.00000 0.00007 -0.00017 -0.00010 2.07119 R13 2.06771 -0.00002 -0.00007 -0.00014 -0.00020 2.06750 R14 2.07343 0.00002 0.00003 -0.00015 -0.00013 2.07331 R15 1.84521 -0.00014 -0.00134 0.00007 -0.00127 1.84394 R16 1.92517 -0.00010 -0.00012 -0.00011 -0.00024 1.92493 R17 1.92878 -0.00017 -0.00001 -0.00019 -0.00019 1.92859 R18 1.84403 -0.00003 -0.00140 0.00007 -0.00133 1.84269 A1 2.17670 0.00077 0.00238 -0.00021 0.00211 2.17881 A2 2.14499 -0.00029 -0.00084 -0.00038 -0.00128 2.14371 A3 1.96127 -0.00048 -0.00141 0.00060 -0.00086 1.96041 A4 2.18950 0.00029 0.00189 0.00068 0.00258 2.19208 A5 2.13076 -0.00022 -0.00143 0.00019 -0.00124 2.12952 A6 1.96257 -0.00007 -0.00045 -0.00086 -0.00130 1.96127 A7 1.90492 0.00001 -0.00127 0.00078 -0.00051 1.90442 A8 1.96482 0.00017 0.00013 0.00048 0.00062 1.96544 A9 1.87664 -0.00003 0.00014 0.00004 0.00023 1.87687 A10 1.92827 -0.00009 -0.00016 0.00003 -0.00017 1.92811 A11 1.89155 -0.00003 -0.00008 -0.00050 -0.00058 1.89097 A12 1.89557 -0.00004 0.00122 -0.00088 0.00037 1.89595 A13 1.94600 -0.00014 -0.00124 0.00025 -0.00099 1.94501 A14 1.90489 0.00002 0.00071 -0.00024 0.00047 1.90536 A15 1.89945 0.00006 0.00006 -0.00015 -0.00009 1.89936 A16 1.92737 0.00008 0.00028 0.00009 0.00037 1.92773 A17 1.91481 -0.00000 -0.00072 -0.00002 -0.00074 1.91407 A18 1.86953 -0.00002 0.00100 0.00007 0.00107 1.87059 A19 2.00447 0.00001 -0.00176 -0.00107 -0.00283 2.00164 A20 1.86360 0.00002 0.00042 0.00065 0.00107 1.86467 A21 1.88531 0.00000 0.00122 0.00070 0.00192 1.88723 A22 1.94193 -0.00001 0.00030 -0.00049 -0.00020 1.94173 A23 1.89310 -0.00002 -0.00170 -0.00017 -0.00187 1.89123 A24 1.87031 -0.00000 0.00183 0.00053 0.00236 1.87266 A25 1.85884 -0.00023 -0.00133 0.00081 -0.00052 1.85832 A26 1.91366 0.00008 0.00105 -0.00045 0.00059 1.91425 A27 1.89045 0.00008 0.00016 -0.00007 0.00010 1.89055 A28 1.83869 -0.00019 0.00051 -0.00041 0.00010 1.83879 A29 1.84654 -0.00030 -0.00125 -0.00010 -0.00135 1.84519 D1 1.85788 0.00005 -0.00926 0.00275 -0.00650 1.85139 D2 -0.28986 0.00004 -0.00814 0.00182 -0.00634 -0.29620 D3 -2.37697 0.00001 -0.00994 0.00259 -0.00733 -2.38430 D4 -1.26148 -0.00003 -0.00760 0.00236 -0.00523 -1.26672 D5 2.87396 -0.00004 -0.00648 0.00143 -0.00508 2.86888 D6 0.78685 -0.00008 -0.00828 0.00220 -0.00607 0.78078 D7 -0.02008 0.00009 0.00234 0.00079 0.00313 -0.01694 D8 3.09976 0.00018 0.00079 0.00117 0.00195 3.10171 D9 2.43428 -0.00012 -0.02279 -0.01303 -0.03582 2.39846 D10 0.27267 -0.00013 -0.02230 -0.01217 -0.03447 0.23819 D11 -1.73393 -0.00014 -0.02523 -0.01344 -0.03867 -1.77261 D12 -0.73548 -0.00010 -0.02147 -0.01274 -0.03421 -0.76969 D13 -2.89710 -0.00011 -0.02099 -0.01188 -0.03286 -2.92996 D14 1.37949 -0.00012 -0.02391 -0.01315 -0.03706 1.34243 D15 0.00231 0.00004 0.00031 -0.00015 0.00016 0.00247 D16 -3.11220 0.00001 -0.00102 -0.00044 -0.00146 -3.11366 D17 3.04408 -0.00004 0.00271 -0.00173 0.00098 3.04506 D18 0.91016 -0.00007 0.00268 -0.00183 0.00085 0.91101 D19 -1.12462 -0.00009 0.00106 -0.00169 -0.00064 -1.12526 D20 -1.06972 0.00012 0.00187 -0.00056 0.00130 -1.06842 D21 3.07954 0.00010 0.00184 -0.00066 0.00117 3.08071 D22 1.04476 0.00007 0.00022 -0.00053 -0.00031 1.04445 D23 1.00519 0.00000 0.00321 -0.00192 0.00130 1.00650 D24 -1.12873 -0.00002 0.00319 -0.00202 0.00117 -1.12755 D25 3.11967 -0.00004 0.00156 -0.00188 -0.00031 3.11936 D26 -1.20974 0.00010 -0.01859 0.00260 -0.01597 -1.22571 D27 0.78813 -0.00004 -0.01736 0.00184 -0.01550 0.77264 D28 2.93881 0.00003 -0.01685 0.00123 -0.01563 2.92318 D29 -1.34650 -0.00011 -0.01562 0.00047 -0.01516 -1.36165 D30 0.86635 0.00014 -0.01741 0.00236 -0.01505 0.85130 D31 2.86423 -0.00000 -0.01618 0.00160 -0.01458 2.84965 D32 3.06158 -0.00001 0.00049 -0.00034 0.00015 3.06173 D33 -1.10216 0.00001 -0.00003 -0.00065 -0.00068 -1.10283 D34 0.95087 -0.00001 0.00134 -0.00040 0.00094 0.95180 D35 -1.10068 -0.00002 0.00075 -0.00042 0.00032 -1.10035 D36 1.01877 -0.00000 0.00023 -0.00074 -0.00050 1.01827 D37 3.07180 -0.00002 0.00160 -0.00049 0.00111 3.07291 D38 0.95608 0.00000 0.00170 -0.00030 0.00140 0.95747 D39 3.07553 0.00002 0.00119 -0.00061 0.00057 3.07610 D40 -1.15464 0.00001 0.00255 -0.00036 0.00219 -1.15245 Item Value Threshold Converged? Maximum Force 0.000774 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.059858 0.010000 NO RMS Displacement 0.012917 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.070908 0.000000 3 O 1.211678 5.882374 0.000000 4 C 1.530167 3.919024 2.434710 0.000000 5 O 6.092300 1.211002 6.986624 4.907343 0.000000 6 C 2.506541 2.564737 3.372689 1.546462 3.619593 7 C 3.879435 1.511132 4.749287 2.546339 2.424959 8 O 1.355317 5.435524 2.255100 2.398694 6.310443 9 N 2.487112 4.349137 2.826079 1.458732 5.376815 10 O 5.210602 1.360476 5.808078 4.297284 2.250370 11 H 2.134406 4.190463 3.179813 1.096769 4.982358 12 H 2.668731 2.856392 3.662270 2.169005 3.725432 13 H 2.763984 2.783172 3.283744 2.164875 3.961857 14 H 4.194984 2.106730 5.211737 2.832449 2.545176 15 H 4.162560 2.125815 4.857532 2.720282 3.001486 16 H 1.881240 6.266514 2.290401 3.228690 7.168552 17 H 2.776881 5.257119 2.994048 2.041138 6.216876 18 H 2.565292 4.706105 2.490471 2.026168 5.831053 19 H 6.136040 1.876340 6.734903 5.249706 2.268369 6 7 8 9 10 6 C 0.000000 7 C 1.535151 0.000000 8 O 3.019839 4.368248 0.000000 9 N 2.469303 2.980238 3.664328 0.000000 10 O 2.852617 2.387352 5.684478 4.625442 0.000000 11 H 2.159184 2.747840 2.538792 2.086381 4.859020 12 H 1.095607 2.175407 2.663766 3.405998 3.173144 13 H 1.096028 2.165771 3.469793 2.707215 2.524755 14 H 2.184340 1.094075 4.470872 3.406572 3.280016 15 H 2.149753 1.097146 4.916601 2.570481 2.773928 16 H 3.841264 5.263971 0.975771 4.353843 6.383895 17 H 3.349630 3.822492 3.903377 1.018630 5.622900 18 H 2.799836 3.521545 3.886629 1.020564 4.688043 19 H 3.775150 3.208643 6.528734 5.590248 0.975111 11 12 13 14 15 11 H 0.000000 12 H 2.509863 0.000000 13 H 3.059539 1.763773 0.000000 14 H 2.587431 2.520307 3.081893 0.000000 15 H 3.008922 3.065059 2.517354 1.764786 0.000000 16 H 3.458261 3.458882 4.108139 5.428037 5.788190 17 H 2.306046 4.177839 3.679151 4.047863 3.384053 18 H 2.912703 3.732888 2.632476 4.158151 3.094413 19 H 5.762825 3.958847 3.458083 3.968460 3.598852 16 17 18 19 16 H 0.000000 17 H 4.525202 0.000000 18 H 4.410268 1.621636 0.000000 19 H 7.207569 6.583342 5.645812 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375587 -0.325455 0.052729 2 6 0 2.690075 -0.110168 -0.029906 3 8 0 -3.111224 0.085261 0.923541 4 6 0 -1.163435 0.430230 -0.495939 5 8 0 3.671842 -0.386592 -0.682782 6 6 0 0.129008 -0.227354 0.041386 7 6 0 1.381241 0.403215 -0.583901 8 8 0 -2.530204 -1.540736 -0.526985 9 7 0 -1.189914 1.850186 -0.162887 10 8 0 2.675421 -0.207512 1.327004 11 1 0 -1.175532 0.326142 -1.587691 12 1 0 0.098136 -1.302867 -0.165189 13 1 0 0.160312 -0.107690 1.130413 14 1 0 1.409312 0.240505 -1.665445 15 1 0 1.341964 1.487036 -0.418011 16 1 0 -3.297146 -1.959085 -0.092344 17 1 0 -1.928537 2.312527 -0.690415 18 1 0 -1.458014 1.944844 0.817273 19 1 0 3.564408 -0.518888 1.579176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7410582 0.5568619 0.5326270 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3719515119 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618197344 A.U. after 11 cycles Convg = 0.8019D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000612566 RMS 0.000129963 Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 9.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00211 0.00236 0.00355 0.00578 Eigenvalues --- 0.03670 0.03719 0.03935 0.03954 0.04139 Eigenvalues --- 0.04800 0.04913 0.05014 0.05136 0.05533 Eigenvalues --- 0.05822 0.06666 0.08077 0.09916 0.12061 Eigenvalues --- 0.13501 0.16021 0.16072 0.16153 0.17412 Eigenvalues --- 0.18085 0.19159 0.21729 0.22275 0.23630 Eigenvalues --- 0.25296 0.27171 0.27334 0.28103 0.29344 Eigenvalues --- 0.34214 0.34271 0.34325 0.34453 0.34526 Eigenvalues --- 0.34933 0.36507 0.38352 0.44027 0.44256 Eigenvalues --- 0.49904 0.77106 0.84095 0.90330 0.94144 Eigenvalues --- 1.033141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.40834 -1.66934 -0.09949 0.23331 0.09726 DIIS coeff's: 0.09720 -0.11783 0.03073 -0.00127 0.02108 Cosine: 0.875 > 0.500 Length: 1.304 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01416672 RMS(Int)= 0.00022847 Iteration 2 RMS(Cart)= 0.00027006 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28974 0.00005 -0.00020 0.00009 -0.00011 2.28963 R2 2.89160 0.00016 -0.00137 0.00033 -0.00104 2.89056 R3 2.56118 -0.00056 -0.00074 0.00020 -0.00054 2.56064 R4 2.28846 -0.00004 -0.00020 -0.00012 -0.00031 2.28815 R5 2.85562 0.00023 -0.00123 0.00032 -0.00091 2.85472 R6 2.57093 -0.00029 0.00084 0.00055 0.00139 2.57232 R7 2.92239 -0.00000 0.00045 0.00013 0.00058 2.92297 R8 2.75660 -0.00014 -0.00005 0.00003 -0.00001 2.75659 R9 2.07259 0.00007 -0.00045 0.00060 0.00015 2.07274 R10 2.90102 -0.00002 0.00076 0.00010 0.00087 2.90188 R11 2.07040 -0.00003 -0.00025 0.00005 -0.00020 2.07020 R12 2.07119 0.00002 -0.00019 0.00022 0.00003 2.07122 R13 2.06750 -0.00001 -0.00018 0.00003 -0.00016 2.06735 R14 2.07331 -0.00001 -0.00025 -0.00001 -0.00027 2.07304 R15 1.84394 0.00049 -0.00095 0.00042 -0.00054 1.84340 R16 1.92493 -0.00001 -0.00033 0.00032 -0.00001 1.92492 R17 1.92859 -0.00005 -0.00036 0.00035 -0.00002 1.92857 R18 1.84269 0.00061 -0.00092 0.00048 -0.00045 1.84225 A1 2.17881 0.00023 0.00145 -0.00039 0.00109 2.17991 A2 2.14371 0.00008 -0.00095 0.00057 -0.00035 2.14336 A3 1.96041 -0.00031 -0.00058 -0.00017 -0.00071 1.95970 A4 2.19208 0.00007 0.00219 0.00054 0.00273 2.19481 A5 2.12952 0.00004 -0.00079 -0.00007 -0.00085 2.12868 A6 1.96127 -0.00011 -0.00137 -0.00045 -0.00182 1.95945 A7 1.90442 0.00002 0.00086 0.00024 0.00110 1.90552 A8 1.96544 0.00004 0.00056 -0.00040 0.00021 1.96566 A9 1.87687 -0.00001 0.00018 -0.00112 -0.00092 1.87595 A10 1.92811 -0.00000 -0.00035 0.00075 0.00042 1.92853 A11 1.89097 -0.00004 -0.00074 -0.00013 -0.00089 1.89008 A12 1.89595 -0.00002 -0.00066 0.00062 -0.00002 1.89593 A13 1.94501 -0.00001 -0.00080 0.00015 -0.00065 1.94435 A14 1.90536 -0.00003 -0.00012 0.00022 0.00009 1.90545 A15 1.89936 0.00002 0.00016 0.00013 0.00029 1.89965 A16 1.92773 0.00003 0.00049 -0.00039 0.00010 1.92784 A17 1.91407 -0.00001 -0.00042 -0.00017 -0.00058 1.91348 A18 1.87059 -0.00001 0.00075 0.00006 0.00081 1.87140 A19 2.00164 -0.00004 -0.00256 -0.00120 -0.00376 1.99788 A20 1.86467 0.00003 0.00134 -0.00005 0.00128 1.86595 A21 1.88723 -0.00001 0.00160 0.00056 0.00217 1.88940 A22 1.94173 -0.00001 -0.00053 -0.00004 -0.00057 1.94117 A23 1.89123 0.00004 -0.00121 -0.00014 -0.00135 1.88988 A24 1.87266 -0.00001 0.00170 0.00105 0.00274 1.87540 A25 1.85832 -0.00012 -0.00021 -0.00048 -0.00069 1.85763 A26 1.91425 0.00001 -0.00015 0.00019 0.00004 1.91429 A27 1.89055 0.00006 0.00011 0.00007 0.00018 1.89073 A28 1.83879 -0.00012 -0.00031 -0.00020 -0.00051 1.83828 A29 1.84519 -0.00007 -0.00103 0.00031 -0.00072 1.84447 D1 1.85139 0.00009 0.00604 0.00234 0.00838 1.85977 D2 -0.29620 0.00005 0.00542 0.00148 0.00690 -0.28930 D3 -2.38430 0.00005 0.00569 0.00169 0.00741 -2.37690 D4 -1.26672 -0.00002 0.00503 0.00172 0.00673 -1.25998 D5 2.86888 -0.00006 0.00441 0.00085 0.00525 2.87413 D6 0.78078 -0.00006 0.00468 0.00107 0.00576 0.78654 D7 -0.01694 0.00001 0.00268 0.00054 0.00323 -0.01371 D8 3.10171 0.00011 0.00374 0.00113 0.00486 3.10657 D9 2.39846 -0.00012 -0.03133 -0.01390 -0.04523 2.35323 D10 0.23819 -0.00011 -0.02994 -0.01300 -0.04294 0.19525 D11 -1.77261 -0.00011 -0.03338 -0.01446 -0.04784 -1.82045 D12 -0.76969 -0.00008 -0.02904 -0.01315 -0.04219 -0.81188 D13 -2.92996 -0.00007 -0.02765 -0.01225 -0.03990 -2.96986 D14 1.34243 -0.00007 -0.03109 -0.01372 -0.04481 1.29762 D15 0.00247 0.00002 0.00056 -0.00033 0.00023 0.00269 D16 -3.11366 -0.00001 -0.00170 -0.00105 -0.00275 -3.11640 D17 3.04506 -0.00002 0.00066 0.00066 0.00134 3.04640 D18 0.91101 -0.00003 0.00066 0.00091 0.00158 0.91258 D19 -1.12526 -0.00002 -0.00026 0.00064 0.00039 -1.12487 D20 -1.06842 0.00004 0.00184 0.00083 0.00265 -1.06577 D21 3.08071 0.00003 0.00183 0.00107 0.00289 3.08360 D22 1.04445 0.00004 0.00092 0.00080 0.00170 1.04615 D23 1.00650 -0.00000 0.00038 0.00194 0.00233 1.00882 D24 -1.12755 -0.00001 0.00038 0.00218 0.00256 -1.12499 D25 3.11936 -0.00001 -0.00054 0.00191 0.00138 3.12074 D26 -1.22571 0.00012 -0.00633 0.00469 -0.00164 -1.22735 D27 0.77264 0.00001 -0.00672 0.00459 -0.00212 0.77052 D28 2.92318 0.00007 -0.00762 0.00411 -0.00352 2.91966 D29 -1.36165 -0.00004 -0.00801 0.00402 -0.00400 -1.36565 D30 0.85130 0.00013 -0.00612 0.00346 -0.00267 0.84863 D31 2.84965 0.00002 -0.00651 0.00336 -0.00315 2.84650 D32 3.06173 0.00001 -0.00018 0.00372 0.00353 3.06526 D33 -1.10283 0.00001 -0.00070 0.00273 0.00203 -1.10080 D34 0.95180 0.00002 0.00032 0.00390 0.00422 0.95602 D35 -1.10035 -0.00001 -0.00055 0.00383 0.00328 -1.09708 D36 1.01827 -0.00001 -0.00107 0.00284 0.00178 1.02004 D37 3.07291 -0.00000 -0.00005 0.00401 0.00396 3.07687 D38 0.95747 -0.00001 0.00042 0.00356 0.00398 0.96145 D39 3.07610 -0.00000 -0.00010 0.00258 0.00248 3.07857 D40 -1.15245 0.00000 0.00092 0.00374 0.00466 -1.14779 Item Value Threshold Converged? Maximum Force 0.000613 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.075845 0.010000 NO RMS Displacement 0.014176 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.068578 0.000000 3 O 1.211618 5.885014 0.000000 4 C 1.529618 3.917019 2.434841 0.000000 5 O 6.077315 1.210836 6.978960 4.899408 0.000000 6 C 2.507328 2.561625 3.377468 1.546769 3.605850 7 C 3.879938 1.510651 4.752610 2.546405 2.426051 8 O 1.355030 5.427669 2.254580 2.397426 6.282064 9 N 2.486819 4.348654 2.825976 1.458726 5.381682 10 O 5.224353 1.361214 5.824737 4.303102 2.250358 11 H 2.133294 4.188066 3.177559 1.096848 4.972928 12 H 2.670703 2.851222 3.668502 2.169268 3.697240 13 H 2.765153 2.780381 3.291163 2.165371 3.950833 14 H 4.194317 2.107217 5.212311 2.830893 2.544871 15 H 4.162007 2.126898 4.858445 2.720770 3.019840 16 H 1.880322 6.261533 2.288992 3.227111 7.141492 17 H 2.777481 5.255542 2.993014 2.041154 6.221033 18 H 2.564565 4.708527 2.490815 2.026284 5.838505 19 H 6.144004 1.876322 6.747304 5.252273 2.267430 6 7 8 9 10 6 C 0.000000 7 C 1.535609 0.000000 8 O 3.016010 4.366031 0.000000 9 N 2.469915 2.978975 3.664056 0.000000 10 O 2.864677 2.386093 5.700667 4.618650 0.000000 11 H 2.158848 2.747984 2.538609 2.086417 4.865428 12 H 1.095504 2.175807 2.659884 3.406491 3.197985 13 H 1.096043 2.165758 3.465008 2.708964 2.534696 14 H 2.184276 1.093993 4.469478 3.402448 3.283025 15 H 2.149046 1.097004 4.914662 2.569248 2.753446 16 H 3.840056 5.263538 0.975488 4.352713 6.405402 17 H 3.349863 3.820027 3.905443 1.018623 5.615319 18 H 2.802543 3.522606 3.885358 1.020555 4.683752 19 H 3.780701 3.207216 6.536207 5.585332 0.974876 11 12 13 14 15 11 H 0.000000 12 H 2.508453 0.000000 13 H 3.059537 1.764230 0.000000 14 H 2.585701 2.520861 3.081639 0.000000 15 H 3.011969 3.064600 2.514252 1.766384 0.000000 16 H 3.456220 3.458959 4.106771 5.427597 5.786821 17 H 2.305219 4.177889 3.681117 4.041660 3.382585 18 H 2.912523 3.735765 2.636982 4.156325 3.093460 19 H 5.765805 3.972394 3.461925 3.970546 3.585389 16 17 18 19 16 H 0.000000 17 H 4.525341 0.000000 18 H 4.408581 1.621310 0.000000 19 H 7.220344 6.577572 5.643669 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374829 -0.326251 0.063262 2 6 0 2.688341 -0.111177 -0.029143 3 8 0 -3.115960 0.110255 0.916613 4 6 0 -1.163800 0.414432 -0.506411 5 8 0 3.656350 -0.447050 -0.674333 6 6 0 0.130451 -0.226135 0.047739 7 6 0 1.380936 0.390805 -0.595511 8 8 0 -2.523160 -1.560135 -0.476770 9 7 0 -1.191846 1.843431 -0.214768 10 8 0 2.689155 -0.125652 1.331994 11 1 0 -1.176477 0.278645 -1.594747 12 1 0 0.101846 -1.306711 -0.130209 13 1 0 0.162752 -0.076698 1.133066 14 1 0 1.406881 0.200849 -1.672573 15 1 0 1.339983 1.477877 -0.454034 16 1 0 -3.292635 -1.964473 -0.034056 17 1 0 -1.929721 2.289780 -0.756898 18 1 0 -1.462350 1.966511 0.761557 19 1 0 3.574973 -0.439184 1.591622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7357594 0.5575136 0.5326911 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3911315063 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618215749 A.U. after 12 cycles Convg = 0.6287D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000807854 RMS 0.000163525 Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 1.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00186 0.00232 0.00352 0.00400 Eigenvalues --- 0.03696 0.03853 0.03956 0.03986 0.04157 Eigenvalues --- 0.04807 0.04879 0.05001 0.05124 0.05548 Eigenvalues --- 0.05794 0.06668 0.08069 0.09896 0.12054 Eigenvalues --- 0.13446 0.16024 0.16088 0.16177 0.17422 Eigenvalues --- 0.18332 0.19232 0.21751 0.22614 0.23603 Eigenvalues --- 0.25412 0.27249 0.27334 0.28442 0.29767 Eigenvalues --- 0.34231 0.34269 0.34347 0.34423 0.34513 Eigenvalues --- 0.35426 0.37231 0.39396 0.44031 0.44236 Eigenvalues --- 0.48270 0.77157 0.83176 0.92126 0.94122 Eigenvalues --- 1.117411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.78995 -1.31227 -1.50812 -0.00260 1.17854 DIIS coeff's: -0.05208 -0.02048 -0.15484 0.07989 0.01736 DIIS coeff's: -0.01534 Cosine: 0.908 > 0.500 Length: 1.969 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02522276 RMS(Int)= 0.00071923 Iteration 2 RMS(Cart)= 0.00084192 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28963 0.00018 0.00002 0.00014 0.00015 2.28978 R2 2.89056 0.00044 0.00007 0.00092 0.00099 2.89155 R3 2.56064 -0.00024 -0.00186 0.00045 -0.00141 2.55923 R4 2.28815 0.00018 -0.00017 0.00010 -0.00007 2.28808 R5 2.85472 0.00032 0.00037 -0.00001 0.00036 2.85507 R6 2.57232 -0.00060 0.00024 -0.00015 0.00008 2.57240 R7 2.92297 -0.00011 0.00054 -0.00071 -0.00017 2.92280 R8 2.75659 -0.00018 0.00007 -0.00083 -0.00076 2.75583 R9 2.07274 0.00004 -0.00023 0.00055 0.00032 2.07306 R10 2.90188 -0.00001 0.00061 0.00063 0.00124 2.90312 R11 2.07020 0.00001 -0.00001 -0.00005 -0.00006 2.07014 R12 2.07122 0.00004 -0.00011 0.00044 0.00033 2.07155 R13 2.06735 -0.00002 -0.00038 0.00003 -0.00035 2.06700 R14 2.07304 -0.00004 -0.00054 -0.00013 -0.00067 2.07237 R15 1.84340 0.00076 0.00116 -0.00002 0.00114 1.84454 R16 1.92492 -0.00000 -0.00004 0.00021 0.00017 1.92509 R17 1.92857 -0.00005 -0.00025 0.00024 -0.00001 1.92856 R18 1.84225 0.00081 0.00146 -0.00018 0.00128 1.84353 A1 2.17991 -0.00000 0.00005 0.00031 0.00038 2.18029 A2 2.14336 0.00014 0.00066 -0.00032 0.00036 2.14373 A3 1.95970 -0.00013 -0.00072 0.00001 -0.00069 1.95901 A4 2.19481 -0.00013 0.00298 -0.00031 0.00266 2.19747 A5 2.12868 0.00026 0.00046 0.00045 0.00090 2.12958 A6 1.95945 -0.00013 -0.00334 -0.00013 -0.00348 1.95598 A7 1.90552 -0.00002 0.00158 -0.00026 0.00134 1.90686 A8 1.96566 0.00004 0.00071 -0.00006 0.00066 1.96632 A9 1.87595 0.00002 -0.00026 -0.00048 -0.00076 1.87519 A10 1.92853 0.00001 0.00093 -0.00042 0.00053 1.92906 A11 1.89008 -0.00002 -0.00197 0.00051 -0.00148 1.88860 A12 1.89593 -0.00003 -0.00118 0.00074 -0.00045 1.89547 A13 1.94435 0.00010 0.00041 -0.00003 0.00038 1.94473 A14 1.90545 -0.00007 -0.00115 0.00014 -0.00101 1.90444 A15 1.89965 -0.00001 0.00022 0.00064 0.00086 1.90051 A16 1.92784 -0.00000 0.00012 -0.00034 -0.00022 1.92761 A17 1.91348 -0.00003 -0.00033 -0.00016 -0.00049 1.91299 A18 1.87140 0.00000 0.00074 -0.00024 0.00050 1.87191 A19 1.99788 -0.00011 -0.00551 -0.00152 -0.00704 1.99084 A20 1.86595 0.00004 0.00210 -0.00054 0.00154 1.86749 A21 1.88940 -0.00000 0.00288 0.00051 0.00338 1.89279 A22 1.94117 0.00001 -0.00147 0.00031 -0.00117 1.94000 A23 1.88988 0.00009 -0.00087 0.00076 -0.00011 1.88977 A24 1.87540 -0.00003 0.00356 0.00061 0.00417 1.87957 A25 1.85763 0.00004 0.00050 -0.00019 0.00030 1.85793 A26 1.91429 -0.00003 -0.00110 0.00013 -0.00097 1.91332 A27 1.89073 -0.00000 -0.00012 -0.00080 -0.00091 1.88982 A28 1.83828 -0.00007 -0.00249 0.00031 -0.00219 1.83609 A29 1.84447 0.00004 0.00030 -0.00018 0.00012 1.84459 D1 1.85977 0.00005 0.01085 0.00022 0.01106 1.87083 D2 -0.28930 0.00003 0.00795 0.00099 0.00894 -0.28036 D3 -2.37690 0.00003 0.00919 0.00042 0.00961 -2.36729 D4 -1.25998 -0.00001 0.00786 0.00035 0.00820 -1.25178 D5 2.87413 -0.00003 0.00496 0.00111 0.00608 2.88021 D6 0.78654 -0.00003 0.00620 0.00055 0.00675 0.79329 D7 -0.01371 -0.00005 0.00227 -0.00066 0.00161 -0.01211 D8 3.10657 0.00001 0.00517 -0.00078 0.00440 3.11097 D9 2.35323 -0.00010 -0.06867 -0.00720 -0.07588 2.27736 D10 0.19525 -0.00006 -0.06467 -0.00618 -0.07084 0.12441 D11 -1.82045 -0.00005 -0.07130 -0.00686 -0.07817 -1.89862 D12 -0.81188 -0.00008 -0.06435 -0.00694 -0.07129 -0.88317 D13 -2.96986 -0.00005 -0.06035 -0.00592 -0.06626 -3.03612 D14 1.29762 -0.00003 -0.06698 -0.00660 -0.07359 1.22403 D15 0.00269 -0.00001 0.00022 -0.00087 -0.00065 0.00205 D16 -3.11640 -0.00001 -0.00395 -0.00111 -0.00506 -3.12146 D17 3.04640 -0.00002 -0.00177 0.00077 -0.00100 3.04540 D18 0.91258 -0.00004 -0.00140 0.00112 -0.00028 0.91231 D19 -1.12487 0.00000 -0.00177 0.00097 -0.00080 -1.12567 D20 -1.06577 0.00002 0.00091 0.00022 0.00114 -1.06463 D21 3.08360 0.00001 0.00128 0.00058 0.00186 3.08546 D22 1.04615 0.00004 0.00091 0.00043 0.00134 1.04748 D23 1.00882 -0.00002 -0.00119 0.00119 -0.00000 1.00882 D24 -1.12499 -0.00003 -0.00082 0.00154 0.00072 -1.12427 D25 3.12074 0.00000 -0.00120 0.00139 0.00020 3.12094 D26 -1.22735 0.00010 0.01033 0.00303 0.01336 -1.21399 D27 0.77052 -0.00000 0.00675 0.00303 0.00977 0.78029 D28 2.91966 0.00009 0.00704 0.00371 0.01076 2.93042 D29 -1.36565 -0.00001 0.00345 0.00371 0.00717 -1.35848 D30 0.84863 0.00012 0.00963 0.00289 0.01252 0.86115 D31 2.84650 0.00003 0.00604 0.00289 0.00893 2.85543 D32 3.06526 0.00002 0.00533 -0.00237 0.00295 3.06821 D33 -1.10080 0.00000 0.00293 -0.00396 -0.00103 -1.10184 D34 0.95602 0.00003 0.00588 -0.00257 0.00330 0.95932 D35 -1.09708 -0.00000 0.00422 -0.00245 0.00177 -1.09531 D36 1.02004 -0.00002 0.00182 -0.00404 -0.00221 1.01783 D37 3.07687 0.00000 0.00477 -0.00265 0.00212 3.07899 D38 0.96145 -0.00001 0.00500 -0.00305 0.00195 0.96340 D39 3.07857 -0.00004 0.00260 -0.00464 -0.00203 3.07654 D40 -1.14779 -0.00001 0.00555 -0.00325 0.00231 -1.14548 Item Value Threshold Converged? Maximum Force 0.000808 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.139945 0.010000 NO RMS Displacement 0.025224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.065062 0.000000 3 O 1.211698 5.887557 0.000000 4 C 1.530141 3.914308 2.435624 0.000000 5 O 6.050234 1.210801 6.961826 4.885422 0.000000 6 C 2.508876 2.556520 3.383857 1.546678 3.580983 7 C 3.881933 1.510840 4.758428 2.547198 2.427821 8 O 1.354285 5.416575 2.254206 2.396719 6.233760 9 N 2.487477 4.349113 2.826363 1.458323 5.390390 10 O 5.248346 1.361258 5.850902 4.312480 2.250927 11 H 2.133304 4.184981 3.175654 1.097018 4.957554 12 H 2.671415 2.843696 3.674600 2.168418 3.648831 13 H 2.768039 2.773968 3.301796 2.166057 3.928122 14 H 4.194981 2.108397 5.215122 2.831223 2.544663 15 H 4.164879 2.129302 4.864169 2.722991 3.048847 16 H 1.880315 6.253898 2.289081 3.227441 7.093627 17 H 2.771320 5.260551 2.979887 2.040200 6.236948 18 H 2.568092 4.701826 2.497956 2.025289 5.839280 19 H 6.158163 1.876930 6.765355 5.257072 2.268631 6 7 8 9 10 6 C 0.000000 7 C 1.536265 0.000000 8 O 3.012018 4.363526 0.000000 9 N 2.469970 2.979401 3.664115 0.000000 10 O 2.885972 2.383512 5.731910 4.605588 0.000000 11 H 2.157791 2.747467 2.539765 2.085865 4.875226 12 H 1.095472 2.176201 2.653892 3.405915 3.242427 13 H 1.096217 2.166106 3.460744 2.710634 2.552436 14 H 2.183877 1.093807 4.466836 3.402533 3.285638 15 H 2.149281 1.096650 4.913948 2.571491 2.719448 16 H 3.839943 5.264036 0.976089 4.353501 6.444222 17 H 3.350457 3.825073 3.902743 1.018712 5.603671 18 H 2.798478 3.517622 3.886872 1.020550 4.662658 19 H 3.791595 3.206242 6.553239 5.576179 0.975554 11 12 13 14 15 11 H 0.000000 12 H 2.506050 0.000000 13 H 3.059438 1.764671 0.000000 14 H 2.584730 2.519371 3.081233 0.000000 15 H 3.014189 3.064627 2.513351 1.768644 0.000000 16 H 3.456586 3.457807 4.107342 5.426805 5.788409 17 H 2.307806 4.176991 3.681229 4.048111 3.391229 18 H 2.912571 3.732537 2.633473 4.152231 3.088496 19 H 5.771761 3.998841 3.468083 3.974035 3.564643 16 17 18 19 16 H 0.000000 17 H 4.520145 0.000000 18 H 4.412478 1.620024 0.000000 19 H 7.244167 6.570367 5.625728 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373773 -0.326758 0.082504 2 6 0 2.685677 -0.114853 -0.026625 3 8 0 -3.121265 0.153175 0.906599 4 6 0 -1.164231 0.387506 -0.524265 5 8 0 3.627995 -0.554206 -0.647146 6 6 0 0.132789 -0.221959 0.057544 7 6 0 1.381120 0.365064 -0.618611 8 8 0 -2.513969 -1.588416 -0.389356 9 7 0 -1.194858 1.828986 -0.305400 10 8 0 2.712937 0.019682 1.327694 11 1 0 -1.177843 0.197204 -1.604565 12 1 0 0.105603 -1.309899 -0.067785 13 1 0 0.168138 -0.019518 1.134326 14 1 0 1.404515 0.120597 -1.684492 15 1 0 1.339856 1.457185 -0.528008 16 1 0 -3.285598 -1.971142 0.069840 17 1 0 -1.942232 2.243443 -0.859863 18 1 0 -1.456264 1.999731 0.666215 19 1 0 3.592755 -0.296369 1.606510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7244459 0.5589014 0.5326297 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3821893787 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618233674 A.U. after 12 cycles Convg = 0.8045D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000517418 RMS 0.000092301 Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D+00 RLast= 1.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00183 0.00231 0.00325 0.00358 Eigenvalues --- 0.03698 0.03892 0.03973 0.04048 0.04165 Eigenvalues --- 0.04817 0.04837 0.05008 0.05146 0.05573 Eigenvalues --- 0.05791 0.06672 0.08064 0.09793 0.12074 Eigenvalues --- 0.13356 0.16025 0.16102 0.16172 0.17443 Eigenvalues --- 0.18469 0.19315 0.21765 0.22924 0.23648 Eigenvalues --- 0.25384 0.27199 0.27335 0.28569 0.29443 Eigenvalues --- 0.34237 0.34267 0.34354 0.34403 0.34511 Eigenvalues --- 0.35618 0.37464 0.39363 0.43987 0.44079 Eigenvalues --- 0.45982 0.70713 0.77183 0.93789 0.94287 Eigenvalues --- 1.058061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.55983 -0.63504 -0.11055 0.28419 -0.03264 DIIS coeff's: 0.00054 0.00278 -0.06849 0.00746 0.00625 DIIS coeff's: 0.01430 -0.02863 Cosine: 0.782 > 0.500 Length: 1.875 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01580034 RMS(Int)= 0.00028027 Iteration 2 RMS(Cart)= 0.00032077 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28978 0.00008 0.00016 -0.00004 0.00012 2.28990 R2 2.89155 0.00029 0.00077 0.00031 0.00108 2.89263 R3 2.55923 0.00029 -0.00063 0.00032 -0.00031 2.55892 R4 2.28808 0.00016 0.00007 0.00007 0.00014 2.28822 R5 2.85507 0.00018 0.00037 0.00012 0.00049 2.85556 R6 2.57240 -0.00052 -0.00029 -0.00047 -0.00076 2.57165 R7 2.92280 -0.00010 -0.00009 -0.00023 -0.00032 2.92248 R8 2.75583 0.00002 -0.00043 0.00007 -0.00036 2.75547 R9 2.07306 -0.00001 0.00017 -0.00012 0.00005 2.07312 R10 2.90312 0.00002 0.00055 0.00024 0.00079 2.90391 R11 2.07014 0.00004 0.00011 0.00001 0.00012 2.07026 R12 2.07155 0.00001 0.00021 -0.00006 0.00015 2.07170 R13 2.06700 0.00000 -0.00023 0.00002 -0.00021 2.06678 R14 2.07237 -0.00005 -0.00034 -0.00014 -0.00048 2.07189 R15 1.84454 0.00021 0.00080 -0.00031 0.00049 1.84504 R16 1.92509 0.00001 0.00013 -0.00004 0.00009 1.92517 R17 1.92856 0.00001 0.00007 -0.00006 0.00001 1.92857 R18 1.84353 0.00017 0.00083 -0.00035 0.00048 1.84401 A1 2.18029 -0.00014 -0.00022 0.00015 -0.00008 2.18021 A2 2.14373 0.00011 0.00049 0.00007 0.00054 2.14427 A3 1.95901 0.00003 -0.00023 -0.00022 -0.00046 1.95855 A4 2.19747 -0.00015 0.00110 -0.00025 0.00084 2.19831 A5 2.12958 0.00010 0.00078 -0.00030 0.00047 2.13005 A6 1.95598 0.00006 -0.00181 0.00056 -0.00126 1.95472 A7 1.90686 -0.00006 -0.00046 -0.00040 -0.00085 1.90601 A8 1.96632 0.00001 0.00030 0.00014 0.00040 1.96672 A9 1.87519 0.00001 -0.00000 0.00006 0.00003 1.87522 A10 1.92906 0.00003 0.00045 -0.00012 0.00032 1.92939 A11 1.88860 0.00002 -0.00057 0.00017 -0.00039 1.88822 A12 1.89547 -0.00001 0.00032 0.00016 0.00046 1.89593 A13 1.94473 0.00011 0.00046 0.00028 0.00075 1.94548 A14 1.90444 -0.00001 -0.00060 0.00048 -0.00012 1.90432 A15 1.90051 -0.00004 0.00031 -0.00017 0.00013 1.90064 A16 1.92761 -0.00006 -0.00023 -0.00041 -0.00064 1.92698 A17 1.91299 -0.00002 -0.00027 -0.00016 -0.00043 1.91257 A18 1.87191 0.00001 0.00033 -0.00004 0.00030 1.87220 A19 1.99084 -0.00010 -0.00388 -0.00051 -0.00440 1.98644 A20 1.86749 0.00004 0.00072 -0.00009 0.00061 1.86810 A21 1.89279 0.00003 0.00180 0.00066 0.00245 1.89523 A22 1.94000 -0.00001 -0.00055 -0.00047 -0.00103 1.93897 A23 1.88977 0.00006 -0.00010 0.00022 0.00012 1.88989 A24 1.87957 -0.00001 0.00247 0.00025 0.00271 1.88228 A25 1.85793 0.00003 0.00037 -0.00022 0.00015 1.85808 A26 1.91332 0.00001 -0.00042 0.00045 0.00003 1.91335 A27 1.88982 0.00003 -0.00075 0.00061 -0.00014 1.88968 A28 1.83609 -0.00002 -0.00093 -0.00004 -0.00097 1.83513 A29 1.84459 0.00011 0.00042 0.00049 0.00092 1.84551 D1 1.87083 -0.00000 -0.00410 -0.00023 -0.00433 1.86650 D2 -0.28036 -0.00001 -0.00452 0.00012 -0.00440 -0.28476 D3 -2.36729 -0.00001 -0.00500 -0.00021 -0.00523 -2.37251 D4 -1.25178 0.00001 -0.00437 -0.00013 -0.00449 -1.25627 D5 2.88021 0.00001 -0.00479 0.00022 -0.00456 2.87566 D6 0.79329 0.00001 -0.00526 -0.00011 -0.00538 0.78791 D7 -0.01211 -0.00006 -0.00015 -0.00107 -0.00124 -0.01334 D8 3.11097 -0.00007 0.00005 -0.00116 -0.00110 3.10987 D9 2.27736 -0.00007 -0.04214 -0.00357 -0.04571 2.23165 D10 0.12441 -0.00002 -0.03939 -0.00257 -0.04195 0.08246 D11 -1.89862 -0.00004 -0.04352 -0.00315 -0.04668 -1.94530 D12 -0.88317 -0.00003 -0.03900 -0.00325 -0.04225 -0.92542 D13 -3.03612 0.00002 -0.03625 -0.00225 -0.03849 -3.07461 D14 1.22403 0.00000 -0.04038 -0.00283 -0.04322 1.18081 D15 0.00205 -0.00001 -0.00010 -0.00059 -0.00069 0.00136 D16 -3.12146 -0.00005 -0.00310 -0.00090 -0.00400 -3.12546 D17 3.04540 -0.00002 -0.00226 0.00070 -0.00157 3.04383 D18 0.91231 -0.00001 -0.00187 0.00070 -0.00117 0.91113 D19 -1.12567 0.00000 -0.00210 0.00057 -0.00154 -1.12721 D20 -1.06463 -0.00003 -0.00197 0.00052 -0.00143 -1.06607 D21 3.08546 -0.00002 -0.00157 0.00052 -0.00104 3.08442 D22 1.04748 -0.00000 -0.00181 0.00039 -0.00140 1.04608 D23 1.00882 -0.00001 -0.00167 0.00075 -0.00093 1.00789 D24 -1.12427 0.00000 -0.00127 0.00075 -0.00053 -1.12481 D25 3.12094 0.00002 -0.00151 0.00062 -0.00090 3.12004 D26 -1.21399 0.00001 0.00236 0.00180 0.00415 -1.20984 D27 0.78029 0.00001 0.00064 0.00233 0.00295 0.78324 D28 2.93042 0.00005 0.00242 0.00231 0.00474 2.93516 D29 -1.35848 0.00006 0.00069 0.00284 0.00353 -1.35495 D30 0.86115 0.00002 0.00266 0.00208 0.00474 0.86589 D31 2.85543 0.00002 0.00094 0.00260 0.00354 2.85896 D32 3.06821 0.00001 0.00154 -0.00119 0.00035 3.06856 D33 -1.10184 -0.00002 -0.00075 -0.00203 -0.00277 -1.10461 D34 0.95932 -0.00000 0.00188 -0.00186 0.00001 0.95934 D35 -1.09531 0.00003 0.00093 -0.00067 0.00026 -1.09505 D36 1.01783 -0.00000 -0.00136 -0.00151 -0.00286 1.01497 D37 3.07899 0.00002 0.00127 -0.00134 -0.00007 3.07892 D38 0.96340 -0.00000 0.00104 -0.00105 -0.00001 0.96339 D39 3.07654 -0.00004 -0.00125 -0.00189 -0.00314 3.07341 D40 -1.14548 -0.00002 0.00138 -0.00172 -0.00035 -1.14583 Item Value Threshold Converged? Maximum Force 0.000517 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.090793 0.010000 NO RMS Displacement 0.015794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.061584 0.000000 3 O 1.211762 5.882115 0.000000 4 C 1.530714 3.912866 2.436152 0.000000 5 O 6.031320 1.210875 6.943460 4.876430 0.000000 6 C 2.508443 2.553431 3.381645 1.546510 3.564928 7 C 3.882552 1.511098 4.758180 2.548054 2.428633 8 O 1.354121 5.413941 2.254447 2.396706 6.207017 9 N 2.488132 4.350154 2.827857 1.458132 5.395889 10 O 5.262610 1.360858 5.859272 4.319170 2.250925 11 H 2.133847 4.184084 3.177373 1.097045 4.949129 12 H 2.670004 2.839049 3.671071 2.168226 3.618407 13 H 2.768231 2.769398 3.298992 2.166066 3.912272 14 H 4.195297 2.108999 5.215561 2.832652 2.544653 15 H 4.166527 2.131144 4.865698 2.724125 3.065750 16 H 1.880461 6.249798 2.289704 3.227895 7.063486 17 H 2.770087 5.263736 2.979672 2.040086 6.246188 18 H 2.569704 4.699322 2.500341 2.025026 5.840261 19 H 6.165630 1.877390 6.767221 5.260563 2.269672 6 7 8 9 10 6 C 0.000000 7 C 1.536683 0.000000 8 O 3.013568 4.364367 0.000000 9 N 2.469953 2.981396 3.663630 0.000000 10 O 2.900170 2.382402 5.757426 4.598817 0.000000 11 H 2.157375 2.747637 2.537783 2.086051 4.882042 12 H 1.095535 2.176157 2.655326 3.405793 3.269742 13 H 1.096296 2.166220 3.464307 2.710226 2.565259 14 H 2.183426 1.093695 4.465393 3.406465 3.286328 15 H 2.149549 1.096397 4.915075 2.574411 2.700648 16 H 3.840642 5.264482 0.976351 4.353916 6.470285 17 H 3.350835 3.828935 3.899757 1.018758 5.597223 18 H 2.796679 3.517371 3.888139 1.020554 4.652630 19 H 3.798976 3.206192 6.569972 5.571289 0.975807 11 12 13 14 15 11 H 0.000000 12 H 2.505718 0.000000 13 H 3.059264 1.764979 0.000000 14 H 2.585752 2.517282 3.080707 0.000000 15 H 3.014378 3.064516 2.513518 1.770101 0.000000 16 H 3.455782 3.457554 4.109915 5.425152 5.789742 17 H 2.309655 4.177094 3.680388 4.055060 3.396256 18 H 2.912970 3.730835 2.630830 4.153939 3.089340 19 H 5.776306 4.015065 3.472658 3.975619 3.553893 16 17 18 19 16 H 0.000000 17 H 4.517954 0.000000 18 H 4.414744 1.619465 0.000000 19 H 7.260530 6.566202 5.616682 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372339 -0.326060 0.095324 2 6 0 2.683544 -0.118028 -0.024697 3 8 0 -3.116483 0.175690 0.909489 4 6 0 -1.164796 0.372031 -0.535227 5 8 0 3.608828 -0.620128 -0.622998 6 6 0 0.133578 -0.218390 0.062535 7 6 0 1.381235 0.347332 -0.633672 8 8 0 -2.514041 -1.599452 -0.342896 9 7 0 -1.196998 1.819217 -0.359830 10 8 0 2.728223 0.107156 1.316656 11 1 0 -1.179704 0.148783 -1.609213 12 1 0 0.106727 -1.309747 -0.029210 13 1 0 0.171156 0.017436 1.132506 14 1 0 1.403471 0.066871 -1.690561 15 1 0 1.340262 1.441506 -0.577169 16 1 0 -3.283317 -1.970764 0.129971 17 1 0 -1.948624 2.215402 -0.921937 18 1 0 -1.453925 2.018627 0.607514 19 1 0 3.603393 -0.210062 1.609316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7134973 0.5600040 0.5327828 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3666074900 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -551.618234084 A.U. after 12 cycles Convg = 0.6633D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000364042 RMS 0.000064375 Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D-01 RLast= 1.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00071 0.00183 0.00230 0.00288 0.00357 Eigenvalues --- 0.03682 0.03717 0.03940 0.03993 0.04158 Eigenvalues --- 0.04799 0.04867 0.05008 0.05147 0.05599 Eigenvalues --- 0.05800 0.06676 0.08070 0.09738 0.12071 Eigenvalues --- 0.13306 0.16023 0.16097 0.16169 0.17375 Eigenvalues --- 0.18242 0.19194 0.21763 0.22120 0.23620 Eigenvalues --- 0.25445 0.26721 0.27356 0.27809 0.28815 Eigenvalues --- 0.33968 0.34249 0.34293 0.34382 0.34466 Eigenvalues --- 0.34710 0.35773 0.37610 0.43986 0.44080 Eigenvalues --- 0.46463 0.65274 0.77177 0.91292 0.94218 Eigenvalues --- 1.017261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.41229 -0.44943 -0.39128 0.29121 0.30701 DIIS coeff's: -0.09505 -0.13311 0.04024 -0.01546 0.04771 DIIS coeff's: -0.02195 0.01080 -0.00297 Cosine: 0.866 > 0.500 Length: 1.725 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00559088 RMS(Int)= 0.00002271 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28990 -0.00007 0.00005 -0.00013 -0.00009 2.28981 R2 2.89263 0.00006 0.00065 -0.00008 0.00056 2.89319 R3 2.55892 0.00036 0.00025 0.00027 0.00052 2.55944 R4 2.28822 0.00008 0.00012 0.00000 0.00012 2.28835 R5 2.85556 0.00002 0.00034 0.00001 0.00035 2.85591 R6 2.57165 -0.00027 -0.00054 -0.00013 -0.00067 2.57098 R7 2.92248 -0.00006 -0.00053 -0.00005 -0.00058 2.92190 R8 2.75547 0.00004 0.00006 -0.00013 -0.00007 2.75540 R9 2.07312 -0.00004 0.00010 -0.00005 0.00005 2.07316 R10 2.90391 0.00003 -0.00005 0.00003 -0.00002 2.90389 R11 2.07026 0.00001 0.00002 -0.00005 -0.00002 2.07024 R12 2.07170 0.00002 0.00008 0.00002 0.00010 2.07180 R13 2.06678 0.00003 0.00011 0.00004 0.00015 2.06693 R14 2.07189 -0.00005 -0.00006 -0.00006 -0.00012 2.07177 R15 1.84504 -0.00001 0.00007 -0.00006 0.00001 1.84505 R16 1.92517 0.00001 0.00011 -0.00010 0.00001 1.92518 R17 1.92857 0.00002 0.00010 -0.00011 -0.00001 1.92855 R18 1.84401 -0.00007 0.00002 -0.00007 -0.00006 1.84395 A1 2.18021 -0.00016 -0.00067 0.00016 -0.00050 2.17971 A2 2.14427 0.00002 0.00006 -0.00007 0.00000 2.14427 A3 1.95855 0.00014 0.00059 -0.00010 0.00050 1.95905 A4 2.19831 -0.00010 -0.00096 -0.00012 -0.00108 2.19724 A5 2.13005 0.00009 0.00028 0.00015 0.00043 2.13048 A6 1.95472 0.00001 0.00069 -0.00003 0.00066 1.95538 A7 1.90601 -0.00000 0.00053 -0.00015 0.00038 1.90639 A8 1.96672 -0.00001 -0.00013 0.00009 -0.00003 1.96668 A9 1.87522 -0.00000 -0.00051 0.00016 -0.00035 1.87487 A10 1.92939 -0.00001 -0.00014 -0.00000 -0.00014 1.92925 A11 1.88822 0.00003 0.00041 0.00018 0.00058 1.88880 A12 1.89593 -0.00000 -0.00015 -0.00027 -0.00042 1.89550 A13 1.94548 0.00004 0.00039 0.00004 0.00043 1.94591 A14 1.90432 0.00001 0.00020 -0.00001 0.00019 1.90451 A15 1.90064 -0.00002 0.00010 -0.00019 -0.00009 1.90054 A16 1.92698 -0.00003 -0.00036 0.00012 -0.00024 1.92674 A17 1.91257 0.00000 0.00017 -0.00001 0.00016 1.91273 A18 1.87220 -0.00000 -0.00053 0.00005 -0.00048 1.87173 A19 1.98644 -0.00011 0.00061 -0.00043 0.00019 1.98662 A20 1.86810 0.00004 -0.00043 0.00004 -0.00036 1.86774 A21 1.89523 0.00004 -0.00041 0.00049 0.00010 1.89534 A22 1.93897 0.00001 -0.00011 -0.00011 -0.00022 1.93876 A23 1.88989 0.00004 0.00095 -0.00000 0.00094 1.89083 A24 1.88228 -0.00001 -0.00076 0.00003 -0.00072 1.88157 A25 1.85808 0.00003 0.00011 -0.00014 -0.00002 1.85806 A26 1.91335 -0.00004 -0.00003 -0.00019 -0.00022 1.91313 A27 1.88968 -0.00001 0.00013 0.00011 0.00024 1.88992 A28 1.83513 0.00006 0.00019 0.00016 0.00036 1.83549 A29 1.84551 0.00003 0.00036 -0.00010 0.00025 1.84576 D1 1.86650 -0.00002 0.00610 -0.00049 0.00561 1.87211 D2 -0.28476 -0.00000 0.00596 -0.00044 0.00553 -0.27924 D3 -2.37251 0.00002 0.00657 -0.00027 0.00631 -2.36621 D4 -1.25627 0.00001 0.00567 -0.00018 0.00548 -1.25078 D5 2.87566 0.00003 0.00554 -0.00013 0.00541 2.88106 D6 0.78791 0.00005 0.00614 0.00004 0.00618 0.79409 D7 -0.01334 -0.00003 -0.00098 -0.00019 -0.00116 -0.01451 D8 3.10987 -0.00006 -0.00056 -0.00049 -0.00105 3.10882 D9 2.23165 -0.00003 0.01126 -0.00096 0.01029 2.24194 D10 0.08246 0.00000 0.01129 -0.00058 0.01070 0.09316 D11 -1.94530 -0.00002 0.01257 -0.00089 0.01168 -1.93362 D12 -0.92542 0.00003 0.01230 -0.00074 0.01156 -0.91386 D13 -3.07461 0.00006 0.01234 -0.00036 0.01197 -3.06264 D14 1.18081 0.00003 0.01361 -0.00067 0.01296 1.19377 D15 0.00136 -0.00001 0.00026 -0.00058 -0.00032 0.00104 D16 -3.12546 -0.00006 -0.00073 -0.00079 -0.00152 -3.12698 D17 3.04383 0.00001 -0.00058 0.00055 -0.00003 3.04380 D18 0.91113 0.00001 -0.00052 0.00039 -0.00014 0.91099 D19 -1.12721 0.00002 -0.00006 0.00044 0.00038 -1.12682 D20 -1.06607 -0.00002 -0.00047 0.00056 0.00010 -1.06597 D21 3.08442 -0.00001 -0.00041 0.00040 -0.00001 3.08441 D22 1.04608 -0.00000 0.00006 0.00045 0.00051 1.04659 D23 1.00789 -0.00001 -0.00049 0.00034 -0.00014 1.00775 D24 -1.12481 -0.00000 -0.00043 0.00018 -0.00025 -1.12506 D25 3.12004 0.00001 0.00004 0.00023 0.00027 3.12031 D26 -1.20984 -0.00001 0.00884 0.00072 0.00956 -1.20027 D27 0.78324 0.00004 0.00912 0.00087 0.01000 0.79324 D28 2.93516 0.00001 0.00835 0.00084 0.00919 2.94435 D29 -1.35495 0.00006 0.00863 0.00100 0.00963 -1.34532 D30 0.86589 -0.00002 0.00803 0.00079 0.00882 0.87471 D31 2.85896 0.00003 0.00831 0.00095 0.00926 2.86822 D32 3.06856 0.00001 -0.00157 0.00200 0.00043 3.06899 D33 -1.10461 -0.00002 -0.00174 0.00167 -0.00007 -1.10468 D34 0.95934 -0.00000 -0.00215 0.00165 -0.00050 0.95884 D35 -1.09505 0.00002 -0.00130 0.00209 0.00079 -1.09426 D36 1.01497 -0.00000 -0.00147 0.00176 0.00029 1.01526 D37 3.07892 0.00001 -0.00188 0.00174 -0.00013 3.07878 D38 0.96339 0.00001 -0.00206 0.00222 0.00016 0.96355 D39 3.07341 -0.00002 -0.00223 0.00189 -0.00034 3.07306 D40 -1.14583 0.00000 -0.00264 0.00187 -0.00077 -1.14660 Item Value Threshold Converged? Maximum Force 0.000364 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.019810 0.010000 NO RMS Displacement 0.005590 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.062214 0.000000 3 O 1.211716 5.885152 0.000000 4 C 1.531011 3.913115 2.436074 0.000000 5 O 6.035049 1.210940 6.949020 4.878041 0.000000 6 C 2.508773 2.553731 3.384010 1.546202 3.567950 7 C 3.883072 1.511281 4.759983 2.548166 2.428200 8 O 1.354395 5.411627 2.254654 2.397578 6.209702 9 N 2.488325 4.350477 2.826816 1.458096 5.395048 10 O 5.257862 1.360502 5.858735 4.316756 2.250931 11 H 2.133860 4.184843 3.175709 1.097071 4.951102 12 H 2.670441 2.838788 3.673949 2.168083 3.623660 13 H 2.768313 2.769940 3.302452 2.165763 3.915443 14 H 4.195756 2.108942 5.216490 2.832794 2.543826 15 H 4.167908 2.131333 4.867994 2.725018 3.061815 16 H 1.880686 6.247811 2.289939 3.228612 7.066957 17 H 2.765684 5.267366 2.969450 2.039904 6.249246 18 H 2.573801 4.691982 2.506294 2.025156 5.832430 19 H 6.161633 1.877232 6.767564 5.258613 2.270014 6 7 8 9 10 6 C 0.000000 7 C 1.536672 0.000000 8 O 3.011482 4.363413 0.000000 9 N 2.469551 2.981381 3.664953 0.000000 10 O 2.895467 2.382801 5.746091 4.600960 0.000000 11 H 2.157559 2.748297 2.540682 2.085731 4.880173 12 H 1.095523 2.175961 2.652320 3.405537 3.260349 13 H 1.096348 2.166367 3.460682 2.709956 2.560687 14 H 2.183320 1.093773 4.465479 3.406569 3.286020 15 H 2.150194 1.096334 4.915450 2.575311 2.707090 16 H 3.839086 5.263743 0.976356 4.354898 6.458563 17 H 3.351116 3.832794 3.899602 1.018762 5.601143 18 H 2.791753 3.510850 3.891620 1.020546 4.646171 19 H 3.795513 3.206577 6.559159 5.573227 0.975778 11 12 13 14 15 11 H 0.000000 12 H 2.506200 0.000000 13 H 3.059369 1.764700 0.000000 14 H 2.586478 2.517010 3.080783 0.000000 15 H 3.015187 3.064822 2.514735 1.769650 0.000000 16 H 3.458098 3.455547 4.106692 5.425388 5.790192 17 H 2.311974 4.177238 3.678865 4.060557 3.401501 18 H 2.913734 3.727320 2.624542 4.149095 3.083071 19 H 5.774778 4.007311 3.469592 3.975275 3.558925 16 17 18 19 16 H 0.000000 17 H 4.515942 0.000000 18 H 4.418915 1.619685 0.000000 19 H 7.249273 6.570072 5.610036 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372489 -0.327303 0.090934 2 6 0 2.683989 -0.116091 -0.024944 3 8 0 -3.120200 0.168737 0.905261 4 6 0 -1.164590 0.377386 -0.532275 5 8 0 3.612964 -0.602733 -0.630386 6 6 0 0.133703 -0.217784 0.060133 7 6 0 1.381610 0.354980 -0.629816 8 8 0 -2.510058 -1.599065 -0.354130 9 7 0 -1.197533 1.822781 -0.343090 10 8 0 2.723164 0.082215 1.320459 11 1 0 -1.179492 0.164830 -1.608455 12 1 0 0.107710 -1.308239 -0.041861 13 1 0 0.170481 0.007518 1.132451 14 1 0 1.404470 0.084429 -1.689353 15 1 0 1.340863 1.448569 -0.563859 16 1 0 -3.279304 -1.974746 0.115333 17 1 0 -1.954786 2.222734 -0.894889 18 1 0 -1.445784 2.012962 0.628362 19 1 0 3.598270 -0.237879 1.610067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7153104 0.5599507 0.5327997 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3817846304 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -551.618236597 A.U. after 10 cycles Convg = 0.2903D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000155692 RMS 0.000023641 Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.97D+00 RLast= 3.93D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00067 0.00171 0.00235 0.00264 0.00358 Eigenvalues --- 0.03300 0.03705 0.03912 0.04041 0.04168 Eigenvalues --- 0.04751 0.04805 0.05018 0.05243 0.05614 Eigenvalues --- 0.05797 0.06635 0.08070 0.09743 0.12040 Eigenvalues --- 0.13441 0.16003 0.16069 0.16180 0.17282 Eigenvalues --- 0.18205 0.19189 0.21299 0.21910 0.23719 Eigenvalues --- 0.25533 0.27052 0.27182 0.27920 0.28792 Eigenvalues --- 0.33494 0.34262 0.34295 0.34405 0.34483 Eigenvalues --- 0.34612 0.36155 0.37600 0.44011 0.44188 Eigenvalues --- 0.47516 0.66343 0.77007 0.80586 0.94064 Eigenvalues --- 1.017261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.05506 0.03449 -0.12813 0.14775 -0.10778 DIIS coeff's: -0.00954 -0.00085 0.04915 -0.04480 0.00686 DIIS coeff's: 0.00042 -0.00414 0.00151 Cosine: 0.937 > 0.500 Length: 1.330 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00179024 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28981 -0.00004 -0.00001 -0.00004 -0.00005 2.28976 R2 2.89319 -0.00002 0.00005 -0.00003 0.00002 2.89322 R3 2.55944 0.00016 0.00005 0.00018 0.00023 2.55966 R4 2.28835 0.00001 -0.00001 0.00003 0.00002 2.28836 R5 2.85591 -0.00001 -0.00001 -0.00005 -0.00006 2.85585 R6 2.57098 -0.00009 0.00004 -0.00012 -0.00007 2.57090 R7 2.92190 0.00001 0.00002 -0.00000 0.00001 2.92191 R8 2.75540 0.00001 0.00003 -0.00003 -0.00000 2.75540 R9 2.07316 -0.00002 -0.00000 -0.00005 -0.00005 2.07312 R10 2.90389 0.00002 0.00012 0.00008 0.00020 2.90409 R11 2.07024 0.00000 0.00000 -0.00001 -0.00000 2.07024 R12 2.07180 -0.00001 -0.00000 -0.00001 -0.00001 2.07179 R13 2.06693 -0.00002 -0.00002 -0.00006 -0.00008 2.06685 R14 2.07177 0.00001 -0.00005 0.00002 -0.00003 2.07174 R15 1.84505 -0.00003 -0.00001 -0.00003 -0.00004 1.84501 R16 1.92518 0.00000 -0.00000 -0.00000 -0.00000 1.92518 R17 1.92855 0.00000 -0.00001 0.00000 -0.00000 1.92855 R18 1.84395 -0.00004 -0.00002 -0.00004 -0.00006 1.84389 A1 2.17971 0.00001 -0.00003 0.00004 0.00001 2.17972 A2 2.14427 -0.00001 0.00000 -0.00002 -0.00002 2.14425 A3 1.95905 0.00000 0.00002 -0.00001 0.00001 1.95906 A4 2.19724 0.00004 0.00019 0.00013 0.00032 2.19756 A5 2.13048 -0.00004 -0.00004 -0.00002 -0.00006 2.13041 A6 1.95538 -0.00001 -0.00016 -0.00011 -0.00026 1.95512 A7 1.90639 0.00000 0.00003 0.00002 0.00005 1.90643 A8 1.96668 -0.00000 -0.00004 0.00003 -0.00001 1.96667 A9 1.87487 0.00000 -0.00004 0.00006 0.00002 1.87489 A10 1.92925 0.00000 0.00006 -0.00003 0.00003 1.92929 A11 1.88880 0.00000 -0.00001 0.00007 0.00006 1.88886 A12 1.89550 -0.00001 -0.00001 -0.00015 -0.00015 1.89535 A13 1.94591 0.00001 0.00003 0.00003 0.00007 1.94598 A14 1.90451 -0.00000 0.00007 -0.00019 -0.00011 1.90439 A15 1.90054 0.00000 -0.00003 0.00013 0.00010 1.90064 A16 1.92674 -0.00001 -0.00007 -0.00008 -0.00015 1.92659 A17 1.91273 0.00000 -0.00007 0.00010 0.00002 1.91275 A18 1.87173 0.00000 0.00007 0.00001 0.00008 1.87181 A19 1.98662 0.00002 -0.00055 0.00002 -0.00053 1.98610 A20 1.86774 -0.00002 0.00006 0.00001 0.00007 1.86780 A21 1.89534 0.00000 0.00042 -0.00014 0.00027 1.89561 A22 1.93876 0.00001 -0.00012 0.00015 0.00003 1.93878 A23 1.89083 -0.00002 -0.00011 -0.00011 -0.00022 1.89061 A24 1.88157 0.00001 0.00038 0.00007 0.00045 1.88202 A25 1.85806 -0.00000 -0.00000 -0.00001 -0.00001 1.85804 A26 1.91313 0.00001 0.00004 0.00004 0.00008 1.91321 A27 1.88992 0.00001 0.00008 0.00001 0.00009 1.89000 A28 1.83549 -0.00000 0.00003 0.00008 0.00011 1.83560 A29 1.84576 0.00000 0.00009 -0.00002 0.00006 1.84582 D1 1.87211 -0.00000 0.00097 -0.00022 0.00075 1.87286 D2 -0.27924 -0.00000 0.00090 -0.00022 0.00068 -0.27856 D3 -2.36621 0.00000 0.00095 -0.00010 0.00086 -2.36535 D4 -1.25078 0.00000 0.00103 -0.00018 0.00084 -1.24994 D5 2.88106 0.00000 0.00096 -0.00018 0.00077 2.88183 D6 0.79409 0.00001 0.00101 -0.00006 0.00095 0.79504 D7 -0.01451 -0.00001 -0.00006 -0.00019 -0.00025 -0.01476 D8 3.10882 -0.00001 -0.00012 -0.00023 -0.00034 3.10848 D9 2.24194 0.00003 -0.00517 -0.00011 -0.00527 2.23667 D10 0.09316 0.00001 -0.00469 -0.00032 -0.00501 0.08815 D11 -1.93362 0.00001 -0.00536 -0.00034 -0.00571 -1.93933 D12 -0.91386 -0.00002 -0.00554 -0.00013 -0.00567 -0.91953 D13 -3.06264 -0.00003 -0.00506 -0.00034 -0.00540 -3.06804 D14 1.19377 -0.00003 -0.00573 -0.00037 -0.00610 1.18767 D15 0.00104 -0.00002 -0.00053 -0.00004 -0.00056 0.00048 D16 -3.12698 0.00002 -0.00017 -0.00002 -0.00019 -3.12716 D17 3.04380 -0.00000 0.00044 -0.00015 0.00029 3.04409 D18 0.91099 0.00001 0.00045 0.00005 0.00051 0.91150 D19 -1.12682 0.00000 0.00034 0.00008 0.00042 -1.12640 D20 -1.06597 -0.00000 0.00044 -0.00011 0.00033 -1.06564 D21 3.08441 0.00001 0.00046 0.00009 0.00055 3.08495 D22 1.04659 0.00001 0.00035 0.00011 0.00046 1.04705 D23 1.00775 -0.00001 0.00047 -0.00027 0.00020 1.00795 D24 -1.12506 -0.00000 0.00048 -0.00006 0.00042 -1.12464 D25 3.12031 -0.00000 0.00038 -0.00004 0.00033 3.12065 D26 -1.20027 -0.00000 -0.00064 0.00025 -0.00039 -1.20066 D27 0.79324 0.00001 -0.00054 0.00037 -0.00016 0.79308 D28 2.94435 -0.00001 -0.00069 0.00023 -0.00047 2.94389 D29 -1.34532 0.00000 -0.00059 0.00035 -0.00024 -1.34556 D30 0.87471 -0.00001 -0.00072 0.00025 -0.00047 0.87424 D31 2.86822 0.00000 -0.00061 0.00037 -0.00024 2.86798 D32 3.06899 0.00001 0.00048 0.00087 0.00135 3.07033 D33 -1.10468 0.00001 0.00006 0.00101 0.00107 -1.10361 D34 0.95884 0.00001 0.00039 0.00111 0.00150 0.96034 D35 -1.09426 0.00000 0.00055 0.00060 0.00115 -1.09311 D36 1.01526 -0.00000 0.00013 0.00074 0.00087 1.01613 D37 3.07878 0.00000 0.00046 0.00084 0.00130 3.08009 D38 0.96355 0.00000 0.00055 0.00062 0.00117 0.96471 D39 3.07306 -0.00000 0.00013 0.00076 0.00090 3.07396 D40 -1.14660 0.00000 0.00046 0.00087 0.00133 -1.14527 Item Value Threshold Converged? Maximum Force 0.000156 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.010051 0.010000 NO RMS Displacement 0.001791 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.061886 0.000000 3 O 1.211690 5.885354 0.000000 4 C 1.531024 3.912978 2.436069 0.000000 5 O 6.032873 1.210950 6.947615 4.876858 0.000000 6 C 2.508830 2.553352 3.384358 1.546209 3.566148 7 C 3.883266 1.511249 4.760301 2.548317 2.428377 8 O 1.354515 5.410442 2.254725 2.397693 6.205785 9 N 2.488325 4.350938 2.826724 1.458094 5.395687 10 O 5.260109 1.360464 5.861408 4.318120 2.250866 11 H 2.133870 4.184582 3.175499 1.097045 4.949721 12 H 2.670628 2.837676 3.674556 2.168004 3.619736 13 H 2.768251 2.769955 3.302908 2.165837 3.914222 14 H 4.195759 2.108933 5.216412 2.832469 2.543994 15 H 4.168272 2.131491 4.868204 2.725662 3.063917 16 H 1.880767 6.246568 2.290008 3.228683 7.062799 17 H 2.765923 5.267649 2.969477 2.039959 6.249723 18 H 2.573810 4.692734 2.506303 2.025213 5.833308 19 H 6.162974 1.877217 6.769506 5.259438 2.269967 6 7 8 9 10 6 C 0.000000 7 C 1.536777 0.000000 8 O 3.011136 4.363451 0.000000 9 N 2.469585 2.981369 3.665160 0.000000 10 O 2.897342 2.382531 5.748210 4.601363 0.000000 11 H 2.157590 2.748577 2.541132 2.085601 4.881292 12 H 1.095521 2.175946 2.651852 3.405518 3.263147 13 H 1.096343 2.166471 3.459931 2.710289 2.563080 14 H 2.183399 1.093731 4.465802 3.405659 3.285981 15 H 2.150110 1.096317 4.915878 2.575765 2.704262 16 H 3.838735 5.263726 0.976335 4.355061 6.460851 17 H 3.351140 3.832660 3.900229 1.018760 5.601383 18 H 2.791970 3.510941 3.891718 1.020545 4.647035 19 H 3.796491 3.206377 6.559981 5.573750 0.975746 11 12 13 14 15 11 H 0.000000 12 H 2.505982 0.000000 13 H 3.059431 1.764747 0.000000 14 H 2.586270 2.517287 3.080864 0.000000 15 H 3.016469 3.064720 2.514132 1.769893 0.000000 16 H 3.458474 3.455207 4.105871 5.425694 5.790428 17 H 2.311742 4.177186 3.679231 4.059377 3.402087 18 H 2.913651 3.727620 2.625097 4.148409 3.083017 19 H 5.775390 4.008683 3.470980 3.975308 3.557049 16 17 18 19 16 H 0.000000 17 H 4.516605 0.000000 18 H 4.418946 1.619753 0.000000 19 H 7.250191 6.570445 5.611021 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372421 -0.327469 0.091757 2 6 0 2.683718 -0.116456 -0.024953 3 8 0 -3.120709 0.170322 0.904445 4 6 0 -1.164730 0.376257 -0.532972 5 8 0 3.610638 -0.608830 -0.628930 6 6 0 0.133791 -0.217192 0.060680 7 6 0 1.381640 0.354798 -0.630250 8 8 0 -2.509010 -1.600684 -0.349807 9 7 0 -1.198182 1.822052 -0.346973 10 8 0 2.725450 0.089539 1.319177 11 1 0 -1.179605 0.161490 -1.608687 12 1 0 0.108289 -1.307827 -0.039488 13 1 0 0.170407 0.010008 1.132598 14 1 0 1.404217 0.083165 -1.689473 15 1 0 1.341003 1.448412 -0.564917 16 1 0 -3.277987 -1.975619 0.120648 17 1 0 -1.955300 2.220645 -0.899936 18 1 0 -1.446680 2.014374 0.623992 19 1 0 3.599993 -0.231419 1.609418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7141599 0.5600650 0.5327517 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3739891693 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -551.618236509 A.U. after 8 cycles Convg = 0.9639D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000070554 RMS 0.000010288 Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.00D-01 RLast= 1.43D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00073 0.00169 0.00237 0.00265 0.00358 Eigenvalues --- 0.03275 0.03733 0.03917 0.03952 0.04158 Eigenvalues --- 0.04707 0.04800 0.04999 0.05133 0.05518 Eigenvalues --- 0.05796 0.06658 0.08068 0.09723 0.12056 Eigenvalues --- 0.13563 0.15990 0.16060 0.16171 0.17277 Eigenvalues --- 0.18227 0.19204 0.21285 0.21960 0.23661 Eigenvalues --- 0.25569 0.26973 0.27453 0.27813 0.28853 Eigenvalues --- 0.33577 0.34264 0.34295 0.34384 0.34481 Eigenvalues --- 0.34560 0.36208 0.37573 0.43999 0.44165 Eigenvalues --- 0.46854 0.65072 0.69198 0.77232 0.94055 Eigenvalues --- 1.015541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.04093 0.01760 -0.04375 -0.05601 0.07703 DIIS coeff's: -0.02298 -0.03390 0.00592 0.01698 -0.00365 DIIS coeff's: 0.00204 -0.00120 0.00100 Cosine: 0.945 > 0.500 Length: 1.284 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00041721 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28976 -0.00002 -0.00002 -0.00002 -0.00003 2.28973 R2 2.89322 -0.00002 -0.00001 -0.00004 -0.00005 2.89316 R3 2.55966 0.00007 0.00006 0.00008 0.00014 2.55981 R4 2.28836 -0.00000 0.00000 0.00000 0.00000 2.28837 R5 2.85585 -0.00001 -0.00000 -0.00001 -0.00001 2.85583 R6 2.57090 -0.00004 -0.00002 -0.00004 -0.00006 2.57085 R7 2.92191 0.00000 -0.00001 0.00000 -0.00001 2.92191 R8 2.75540 0.00001 0.00001 0.00002 0.00003 2.75543 R9 2.07312 -0.00000 -0.00001 0.00000 -0.00000 2.07311 R10 2.90409 -0.00001 -0.00001 -0.00002 -0.00003 2.90406 R11 2.07024 0.00000 -0.00000 0.00001 0.00001 2.07024 R12 2.07179 -0.00000 -0.00001 -0.00001 -0.00001 2.07177 R13 2.06685 -0.00000 0.00001 -0.00001 -0.00000 2.06685 R14 2.07174 0.00000 0.00001 0.00001 0.00001 2.07175 R15 1.84501 -0.00002 -0.00004 0.00001 -0.00003 1.84497 R16 1.92518 -0.00000 -0.00001 -0.00000 -0.00001 1.92517 R17 1.92855 -0.00000 -0.00001 0.00000 -0.00000 1.92855 R18 1.84389 -0.00001 -0.00004 0.00001 -0.00003 1.84386 A1 2.17972 0.00001 0.00003 0.00004 0.00007 2.17978 A2 2.14425 -0.00001 -0.00002 -0.00001 -0.00003 2.14422 A3 1.95906 -0.00001 -0.00001 -0.00002 -0.00003 1.95902 A4 2.19756 0.00000 -0.00005 0.00001 -0.00004 2.19752 A5 2.13041 -0.00001 -0.00003 0.00000 -0.00003 2.13038 A6 1.95512 0.00001 0.00008 -0.00002 0.00006 1.95518 A7 1.90643 -0.00000 -0.00003 0.00003 0.00000 1.90643 A8 1.96667 -0.00000 0.00002 -0.00002 -0.00000 1.96667 A9 1.87489 0.00000 0.00000 0.00001 0.00001 1.87491 A10 1.92929 0.00000 -0.00001 0.00003 0.00001 1.92930 A11 1.88886 -0.00000 0.00003 -0.00005 -0.00001 1.88884 A12 1.89535 0.00000 -0.00001 0.00000 -0.00001 1.89534 A13 1.94598 -0.00000 0.00001 -0.00002 -0.00001 1.94597 A14 1.90439 0.00000 0.00004 -0.00001 0.00003 1.90442 A15 1.90064 0.00000 -0.00003 0.00001 -0.00002 1.90063 A16 1.92659 0.00000 -0.00001 0.00006 0.00005 1.92664 A17 1.91275 -0.00000 0.00001 -0.00004 -0.00003 1.91272 A18 1.87181 -0.00000 -0.00001 -0.00001 -0.00002 1.87179 A19 1.98610 -0.00000 0.00009 -0.00000 0.00009 1.98619 A20 1.86780 0.00001 -0.00003 0.00007 0.00005 1.86785 A21 1.89561 -0.00000 -0.00002 -0.00006 -0.00008 1.89553 A22 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A23 1.89061 0.00001 0.00001 0.00003 0.00004 1.89066 A24 1.88202 -0.00000 -0.00007 -0.00004 -0.00011 1.88190 A25 1.85804 -0.00001 -0.00003 -0.00003 -0.00006 1.85799 A26 1.91321 0.00000 0.00003 0.00001 0.00004 1.91325 A27 1.89000 0.00001 0.00005 0.00003 0.00008 1.89008 A28 1.83560 -0.00000 0.00003 -0.00001 0.00002 1.83562 A29 1.84582 0.00000 -0.00001 0.00003 0.00002 1.84584 D1 1.87286 0.00000 -0.00026 0.00015 -0.00011 1.87275 D2 -0.27856 -0.00000 -0.00024 0.00011 -0.00012 -0.27868 D3 -2.36535 -0.00000 -0.00024 0.00012 -0.00012 -2.36547 D4 -1.24994 0.00000 -0.00021 0.00010 -0.00011 -1.25005 D5 2.88183 -0.00000 -0.00019 0.00006 -0.00012 2.88171 D6 0.79504 -0.00000 -0.00018 0.00007 -0.00012 0.79492 D7 -0.01476 -0.00000 -0.00003 -0.00004 -0.00008 -0.01484 D8 3.10848 -0.00000 -0.00008 0.00001 -0.00008 3.10840 D9 2.23667 -0.00000 0.00122 0.00003 0.00125 2.23792 D10 0.08815 0.00000 0.00118 -0.00001 0.00117 0.08932 D11 -1.93933 0.00000 0.00129 0.00003 0.00131 -1.93801 D12 -0.91953 -0.00000 0.00114 -0.00000 0.00114 -0.91839 D13 -3.06804 0.00000 0.00110 -0.00005 0.00105 -3.06699 D14 1.18767 0.00000 0.00121 -0.00001 0.00120 1.18886 D15 0.00048 0.00000 -0.00005 0.00000 -0.00004 0.00043 D16 -3.12716 -0.00000 0.00003 0.00004 0.00007 -3.12709 D17 3.04409 0.00000 0.00003 0.00007 0.00010 3.04419 D18 0.91150 -0.00000 0.00001 0.00001 0.00003 0.91152 D19 -1.12640 -0.00000 0.00003 0.00001 0.00004 -1.12636 D20 -1.06564 0.00000 0.00003 0.00007 0.00010 -1.06554 D21 3.08495 -0.00000 0.00001 0.00002 0.00003 3.08499 D22 1.04705 -0.00000 0.00003 0.00002 0.00005 1.04710 D23 1.00795 0.00000 0.00003 0.00006 0.00009 1.00804 D24 -1.12464 -0.00000 0.00001 0.00001 0.00002 -1.12462 D25 3.12065 -0.00000 0.00002 0.00001 0.00003 3.12068 D26 -1.20066 -0.00000 0.00024 0.00002 0.00026 -1.20040 D27 0.79308 0.00000 0.00031 0.00003 0.00035 0.79342 D28 2.94389 -0.00000 0.00027 -0.00002 0.00025 2.94414 D29 -1.34556 0.00000 0.00034 -0.00001 0.00034 -1.34522 D30 0.87424 0.00000 0.00024 0.00002 0.00026 0.87451 D31 2.86798 0.00000 0.00032 0.00003 0.00035 2.86833 D32 3.07033 -0.00000 0.00006 -0.00029 -0.00023 3.07010 D33 -1.10361 0.00000 0.00009 -0.00019 -0.00010 -1.10371 D34 0.96034 -0.00000 0.00001 -0.00022 -0.00022 0.96013 D35 -1.09311 -0.00000 0.00010 -0.00027 -0.00016 -1.09327 D36 1.01613 0.00000 0.00014 -0.00018 -0.00004 1.01609 D37 3.08009 -0.00000 0.00005 -0.00021 -0.00015 3.07993 D38 0.96471 -0.00000 0.00009 -0.00026 -0.00018 0.96454 D39 3.07396 0.00000 0.00012 -0.00017 -0.00005 3.07390 D40 -1.14527 -0.00000 0.00003 -0.00020 -0.00017 -1.14544 Item Value Threshold Converged? Maximum Force 0.000071 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.002372 0.010000 YES RMS Displacement 0.000417 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2117 -DE/DX = 0.0 ! ! R2 R(1,4) 1.531 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3545 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.211 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5112 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3605 -DE/DX = 0.0 ! ! R7 R(4,6) 1.5462 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4581 -DE/DX = 0.0 ! ! R9 R(4,11) 1.097 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5368 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0963 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0937 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0963 -DE/DX = 0.0 ! ! R15 R(8,16) 0.9763 -DE/DX = 0.0 ! ! R16 R(9,17) 1.0188 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0205 -DE/DX = 0.0 ! ! R18 R(10,19) 0.9757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 124.8887 -DE/DX = 0.0 ! ! A2 A(3,1,8) 122.8566 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.2456 -DE/DX = 0.0 ! ! A4 A(5,2,7) 125.9109 -DE/DX = 0.0 ! ! A5 A(5,2,10) 122.0636 -DE/DX = 0.0 ! ! A6 A(7,2,10) 112.0201 -DE/DX = 0.0 ! ! A7 A(1,4,6) 109.2306 -DE/DX = 0.0 ! ! A8 A(1,4,9) 112.6821 -DE/DX = 0.0 ! ! A9 A(1,4,11) 107.4236 -DE/DX = 0.0 ! ! A10 A(6,4,9) 110.5401 -DE/DX = 0.0 ! ! A11 A(6,4,11) 108.2235 -DE/DX = 0.0 ! ! A12 A(9,4,11) 108.5957 -DE/DX = 0.0 ! ! A13 A(4,6,7) 111.4965 -DE/DX = 0.0 ! ! A14 A(4,6,12) 109.1136 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.8987 -DE/DX = 0.0 ! ! A16 A(7,6,12) 110.3854 -DE/DX = 0.0 ! ! A17 A(7,6,13) 109.5925 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.2466 -DE/DX = 0.0 ! ! A19 A(2,7,6) 113.7949 -DE/DX = 0.0 ! ! A20 A(2,7,14) 107.0173 -DE/DX = 0.0 ! ! A21 A(2,7,15) 108.6103 -DE/DX = 0.0 ! ! A22 A(6,7,14) 111.0839 -DE/DX = 0.0 ! ! A23 A(6,7,15) 108.3242 -DE/DX = 0.0 ! ! A24 A(14,7,15) 107.8316 -DE/DX = 0.0 ! ! A25 A(1,8,16) 106.458 -DE/DX = 0.0 ! ! A26 A(4,9,17) 109.619 -DE/DX = 0.0 ! ! A27 A(4,9,18) 108.2892 -DE/DX = 0.0 ! ! A28 A(17,9,18) 105.1721 -DE/DX = 0.0 ! ! A29 A(2,10,19) 105.7578 -DE/DX = 0.0 ! ! D1 D(3,1,4,6) 107.3067 -DE/DX = 0.0 ! ! D2 D(3,1,4,9) -15.9602 -DE/DX = 0.0 ! ! D3 D(3,1,4,11) -135.5247 -DE/DX = 0.0 ! ! D4 D(8,1,4,6) -71.6163 -DE/DX = 0.0 ! ! D5 D(8,1,4,9) 165.1168 -DE/DX = 0.0 ! ! D6 D(8,1,4,11) 45.5522 -DE/DX = 0.0 ! ! D7 D(3,1,8,16) -0.8457 -DE/DX = 0.0 ! ! D8 D(4,1,8,16) 178.1027 -DE/DX = 0.0 ! ! D9 D(5,2,7,6) 128.1516 -DE/DX = 0.0 ! ! D10 D(5,2,7,14) 5.0508 -DE/DX = 0.0 ! ! D11 D(5,2,7,15) -111.1152 -DE/DX = 0.0 ! ! D12 D(10,2,7,6) -52.685 -DE/DX = 0.0 ! ! D13 D(10,2,7,14) -175.7858 -DE/DX = 0.0 ! ! D14 D(10,2,7,15) 68.0483 -DE/DX = 0.0 ! ! D15 D(5,2,10,19) 0.0272 -DE/DX = 0.0 ! ! D16 D(7,2,10,19) -179.1733 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) 174.4133 -DE/DX = 0.0 ! ! D18 D(1,4,6,12) 52.225 -DE/DX = 0.0 ! ! D19 D(1,4,6,13) -64.5382 -DE/DX = 0.0 ! ! D20 D(9,4,6,7) -61.0569 -DE/DX = 0.0 ! ! D21 D(9,4,6,12) 176.7549 -DE/DX = 0.0 ! ! D22 D(9,4,6,13) 59.9917 -DE/DX = 0.0 ! ! D23 D(11,4,6,7) 57.7513 -DE/DX = 0.0 ! ! D24 D(11,4,6,12) -64.4369 -DE/DX = 0.0 ! ! D25 D(11,4,6,13) 178.7999 -DE/DX = 0.0 ! ! D26 D(1,4,9,17) -68.7929 -DE/DX = 0.0 ! ! D27 D(1,4,9,18) 45.4399 -DE/DX = 0.0 ! ! D28 D(6,4,9,17) 168.6724 -DE/DX = 0.0 ! ! D29 D(6,4,9,18) -77.0949 -DE/DX = 0.0 ! ! D30 D(11,4,9,17) 50.0905 -DE/DX = 0.0 ! ! D31 D(11,4,9,18) 164.3232 -DE/DX = 0.0 ! ! D32 D(4,6,7,2) 175.917 -DE/DX = 0.0 ! ! D33 D(4,6,7,14) -63.2322 -DE/DX = 0.0 ! ! D34 D(4,6,7,15) 55.0236 -DE/DX = 0.0 ! ! D35 D(12,6,7,2) -62.6306 -DE/DX = 0.0 ! ! D36 D(12,6,7,14) 58.2201 -DE/DX = 0.0 ! ! D37 D(12,6,7,15) 176.476 -DE/DX = 0.0 ! ! D38 D(13,6,7,2) 55.274 -DE/DX = 0.0 ! ! D39 D(13,6,7,14) 176.1248 -DE/DX = 0.0 ! ! D40 D(13,6,7,15) -65.6194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.061886 0.000000 3 O 1.211690 5.885354 0.000000 4 C 1.531024 3.912978 2.436069 0.000000 5 O 6.032873 1.210950 6.947615 4.876858 0.000000 6 C 2.508830 2.553352 3.384358 1.546209 3.566148 7 C 3.883266 1.511249 4.760301 2.548317 2.428377 8 O 1.354515 5.410442 2.254725 2.397693 6.205785 9 N 2.488325 4.350938 2.826724 1.458094 5.395687 10 O 5.260109 1.360464 5.861408 4.318120 2.250866 11 H 2.133870 4.184582 3.175499 1.097045 4.949721 12 H 2.670628 2.837676 3.674556 2.168004 3.619736 13 H 2.768251 2.769955 3.302908 2.165837 3.914222 14 H 4.195759 2.108933 5.216412 2.832469 2.543994 15 H 4.168272 2.131491 4.868204 2.725662 3.063917 16 H 1.880767 6.246568 2.290008 3.228683 7.062799 17 H 2.765923 5.267649 2.969477 2.039959 6.249723 18 H 2.573810 4.692734 2.506303 2.025213 5.833308 19 H 6.162974 1.877217 6.769506 5.259438 2.269967 6 7 8 9 10 6 C 0.000000 7 C 1.536777 0.000000 8 O 3.011136 4.363451 0.000000 9 N 2.469585 2.981369 3.665160 0.000000 10 O 2.897342 2.382531 5.748210 4.601363 0.000000 11 H 2.157590 2.748577 2.541132 2.085601 4.881292 12 H 1.095521 2.175946 2.651852 3.405518 3.263147 13 H 1.096343 2.166471 3.459931 2.710289 2.563080 14 H 2.183399 1.093731 4.465802 3.405659 3.285981 15 H 2.150110 1.096317 4.915878 2.575765 2.704262 16 H 3.838735 5.263726 0.976335 4.355061 6.460851 17 H 3.351140 3.832660 3.900229 1.018760 5.601383 18 H 2.791970 3.510941 3.891718 1.020545 4.647035 19 H 3.796491 3.206377 6.559981 5.573750 0.975746 11 12 13 14 15 11 H 0.000000 12 H 2.505982 0.000000 13 H 3.059431 1.764747 0.000000 14 H 2.586270 2.517287 3.080864 0.000000 15 H 3.016469 3.064720 2.514132 1.769893 0.000000 16 H 3.458474 3.455207 4.105871 5.425694 5.790428 17 H 2.311742 4.177186 3.679231 4.059377 3.402087 18 H 2.913651 3.727620 2.625097 4.148409 3.083017 19 H 5.775390 4.008683 3.470980 3.975308 3.557049 16 17 18 19 16 H 0.000000 17 H 4.516605 0.000000 18 H 4.418946 1.619753 0.000000 19 H 7.250191 6.570445 5.611021 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372421 -0.327469 0.091757 2 6 0 2.683718 -0.116456 -0.024953 3 8 0 -3.120709 0.170322 0.904445 4 6 0 -1.164730 0.376257 -0.532972 5 8 0 3.610638 -0.608830 -0.628930 6 6 0 0.133791 -0.217192 0.060680 7 6 0 1.381640 0.354798 -0.630250 8 8 0 -2.509010 -1.600684 -0.349807 9 7 0 -1.198182 1.822052 -0.346973 10 8 0 2.725450 0.089539 1.319177 11 1 0 -1.179605 0.161490 -1.608687 12 1 0 0.108289 -1.307827 -0.039488 13 1 0 0.170407 0.010008 1.132598 14 1 0 1.404217 0.083165 -1.689473 15 1 0 1.341003 1.448412 -0.564917 16 1 0 -3.277987 -1.975619 0.120648 17 1 0 -1.955300 2.220645 -0.899936 18 1 0 -1.446680 2.014374 0.623992 19 1 0 3.599993 -0.231419 1.609418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7141599 0.5600650 0.5327517 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20775 -19.19453 -19.15141 -19.13641 -14.32725 Alpha occ. eigenvalues -- -10.32670 -10.31879 -10.24051 -10.20341 -10.19898 Alpha occ. eigenvalues -- -1.11552 -1.10204 -1.02605 -1.01111 -0.90357 Alpha occ. eigenvalues -- -0.79759 -0.73202 -0.65647 -0.60100 -0.59302 Alpha occ. eigenvalues -- -0.52452 -0.50777 -0.49183 -0.48196 -0.46752 Alpha occ. eigenvalues -- -0.45745 -0.45579 -0.44027 -0.41361 -0.40360 Alpha occ. eigenvalues -- -0.39293 -0.37486 -0.36250 -0.35337 -0.32911 Alpha occ. eigenvalues -- -0.31596 -0.28987 -0.26974 -0.25613 Alpha virt. eigenvalues -- -0.00465 0.01533 0.06341 0.07389 0.08158 Alpha virt. eigenvalues -- 0.11425 0.13746 0.14864 0.15985 0.16710 Alpha virt. eigenvalues -- 0.18744 0.20237 0.21588 0.24097 0.24764 Alpha virt. eigenvalues -- 0.25634 0.29611 0.35202 0.36194 0.36812 Alpha virt. eigenvalues -- 0.50014 0.51514 0.53953 0.54808 0.56210 Alpha virt. eigenvalues -- 0.58920 0.60218 0.63060 0.64244 0.66090 Alpha virt. eigenvalues -- 0.67046 0.70072 0.71557 0.72533 0.74317 Alpha virt. eigenvalues -- 0.76034 0.78189 0.78530 0.81090 0.82836 Alpha virt. eigenvalues -- 0.84794 0.86131 0.86775 0.89212 0.90143 Alpha virt. eigenvalues -- 0.91828 0.92401 0.93429 0.94323 0.95370 Alpha virt. eigenvalues -- 0.96737 0.97567 1.00287 1.04394 1.06158 Alpha virt. eigenvalues -- 1.06914 1.10072 1.10564 1.14630 1.16874 Alpha virt. eigenvalues -- 1.23491 1.27038 1.33630 1.37267 1.38465 Alpha virt. eigenvalues -- 1.39947 1.44371 1.47988 1.51398 1.52215 Alpha virt. eigenvalues -- 1.58182 1.63992 1.65860 1.68591 1.70315 Alpha virt. eigenvalues -- 1.72243 1.74938 1.75130 1.78360 1.80051 Alpha virt. eigenvalues -- 1.80723 1.81136 1.83407 1.85391 1.86424 Alpha virt. eigenvalues -- 1.90830 1.93819 1.94422 1.96209 1.99530 Alpha virt. eigenvalues -- 2.00410 2.04637 2.08116 2.10350 2.17117 Alpha virt. eigenvalues -- 2.17955 2.19593 2.30757 2.35122 2.36339 Alpha virt. eigenvalues -- 2.38112 2.41187 2.41530 2.47748 2.48839 Alpha virt. eigenvalues -- 2.55080 2.58076 2.61862 2.64021 2.67366 Alpha virt. eigenvalues -- 2.69759 2.76054 2.78616 2.84601 2.87424 Alpha virt. eigenvalues -- 2.96493 2.98718 3.08272 3.09448 3.74016 Alpha virt. eigenvalues -- 3.82431 3.91721 4.06734 4.08390 4.22007 Alpha virt. eigenvalues -- 4.31017 4.36516 4.50461 4.64090 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.551011 2 C 0.560645 3 O -0.463076 4 C -0.063452 5 O -0.460815 6 C -0.278158 7 C -0.332839 8 O -0.562449 9 N -0.696312 10 O -0.564018 11 H 0.163676 12 H 0.166056 13 H 0.167602 14 H 0.167452 15 H 0.203080 16 H 0.411786 17 H 0.308344 18 H 0.313644 19 H 0.407821 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.551011 2 C 0.560645 3 O -0.463076 4 C 0.100223 5 O -0.460815 6 C 0.055501 7 C 0.037693 8 O -0.150663 9 N -0.074323 10 O -0.156197 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2060.0486 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7820 Y= -0.4850 Z= 0.4504 Tot= 1.9009 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H9N1O4\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_glutamic_acid_3596\\0,1\C,1.818681 5051,-1.5608519898,-0.0132893825\C,-2.2678456705,1.4112646896,0.285893 0532\O,2.2860377552,-2.0886048618,-0.9988078153\C,1.3291587765,-0.1118 183666,0.055292886\O,-2.9687756356,1.9284696079,1.1270808226\C,-0.2159 690687,-0.0983717407,0.1115127411\C,-0.7595267571,1.3237962677,0.32047 95269\O,1.6511445847,-2.2148332935,1.1609982568\N,1.8075687318,0.69666 17759,-1.0598400619\O,-2.7860203959,0.8446889571,-0.8372044125\H,1.710 2051293,0.3197908185,0.9891162148\H,-0.551272693,-0.7576324813,0.91966 71599\H,-0.60900954,-0.5080445588,-0.8263864961\H,-0.4372951264,1.7306 538835,1.2832260739\H,-0.3535608572,1.9673768954,-0.4687649981\H,1.959 3451375,-3.1296034182,1.0145800908\H,2.8136253414,0.8335405396,-0.9762 529105\H,1.6812673894,0.1623859206,-1.9201359838\H,-3.7523690815,0.963 0235303,-0.7720364795\\Version=IA64L-G03RevC.02\State=1-A\HF=-551.6182 365\RMSD=9.639e-09\RMSF=2.051e-05\Dipole=0.4407435,-0.6020967,-0.05064 22\PG=C01 [X(C5H9N1O4)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 14 minutes 19.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:22:33 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3156.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- L_glutamic_acid_3596 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.8186815051,-1.5608519898,-0.0132893825 C,0,-2.2678456705,1.4112646896,0.2858930532 O,0,2.2860377552,-2.0886048618,-0.9988078153 C,0,1.3291587765,-0.1118183666,0.055292886 O,0,-2.9687756356,1.9284696079,1.1270808226 C,0,-0.2159690687,-0.0983717407,0.1115127411 C,0,-0.7595267571,1.3237962677,0.3204795269 O,0,1.6511445847,-2.2148332935,1.1609982568 N,0,1.8075687318,0.6966617759,-1.0598400619 O,0,-2.7860203959,0.8446889571,-0.8372044125 H,0,1.7102051293,0.3197908185,0.9891162148 H,0,-0.551272693,-0.7576324813,0.9196671599 H,0,-0.60900954,-0.5080445588,-0.8263864961 H,0,-0.4372951264,1.7306538835,1.2832260739 H,0,-0.3535608572,1.9673768954,-0.4687649981 H,0,1.9593451375,-3.1296034182,1.0145800908 H,0,2.8136253414,0.8335405396,-0.9762529105 H,0,1.6812673894,0.1623859206,-1.9201359838 H,0,-3.7523690815,0.9630235303,-0.7720364795 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.061886 0.000000 3 O 1.211690 5.885354 0.000000 4 C 1.531024 3.912978 2.436069 0.000000 5 O 6.032873 1.210950 6.947615 4.876858 0.000000 6 C 2.508830 2.553352 3.384358 1.546209 3.566148 7 C 3.883266 1.511249 4.760301 2.548317 2.428377 8 O 1.354515 5.410442 2.254725 2.397693 6.205785 9 N 2.488325 4.350938 2.826724 1.458094 5.395687 10 O 5.260109 1.360464 5.861408 4.318120 2.250866 11 H 2.133870 4.184582 3.175499 1.097045 4.949721 12 H 2.670628 2.837676 3.674556 2.168004 3.619736 13 H 2.768251 2.769955 3.302908 2.165837 3.914222 14 H 4.195759 2.108933 5.216412 2.832469 2.543994 15 H 4.168272 2.131491 4.868204 2.725662 3.063917 16 H 1.880767 6.246568 2.290008 3.228683 7.062799 17 H 2.765923 5.267649 2.969477 2.039959 6.249723 18 H 2.573810 4.692734 2.506303 2.025213 5.833308 19 H 6.162974 1.877217 6.769506 5.259438 2.269967 6 7 8 9 10 6 C 0.000000 7 C 1.536777 0.000000 8 O 3.011136 4.363451 0.000000 9 N 2.469585 2.981369 3.665160 0.000000 10 O 2.897342 2.382531 5.748210 4.601363 0.000000 11 H 2.157590 2.748577 2.541132 2.085601 4.881292 12 H 1.095521 2.175946 2.651852 3.405518 3.263147 13 H 1.096343 2.166471 3.459931 2.710289 2.563080 14 H 2.183399 1.093731 4.465802 3.405659 3.285981 15 H 2.150110 1.096317 4.915878 2.575765 2.704262 16 H 3.838735 5.263726 0.976335 4.355061 6.460851 17 H 3.351140 3.832660 3.900229 1.018760 5.601383 18 H 2.791970 3.510941 3.891718 1.020545 4.647035 19 H 3.796491 3.206377 6.559981 5.573750 0.975746 11 12 13 14 15 11 H 0.000000 12 H 2.505982 0.000000 13 H 3.059431 1.764747 0.000000 14 H 2.586270 2.517287 3.080864 0.000000 15 H 3.016469 3.064720 2.514132 1.769893 0.000000 16 H 3.458474 3.455207 4.105871 5.425694 5.790428 17 H 2.311742 4.177186 3.679231 4.059377 3.402087 18 H 2.913651 3.727620 2.625097 4.148409 3.083017 19 H 5.775390 4.008683 3.470980 3.975308 3.557049 16 17 18 19 16 H 0.000000 17 H 4.516605 0.000000 18 H 4.418946 1.619753 0.000000 19 H 7.250191 6.570445 5.611021 0.000000 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372421 -0.327469 0.091757 2 6 0 2.683718 -0.116456 -0.024953 3 8 0 -3.120709 0.170322 0.904445 4 6 0 -1.164730 0.376257 -0.532972 5 8 0 3.610638 -0.608830 -0.628930 6 6 0 0.133791 -0.217192 0.060680 7 6 0 1.381640 0.354798 -0.630250 8 8 0 -2.509010 -1.600684 -0.349807 9 7 0 -1.198182 1.822052 -0.346973 10 8 0 2.725450 0.089539 1.319177 11 1 0 -1.179605 0.161490 -1.608687 12 1 0 0.108289 -1.307827 -0.039488 13 1 0 0.170407 0.010008 1.132598 14 1 0 1.404217 0.083165 -1.689473 15 1 0 1.341003 1.448412 -0.564917 16 1 0 -3.277987 -1.975619 0.120648 17 1 0 -1.955300 2.220645 -0.899936 18 1 0 -1.446680 2.014374 0.623992 19 1 0 3.599993 -0.231419 1.609418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7141599 0.5600650 0.5327517 135 basis functions, 204 primitive gaussians, 135 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.3739891693 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -548.028326789 A.U. after 12 cycles Convg = 0.5644D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 135 NOA= 39 NOB= 39 NVA= 96 NVB= 96 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 C Isotropic = 46.2209 Anisotropy = 90.6183 XX= 68.9975 YX= -47.1511 ZX= 11.5002 XY= -60.7676 YY= -19.6998 ZY= -8.0544 XZ= 5.8310 YZ= -21.7932 ZZ= 89.3651 Eigenvalues: -45.9130 77.9427 106.6331 2 C Isotropic = 50.8520 Anisotropy = 90.4716 XX= 68.0592 YX= 13.3800 ZX= -36.7471 XY= 9.7039 YY= 104.6912 ZY= -8.6610 XZ= -61.3440 YZ= 2.9403 ZZ= -20.1944 Eigenvalues: -42.0720 83.4616 111.1664 3 O Isotropic = -55.1054 Anisotropy = 565.5525 XX= -38.3774 YX= -66.4496 ZX= 257.3932 XY= -58.4693 YY= -198.7156 ZY= -173.7984 XZ= 229.7057 YZ= -159.3868 ZZ= 71.7767 Eigenvalues: -297.0595 -190.1863 321.9295 4 C Isotropic = 156.0954 Anisotropy = 24.4760 XX= 163.1153 YX= 10.6223 ZX= -3.0453 XY= 1.4938 YY= 167.6943 ZY= -0.4658 XZ= -2.9898 YZ= -5.8356 ZZ= 137.4766 Eigenvalues: 136.9241 158.9494 172.4127 5 O Isotropic = -79.8840 Anisotropy = 535.8572 XX= -153.5315 YX= 180.9323 ZX= 9.2103 XY= 193.9267 YY= 179.9224 ZY= -99.9120 XZ= 31.0679 YZ= -103.3647 ZZ= -266.0430 Eigenvalues: -321.2779 -195.7283 277.3541 6 C Isotropic = 175.9263 Anisotropy = 27.9613 XX= 192.1314 YX= -6.5175 ZX= 5.3430 XY= 0.7762 YY= 170.5254 ZY= -6.0437 XZ= 7.8486 YZ= -9.3486 ZZ= 165.1220 Eigenvalues: 159.2154 173.9963 194.5672 7 C Isotropic = 174.2377 Anisotropy = 36.8013 XX= 191.8977 YX= -5.9422 ZX= 14.1642 XY= -3.8911 YY= 153.0584 ZY= -7.6640 XZ= 7.2497 YZ= -4.0803 ZZ= 177.7570 Eigenvalues: 151.5658 172.3755 198.7719 8 O Isotropic = 165.8815 Anisotropy = 166.7469 XX= 83.3084 YX= -46.3488 ZX= 75.7503 XY= 58.9626 YY= 268.8286 ZY= -15.0286 XZ= 107.3976 YZ= 62.2498 ZZ= 145.5076 Eigenvalues: 17.3982 203.2002 277.0461 9 N Isotropic = 248.7221 Anisotropy = 26.2990 XX= 228.5649 YX= -12.1332 ZX= 6.1068 XY= -11.8911 YY= 255.3224 ZY= -1.1265 XZ= 13.5210 YZ= 1.0290 ZZ= 262.2790 Eigenvalues: 221.8756 258.0360 266.2548 10 O Isotropic = 159.2921 Anisotropy = 178.9452 XX= 36.8840 YX= 58.2474 ZX= -35.3415 XY= 78.9319 YY= 167.7193 ZY= 39.6424 XZ= 80.3485 YZ= -18.0981 ZZ= 273.2729 Eigenvalues: 6.4966 192.7908 278.5889 11 H Isotropic = 28.9200 Anisotropy = 6.8571 XX= 26.8824 YX= 0.5409 ZX= 1.8969 XY= 0.5778 YY= 27.6443 ZY= 2.3231 XZ= 1.1623 YZ= 1.9976 ZZ= 32.2333 Eigenvalues: 26.4755 26.7932 33.4914 12 H Isotropic = 29.8791 Anisotropy = 7.7803 XX= 30.9956 YX= 0.3880 ZX= -0.4592 XY= 0.6174 YY= 34.9938 ZY= 0.2317 XZ= 0.6127 YZ= -0.9295 ZZ= 23.6479 Eigenvalues: 23.6360 30.9353 35.0659 13 H Isotropic = 29.9539 Anisotropy = 6.8778 XX= 31.4547 YX= -0.2302 ZX= 0.9025 XY= -0.7600 YY= 24.3817 ZY= -0.7902 XZ= 1.5600 YZ= 0.2372 ZZ= 34.0253 Eigenvalues: 24.3434 30.9792 34.5391 14 H Isotropic = 30.0002 Anisotropy = 8.3256 XX= 30.3494 YX= -0.3428 ZX= -0.6780 XY= -0.9308 YY= 24.7249 ZY= 0.4699 XZ= -2.2911 YZ= 2.1033 ZZ= 34.9264 Eigenvalues: 24.5291 29.9209 35.5507 15 H Isotropic = 28.1865 Anisotropy = 5.6198 XX= 29.8120 YX= -0.1468 ZX= -0.7395 XY= -0.3087 YY= 31.8366 ZY= -0.6940 XZ= 0.3942 YZ= -0.9533 ZZ= 22.9107 Eigenvalues: 22.8301 29.7963 31.9330 16 H Isotropic = 26.6491 Anisotropy = 13.6246 XX= 28.4762 YX= 5.4464 ZX= -0.1780 XY= 8.1651 YY= 28.4408 ZY= -4.6100 XZ= 0.4021 YZ= -2.3920 ZZ= 23.0303 Eigenvalues: 19.5516 24.6634 35.7322 17 H Isotropic = 31.6013 Anisotropy = 17.2424 XX= 30.9921 YX= -6.8867 ZX= 6.0372 XY= -6.3105 YY= 33.2411 ZY= -4.2148 XZ= 5.7406 YZ= -4.9149 ZZ= 30.5706 Eigenvalues: 24.4327 27.2749 43.0962 18 H Isotropic = 31.2371 Anisotropy = 14.2036 XX= 26.2067 YX= -0.9865 ZX= -2.9949 XY= -2.0102 YY= 30.4223 ZY= 5.4976 XZ= -3.0762 YZ= 4.8784 ZZ= 37.0823 Eigenvalues: 25.4091 27.5961 40.7061 19 H Isotropic = 26.8232 Anisotropy = 13.2284 XX= 28.8767 YX= -0.1211 ZX= 5.7120 XY= 0.2305 YY= 24.6482 ZY= -1.9232 XZ= 9.1182 YZ= -3.2047 ZZ= 26.9447 Eigenvalues: 19.6369 25.1906 35.6422 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17164 -19.15748 -19.12057 -19.10401 -14.30600 Alpha occ. eigenvalues -- -10.31401 -10.30498 -10.22738 -10.19044 -10.18553 Alpha occ. eigenvalues -- -1.15542 -1.14107 -1.06473 -1.04876 -0.93166 Alpha occ. eigenvalues -- -0.82210 -0.75500 -0.67431 -0.61397 -0.60675 Alpha occ. eigenvalues -- -0.54162 -0.52236 -0.49416 -0.48560 -0.48063 Alpha occ. eigenvalues -- -0.47216 -0.46397 -0.45159 -0.41769 -0.40462 Alpha occ. eigenvalues -- -0.39694 -0.38038 -0.36826 -0.35514 -0.32892 Alpha occ. eigenvalues -- -0.31492 -0.29442 -0.27244 -0.25153 Alpha virt. eigenvalues -- 0.00942 0.03159 0.10578 0.11495 0.12300 Alpha virt. eigenvalues -- 0.15040 0.17929 0.18572 0.19234 0.20689 Alpha virt. eigenvalues -- 0.22226 0.23371 0.24796 0.26833 0.27803 Alpha virt. eigenvalues -- 0.28592 0.33865 0.38590 0.43039 0.45260 Alpha virt. eigenvalues -- 0.67502 0.69092 0.71632 0.73477 0.73997 Alpha virt. eigenvalues -- 0.76110 0.77483 0.80073 0.82566 0.84070 Alpha virt. eigenvalues -- 0.85727 0.89303 0.89998 0.94930 0.96197 Alpha virt. eigenvalues -- 0.97846 0.99475 1.02473 1.05051 1.07994 Alpha virt. eigenvalues -- 1.10901 1.12816 1.14485 1.25213 1.27722 Alpha virt. eigenvalues -- 1.33437 1.36283 1.38459 1.44364 1.45278 Alpha virt. eigenvalues -- 1.47694 1.54316 1.59681 1.59970 1.60961 Alpha virt. eigenvalues -- 1.62558 1.63141 1.66961 1.68071 1.69660 Alpha virt. eigenvalues -- 1.76421 1.92066 1.98456 2.00190 2.03415 Alpha virt. eigenvalues -- 2.04796 2.06561 2.07074 2.09131 2.13893 Alpha virt. eigenvalues -- 2.19884 2.23048 2.24782 2.27016 2.28861 Alpha virt. eigenvalues -- 2.30093 2.41105 2.44945 2.48924 2.52861 Alpha virt. eigenvalues -- 2.57812 2.61470 2.62107 2.63783 2.65441 Alpha virt. eigenvalues -- 2.70067 2.77072 2.78384 2.86109 2.88161 Alpha virt. eigenvalues -- 2.93171 2.95993 3.15167 3.18607 3.38943 Alpha virt. eigenvalues -- 3.42871 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.649616 2 C 0.623856 3 O -0.499610 4 C -0.168385 5 O -0.497094 6 C -0.265203 7 C -0.372231 8 O -0.472103 9 N -0.475287 10 O -0.472157 11 H 0.207737 12 H 0.177907 13 H 0.183673 14 H 0.186513 15 H 0.224786 16 H 0.284666 17 H 0.199666 18 H 0.203477 19 H 0.280172 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.649616 2 C 0.623856 3 O -0.499610 4 C 0.039352 5 O -0.497094 6 C 0.096377 7 C 0.039069 8 O -0.187437 9 N -0.072144 10 O -0.191985 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2058.8082 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8339 Y= -0.5244 Z= 0.5302 Tot= 1.9797 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H9N1O4\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_glutamic_acid_3596\ \0,1\C,0,1.8186815051,-1.5608519898,-0.0132893825\C,0,-2.2678456705,1. 4112646896,0.2858930532\O,0,2.2860377552,-2.0886048618,-0.9988078153\C ,0,1.3291587765,-0.1118183666,0.055292886\O,0,-2.9687756356,1.92846960 79,1.1270808226\C,0,-0.2159690687,-0.0983717407,0.1115127411\C,0,-0.75 95267571,1.3237962677,0.3204795269\O,0,1.6511445847,-2.2148332935,1.16 09982568\N,0,1.8075687318,0.6966617759,-1.0598400619\O,0,-2.7860203959 ,0.8446889571,-0.8372044125\H,0,1.7102051293,0.3197908185,0.9891162148 \H,0,-0.551272693,-0.7576324813,0.9196671599\H,0,-0.60900954,-0.508044 5588,-0.8263864961\H,0,-0.4372951264,1.7306538835,1.2832260739\H,0,-0. 3535608572,1.9673768954,-0.4687649981\H,0,1.9593451375,-3.1296034182,1 .0145800908\H,0,2.8136253414,0.8335405396,-0.9762529105\H,0,1.68126738 94,0.1623859206,-1.9201359838\H,0,-3.7523690815,0.9630235303,-0.772036 4795\\Version=IA64L-G03RevC.02\State=1-A\HF=-548.0283268\RMSD=5.644e-0 9\Dipole=0.4390404,-0.640072,-0.0646693\PG=C01 [X(C5H9N1O4)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 40.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:23:14 2006.