Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32179.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------- homogentisic_acid_3825 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2844 -2.1985 -0.3458 C 0.1209 -2.2126 -0.353 C -1.2544 0.2336 -0.3693 C 0.8834 1.541 -0.2933 C -1.9775 -0.9737 -0.3538 C 0.8447 -1.0029 -0.3628 C 0.1602 0.2408 -0.3685 C 1.1441 1.9839 1.0652 O -3.2334 -0.959 -0.3365 O 2.1019 -1.0555 -0.3468 O 1.7454 3.0318 1.2609 O 0.7943 1.3684 2.0625 H -1.7968 -3.084 -0.3297 H 0.6119 -3.1108 -0.3426 H -1.7725 1.1175 -0.3647 H 0.3173 2.3209 -0.8118 H 1.8317 1.4759 -0.8334 H -3.6708 -0.1944 -0.3306 H 2.5276 -1.8261 -0.329 H 1.9063 3.3039 2.0831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 estimate D2E/DX2 ! ! R2 R(1,5) 1.4073 estimate D2E/DX2 ! ! R3 R(1,13) 1.0232 estimate D2E/DX2 ! ! R4 R(2,6) 1.4097 estimate D2E/DX2 ! ! R5 R(2,14) 1.0237 estimate D2E/DX2 ! ! R6 R(3,5) 1.4074 estimate D2E/DX2 ! ! R7 R(3,7) 1.4146 estimate D2E/DX2 ! ! R8 R(3,15) 1.0246 estimate D2E/DX2 ! ! R9 R(4,7) 1.4897 estimate D2E/DX2 ! ! R10 R(4,8) 1.4525 estimate D2E/DX2 ! ! R11 R(4,16) 1.0943 estimate D2E/DX2 ! ! R12 R(4,17) 1.0933 estimate D2E/DX2 ! ! R13 R(5,9) 1.2561 estimate D2E/DX2 ! ! R14 R(6,7) 1.4196 estimate D2E/DX2 ! ! R15 R(6,10) 1.2584 estimate D2E/DX2 ! ! R16 R(8,11) 1.2239 estimate D2E/DX2 ! ! R17 R(8,12) 1.223 estimate D2E/DX2 ! ! R18 R(9,18) 0.8809 estimate D2E/DX2 ! ! R19 R(10,19) 0.8805 estimate D2E/DX2 ! ! R20 R(11,20) 0.8809 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.077 estimate D2E/DX2 ! ! A2 A(2,1,13) 119.4821 estimate D2E/DX2 ! ! A3 A(5,1,13) 120.4401 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.3196 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.2325 estimate D2E/DX2 ! ! A6 A(6,2,14) 120.4456 estimate D2E/DX2 ! ! A7 A(5,3,7) 121.2082 estimate D2E/DX2 ! ! A8 A(5,3,15) 118.6987 estimate D2E/DX2 ! ! A9 A(7,3,15) 120.0847 estimate D2E/DX2 ! ! A10 A(7,4,8) 113.609 estimate D2E/DX2 ! ! A11 A(7,4,16) 110.3019 estimate D2E/DX2 ! ! A12 A(7,4,17) 110.1322 estimate D2E/DX2 ! ! A13 A(8,4,16) 108.5836 estimate D2E/DX2 ! ! A14 A(8,4,17) 108.9375 estimate D2E/DX2 ! ! A15 A(16,4,17) 104.8966 estimate D2E/DX2 ! ! A16 A(1,5,3) 119.5775 estimate D2E/DX2 ! ! A17 A(1,5,9) 120.1667 estimate D2E/DX2 ! ! A18 A(3,5,9) 120.2533 estimate D2E/DX2 ! ! A19 A(2,6,7) 120.2802 estimate D2E/DX2 ! ! A20 A(2,6,10) 118.4885 estimate D2E/DX2 ! ! A21 A(7,6,10) 121.2234 estimate D2E/DX2 ! ! A22 A(3,7,4) 119.3362 estimate D2E/DX2 ! ! A23 A(3,7,6) 118.5355 estimate D2E/DX2 ! ! A24 A(4,7,6) 122.0292 estimate D2E/DX2 ! ! A25 A(4,8,11) 119.9215 estimate D2E/DX2 ! ! A26 A(4,8,12) 123.9098 estimate D2E/DX2 ! ! A27 A(11,8,12) 116.1686 estimate D2E/DX2 ! ! A28 A(5,9,18) 120.4451 estimate D2E/DX2 ! ! A29 A(6,10,19) 121.3205 estimate D2E/DX2 ! ! A30 A(8,11,20) 120.2293 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.2566 estimate D2E/DX2 ! ! D2 D(5,1,2,14) 179.715 estimate D2E/DX2 ! ! D3 D(13,1,2,6) -179.42 estimate D2E/DX2 ! ! D4 D(13,1,2,14) 0.0384 estimate D2E/DX2 ! ! D5 D(2,1,5,3) 0.0129 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -179.4257 estimate D2E/DX2 ! ! D7 D(13,1,5,3) 179.6864 estimate D2E/DX2 ! ! D8 D(13,1,5,9) 0.2478 estimate D2E/DX2 ! ! D9 D(1,2,6,7) -0.1409 estimate D2E/DX2 ! ! D10 D(1,2,6,10) 178.8478 estimate D2E/DX2 ! ! D11 D(14,2,6,7) -179.5927 estimate D2E/DX2 ! ! D12 D(14,2,6,10) -0.604 estimate D2E/DX2 ! ! D13 D(7,3,5,1) -0.4038 estimate D2E/DX2 ! ! D14 D(7,3,5,9) 179.0343 estimate D2E/DX2 ! ! D15 D(15,3,5,1) -179.3449 estimate D2E/DX2 ! ! D16 D(15,3,5,9) 0.0933 estimate D2E/DX2 ! ! D17 D(5,3,7,4) -175.9412 estimate D2E/DX2 ! ! D18 D(5,3,7,6) 0.5132 estimate D2E/DX2 ! ! D19 D(15,3,7,4) 2.9853 estimate D2E/DX2 ! ! D20 D(15,3,7,6) 179.4397 estimate D2E/DX2 ! ! D21 D(8,4,7,3) 88.9493 estimate D2E/DX2 ! ! D22 D(8,4,7,6) -87.3763 estimate D2E/DX2 ! ! D23 D(16,4,7,3) -33.2274 estimate D2E/DX2 ! ! D24 D(16,4,7,6) 150.447 estimate D2E/DX2 ! ! D25 D(17,4,7,3) -148.5402 estimate D2E/DX2 ! ! D26 D(17,4,7,6) 35.1342 estimate D2E/DX2 ! ! D27 D(7,4,8,11) 179.1983 estimate D2E/DX2 ! ! D28 D(7,4,8,12) -0.9161 estimate D2E/DX2 ! ! D29 D(16,4,8,11) -57.6784 estimate D2E/DX2 ! ! D30 D(16,4,8,12) 122.2073 estimate D2E/DX2 ! ! D31 D(17,4,8,11) 56.031 estimate D2E/DX2 ! ! D32 D(17,4,8,12) -124.0834 estimate D2E/DX2 ! ! D33 D(1,5,9,18) 179.1832 estimate D2E/DX2 ! ! D34 D(3,5,9,18) -0.2516 estimate D2E/DX2 ! ! D35 D(2,6,7,3) -0.2387 estimate D2E/DX2 ! ! D36 D(2,6,7,4) 176.1152 estimate D2E/DX2 ! ! D37 D(10,6,7,3) -179.1993 estimate D2E/DX2 ! ! D38 D(10,6,7,4) -2.8454 estimate D2E/DX2 ! ! D39 D(2,6,10,19) -0.064 estimate D2E/DX2 ! ! D40 D(7,6,10,19) 178.9148 estimate D2E/DX2 ! ! D41 D(4,8,11,20) -179.9477 estimate D2E/DX2 ! ! D42 D(12,8,11,20) 0.158 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 102 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405389 0.000000 3 C 2.432399 2.806352 0.000000 4 C 4.322728 3.830729 2.507042 0.000000 5 C 1.407333 2.436833 1.407369 3.809478 0.000000 6 C 2.441888 1.409736 2.436226 2.545143 2.822365 7 C 2.835061 2.453764 1.414619 1.489696 2.458656 8 C 5.037956 4.546300 3.297596 1.452462 4.528283 9 O 2.309772 3.580938 2.310803 4.816628 1.256105 10 O 3.574000 2.294184 3.595419 2.868696 4.080226 11 O 6.254375 5.722535 4.414326 2.319713 5.701866 12 O 4.779506 4.371689 3.376180 2.363794 4.359680 13 H 1.023193 2.106527 3.361880 5.345598 2.118159 14 H 2.104342 1.023695 3.829987 4.659977 3.357427 15 H 3.351784 3.830753 1.024562 2.690401 2.101252 16 H 4.817424 4.560887 2.650070 1.094329 4.041072 17 H 4.842422 4.094222 3.358975 1.093261 4.554181 18 H 3.116336 4.295419 2.454317 4.873781 1.864165 19 H 3.830184 2.437655 4.306682 3.747270 4.585098 20 H 6.808563 6.289198 5.042919 3.130722 6.270586 6 7 8 9 10 6 C 0.000000 7 C 1.419635 0.000000 8 C 3.324124 2.462103 0.000000 9 O 4.078421 3.599592 5.457832 0.000000 10 O 1.258402 2.334751 3.485553 5.336183 0.000000 11 O 4.441449 3.599651 1.223910 6.577737 4.406565 12 O 3.392298 2.753784 1.223032 5.233962 3.659212 13 H 3.362974 3.858193 6.023143 2.565052 4.394880 14 H 2.120813 3.382000 5.312354 4.406429 2.538578 15 H 3.368358 2.122250 3.361818 2.539070 4.442209 16 H 3.395202 2.132607 2.078532 4.857070 3.847220 17 H 2.709259 2.129675 2.082196 5.641887 2.591867 18 H 4.587423 3.855826 5.465941 0.880890 5.836593 19 H 1.873754 3.142963 4.286486 5.825894 0.880546 20 H 5.065367 4.294390 1.832885 7.102344 4.994701 11 12 13 14 15 11 O 0.000000 12 O 2.077030 0.000000 13 H 7.244322 5.679814 0.000000 14 H 6.448842 5.087338 2.408884 0.000000 15 H 4.322354 3.541569 4.201716 4.854315 0.000000 16 H 2.615518 3.065352 5.823640 5.459881 2.452618 17 H 2.610434 3.077985 5.849138 4.771437 3.652176 18 H 6.502035 5.301546 3.444077 5.181414 2.307767 19 H 5.170958 4.350682 4.503637 2.306631 5.211230 20 H 0.880875 2.232292 7.767871 6.979102 4.930075 16 17 18 19 20 16 H 0.000000 17 H 1.734330 0.000000 18 H 4.739539 5.772367 0.000000 19 H 4.723995 3.412023 6.409572 0.000000 20 H 3.445527 3.442836 7.011997 5.702731 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588491 0.443001 0.380868 2 6 0 1.709094 1.537016 0.310789 3 6 0 0.835341 -1.013317 -0.468935 4 6 0 -1.479025 -0.175452 -0.945332 5 6 0 2.153811 -0.837434 -0.009166 6 6 0 0.386798 1.359178 -0.144476 7 6 0 -0.067537 0.073431 -0.539188 8 6 0 -2.357680 -0.490219 0.167563 9 8 0 2.935047 -1.818388 0.062956 10 8 0 -0.377844 2.358233 -0.172507 11 8 0 -3.546369 -0.701018 -0.033775 12 8 0 -1.986024 -0.564948 1.330359 13 1 0 3.542754 0.585004 0.721662 14 1 0 2.037505 2.461864 0.601914 15 1 0 0.529985 -1.953061 -0.739799 16 1 0 -1.526916 -0.994175 -1.669869 17 1 0 -1.876549 0.693502 -1.476474 18 1 0 2.663510 -2.623331 -0.170068 19 1 0 -0.101501 3.153525 0.085383 20 1 0 -4.083028 -0.891586 0.638252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5928130 0.6465932 0.5120404 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.4602926027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.464909735 A.U. after 15 cycles Convg = 0.7399D-08 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18804 -19.16731 -19.16433 -19.09565 -10.29814 Alpha occ. eigenvalues -- -10.23254 -10.23008 -10.19359 -10.18395 -10.16825 Alpha occ. eigenvalues -- -10.16740 -10.16506 -1.15693 -1.10747 -1.10556 Alpha occ. eigenvalues -- -0.98625 -0.83598 -0.78979 -0.73482 -0.73021 Alpha occ. eigenvalues -- -0.67204 -0.67078 -0.60101 -0.58718 -0.54239 Alpha occ. eigenvalues -- -0.50052 -0.49515 -0.46982 -0.46723 -0.44227 Alpha occ. eigenvalues -- -0.42647 -0.42502 -0.41141 -0.40467 -0.40389 Alpha occ. eigenvalues -- -0.37026 -0.36249 -0.34034 -0.31719 -0.29317 Alpha occ. eigenvalues -- -0.28996 -0.24288 -0.23154 -0.17543 Alpha virt. eigenvalues -- 0.00427 0.03488 0.05068 0.08249 0.09683 Alpha virt. eigenvalues -- 0.09982 0.12084 0.14028 0.16880 0.18159 Alpha virt. eigenvalues -- 0.19905 0.20703 0.25014 0.27385 0.29931 Alpha virt. eigenvalues -- 0.30984 0.33424 0.35165 0.35750 0.36871 Alpha virt. eigenvalues -- 0.40057 0.41529 0.48438 0.51220 0.53193 Alpha virt. eigenvalues -- 0.53679 0.55385 0.56273 0.58918 0.59690 Alpha virt. eigenvalues -- 0.61360 0.62403 0.62709 0.64125 0.65299 Alpha virt. eigenvalues -- 0.65999 0.66889 0.68639 0.69419 0.72496 Alpha virt. eigenvalues -- 0.74414 0.76155 0.80647 0.80908 0.81881 Alpha virt. eigenvalues -- 0.85689 0.86331 0.88350 0.89389 0.90080 Alpha virt. eigenvalues -- 0.92093 0.92617 0.93616 0.94665 0.95047 Alpha virt. eigenvalues -- 0.96970 0.98289 0.98988 0.99667 1.01406 Alpha virt. eigenvalues -- 1.02220 1.04184 1.05090 1.08893 1.13545 Alpha virt. eigenvalues -- 1.15001 1.18569 1.21365 1.23306 1.24918 Alpha virt. eigenvalues -- 1.26863 1.30491 1.36888 1.39029 1.39663 Alpha virt. eigenvalues -- 1.40772 1.43275 1.43894 1.45905 1.48698 Alpha virt. eigenvalues -- 1.49622 1.52735 1.61248 1.62901 1.67749 Alpha virt. eigenvalues -- 1.70514 1.71132 1.73177 1.73693 1.76408 Alpha virt. eigenvalues -- 1.80458 1.81054 1.83198 1.86515 1.88078 Alpha virt. eigenvalues -- 1.88432 1.90517 1.92747 1.96107 1.97961 Alpha virt. eigenvalues -- 2.00894 2.01440 2.02644 2.07905 2.09206 Alpha virt. eigenvalues -- 2.09904 2.10969 2.13304 2.15080 2.16673 Alpha virt. eigenvalues -- 2.23385 2.26450 2.30045 2.31106 2.35685 Alpha virt. eigenvalues -- 2.36828 2.40382 2.51479 2.53926 2.55788 Alpha virt. eigenvalues -- 2.57987 2.59199 2.62326 2.65240 2.66308 Alpha virt. eigenvalues -- 2.67674 2.69591 2.77272 2.79428 2.82711 Alpha virt. eigenvalues -- 2.85435 2.89159 2.95552 2.96151 3.01715 Alpha virt. eigenvalues -- 3.08084 3.08539 3.22510 3.29364 3.45070 Alpha virt. eigenvalues -- 3.90583 3.98529 4.02115 4.14916 4.15878 Alpha virt. eigenvalues -- 4.19333 4.25448 4.39284 4.45683 4.53129 Alpha virt. eigenvalues -- 4.60946 4.86824 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.166515 2 C -0.204809 3 C -0.256988 4 C -0.486866 5 C 0.341726 6 C 0.285858 7 C 0.167899 8 C 0.551629 9 O -0.588132 10 O -0.592730 11 O -0.475569 12 O -0.499626 13 H 0.120142 14 H 0.106454 15 H 0.096844 16 H 0.177189 17 H 0.191759 18 H 0.408855 19 H 0.411232 20 H 0.411647 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046372 2 C -0.098355 3 C -0.160144 4 C -0.117918 5 C 0.341726 6 C 0.285858 7 C 0.167899 8 C 0.551629 9 O -0.179277 10 O -0.181497 11 O -0.063922 12 O -0.499626 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 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2144.8449 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0641 Y= 0.1025 Z= -1.6260 Tot= 1.9459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.151902697 RMS 0.034228232 Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00902 0.01395 0.01485 0.01871 0.01941 Eigenvalues --- 0.01964 0.01977 0.01986 0.01996 0.02005 Eigenvalues --- 0.02191 0.02291 0.03565 0.03595 0.04021 Eigenvalues --- 0.05067 0.06665 0.10412 0.13506 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21930 0.22368 0.23483 0.24586 0.24946 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.33483 Eigenvalues --- 0.34317 0.34439 0.37924 0.40075 0.40361 Eigenvalues --- 0.43180 0.43618 0.43754 0.43833 0.43924 Eigenvalues --- 0.44233 0.44563 0.76668 0.76673 0.76781 Eigenvalues --- 0.80208 0.81021 0.93672 0.940521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=6.290D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.262D-01. Angle between NR and scaled steps= 24.41 degrees. Angle between quadratic step and forces= 13.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092438 RMS(Int)= 0.00075665 Iteration 2 RMS(Cart)= 0.00121986 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65580 -0.00911 0.00000 -0.01034 -0.01034 2.64546 R2 2.65947 -0.00725 0.00000 -0.00818 -0.00819 2.65129 R3 1.93355 0.05173 0.00000 0.05984 0.05984 1.99339 R4 2.66402 -0.00072 0.00000 -0.00088 -0.00088 2.66314 R5 1.93450 0.05233 0.00000 0.06059 0.06059 1.99510 R6 2.65954 -0.00021 0.00000 -0.00019 -0.00019 2.65936 R7 2.67324 -0.01251 0.00000 -0.01466 -0.01465 2.65859 R8 1.93614 0.05207 0.00000 0.06038 0.06038 1.99652 R9 2.81512 0.01205 0.00000 0.01584 0.01584 2.83096 R10 2.74476 0.04152 0.00000 0.05156 0.05156 2.79631 R11 2.06798 0.00352 0.00000 0.00457 0.00457 2.07255 R12 2.06596 0.00415 0.00000 0.00539 0.00539 2.07135 R13 2.37369 0.12091 0.00000 0.09779 0.09779 2.47149 R14 2.68272 -0.01575 0.00000 -0.01864 -0.01864 2.66408 R15 2.37803 0.11833 0.00000 0.09634 0.09634 2.47438 R16 2.31285 0.15190 0.00000 0.11146 0.11146 2.42431 R17 2.31120 0.02083 0.00000 0.01524 0.01524 2.32644 R18 1.66464 0.11132 0.00000 0.09333 0.09333 1.75797 R19 1.66399 0.11088 0.00000 0.09286 0.09286 1.75685 R20 1.66461 0.11491 0.00000 0.09633 0.09633 1.76094 A1 2.09574 -0.00072 0.00000 -0.00093 -0.00093 2.09480 A2 2.08536 0.00342 0.00000 0.00570 0.00570 2.09105 A3 2.10208 -0.00271 0.00000 -0.00477 -0.00476 2.09731 A4 2.09997 0.00658 0.00000 0.01009 0.01009 2.11006 A5 2.08100 -0.00134 0.00000 -0.00172 -0.00172 2.07928 A6 2.10217 -0.00523 0.00000 -0.00837 -0.00836 2.09381 A7 2.11548 0.00556 0.00000 0.00842 0.00842 2.12391 A8 2.07168 -0.00082 0.00000 -0.00086 -0.00086 2.07082 A9 2.09587 -0.00474 0.00000 -0.00754 -0.00755 2.08833 A10 1.98285 0.00397 0.00000 0.00624 0.00624 1.98909 A11 1.92513 -0.00081 0.00000 -0.00100 -0.00100 1.92413 A12 1.92217 0.00067 0.00000 0.00156 0.00156 1.92373 A13 1.89514 -0.00113 0.00000 -0.00174 -0.00175 1.89339 A14 1.90132 -0.00318 0.00000 -0.00548 -0.00549 1.89583 A15 1.83079 0.00011 0.00000 -0.00018 -0.00019 1.83060 A16 2.08702 -0.00757 0.00000 -0.01107 -0.01107 2.07595 A17 2.09731 -0.00708 0.00000 -0.01052 -0.01052 2.08678 A18 2.09882 0.01464 0.00000 0.02160 0.02160 2.12041 A19 2.09929 -0.00726 0.00000 -0.01112 -0.01112 2.08816 A20 2.06801 0.02322 0.00000 0.03453 0.03453 2.10255 A21 2.11575 -0.01594 0.00000 -0.02338 -0.02338 2.09236 A22 2.08281 0.00642 0.00000 0.00974 0.00973 2.09254 A23 2.06883 0.00340 0.00000 0.00461 0.00462 2.07345 A24 2.12981 -0.00976 0.00000 -0.01422 -0.01422 2.11559 A25 2.09303 -0.03910 0.00000 -0.05782 -0.05782 2.03520 A26 2.16263 -0.00666 0.00000 -0.00986 -0.00986 2.15278 A27 2.02752 0.04576 0.00000 0.06768 0.06768 2.09520 A28 2.10216 -0.02101 0.00000 -0.03584 -0.03584 2.06632 A29 2.11744 -0.02339 0.00000 -0.03990 -0.03990 2.07754 A30 2.09840 -0.03222 0.00000 -0.05496 -0.05496 2.04343 D1 0.00448 -0.00012 0.00000 -0.00019 -0.00018 0.00430 D2 3.13662 0.00001 0.00000 0.00008 0.00009 3.13671 D3 -3.13147 -0.00017 0.00000 -0.00034 -0.00034 -3.13181 D4 0.00067 -0.00004 0.00000 -0.00007 -0.00007 0.00061 D5 0.00022 0.00015 0.00000 0.00033 0.00033 0.00055 D6 -3.13157 -0.00029 0.00000 -0.00065 -0.00065 -3.13222 D7 3.13612 0.00022 0.00000 0.00052 0.00052 3.13664 D8 0.00432 -0.00022 0.00000 -0.00047 -0.00046 0.00386 D9 -0.00246 -0.00019 0.00000 -0.00046 -0.00046 -0.00292 D10 3.12148 0.00045 0.00000 0.00107 0.00109 3.12257 D11 -3.13448 -0.00034 0.00000 -0.00077 -0.00077 -3.13526 D12 -0.01054 0.00030 0.00000 0.00076 0.00078 -0.00976 D13 -0.00705 0.00011 0.00000 0.00017 0.00016 -0.00689 D14 3.12474 0.00043 0.00000 0.00097 0.00097 3.12571 D15 -3.13016 -0.00025 0.00000 -0.00067 -0.00068 -3.13084 D16 0.00163 0.00007 0.00000 0.00013 0.00013 0.00176 D17 -3.07075 -0.00108 0.00000 -0.00264 -0.00265 -3.07341 D18 0.00896 -0.00037 0.00000 -0.00074 -0.00073 0.00822 D19 0.05210 -0.00067 0.00000 -0.00172 -0.00174 0.05037 D20 3.13181 0.00004 0.00000 0.00018 0.00018 3.13200 D21 1.55246 0.00140 0.00000 0.00292 0.00292 1.55537 D22 -1.52500 0.00015 0.00000 0.00023 0.00023 -1.52478 D23 -0.57993 0.00065 0.00000 0.00150 0.00150 -0.57843 D24 2.62579 -0.00060 0.00000 -0.00119 -0.00119 2.62460 D25 -2.59252 0.00060 0.00000 0.00140 0.00140 -2.59112 D26 0.61321 -0.00065 0.00000 -0.00130 -0.00129 0.61192 D27 3.12760 0.00020 0.00000 0.00033 0.00032 3.12792 D28 -0.01599 0.00009 0.00000 0.00008 0.00008 -0.01591 D29 -1.00668 0.00104 0.00000 0.00203 0.00202 -1.00466 D30 2.13292 0.00094 0.00000 0.00178 0.00178 2.13470 D31 0.97792 -0.00106 0.00000 -0.00194 -0.00193 0.97600 D32 -2.16566 -0.00117 0.00000 -0.00218 -0.00217 -2.16783 D33 3.12734 -0.00003 0.00000 -0.00002 -0.00001 3.12733 D34 -0.00439 -0.00035 0.00000 -0.00082 -0.00082 -0.00522 D35 -0.00417 0.00044 0.00000 0.00093 0.00092 -0.00324 D36 3.07379 0.00179 0.00000 0.00380 0.00377 3.07756 D37 -3.12762 -0.00063 0.00000 -0.00124 -0.00122 -3.12884 D38 -0.04966 0.00072 0.00000 0.00162 0.00163 -0.04803 D39 -0.00112 -0.00047 0.00000 -0.00104 -0.00104 -0.00216 D40 3.12265 0.00028 0.00000 0.00065 0.00065 3.12330 D41 -3.14068 -0.00007 0.00000 -0.00013 -0.00014 -3.14082 D42 0.00276 0.00008 0.00000 0.00017 0.00017 0.00293 Item Value Threshold Converged? Maximum Force 0.151903 0.002500 NO RMS Force 0.034228 0.001667 NO Maximum Displacement 0.137679 0.010000 NO RMS Displacement 0.040647 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399917 0.000000 3 C 2.420708 2.784566 0.000000 4 C 4.321851 3.819211 2.514823 0.000000 5 C 1.403001 2.427686 1.407270 3.819947 0.000000 6 C 2.443760 1.409272 2.424399 2.533908 2.825592 7 C 2.825501 2.436958 1.406865 1.498077 2.457608 8 C 5.063013 4.559509 3.332711 1.479744 4.565101 9 O 2.342983 3.616124 2.369327 4.882919 1.307855 10 O 3.636370 2.360467 3.621463 2.842863 4.134867 11 O 6.327050 5.779275 4.486164 2.352863 5.783526 12 O 4.804455 4.386199 3.409172 2.389133 4.395092 13 H 1.054856 2.130879 3.380565 5.376402 2.137422 14 H 2.124503 1.055760 3.840291 4.670930 3.377792 15 H 3.371371 3.840987 1.056513 2.703681 2.126573 16 H 4.819844 4.551740 2.663584 1.096747 4.054809 17 H 4.840112 4.082623 3.366103 1.096112 4.563981 18 H 3.181449 4.354876 2.514432 4.931147 1.932078 19 H 3.896790 2.507559 4.359728 3.771598 4.654733 20 H 6.914393 6.378996 5.148370 3.201632 6.385321 6 7 8 9 10 6 C 0.000000 7 C 1.409771 0.000000 8 C 3.337598 2.496959 0.000000 9 O 4.133357 3.654139 5.547457 0.000000 10 O 1.309384 2.354011 3.470739 5.442548 0.000000 11 O 4.489247 3.663398 1.282890 6.713609 4.405114 12 O 3.408706 2.785929 1.231098 5.318036 3.661526 13 H 3.394901 3.880295 6.078417 2.588232 4.486800 14 H 2.141732 3.393582 5.343705 4.462865 2.609336 15 H 3.382765 2.136868 3.396620 2.603787 4.482650 16 H 3.387054 2.141060 2.102740 4.923854 3.827263 17 H 2.698290 2.140297 2.104049 5.708091 2.543584 18 H 4.653183 3.911209 5.543400 0.930276 5.948059 19 H 1.939177 3.194990 4.317588 5.944502 0.929687 20 H 5.146869 4.392039 1.898048 7.268899 5.025549 11 12 13 14 15 11 O 0.000000 12 O 2.177838 0.000000 13 H 7.350851 5.732203 0.000000 14 H 6.522784 5.118779 2.438301 0.000000 15 H 4.383870 3.577711 4.247897 4.896670 0.000000 16 H 2.624407 3.090946 5.857612 5.475842 2.460517 17 H 2.615412 3.101645 5.877377 4.775884 3.668405 18 H 6.617912 5.377632 3.514499 5.269702 2.350175 19 H 5.218500 4.389264 4.589724 2.358350 5.286719 20 H 0.931850 2.335465 7.906400 7.083910 5.024165 16 17 18 19 20 16 H 0.000000 17 H 1.738382 0.000000 18 H 4.789716 5.833106 0.000000 19 H 4.752990 3.417232 6.544026 0.000000 20 H 3.498936 3.492444 7.157434 5.777094 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595712 0.476040 0.371241 2 6 0 1.697715 1.548005 0.305978 3 6 0 0.864691 -0.994356 -0.466212 4 6 0 -1.470969 -0.187302 -0.932782 5 6 0 2.184790 -0.808499 -0.015430 6 6 0 0.374640 1.357537 -0.140389 7 6 0 -0.051372 0.071474 -0.530274 8 6 0 -2.365964 -0.516965 0.198567 9 8 0 3.027975 -1.805475 0.059141 10 8 0 -0.464461 2.362019 -0.177950 11 8 0 -3.597796 -0.732981 -0.087321 12 8 0 -1.981927 -0.591056 1.365883 13 1 0 3.579518 0.636401 0.716397 14 1 0 2.020486 2.507827 0.604621 15 1 0 0.557253 -1.965402 -0.746876 16 1 0 -1.515655 -1.005810 -1.661412 17 1 0 -1.879637 0.682130 -1.460552 18 1 0 2.734833 -2.652338 -0.190467 19 1 0 -0.175159 3.202089 0.095736 20 1 0 -4.167429 -0.940541 0.620338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5785195 0.6301890 0.5014079 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.0959647085 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.531829764 A.U. after 13 cycles Convg = 0.6418D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.061216895 RMS 0.014648521 Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00902 0.01395 0.01486 0.01871 0.01942 Eigenvalues --- 0.01964 0.01986 0.01996 0.02005 0.02017 Eigenvalues --- 0.02197 0.02296 0.03565 0.03595 0.04021 Eigenvalues --- 0.05031 0.06654 0.10464 0.13537 0.15458 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16014 Eigenvalues --- 0.21942 0.22382 0.23492 0.24567 0.24755 Eigenvalues --- 0.24952 0.24998 0.24999 0.26093 0.33498 Eigenvalues --- 0.34320 0.34444 0.37947 0.40059 0.40341 Eigenvalues --- 0.43182 0.43594 0.43684 0.43799 0.44044 Eigenvalues --- 0.44541 0.44918 0.72589 0.76687 0.76749 Eigenvalues --- 0.79338 0.80656 0.90756 0.979931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.74441 -0.74441 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 0.924 Iteration 1 RMS(Cart)= 0.06461974 RMS(Int)= 0.00328364 Iteration 2 RMS(Cart)= 0.00476973 RMS(Int)= 0.00020515 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00020480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64546 -0.00608 -0.00711 -0.00860 -0.01580 2.62966 R2 2.65129 -0.00496 -0.00563 -0.00727 -0.01299 2.63830 R3 1.99339 0.02315 0.04115 0.00862 0.04977 2.04315 R4 2.66314 -0.00505 -0.00060 -0.01744 -0.01804 2.64510 R5 1.99510 0.02391 0.04167 0.01052 0.05219 2.04729 R6 2.65936 -0.00412 -0.00013 -0.01462 -0.01475 2.64461 R7 2.65859 -0.00795 -0.01008 -0.01096 -0.02095 2.63764 R8 1.99652 0.02387 0.04152 0.01080 0.05232 2.04884 R9 2.83096 0.00618 0.01089 0.00624 0.01714 2.84809 R10 2.79631 0.02216 0.03545 0.02290 0.05835 2.85466 R11 2.07255 0.00152 0.00314 0.00043 0.00357 2.07612 R12 2.07135 0.00136 0.00371 -0.00151 0.00219 2.07354 R13 2.47149 0.05212 0.06725 0.00866 0.07591 2.54740 R14 2.66408 -0.00807 -0.01282 -0.00672 -0.01945 2.64463 R15 2.47438 0.05175 0.06626 0.01003 0.07629 2.55067 R16 2.42431 0.06122 0.07665 0.00248 0.07913 2.50344 R17 2.32644 -0.01287 0.01048 -0.03609 -0.02561 2.30083 R18 1.75797 0.03897 0.06418 -0.01067 0.05351 1.81148 R19 1.75685 0.03901 0.06386 -0.01020 0.05367 1.81052 R20 1.76094 0.04165 0.06625 -0.00801 0.05824 1.81918 A1 2.09480 -0.00116 -0.00064 -0.00562 -0.00633 2.08848 A2 2.09105 0.00263 0.00392 0.01072 0.01466 2.10571 A3 2.09731 -0.00147 -0.00328 -0.00506 -0.00832 2.08900 A4 2.11006 0.00197 0.00694 -0.00496 0.00201 2.11207 A5 2.07928 0.00026 -0.00118 0.00697 0.00576 2.08504 A6 2.09381 -0.00223 -0.00575 -0.00195 -0.00773 2.08608 A7 2.12391 0.00146 0.00579 -0.00599 -0.00005 2.12386 A8 2.07082 0.00090 -0.00059 0.01138 0.01062 2.08144 A9 2.08833 -0.00235 -0.00519 -0.00509 -0.01045 2.07788 A10 1.98909 0.00094 0.00429 -0.00700 -0.00269 1.98640 A11 1.92413 0.00043 -0.00069 0.01160 0.01087 1.93500 A12 1.92373 0.00104 0.00108 0.00805 0.00905 1.93278 A13 1.89339 -0.00079 -0.00120 -0.00610 -0.00731 1.88609 A14 1.89583 -0.00198 -0.00377 -0.01375 -0.01753 1.87830 A15 1.83060 0.00024 -0.00013 0.00796 0.00766 1.83827 A16 2.07595 -0.00151 -0.00761 0.01067 0.00306 2.07902 A17 2.08678 -0.00644 -0.00724 -0.02305 -0.03033 2.05645 A18 2.12041 0.00795 0.01485 0.01249 0.02729 2.14771 A19 2.08816 -0.00137 -0.00765 0.01022 0.00269 2.09086 A20 2.10255 0.01206 0.02375 0.01675 0.04028 2.14283 A21 2.09236 -0.01068 -0.01608 -0.02662 -0.04291 2.04946 A22 2.09254 0.00459 0.00669 0.01383 0.01977 2.11232 A23 2.07345 0.00061 0.00318 -0.00427 -0.00138 2.07207 A24 2.11559 -0.00514 -0.00978 -0.00627 -0.01680 2.09879 A25 2.03520 -0.02320 -0.03976 -0.04651 -0.08628 1.94892 A26 2.15278 0.00560 -0.00678 0.05365 0.04686 2.19964 A27 2.09520 0.01760 0.04654 -0.00716 0.03938 2.13458 A28 2.06632 -0.02234 -0.02465 -0.13750 -0.16215 1.90417 A29 2.07754 -0.02397 -0.02744 -0.14397 -0.17141 1.90613 A30 2.04343 -0.02827 -0.03780 -0.15057 -0.18837 1.85507 D1 0.00430 -0.00008 -0.00012 -0.00137 -0.00126 0.00304 D2 3.13671 0.00006 0.00006 0.00633 0.00661 -3.13987 D3 -3.13181 -0.00017 -0.00023 -0.00792 -0.00807 -3.13987 D4 0.00061 -0.00002 -0.00004 -0.00023 -0.00020 0.00041 D5 0.00055 0.00010 0.00022 0.00066 0.00084 0.00139 D6 -3.13222 -0.00028 -0.00045 -0.01297 -0.01332 3.13764 D7 3.13664 0.00020 0.00036 0.00729 0.00765 -3.13890 D8 0.00386 -0.00019 -0.00032 -0.00634 -0.00651 -0.00265 D9 -0.00292 -0.00016 -0.00032 -0.00349 -0.00401 -0.00693 D10 3.12257 0.00046 0.00075 0.02160 0.02268 -3.13793 D11 -3.13526 -0.00032 -0.00053 -0.01130 -0.01196 3.13597 D12 -0.00976 0.00030 0.00054 0.01379 0.01474 0.00497 D13 -0.00689 0.00012 0.00011 0.00501 0.00493 -0.00196 D14 3.12571 0.00043 0.00067 0.01872 0.01957 -3.13791 D15 -3.13084 -0.00027 -0.00047 -0.01511 -0.01593 3.13642 D16 0.00176 0.00004 0.00009 -0.00140 -0.00129 0.00047 D17 -3.07341 -0.00120 -0.00182 -0.07129 -0.07350 3.13628 D18 0.00822 -0.00035 -0.00050 -0.00982 -0.01011 -0.00188 D19 0.05037 -0.00077 -0.00119 -0.05081 -0.05247 -0.00211 D20 3.13200 0.00008 0.00013 0.01066 0.01092 -3.14027 D21 1.55537 0.00115 0.00201 0.05941 0.06142 1.61680 D22 -1.52478 0.00007 0.00016 -0.00367 -0.00350 -1.52828 D23 -0.57843 0.00117 0.00103 0.06361 0.06469 -0.51374 D24 2.62460 0.00009 -0.00082 0.00053 -0.00024 2.62437 D25 -2.59112 0.00003 0.00096 0.04250 0.04340 -2.54772 D26 0.61192 -0.00105 -0.00089 -0.02058 -0.02153 0.59039 D27 3.12792 0.00000 0.00022 -0.00387 -0.00362 3.12430 D28 -0.01591 -0.00014 0.00006 -0.01148 -0.01141 -0.02732 D29 -1.00466 0.00062 0.00139 0.00172 0.00310 -1.00156 D30 2.13470 0.00048 0.00122 -0.00588 -0.00469 2.13001 D31 0.97600 -0.00052 -0.00133 0.00091 -0.00041 0.97559 D32 -2.16783 -0.00066 -0.00149 -0.00670 -0.00819 -2.17603 D33 3.12733 -0.00001 -0.00001 0.00265 0.00269 3.13001 D34 -0.00522 -0.00035 -0.00057 -0.01132 -0.01193 -0.01715 D35 -0.00324 0.00037 0.00063 0.00888 0.00950 0.00625 D36 3.07756 0.00158 0.00259 0.07191 0.07369 -3.13194 D37 -3.12884 -0.00046 -0.00084 -0.01646 -0.01654 3.13781 D38 -0.04803 0.00075 0.00112 0.04657 0.04765 -0.00038 D39 -0.00216 -0.00044 -0.00072 -0.01482 -0.01546 -0.01762 D40 3.12330 0.00027 0.00045 0.01067 0.01104 3.13434 D41 -3.14082 -0.00004 -0.00010 -0.00248 -0.00256 3.13981 D42 0.00293 0.00011 0.00012 0.00477 0.00487 0.00780 Item Value Threshold Converged? Maximum Force 0.061217 0.002500 NO RMS Force 0.014649 0.001667 NO Maximum Displacement 0.199147 0.010000 NO RMS Displacement 0.065066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391555 0.000000 3 C 2.410235 2.765805 0.000000 4 C 4.319365 3.805296 2.527505 0.000000 5 C 1.396126 2.410069 1.399467 3.823223 0.000000 6 C 2.429562 1.399725 2.405012 2.520968 2.803662 7 C 2.812234 2.421700 1.395778 1.507146 2.441080 8 C 5.123440 4.589079 3.396803 1.510623 4.636107 9 O 2.350177 3.623860 2.415293 4.942768 1.348027 10 O 3.677611 2.413827 3.621176 2.782404 4.152830 11 O 6.396521 5.814372 4.550916 2.348320 5.862644 12 O 4.964541 4.502399 3.537452 2.434777 4.557613 13 H 1.081191 2.153910 3.391102 5.400550 2.147902 14 H 2.143179 1.083379 3.849182 4.670374 3.389730 15 H 3.390455 3.849999 1.084201 2.720939 2.148753 16 H 4.819576 4.543113 2.683142 1.098637 4.060537 17 H 4.816756 4.054092 3.370035 1.097272 4.549025 18 H 3.151740 4.300686 2.439770 4.866950 1.892563 19 H 3.820614 2.438077 4.298039 3.736471 4.578502 20 H 6.936216 6.362394 5.166929 3.170542 6.420421 6 7 8 9 10 6 C 0.000000 7 C 1.399477 0.000000 8 C 3.345697 2.528218 0.000000 9 O 4.151068 3.687277 5.687258 0.000000 10 O 1.349755 2.349561 3.401045 5.500525 0.000000 11 O 4.498491 3.689774 1.324766 6.868523 4.319200 12 O 3.477332 2.862743 1.217546 5.549634 3.647993 13 H 3.410623 3.893423 6.172383 2.573357 4.562760 14 H 2.151158 3.400756 5.381103 4.490957 2.671197 15 H 3.385847 2.143244 3.465225 2.670968 4.489532 16 H 3.383947 2.158262 2.125621 4.982708 3.782563 17 H 2.686531 2.155639 2.118820 5.744555 2.469393 18 H 4.576138 3.827621 5.560607 0.958594 5.900468 19 H 1.894964 3.153343 4.290346 5.900814 0.958086 20 H 5.102461 4.366908 1.843117 7.386727 4.892271 11 12 13 14 15 11 O 0.000000 12 O 2.227401 0.000000 13 H 7.458262 5.932052 0.000000 14 H 6.565060 5.242511 2.475631 0.000000 15 H 4.447990 3.698722 4.283888 4.933373 0.000000 16 H 2.588031 3.121474 5.879877 5.483161 2.472436 17 H 2.569640 3.127780 5.877476 4.752101 3.681407 18 H 6.648520 5.486237 3.510002 5.252259 2.279875 19 H 5.200480 4.402095 4.539281 2.280327 5.250767 20 H 0.962668 2.247865 7.968274 7.074285 5.050832 16 17 18 19 20 16 H 0.000000 17 H 1.745915 0.000000 18 H 4.721557 5.752256 0.000000 19 H 4.726426 3.392501 6.419947 0.000000 20 H 3.462274 3.447616 7.159111 5.711496 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620130 0.519886 0.335783 2 6 0 1.696106 1.558633 0.275703 3 6 0 0.905451 -1.002204 -0.407422 4 6 0 -1.447358 -0.227940 -0.910497 5 6 0 2.227037 -0.775173 -0.006954 6 6 0 0.373948 1.325712 -0.120375 7 6 0 -0.029516 0.032226 -0.470584 8 6 0 -2.395928 -0.518075 0.228810 9 8 0 3.153212 -1.752359 0.059993 10 8 0 -0.550013 2.306800 -0.195208 11 8 0 -3.632057 -0.719160 -0.203107 12 8 0 -2.100806 -0.579581 1.408445 13 1 0 3.639554 0.706197 0.644062 14 1 0 2.005004 2.562628 0.540819 15 1 0 0.599014 -2.006185 -0.678734 16 1 0 -1.490584 -1.071502 -1.613019 17 1 0 -1.846284 0.631303 -1.464182 18 1 0 2.749245 -2.585069 -0.189621 19 1 0 -0.152357 3.135647 0.074627 20 1 0 -4.165496 -0.897001 0.578267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6216122 0.6067311 0.4902843 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.5667777546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.557382547 A.U. after 13 cycles Convg = 0.6081D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026595228 RMS 0.004773727 Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00900 0.01395 0.01483 0.01872 0.01942 Eigenvalues --- 0.01965 0.01986 0.01996 0.02006 0.02010 Eigenvalues --- 0.02199 0.02296 0.03565 0.03595 0.04021 Eigenvalues --- 0.05067 0.06632 0.10426 0.13512 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16822 Eigenvalues --- 0.21961 0.22391 0.23475 0.24525 0.24659 Eigenvalues --- 0.24999 0.25000 0.25090 0.26581 0.33515 Eigenvalues --- 0.34327 0.34447 0.37349 0.40095 0.40306 Eigenvalues --- 0.42802 0.43424 0.43681 0.43823 0.44061 Eigenvalues --- 0.44551 0.45033 0.60542 0.76684 0.76747 Eigenvalues --- 0.79511 0.80652 0.90231 0.978161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.96980 0.25904 -0.22884 Cosine: 0.993 > 0.840 Length: 0.793 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02256214 RMS(Int)= 0.00017119 Iteration 2 RMS(Cart)= 0.00027511 RMS(Int)= 0.00002791 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62966 0.00106 -0.00189 0.00284 0.00095 2.63061 R2 2.63830 0.00155 -0.00148 0.00366 0.00218 2.64047 R3 2.04315 0.00281 0.01219 -0.00486 0.00733 2.05049 R4 2.64510 -0.00112 0.00034 -0.00525 -0.00491 2.64019 R5 2.04729 0.00387 0.01229 -0.00234 0.00995 2.05724 R6 2.64461 -0.00093 0.00040 -0.00458 -0.00417 2.64043 R7 2.63764 0.00109 -0.00272 0.00376 0.00104 2.63868 R8 2.04884 0.00380 0.01224 -0.00239 0.00985 2.05869 R9 2.84809 0.00019 0.00311 -0.00223 0.00088 2.84897 R10 2.85466 0.00575 0.01004 0.00697 0.01701 2.87167 R11 2.07612 -0.00075 0.00094 -0.00313 -0.00219 2.07393 R12 2.07354 -0.00073 0.00117 -0.00361 -0.00244 2.07111 R13 2.54740 0.01993 0.02009 0.00961 0.02970 2.57710 R14 2.64463 0.00312 -0.00368 0.01009 0.00641 2.65104 R15 2.55067 0.02059 0.01974 0.01106 0.03081 2.58147 R16 2.50344 0.02660 0.02312 0.01089 0.03401 2.53745 R17 2.30083 -0.00754 0.00426 -0.01636 -0.01209 2.28873 R18 1.81148 0.01069 0.01974 -0.00365 0.01609 1.82757 R19 1.81052 0.01095 0.01963 -0.00318 0.01645 1.82697 R20 1.81918 0.01286 0.02029 -0.00094 0.01934 1.83852 A1 2.08848 0.00088 -0.00002 0.00277 0.00274 2.09122 A2 2.10571 0.00030 0.00086 0.00243 0.00329 2.10900 A3 2.08900 -0.00119 -0.00084 -0.00519 -0.00603 2.08296 A4 2.11207 -0.00041 0.00225 -0.00589 -0.00364 2.10843 A5 2.08504 0.00032 -0.00057 0.00309 0.00253 2.08756 A6 2.08608 0.00009 -0.00168 0.00279 0.00111 2.08719 A7 2.12386 -0.00044 0.00193 -0.00538 -0.00345 2.12041 A8 2.08144 0.00056 -0.00052 0.00487 0.00434 2.08578 A9 2.07788 -0.00012 -0.00141 0.00053 -0.00089 2.07699 A10 1.98640 0.00103 0.00151 -0.00044 0.00108 1.98748 A11 1.93500 0.00002 -0.00056 0.00351 0.00294 1.93794 A12 1.93278 -0.00005 0.00008 0.00138 0.00147 1.93425 A13 1.88609 -0.00094 -0.00018 -0.00791 -0.00810 1.87799 A14 1.87830 -0.00090 -0.00073 -0.00715 -0.00788 1.87041 A15 1.83827 0.00077 -0.00027 0.01105 0.01074 1.84900 A16 2.07902 -0.00013 -0.00263 0.00427 0.00164 2.08066 A17 2.05645 0.00083 -0.00149 0.00242 0.00092 2.05737 A18 2.14771 -0.00070 0.00412 -0.00668 -0.00256 2.14515 A19 2.09086 -0.00041 -0.00263 0.00388 0.00125 2.09210 A20 2.14283 -0.00060 0.00669 -0.00969 -0.00301 2.13981 A21 2.04946 0.00101 -0.00406 0.00587 0.00180 2.05126 A22 2.11232 0.00046 0.00163 0.00089 0.00252 2.11484 A23 2.07207 0.00051 0.00110 0.00033 0.00143 2.07351 A24 2.09879 -0.00097 -0.00275 -0.00121 -0.00395 2.09484 A25 1.94892 -0.00178 -0.01063 0.00186 -0.00878 1.94014 A26 2.19964 0.00045 -0.00367 0.01392 0.01024 2.20988 A27 2.13458 0.00133 0.01430 -0.01570 -0.00141 2.13316 A28 1.90417 0.00180 -0.00331 0.00131 -0.00200 1.90218 A29 1.90613 0.00150 -0.00396 -0.00001 -0.00396 1.90216 A30 1.85507 0.00090 -0.00689 0.00117 -0.00572 1.84935 D1 0.00304 -0.00001 -0.00000 -0.00091 -0.00087 0.00216 D2 -3.13987 -0.00010 -0.00018 -0.00453 -0.00467 3.13865 D3 -3.13987 0.00004 0.00017 0.00154 0.00173 -3.13814 D4 0.00041 -0.00004 -0.00001 -0.00208 -0.00206 -0.00165 D5 0.00139 0.00008 0.00005 0.00384 0.00388 0.00527 D6 3.13764 0.00013 0.00025 0.00568 0.00595 -3.13959 D7 -3.13890 0.00002 -0.00011 0.00141 0.00131 -3.13758 D8 -0.00265 0.00007 0.00009 0.00325 0.00338 0.00074 D9 -0.00693 -0.00002 0.00001 -0.00190 -0.00189 -0.00883 D10 -3.13793 -0.00018 -0.00044 -0.00785 -0.00823 3.13703 D11 3.13597 0.00006 0.00018 0.00172 0.00190 3.13787 D12 0.00497 -0.00010 -0.00027 -0.00424 -0.00444 0.00054 D13 -0.00196 -0.00010 -0.00011 -0.00408 -0.00422 -0.00618 D14 -3.13791 -0.00016 -0.00037 -0.00606 -0.00641 3.13886 D15 3.13642 0.00007 0.00033 0.00312 0.00342 3.13984 D16 0.00047 0.00002 0.00007 0.00114 0.00123 0.00169 D17 3.13628 0.00016 0.00161 0.00531 0.00686 -3.14005 D18 -0.00188 0.00006 0.00014 0.00130 0.00147 -0.00041 D19 -0.00211 -0.00001 0.00119 -0.00188 -0.00075 -0.00286 D20 -3.14027 -0.00011 -0.00029 -0.00589 -0.00614 3.13678 D21 1.61680 0.00022 -0.00119 0.02830 0.02709 1.64388 D22 -1.52828 0.00033 0.00016 0.03237 0.03255 -1.49573 D23 -0.51374 0.00068 -0.00161 0.03633 0.03470 -0.47904 D24 2.62437 0.00079 -0.00027 0.04040 0.04016 2.66453 D25 -2.54772 -0.00025 -0.00099 0.01969 0.01867 -2.52905 D26 0.59039 -0.00014 0.00035 0.02376 0.02413 0.61452 D27 3.12430 -0.00019 0.00018 -0.01017 -0.01001 3.11429 D28 -0.02732 0.00003 0.00036 -0.00062 -0.00024 -0.02756 D29 -1.00156 -0.00015 0.00037 -0.01185 -0.01151 -1.01307 D30 2.13001 0.00006 0.00055 -0.00230 -0.00174 2.12827 D31 0.97559 -0.00015 -0.00043 -0.00640 -0.00683 0.96875 D32 -2.17603 0.00006 -0.00025 0.00315 0.00293 -2.17310 D33 3.13001 -0.00019 -0.00008 -0.00550 -0.00556 3.12445 D34 -0.01715 -0.00014 0.00017 -0.00354 -0.00340 -0.02054 D35 0.00625 0.00000 -0.00008 0.00172 0.00161 0.00787 D36 -3.13194 -0.00010 -0.00136 -0.00226 -0.00372 -3.13566 D37 3.13781 0.00015 0.00022 0.00727 0.00760 -3.13778 D38 -0.00038 0.00004 -0.00107 0.00328 0.00226 0.00188 D39 -0.01762 0.00001 0.00023 0.00109 0.00130 -0.01631 D40 3.13434 -0.00014 -0.00018 -0.00472 -0.00489 3.12945 D41 3.13981 0.00013 0.00005 0.00563 0.00561 -3.13777 D42 0.00780 -0.00007 -0.00011 -0.00369 -0.00373 0.00407 Item Value Threshold Converged? Maximum Force 0.026595 0.002500 NO RMS Force 0.004774 0.001667 NO Maximum Displacement 0.094916 0.010000 NO RMS Displacement 0.022626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392058 0.000000 3 C 2.410488 2.771456 0.000000 4 C 4.316348 3.804509 2.530184 0.000000 5 C 1.397279 2.413422 1.397258 3.821700 0.000000 6 C 2.425232 1.397129 2.409429 2.521416 2.802354 7 C 2.808750 2.423265 1.396330 1.507609 2.437279 8 C 5.124192 4.581219 3.420091 1.519624 4.649273 9 O 2.365214 3.641578 2.425408 4.955571 1.363743 10 O 3.688617 2.423789 3.641004 2.790217 4.167819 11 O 6.411495 5.819259 4.585274 2.363373 5.889913 12 O 4.977893 4.498620 3.580489 2.443703 4.590139 13 H 1.085072 2.159568 3.392062 5.401402 2.148442 14 H 2.149527 1.088647 3.860102 4.673785 3.398456 15 H 3.397216 3.860868 1.089413 2.725799 2.153735 16 H 4.822498 4.551615 2.681684 1.097478 4.059979 17 H 4.813408 4.055943 3.368042 1.095982 4.544367 18 H 3.171364 4.322731 2.451275 4.879901 1.911357 19 H 3.831019 2.447574 4.320656 3.752186 4.594493 20 H 6.957760 6.368889 5.214127 3.192989 6.459207 6 7 8 9 10 6 C 0.000000 7 C 1.402868 0.000000 8 C 3.336400 2.537046 0.000000 9 O 4.165423 3.698364 5.718034 0.000000 10 O 1.366057 2.367622 3.378052 5.531194 0.000000 11 O 4.501326 3.708878 1.342762 6.914413 4.302197 12 O 3.468723 2.881192 1.211146 5.602003 3.613891 13 H 3.411688 3.893797 6.176053 2.579823 4.578477 14 H 2.153850 3.407890 5.369781 4.512737 2.678466 15 H 3.394675 2.147475 3.498991 2.681958 4.512226 16 H 3.393139 2.159899 2.126575 4.992838 3.803147 17 H 2.692087 2.156122 2.119806 5.753763 2.485346 18 H 4.593700 3.839988 5.595740 0.967108 5.933886 19 H 1.913147 3.175209 4.273012 5.931630 0.966790 20 H 5.106565 4.393677 1.862246 7.446367 4.868393 11 12 13 14 15 11 O 0.000000 12 O 2.236989 0.000000 13 H 7.476846 5.947870 0.000000 14 H 6.565300 5.229625 2.486171 0.000000 15 H 4.491513 3.755153 4.290204 4.949514 0.000000 16 H 2.594944 3.120932 5.886166 5.498150 2.465153 17 H 2.568708 3.126787 5.878935 4.759739 3.679281 18 H 6.697856 5.545315 3.523853 5.279289 2.288205 19 H 5.189375 4.368866 4.553106 2.282587 5.277603 20 H 0.972904 2.257812 7.992936 7.071920 5.111069 16 17 18 19 20 16 H 0.000000 17 H 1.751084 0.000000 18 H 4.727779 5.760731 0.000000 19 H 4.755856 3.418732 6.455238 0.000000 20 H 3.477138 3.454445 7.224559 5.689567 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.616157 0.547349 0.331637 2 6 0 1.678429 1.573921 0.263517 3 6 0 0.929905 -1.009141 -0.406159 4 6 0 -1.435653 -0.268059 -0.912872 5 6 0 2.243454 -0.757383 -0.001765 6 6 0 0.363573 1.316765 -0.132708 7 6 0 -0.019731 0.012056 -0.477457 8 6 0 -2.393777 -0.524667 0.238392 9 8 0 3.192973 -1.732741 0.081215 10 8 0 -0.587271 2.294733 -0.207426 11 8 0 -3.642804 -0.733899 -0.207884 12 8 0 -2.116825 -0.548013 1.417217 13 1 0 3.636650 0.745920 0.642351 14 1 0 1.971796 2.588725 0.526692 15 1 0 0.634581 -2.024342 -0.668783 16 1 0 -1.477761 -1.138497 -1.579973 17 1 0 -1.839669 0.572351 -1.488771 18 1 0 2.795327 -2.580395 -0.160979 19 1 0 -0.195756 3.135575 0.065306 20 1 0 -4.187900 -0.885027 0.583679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6243815 0.6011450 0.4874254 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.5205006630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559465225 A.U. after 13 cycles Convg = 0.2992D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012131586 RMS 0.001688941 Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.08D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00878 0.01393 0.01483 0.01874 0.01943 Eigenvalues --- 0.01966 0.01986 0.01996 0.02006 0.02014 Eigenvalues --- 0.02200 0.02296 0.03564 0.03593 0.04021 Eigenvalues --- 0.05090 0.06596 0.10407 0.13504 0.15916 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16915 Eigenvalues --- 0.22011 0.22389 0.23126 0.23891 0.24862 Eigenvalues --- 0.25000 0.25001 0.25096 0.26653 0.33524 Eigenvalues --- 0.34322 0.34453 0.37516 0.40126 0.40334 Eigenvalues --- 0.43118 0.43514 0.43675 0.43814 0.44471 Eigenvalues --- 0.44721 0.45260 0.53718 0.76685 0.76748 Eigenvalues --- 0.80027 0.80676 0.89795 0.977121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.17031 -0.15753 0.03586 -0.04863 Cosine: 0.996 > 0.710 Length: 0.791 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01797775 RMS(Int)= 0.00013799 Iteration 2 RMS(Cart)= 0.00018448 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63061 0.00041 -0.00054 0.00119 0.00064 2.63125 R2 2.64047 -0.00066 -0.00019 -0.00181 -0.00200 2.63847 R3 2.05049 0.00012 0.00479 -0.00371 0.00109 2.05158 R4 2.64019 0.00035 -0.00111 0.00080 -0.00030 2.63989 R5 2.05724 0.00011 0.00531 -0.00400 0.00131 2.05855 R6 2.64043 0.00045 -0.00091 0.00105 0.00015 2.64058 R7 2.63868 0.00036 -0.00080 0.00124 0.00044 2.63912 R8 2.05869 0.00011 0.00528 -0.00398 0.00130 2.05999 R9 2.84897 -0.00055 0.00114 -0.00288 -0.00174 2.84722 R10 2.87167 0.00105 0.00615 -0.00119 0.00496 2.87664 R11 2.07393 -0.00025 -0.00011 -0.00090 -0.00101 2.07292 R12 2.07111 -0.00014 -0.00013 -0.00062 -0.00074 2.07036 R13 2.57710 0.00634 0.01078 0.00208 0.01287 2.58997 R14 2.65104 -0.00068 -0.00006 -0.00178 -0.00184 2.64919 R15 2.58147 0.00644 0.01091 0.00229 0.01320 2.59467 R16 2.53745 0.01213 0.01222 0.00707 0.01930 2.55675 R17 2.28873 -0.00106 -0.00165 -0.00200 -0.00364 2.28509 R18 1.82757 0.00212 0.00796 -0.00297 0.00500 1.83256 R19 1.82697 0.00220 0.00800 -0.00285 0.00515 1.83212 R20 1.83852 0.00262 0.00872 -0.00260 0.00613 1.84465 A1 2.09122 -0.00039 0.00034 -0.00239 -0.00205 2.08917 A2 2.10900 0.00043 0.00102 0.00203 0.00306 2.11206 A3 2.08296 -0.00005 -0.00137 0.00036 -0.00101 2.08195 A4 2.10843 -0.00013 -0.00010 -0.00136 -0.00147 2.10696 A5 2.08756 -0.00010 0.00042 -0.00084 -0.00042 2.08714 A6 2.08719 0.00023 -0.00032 0.00222 0.00190 2.08908 A7 2.12041 -0.00012 -0.00018 -0.00122 -0.00140 2.11901 A8 2.08578 0.00027 0.00083 0.00178 0.00261 2.08839 A9 2.07699 -0.00016 -0.00065 -0.00055 -0.00120 2.07578 A10 1.98748 -0.00020 0.00045 -0.00307 -0.00262 1.98485 A11 1.93794 0.00007 0.00059 0.00076 0.00134 1.93929 A12 1.93425 0.00023 0.00044 0.00168 0.00211 1.93635 A13 1.87799 -0.00004 -0.00156 -0.00039 -0.00195 1.87604 A14 1.87041 -0.00024 -0.00183 -0.00206 -0.00390 1.86651 A15 1.84900 0.00020 0.00192 0.00342 0.00531 1.85431 A16 2.08066 0.00049 -0.00022 0.00366 0.00344 2.08410 A17 2.05737 -0.00047 -0.00074 -0.00238 -0.00313 2.05424 A18 2.14515 -0.00002 0.00096 -0.00128 -0.00032 2.14483 A19 2.09210 0.00055 -0.00029 0.00393 0.00364 2.09574 A20 2.13981 0.00042 0.00168 -0.00017 0.00151 2.14132 A21 2.05126 -0.00097 -0.00138 -0.00378 -0.00516 2.04610 A22 2.11484 0.00068 0.00116 0.00248 0.00362 2.11846 A23 2.07351 -0.00040 0.00045 -0.00260 -0.00215 2.07135 A24 2.09484 -0.00028 -0.00158 0.00012 -0.00147 2.09337 A25 1.94014 -0.00202 -0.00541 -0.00512 -0.01059 1.92955 A26 2.20988 -0.00019 0.00186 0.00110 0.00291 2.21279 A27 2.13316 0.00222 0.00355 0.00402 0.00752 2.14068 A28 1.90218 0.00021 -0.00416 0.00056 -0.00359 1.89858 A29 1.90216 0.00023 -0.00481 0.00121 -0.00359 1.89857 A30 1.84935 0.00022 -0.00605 0.00304 -0.00302 1.84633 D1 0.00216 0.00001 -0.00017 0.00053 0.00037 0.00253 D2 3.13865 0.00005 -0.00071 0.00351 0.00282 3.14147 D3 -3.13814 -0.00004 0.00018 -0.00232 -0.00214 -3.14028 D4 -0.00165 0.00001 -0.00036 0.00066 0.00031 -0.00135 D5 0.00527 -0.00002 0.00069 -0.00174 -0.00106 0.00422 D6 -3.13959 -0.00005 0.00081 -0.00361 -0.00280 3.14080 D7 -3.13758 0.00003 0.00035 0.00106 0.00141 -3.13617 D8 0.00074 -0.00001 0.00047 -0.00080 -0.00033 0.00041 D9 -0.00883 0.00001 -0.00040 0.00142 0.00102 -0.00781 D10 3.13703 0.00009 -0.00106 0.00562 0.00459 -3.14157 D11 3.13787 -0.00003 0.00013 -0.00155 -0.00142 3.13645 D12 0.00054 0.00004 -0.00053 0.00265 0.00214 0.00268 D13 -0.00618 0.00000 -0.00065 0.00101 0.00035 -0.00583 D14 3.13886 0.00004 -0.00079 0.00298 0.00219 3.14105 D15 3.13984 -0.00002 0.00035 -0.00143 -0.00110 3.13874 D16 0.00169 0.00002 0.00020 0.00053 0.00073 0.00243 D17 -3.14005 0.00002 0.00010 0.00058 0.00066 -3.13939 D18 -0.00041 0.00002 0.00009 0.00093 0.00103 0.00062 D19 -0.00286 0.00004 -0.00088 0.00302 0.00211 -0.00074 D20 3.13678 0.00005 -0.00090 0.00337 0.00248 3.13926 D21 1.64388 0.00027 0.00554 0.02510 0.03064 1.67453 D22 -1.49573 0.00026 0.00551 0.02475 0.03027 -1.46546 D23 -0.47904 0.00041 0.00681 0.02727 0.03408 -0.44497 D24 2.66453 0.00041 0.00678 0.02692 0.03371 2.69824 D25 -2.52905 -0.00002 0.00380 0.02149 0.02528 -2.50377 D26 0.61452 -0.00002 0.00377 0.02114 0.02490 0.63943 D27 3.11429 0.00014 -0.00174 0.00640 0.00466 3.11895 D28 -0.02756 -0.00020 -0.00018 -0.01416 -0.01433 -0.04189 D29 -1.01307 0.00006 -0.00182 0.00502 0.00319 -1.00988 D30 2.12827 -0.00028 -0.00027 -0.01554 -0.01580 2.11246 D31 0.96875 0.00015 -0.00126 0.00778 0.00651 0.97526 D32 -2.17310 -0.00018 0.00029 -0.01278 -0.01248 -2.18558 D33 3.12445 -0.00009 -0.00091 -0.00197 -0.00288 3.12157 D34 -0.02054 -0.00013 -0.00077 -0.00390 -0.00468 -0.02522 D35 0.00787 -0.00003 0.00044 -0.00214 -0.00170 0.00616 D36 -3.13566 -0.00002 0.00049 -0.00179 -0.00133 -3.13699 D37 -3.13778 -0.00009 0.00102 -0.00612 -0.00506 3.14035 D38 0.00188 -0.00009 0.00107 -0.00577 -0.00469 -0.00281 D39 -0.01631 -0.00009 -0.00003 -0.00349 -0.00351 -0.01983 D40 3.12945 -0.00002 -0.00066 0.00060 -0.00006 3.12939 D41 -3.13777 -0.00015 0.00092 -0.00961 -0.00871 3.13670 D42 0.00407 0.00017 -0.00057 0.00990 0.00935 0.01342 Item Value Threshold Converged? Maximum Force 0.012132 0.002500 NO RMS Force 0.001689 0.001667 NO Maximum Displacement 0.060469 0.010000 NO RMS Displacement 0.017963 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392397 0.000000 3 C 2.412064 2.772297 0.000000 4 C 4.317560 3.803671 2.532142 0.000000 5 C 1.396219 2.411365 1.397334 3.822176 0.000000 6 C 2.424376 1.396968 2.407254 2.518706 2.797839 7 C 2.810906 2.424829 1.396561 1.506686 2.436593 8 C 5.123020 4.566978 3.436470 1.522252 4.659519 9 O 2.367879 3.645063 2.431229 4.963363 1.370553 10 O 3.695408 2.430758 3.643572 2.783507 4.170194 11 O 6.417432 5.815178 4.601074 2.365177 5.903102 12 O 4.977821 4.481036 3.603238 2.446198 4.606317 13 H 1.085648 2.162188 3.393183 5.403177 2.147343 14 H 2.150146 1.089340 3.861635 4.672883 3.397197 15 H 3.399668 3.862398 1.090102 2.728776 2.155974 16 H 4.826708 4.556955 2.679135 1.096943 4.059579 17 H 4.814954 4.059999 3.364823 1.095590 4.540737 18 H 3.174561 4.326163 2.454995 4.886312 1.916932 19 H 3.837006 2.453299 4.324073 3.748041 4.596856 20 H 6.968115 6.365893 5.237629 3.197984 6.480065 6 7 8 9 10 6 C 0.000000 7 C 1.401893 0.000000 8 C 3.317787 2.536312 0.000000 9 O 4.167686 3.704344 5.742666 0.000000 10 O 1.373041 2.369008 3.342371 5.540385 0.000000 11 O 4.493800 3.712085 1.352974 6.940486 4.277758 12 O 3.446734 2.882351 1.209218 5.635383 3.574037 13 H 3.412781 3.896506 6.175557 2.578206 4.587853 14 H 2.155442 3.410041 5.349689 4.516123 2.686327 15 H 3.393027 2.147502 3.528999 2.688667 4.513869 16 H 3.396558 2.159641 2.127012 4.996756 3.805589 17 H 2.697702 2.156519 2.118874 5.755027 2.489937 18 H 4.594843 3.843982 5.625121 0.969751 5.941184 19 H 1.918937 3.177719 4.237210 5.940589 0.969517 20 H 5.099677 4.400960 1.871368 7.482700 4.841134 11 12 13 14 15 11 O 0.000000 12 O 2.249032 0.000000 13 H 7.483836 5.948684 0.000000 14 H 6.556665 5.203798 2.489611 0.000000 15 H 4.516139 3.794505 4.291861 4.951735 0.000000 16 H 2.589221 3.116568 5.890661 5.505086 2.456983 17 H 2.565201 3.128815 5.881176 4.765560 3.673069 18 H 6.726359 5.585314 3.524219 5.283191 2.292475 19 H 5.165111 4.325407 4.562050 2.288997 5.280739 20 H 0.976145 2.272363 8.004617 7.062303 5.146213 16 17 18 19 20 16 H 0.000000 17 H 1.753844 0.000000 18 H 4.727341 5.759022 0.000000 19 H 4.761631 3.426030 6.463095 0.000000 20 H 3.472844 3.455118 7.264894 5.660261 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613367 0.566926 0.331118 2 6 0 1.662922 1.581748 0.256545 3 6 0 0.945170 -1.014137 -0.400601 4 6 0 -1.429981 -0.299708 -0.910497 5 6 0 2.254875 -0.742081 0.003383 6 6 0 0.352443 1.304403 -0.139998 7 6 0 -0.017250 -0.005070 -0.477504 8 6 0 -2.392801 -0.517854 0.248226 9 8 0 3.222867 -1.708448 0.090219 10 8 0 -0.616568 2.273210 -0.227589 11 8 0 -3.644326 -0.748648 -0.211076 12 8 0 -2.120288 -0.515537 1.426334 13 1 0 3.632787 0.776911 0.639857 14 1 0 1.944654 2.602349 0.512791 15 1 0 0.661623 -2.034257 -0.659985 16 1 0 -1.470417 -1.193314 -1.545414 17 1 0 -1.834783 0.521931 -1.511630 18 1 0 2.832142 -2.563883 -0.146386 19 1 0 -0.234154 3.122417 0.041799 20 1 0 -4.197801 -0.882132 0.581835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6373121 0.5979595 0.4868999 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.0521165143 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559816553 A.U. after 12 cycles Convg = 0.6711D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004507704 RMS 0.000544547 Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 8.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00772 0.01386 0.01483 0.01871 0.01943 Eigenvalues --- 0.01967 0.01986 0.01996 0.02006 0.02167 Eigenvalues --- 0.02220 0.02305 0.03559 0.03588 0.04021 Eigenvalues --- 0.05123 0.06633 0.10398 0.13490 0.15957 Eigenvalues --- 0.16000 0.16000 0.16006 0.16031 0.16603 Eigenvalues --- 0.22033 0.22226 0.22930 0.23830 0.24763 Eigenvalues --- 0.25000 0.25003 0.25093 0.27775 0.33454 Eigenvalues --- 0.34311 0.34470 0.37485 0.40159 0.40348 Eigenvalues --- 0.43238 0.43404 0.43672 0.43806 0.44469 Eigenvalues --- 0.44813 0.45362 0.51537 0.76687 0.76750 Eigenvalues --- 0.80278 0.80720 0.88819 0.980631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.99484 0.20403 -0.20100 -0.00003 0.00216 Cosine: 0.990 > 0.670 Length: 0.804 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02206171 RMS(Int)= 0.00016185 Iteration 2 RMS(Cart)= 0.00026172 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63125 0.00032 0.00024 0.00052 0.00076 2.63201 R2 2.63847 -0.00007 0.00049 -0.00121 -0.00072 2.63775 R3 2.05158 -0.00034 0.00122 -0.00135 -0.00013 2.05145 R4 2.63989 -0.00017 -0.00093 0.00027 -0.00066 2.63923 R5 2.05855 -0.00042 0.00173 -0.00194 -0.00021 2.05835 R6 2.64058 -0.00002 -0.00080 0.00060 -0.00020 2.64038 R7 2.63912 0.00023 0.00028 0.00023 0.00051 2.63963 R8 2.05999 -0.00041 0.00171 -0.00189 -0.00018 2.05981 R9 2.84722 -0.00023 0.00011 -0.00114 -0.00103 2.84620 R10 2.87664 0.00013 0.00312 -0.00100 0.00212 2.87876 R11 2.07292 -0.00012 -0.00045 -0.00015 -0.00060 2.07232 R12 2.07036 0.00008 -0.00050 0.00049 -0.00001 2.07036 R13 2.58997 0.00133 0.00547 0.00032 0.00579 2.59576 R14 2.64919 0.00012 0.00137 -0.00158 -0.00021 2.64898 R15 2.59467 0.00134 0.00569 0.00024 0.00592 2.60060 R16 2.55675 0.00451 0.00625 0.00433 0.01058 2.56733 R17 2.28509 -0.00058 -0.00236 0.00046 -0.00190 2.28319 R18 1.83256 -0.00037 0.00286 -0.00147 0.00138 1.83395 R19 1.83212 -0.00034 0.00293 -0.00146 0.00147 1.83359 R20 1.84465 -0.00037 0.00348 -0.00173 0.00175 1.84640 A1 2.08917 -0.00005 0.00057 -0.00129 -0.00072 2.08845 A2 2.11206 0.00003 0.00059 0.00040 0.00100 2.11305 A3 2.08195 0.00002 -0.00117 0.00089 -0.00027 2.08168 A4 2.10696 -0.00019 -0.00074 -0.00054 -0.00128 2.10568 A5 2.08714 0.00008 0.00050 -0.00019 0.00030 2.08744 A6 2.08908 0.00011 0.00024 0.00073 0.00098 2.09006 A7 2.11901 -0.00016 -0.00070 -0.00041 -0.00111 2.11790 A8 2.08839 0.00003 0.00083 0.00003 0.00086 2.08925 A9 2.07578 0.00012 -0.00013 0.00038 0.00025 2.07603 A10 1.98485 0.00003 0.00022 -0.00089 -0.00067 1.98418 A11 1.93929 0.00007 0.00056 -0.00009 0.00046 1.93975 A12 1.93635 -0.00008 0.00026 0.00028 0.00053 1.93688 A13 1.87604 -0.00018 -0.00158 -0.00086 -0.00244 1.87360 A14 1.86651 0.00014 -0.00150 0.00183 0.00033 1.86685 A15 1.85431 0.00003 0.00209 -0.00020 0.00188 1.85619 A16 2.08410 0.00024 0.00033 0.00162 0.00195 2.08604 A17 2.05424 -0.00004 0.00029 -0.00141 -0.00113 2.05312 A18 2.14483 -0.00020 -0.00061 -0.00021 -0.00082 2.14401 A19 2.09574 0.00028 0.00025 0.00192 0.00217 2.09791 A20 2.14132 -0.00013 -0.00077 0.00072 -0.00005 2.14127 A21 2.04610 -0.00015 0.00053 -0.00264 -0.00211 2.04399 A22 2.11846 0.00005 0.00042 0.00079 0.00121 2.11967 A23 2.07135 -0.00012 0.00029 -0.00128 -0.00099 2.07036 A24 2.09337 0.00007 -0.00071 0.00049 -0.00022 2.09315 A25 1.92955 -0.00015 -0.00138 -0.00223 -0.00368 1.92587 A26 2.21279 0.00037 0.00194 0.00093 0.00281 2.21559 A27 2.14068 -0.00021 -0.00055 0.00165 0.00103 2.14171 A28 1.89858 0.00022 0.00004 -0.00065 -0.00060 1.89798 A29 1.89857 0.00029 -0.00032 0.00004 -0.00027 1.89830 A30 1.84633 0.00045 -0.00060 0.00147 0.00087 1.84719 D1 0.00253 -0.00000 -0.00017 0.00019 0.00002 0.00255 D2 3.14147 -0.00002 -0.00096 0.00071 -0.00025 3.14122 D3 -3.14028 0.00002 0.00037 -0.00017 0.00020 -3.14008 D4 -0.00135 -0.00000 -0.00041 0.00035 -0.00006 -0.00141 D5 0.00422 -0.00001 0.00078 -0.00142 -0.00064 0.00357 D6 3.14080 0.00000 0.00123 -0.00179 -0.00056 3.14024 D7 -3.13617 -0.00003 0.00024 -0.00107 -0.00083 -3.13700 D8 0.00041 -0.00001 0.00069 -0.00144 -0.00075 -0.00034 D9 -0.00781 0.00002 -0.00037 0.00124 0.00087 -0.00693 D10 -3.14157 -0.00002 -0.00171 0.00187 0.00016 -3.14141 D11 3.13645 0.00003 0.00041 0.00072 0.00114 3.13758 D12 0.00268 -0.00000 -0.00093 0.00135 0.00042 0.00310 D13 -0.00583 0.00001 -0.00085 0.00124 0.00039 -0.00544 D14 3.14105 -0.00001 -0.00133 0.00164 0.00030 3.14136 D15 3.13874 0.00001 0.00072 -0.00052 0.00020 3.13894 D16 0.00243 -0.00000 0.00024 -0.00013 0.00012 0.00255 D17 -3.13939 0.00002 0.00152 -0.00065 0.00088 -3.13851 D18 0.00062 0.00001 0.00031 0.00018 0.00049 0.00111 D19 -0.00074 0.00001 -0.00004 0.00110 0.00106 0.00032 D20 3.13926 0.00000 -0.00126 0.00193 0.00067 3.13993 D21 1.67453 0.00010 0.00509 0.02305 0.02814 1.70267 D22 -1.46546 0.00011 0.00632 0.02221 0.02854 -1.43692 D23 -0.44497 0.00026 0.00658 0.02488 0.03147 -0.41350 D24 2.69824 0.00027 0.00782 0.02404 0.03186 2.73010 D25 -2.50377 0.00024 0.00349 0.02501 0.02849 -2.47529 D26 0.63943 0.00025 0.00472 0.02417 0.02888 0.66831 D27 3.11895 -0.00035 -0.00201 -0.01507 -0.01708 3.10187 D28 -0.04189 0.00022 0.00005 0.00539 0.00544 -0.03645 D29 -1.00988 -0.00037 -0.00232 -0.01640 -0.01872 -1.02860 D30 2.11246 0.00020 -0.00026 0.00406 0.00380 2.11626 D31 0.97526 -0.00036 -0.00139 -0.01616 -0.01755 0.95771 D32 -2.18558 0.00021 0.00067 0.00430 0.00497 -2.18061 D33 3.12157 -0.00009 -0.00110 -0.00221 -0.00330 3.11827 D34 -0.02522 -0.00008 -0.00062 -0.00259 -0.00321 -0.02843 D35 0.00616 -0.00002 0.00031 -0.00142 -0.00111 0.00505 D36 -3.13699 -0.00003 -0.00090 -0.00060 -0.00149 -3.13849 D37 3.14035 0.00002 0.00158 -0.00200 -0.00043 3.13992 D38 -0.00281 0.00001 0.00037 -0.00118 -0.00081 -0.00362 D39 -0.01983 -0.00007 0.00031 -0.00274 -0.00243 -0.02226 D40 3.12939 -0.00010 -0.00100 -0.00215 -0.00314 3.12625 D41 3.13670 0.00027 0.00117 0.00963 0.01079 -3.13569 D42 0.01342 -0.00027 -0.00080 -0.00983 -0.01063 0.00280 Item Value Threshold Converged? Maximum Force 0.004508 0.002500 NO RMS Force 0.000545 0.001667 YES Maximum Displacement 0.092984 0.010000 NO RMS Displacement 0.022092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392797 0.000000 3 C 2.413017 2.773552 0.000000 4 C 4.317876 3.803597 2.532757 0.000000 5 C 1.395840 2.410877 1.397229 3.821852 0.000000 6 C 2.423535 1.396620 2.406680 2.517974 2.795455 7 C 2.811777 2.425942 1.396831 1.506144 2.435980 8 C 5.122230 4.555455 3.450804 1.523375 4.668911 9 O 2.369360 3.647160 2.433276 4.966027 1.373616 10 O 3.697876 2.433161 3.645201 2.781558 4.170905 11 O 6.420611 5.805495 4.620150 2.367583 5.918136 12 O 4.978962 4.461995 3.630562 2.448047 4.627003 13 H 1.085580 2.163090 3.393595 5.403422 2.146777 14 H 2.150600 1.089231 3.862781 4.672452 3.396808 15 H 3.400452 3.863557 1.090006 2.730356 2.156328 16 H 4.828299 4.561383 2.674494 1.096626 4.056774 17 H 4.815523 4.065310 3.359276 1.095586 4.535750 18 H 3.176266 4.328431 2.456713 4.889024 1.919765 19 H 3.840088 2.456077 4.326501 3.746855 4.598310 20 H 6.973759 6.353082 5.265137 3.201912 6.503027 6 7 8 9 10 6 C 0.000000 7 C 1.401781 0.000000 8 C 3.302696 2.536243 0.000000 9 O 4.168356 3.706574 5.761052 0.000000 10 O 1.376176 2.370051 3.312188 5.544163 0.000000 11 O 4.480494 3.714834 1.358574 6.966492 4.244514 12 O 3.422298 2.884710 1.208212 5.670415 3.525153 13 H 3.412448 3.897299 6.174456 2.577939 4.591037 14 H 2.155639 3.411017 5.331973 4.518081 2.688737 15 H 3.392632 2.147820 3.554932 2.690326 4.515274 16 H 3.400734 2.159252 2.125932 4.994406 3.811950 17 H 2.705472 2.156415 2.120098 5.750507 2.503870 18 H 4.595507 3.845947 5.648819 0.970484 5.944670 19 H 1.922082 3.179444 4.205218 5.945077 0.970293 20 H 5.082463 4.406037 1.877466 7.520711 4.796879 11 12 13 14 15 11 O 0.000000 12 O 2.253793 0.000000 13 H 7.486892 5.949378 0.000000 14 H 6.539016 5.173018 2.491138 0.000000 15 H 4.548740 3.839907 4.291926 4.952786 0.000000 16 H 2.595613 3.116983 5.892158 5.510839 2.447739 17 H 2.558394 3.128955 5.881866 4.773277 3.664187 18 H 6.759133 5.629692 3.524484 5.285376 2.293854 19 H 5.128372 4.270476 4.566103 2.291900 5.282955 20 H 0.977071 2.279421 8.010152 7.037692 5.191983 16 17 18 19 20 16 H 0.000000 17 H 1.754822 0.000000 18 H 4.722571 5.752565 0.000000 19 H 4.769502 3.440632 6.467382 0.000000 20 H 3.480509 3.449338 7.312639 5.609080 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609271 0.589803 0.328312 2 6 0 1.644815 1.591203 0.245207 3 6 0 0.963190 -1.020475 -0.392848 4 6 0 -1.421740 -0.341076 -0.908002 5 6 0 2.268269 -0.725742 0.009833 6 6 0 0.339476 1.291328 -0.150662 7 6 0 -0.013259 -0.025268 -0.477985 8 6 0 -2.389885 -0.523812 0.253881 9 8 0 3.252042 -1.679701 0.104556 10 8 0 -0.645922 2.247104 -0.247325 11 8 0 -3.645719 -0.755511 -0.209712 12 8 0 -2.127531 -0.475125 1.432259 13 1 0 3.625528 0.814943 0.636560 14 1 0 1.911852 2.617398 0.494281 15 1 0 0.694284 -2.046342 -0.644643 16 1 0 -1.455608 -1.257638 -1.509131 17 1 0 -1.827287 0.457103 -1.539469 18 1 0 2.872151 -2.543186 -0.123292 19 1 0 -0.276571 3.104164 0.018186 20 1 0 -4.208145 -0.856345 0.582864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540478 0.5949713 0.4865990 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.9276521986 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559878652 A.U. after 12 cycles Convg = 0.6668D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001325096 RMS 0.000300904 Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.76D-01 RLast= 8.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00535 0.01374 0.01483 0.01871 0.01943 Eigenvalues --- 0.01968 0.01987 0.01997 0.02006 0.02199 Eigenvalues --- 0.02296 0.03275 0.03543 0.03593 0.04022 Eigenvalues --- 0.05178 0.06662 0.10382 0.13615 0.15726 Eigenvalues --- 0.15996 0.16000 0.16012 0.16046 0.16148 Eigenvalues --- 0.22040 0.22247 0.23070 0.23814 0.24723 Eigenvalues --- 0.24998 0.25023 0.25129 0.27872 0.33464 Eigenvalues --- 0.34345 0.34481 0.37863 0.40165 0.40345 Eigenvalues --- 0.43148 0.43406 0.43670 0.43785 0.44169 Eigenvalues --- 0.44607 0.45237 0.54626 0.76698 0.76762 Eigenvalues --- 0.79429 0.80677 0.86467 0.984661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.86464 0.51851 -0.33776 -0.05406 -0.01419 DIIS coeff's: 0.02286 Cosine: 0.933 > 0.500 Length: 0.910 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01778159 RMS(Int)= 0.00012613 Iteration 2 RMS(Cart)= 0.00017820 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63201 0.00014 0.00056 0.00013 0.00069 2.63270 R2 2.63775 0.00002 -0.00027 0.00002 -0.00025 2.63750 R3 2.05145 -0.00032 -0.00103 0.00047 -0.00057 2.05088 R4 2.63923 -0.00017 -0.00007 -0.00051 -0.00059 2.63864 R5 2.05835 -0.00041 -0.00086 0.00009 -0.00076 2.05758 R6 2.64038 -0.00003 0.00003 -0.00013 -0.00010 2.64028 R7 2.63963 0.00005 0.00066 -0.00024 0.00042 2.64005 R8 2.05981 -0.00039 -0.00086 0.00014 -0.00072 2.05909 R9 2.84620 -0.00003 -0.00100 0.00042 -0.00059 2.84561 R10 2.87876 -0.00042 0.00070 -0.00040 0.00030 2.87906 R11 2.07232 0.00011 -0.00054 0.00048 -0.00006 2.07226 R12 2.07036 0.00001 -0.00054 0.00056 0.00002 2.07038 R13 2.59576 -0.00087 0.00260 -0.00041 0.00219 2.59795 R14 2.64898 0.00012 0.00021 0.00001 0.00021 2.64919 R15 2.60060 -0.00101 0.00279 -0.00067 0.00212 2.60271 R16 2.56733 0.00052 0.00427 0.00171 0.00599 2.57332 R17 2.28319 -0.00018 -0.00181 0.00078 -0.00103 2.28216 R18 1.83395 -0.00107 -0.00014 -0.00015 -0.00029 1.83366 R19 1.83359 -0.00107 -0.00007 -0.00019 -0.00026 1.83333 R20 1.84640 -0.00133 0.00028 -0.00065 -0.00037 1.84603 A1 2.08845 0.00003 -0.00049 0.00030 -0.00018 2.08827 A2 2.11305 -0.00008 0.00093 -0.00079 0.00014 2.11320 A3 2.08168 0.00005 -0.00044 0.00049 0.00004 2.08172 A4 2.10568 -0.00008 -0.00080 -0.00009 -0.00090 2.10478 A5 2.08744 0.00007 -0.00010 0.00053 0.00043 2.08787 A6 2.09006 0.00001 0.00090 -0.00044 0.00047 2.09053 A7 2.11790 -0.00007 -0.00073 -0.00002 -0.00076 2.11714 A8 2.08925 -0.00005 0.00101 -0.00090 0.00011 2.08935 A9 2.07603 0.00012 -0.00027 0.00092 0.00065 2.07668 A10 1.98418 0.00003 -0.00098 0.00100 0.00002 1.98420 A11 1.93975 -0.00015 0.00052 -0.00096 -0.00045 1.93929 A12 1.93688 0.00012 0.00069 0.00006 0.00074 1.93762 A13 1.87360 0.00019 -0.00068 0.00088 0.00020 1.87380 A14 1.86685 -0.00015 -0.00162 0.00072 -0.00090 1.86595 A15 1.85619 -0.00004 0.00221 -0.00181 0.00039 1.85659 A16 2.08604 0.00004 0.00135 -0.00032 0.00103 2.08707 A17 2.05312 0.00007 -0.00050 0.00026 -0.00024 2.05288 A18 2.14401 -0.00011 -0.00086 0.00007 -0.00079 2.14322 A19 2.09791 0.00007 0.00139 -0.00016 0.00122 2.09913 A20 2.14127 -0.00006 -0.00069 0.00049 -0.00020 2.14107 A21 2.04399 -0.00001 -0.00070 -0.00032 -0.00102 2.04296 A22 2.11967 0.00001 0.00094 -0.00033 0.00062 2.12029 A23 2.07036 0.00000 -0.00072 0.00031 -0.00041 2.06995 A24 2.09315 -0.00001 -0.00024 0.00003 -0.00020 2.09295 A25 1.92587 0.00022 -0.00189 0.00063 -0.00124 1.92463 A26 2.21559 0.00030 0.00102 0.00106 0.00209 2.21768 A27 2.14171 -0.00052 0.00079 -0.00168 -0.00088 2.14084 A28 1.89798 0.00005 0.00084 -0.00035 0.00049 1.89847 A29 1.89830 0.00009 0.00088 -0.00004 0.00084 1.89913 A30 1.84719 -0.00000 0.00136 -0.00052 0.00084 1.84804 D1 0.00255 0.00000 0.00012 0.00002 0.00013 0.00268 D2 3.14122 -0.00000 0.00084 -0.00102 -0.00018 3.14104 D3 -3.14008 0.00001 -0.00069 0.00111 0.00041 -3.13967 D4 -0.00141 0.00000 0.00003 0.00007 0.00010 -0.00131 D5 0.00357 -0.00001 -0.00016 -0.00059 -0.00075 0.00283 D6 3.14024 -0.00001 -0.00059 0.00010 -0.00050 3.13974 D7 -3.13700 -0.00001 0.00063 -0.00166 -0.00102 -3.13802 D8 -0.00034 -0.00001 0.00020 -0.00096 -0.00077 -0.00111 D9 -0.00693 0.00001 0.00023 0.00076 0.00100 -0.00594 D10 -3.14141 0.00002 0.00114 -0.00051 0.00063 -3.14079 D11 3.13758 0.00002 -0.00049 0.00180 0.00131 3.13889 D12 0.00310 0.00002 0.00042 0.00053 0.00094 0.00404 D13 -0.00544 0.00000 -0.00016 0.00040 0.00024 -0.00519 D14 3.14136 -0.00000 0.00031 -0.00034 -0.00002 3.14133 D15 3.13894 0.00001 -0.00014 0.00056 0.00043 3.13937 D16 0.00255 0.00000 0.00033 -0.00017 0.00016 0.00271 D17 -3.13851 0.00000 0.00114 -0.00054 0.00062 -3.13789 D18 0.00111 0.00001 0.00050 0.00037 0.00087 0.00197 D19 0.00032 -0.00000 0.00113 -0.00070 0.00044 0.00076 D20 3.13993 0.00001 0.00048 0.00021 0.00068 3.14062 D21 1.70267 0.00026 0.00856 0.02236 0.03092 1.73359 D22 -1.43692 0.00025 0.00924 0.02144 0.03068 -1.40624 D23 -0.41350 0.00010 0.00978 0.02121 0.03099 -0.38251 D24 2.73010 0.00009 0.01045 0.02029 0.03074 2.76084 D25 -2.47529 0.00017 0.00627 0.02405 0.03031 -2.44497 D26 0.66831 0.00016 0.00694 0.02313 0.03006 0.69838 D27 3.10187 0.00027 0.00367 -0.00376 -0.00009 3.10178 D28 -0.03645 -0.00033 -0.00614 -0.00637 -0.01252 -0.04897 D29 -1.02860 0.00025 0.00316 -0.00368 -0.00051 -1.02911 D30 2.11626 -0.00035 -0.00665 -0.00629 -0.01294 2.10332 D31 0.95771 0.00022 0.00461 -0.00500 -0.00039 0.95732 D32 -2.18061 -0.00038 -0.00520 -0.00761 -0.01282 -2.19343 D33 3.11827 -0.00006 -0.00093 -0.00213 -0.00306 3.11521 D34 -0.02843 -0.00005 -0.00139 -0.00141 -0.00280 -0.03123 D35 0.00505 -0.00002 -0.00053 -0.00095 -0.00148 0.00358 D36 -3.13849 -0.00001 -0.00120 -0.00005 -0.00123 -3.13972 D37 3.13992 -0.00002 -0.00137 0.00026 -0.00112 3.13879 D38 -0.00362 -0.00001 -0.00204 0.00115 -0.00088 -0.00450 D39 -0.02226 -0.00010 -0.00080 -0.00282 -0.00362 -0.02587 D40 3.12625 -0.00010 0.00007 -0.00406 -0.00399 3.12226 D41 -3.13569 -0.00031 -0.00452 -0.00183 -0.00633 3.14116 D42 0.00280 0.00026 0.00481 0.00066 0.00545 0.00825 Item Value Threshold Converged? Maximum Force 0.001325 0.002500 YES RMS Force 0.000301 0.001667 YES Maximum Displacement 0.061450 0.010000 NO RMS Displacement 0.017786 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393163 0.000000 3 C 2.413578 2.774597 0.000000 4 C 4.317890 3.803538 2.533112 0.000000 5 C 1.395705 2.410947 1.397175 3.821632 0.000000 6 C 2.422964 1.396309 2.406676 2.517651 2.794295 7 C 2.812108 2.426624 1.397055 1.505834 2.435609 8 C 5.121556 4.543481 3.465980 1.523534 4.679457 9 O 2.370062 3.648293 2.433724 4.966832 1.374778 10 O 3.698543 2.433736 3.645858 2.780458 4.170842 11 O 6.422716 5.799008 4.633220 2.369224 5.928515 12 O 4.980691 4.446718 3.653992 2.448972 4.645391 13 H 1.085280 2.163255 3.393693 5.403135 2.146437 14 H 2.150857 1.088826 3.863422 4.671857 3.396662 15 H 3.400486 3.864221 1.089625 2.731625 2.156030 16 H 4.828536 4.564778 2.669051 1.096594 4.053090 17 H 4.816203 4.071534 3.353045 1.095597 4.530788 18 H 3.176943 4.329672 2.457442 4.890435 1.920993 19 H 3.841850 2.457581 4.327818 3.745670 4.599183 20 H 6.976878 6.344070 5.282883 3.203681 6.517850 6 7 8 9 10 6 C 0.000000 7 C 1.401894 0.000000 8 C 3.286861 2.536132 0.000000 9 O 4.168359 3.707166 5.779122 0.000000 10 O 1.377296 2.370358 3.280898 5.545268 0.000000 11 O 4.471729 3.716864 1.361741 6.983326 4.222721 12 O 3.402339 2.886919 1.207665 5.699517 3.484498 13 H 3.411772 3.897327 6.173280 2.578098 4.591698 14 H 2.155311 3.411291 5.313268 4.519030 2.689177 15 H 3.392596 2.148110 3.582105 2.690057 4.515861 16 H 3.404568 2.158632 2.126196 4.989444 3.818307 17 H 2.714453 2.156679 2.119568 5.743742 2.520812 18 H 4.595789 3.846849 5.673141 0.970330 5.945937 19 H 1.923516 3.180120 4.171040 5.947197 0.970157 20 H 5.070681 4.408843 1.880641 7.544625 4.767701 11 12 13 14 15 11 O 0.000000 12 O 2.255611 0.000000 13 H 7.488592 5.950483 0.000000 14 H 6.526777 5.147531 2.491684 0.000000 15 H 4.571243 3.878112 4.291420 4.953047 0.000000 16 H 2.596718 3.114085 5.892142 5.515305 2.438150 17 H 2.558054 3.132251 5.882370 4.782059 3.654094 18 H 6.781072 5.666910 3.524473 5.286307 2.294117 19 H 5.102880 4.223558 4.568085 2.293592 5.284000 20 H 0.976875 2.282167 8.012864 7.020503 5.222056 16 17 18 19 20 16 H 0.000000 17 H 1.755065 0.000000 18 H 4.715992 5.744072 0.000000 19 H 4.776482 3.457409 6.469467 0.000000 20 H 3.480037 3.450467 7.343424 5.573793 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606117 0.606788 0.325363 2 6 0 1.631184 1.597850 0.234781 3 6 0 0.977206 -1.026319 -0.385249 4 6 0 -1.414977 -0.374572 -0.904234 5 6 0 2.278742 -0.714135 0.015553 6 6 0 0.329888 1.280682 -0.159824 7 6 0 -0.009793 -0.041875 -0.477261 8 6 0 -2.390272 -0.516527 0.257576 9 8 0 3.273280 -1.657865 0.116955 10 8 0 -0.666496 2.225757 -0.264693 11 8 0 -3.645330 -0.766681 -0.207817 12 8 0 -2.135668 -0.437471 1.435448 13 1 0 3.619454 0.844239 0.632930 14 1 0 1.886849 2.628132 0.477057 15 1 0 0.719833 -2.056523 -0.629630 16 1 0 -1.443735 -1.312278 -1.472036 17 1 0 -1.818285 0.399773 -1.566099 18 1 0 2.902357 -2.527255 -0.102401 19 1 0 -0.308327 3.088395 -0.002444 20 1 0 -4.213004 -0.845767 0.583243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679375 0.5927648 0.4863680 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.9558694299 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559909138 A.U. after 11 cycles Convg = 0.6094D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001906253 RMS 0.000383197 Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.94D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00279 0.01361 0.01483 0.01871 0.01943 Eigenvalues --- 0.01968 0.01988 0.01997 0.02006 0.02204 Eigenvalues --- 0.02298 0.03506 0.03592 0.04019 0.04211 Eigenvalues --- 0.05317 0.06665 0.10384 0.13839 0.15839 Eigenvalues --- 0.15995 0.16000 0.16020 0.16073 0.16156 Eigenvalues --- 0.22042 0.22406 0.23494 0.24302 0.24831 Eigenvalues --- 0.24997 0.25094 0.25192 0.28057 0.33516 Eigenvalues --- 0.34343 0.34495 0.38070 0.40185 0.40345 Eigenvalues --- 0.43127 0.43450 0.43682 0.43825 0.44438 Eigenvalues --- 0.44598 0.45377 0.75973 0.76231 0.76729 Eigenvalues --- 0.78101 0.80793 0.83934 0.991701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.11753 -0.78592 -0.58483 0.13984 0.12692 DIIS coeff's: -0.01372 0.00019 Cosine: 0.982 > 0.500 Length: 1.655 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03316800 RMS(Int)= 0.00037528 Iteration 2 RMS(Cart)= 0.00059384 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63270 -0.00005 0.00054 0.00004 0.00058 2.63327 R2 2.63750 -0.00003 -0.00044 0.00023 -0.00021 2.63729 R3 2.05088 -0.00012 -0.00112 0.00027 -0.00085 2.05003 R4 2.63864 -0.00006 -0.00049 0.00009 -0.00039 2.63825 R5 2.05758 -0.00018 -0.00169 0.00049 -0.00119 2.05639 R6 2.64028 0.00007 0.00006 0.00045 0.00051 2.64079 R7 2.64005 -0.00017 0.00013 -0.00029 -0.00016 2.63989 R8 2.05909 -0.00017 -0.00161 0.00049 -0.00113 2.05797 R9 2.84561 0.00007 -0.00042 0.00018 -0.00024 2.84537 R10 2.87906 -0.00060 -0.00137 -0.00101 -0.00237 2.87669 R11 2.07226 0.00005 0.00029 -0.00026 0.00002 2.07229 R12 2.07038 0.00012 0.00051 0.00014 0.00066 2.07103 R13 2.59795 -0.00169 -0.00124 -0.00034 -0.00158 2.59637 R14 2.64919 -0.00004 -0.00035 0.00044 0.00009 2.64928 R15 2.60271 -0.00191 -0.00149 -0.00065 -0.00214 2.60057 R16 2.57332 -0.00161 0.00250 -0.00022 0.00228 2.57560 R17 2.28216 0.00011 0.00016 -0.00052 -0.00036 2.28180 R18 1.83366 -0.00094 -0.00225 0.00014 -0.00211 1.83155 R19 1.83333 -0.00096 -0.00226 0.00014 -0.00212 1.83121 R20 1.84603 -0.00124 -0.00281 -0.00000 -0.00281 1.84322 A1 2.08827 0.00002 -0.00032 0.00045 0.00013 2.08840 A2 2.11320 -0.00007 -0.00046 -0.00006 -0.00052 2.11267 A3 2.08172 0.00005 0.00079 -0.00039 0.00039 2.08212 A4 2.10478 0.00002 -0.00062 0.00023 -0.00039 2.10439 A5 2.08787 0.00001 0.00048 -0.00015 0.00033 2.08820 A6 2.09053 -0.00003 0.00014 -0.00008 0.00006 2.09059 A7 2.11714 0.00001 -0.00047 0.00008 -0.00039 2.11675 A8 2.08935 -0.00005 -0.00060 0.00022 -0.00038 2.08897 A9 2.07668 0.00004 0.00107 -0.00030 0.00077 2.07746 A10 1.98420 0.00000 0.00030 0.00015 0.00045 1.98465 A11 1.93929 -0.00003 -0.00088 0.00010 -0.00077 1.93853 A12 1.93762 0.00004 0.00042 0.00086 0.00128 1.93890 A13 1.87380 0.00004 0.00073 -0.00081 -0.00008 1.87372 A14 1.86595 0.00000 0.00075 -0.00080 -0.00005 1.86590 A15 1.85659 -0.00006 -0.00139 0.00044 -0.00094 1.85564 A16 2.08707 -0.00007 0.00078 -0.00063 0.00015 2.08723 A17 2.05288 0.00005 -0.00037 0.00074 0.00037 2.05325 A18 2.14322 0.00002 -0.00042 -0.00011 -0.00053 2.14270 A19 2.09913 -0.00005 0.00106 -0.00075 0.00032 2.09945 A20 2.14107 0.00014 0.00026 0.00076 0.00102 2.14209 A21 2.04296 -0.00008 -0.00132 -0.00003 -0.00135 2.04161 A22 2.12029 0.00002 0.00015 0.00064 0.00078 2.12107 A23 2.06995 0.00007 -0.00043 0.00062 0.00019 2.07014 A24 2.09295 -0.00009 0.00029 -0.00125 -0.00097 2.09198 A25 1.92463 0.00017 -0.00009 -0.00019 -0.00030 1.92433 A26 2.21768 0.00013 0.00200 -0.00049 0.00148 2.21916 A27 2.14084 -0.00029 -0.00186 0.00068 -0.00121 2.13963 A28 1.89847 -0.00013 -0.00071 0.00140 0.00070 1.89916 A29 1.89913 -0.00012 -0.00011 0.00125 0.00114 1.90027 A30 1.84804 -0.00036 0.00010 -0.00206 -0.00196 1.84607 D1 0.00268 0.00000 0.00014 0.00014 0.00028 0.00296 D2 3.14104 0.00001 -0.00038 0.00176 0.00138 -3.14077 D3 -3.13967 -0.00001 0.00077 -0.00113 -0.00036 -3.14003 D4 -0.00131 0.00001 0.00025 0.00049 0.00073 -0.00057 D5 0.00283 -0.00001 -0.00121 -0.00042 -0.00163 0.00120 D6 3.13974 -0.00001 -0.00089 -0.00083 -0.00172 3.13802 D7 -3.13802 -0.00000 -0.00182 0.00083 -0.00099 -3.13902 D8 -0.00111 -0.00001 -0.00150 0.00041 -0.00108 -0.00219 D9 -0.00594 0.00001 0.00131 0.00081 0.00212 -0.00382 D10 -3.14079 0.00004 0.00083 0.00340 0.00423 -3.13656 D11 3.13889 -0.00000 0.00183 -0.00080 0.00102 3.13991 D12 0.00404 0.00003 0.00135 0.00178 0.00313 0.00717 D13 -0.00519 0.00001 0.00086 -0.00026 0.00060 -0.00460 D14 3.14133 0.00001 0.00051 0.00018 0.00069 -3.14116 D15 3.13937 0.00001 0.00022 0.00070 0.00091 3.14028 D16 0.00271 0.00001 -0.00012 0.00113 0.00100 0.00371 D17 -3.13789 -0.00002 -0.00095 0.00016 -0.00081 -3.13869 D18 0.00197 0.00001 0.00057 0.00119 0.00176 0.00373 D19 0.00076 -0.00002 -0.00032 -0.00079 -0.00112 -0.00036 D20 3.14062 0.00001 0.00120 0.00024 0.00144 -3.14112 D21 1.73359 0.00014 0.03389 0.01997 0.05386 1.78745 D22 -1.40624 0.00012 0.03234 0.01892 0.05126 -1.35499 D23 -0.38251 0.00012 0.03338 0.02084 0.05422 -0.32829 D24 2.76084 0.00009 0.03183 0.01979 0.05162 2.81246 D25 -2.44497 0.00018 0.03539 0.01967 0.05506 -2.38991 D26 0.69838 0.00016 0.03384 0.01862 0.05247 0.75084 D27 3.10178 -0.00004 -0.00586 -0.00706 -0.01291 3.08887 D28 -0.04897 -0.00007 -0.00868 -0.00716 -0.01585 -0.06482 D29 -1.02911 -0.00005 -0.00624 -0.00742 -0.01366 -1.04277 D30 2.10332 -0.00007 -0.00907 -0.00752 -0.01659 2.08673 D31 0.95732 -0.00009 -0.00714 -0.00767 -0.01480 0.94252 D32 -2.19343 -0.00012 -0.00996 -0.00777 -0.01774 -2.21117 D33 3.11521 -0.00003 -0.00312 -0.00085 -0.00397 3.11124 D34 -0.03123 -0.00003 -0.00278 -0.00128 -0.00406 -0.03529 D35 0.00358 -0.00001 -0.00164 -0.00146 -0.00310 0.00048 D36 -3.13972 0.00001 -0.00012 -0.00044 -0.00057 -3.14030 D37 3.13879 -0.00004 -0.00120 -0.00389 -0.00508 3.13371 D38 -0.00450 -0.00002 0.00032 -0.00288 -0.00256 -0.00706 D39 -0.02587 -0.00013 -0.00432 -0.00592 -0.01024 -0.03611 D40 3.12226 -0.00011 -0.00478 -0.00341 -0.00820 3.11406 D41 3.14116 -0.00003 -0.00196 -0.00068 -0.00264 3.13852 D42 0.00825 -0.00001 0.00069 -0.00057 0.00012 0.00837 Item Value Threshold Converged? Maximum Force 0.001906 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.111502 0.010000 NO RMS Displacement 0.033169 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393468 0.000000 3 C 2.413821 2.775108 0.000000 4 C 4.317633 3.802923 2.533478 0.000000 5 C 1.395595 2.411205 1.397444 3.821894 0.000000 6 C 2.422781 1.396101 2.406776 2.516873 2.794129 7 C 2.811989 2.426704 1.396969 1.505706 2.435500 8 C 5.120786 4.523186 3.491021 1.522278 4.698241 9 O 2.369520 3.647952 2.432878 4.966355 1.373940 10 O 3.697830 2.433240 3.644168 2.777034 4.169482 11 O 6.422427 5.780803 4.655515 2.368881 5.946252 12 O 4.982558 4.417762 3.693024 2.448542 4.677325 13 H 1.084831 2.162843 3.393671 5.402435 2.146210 14 H 2.150810 1.088194 3.863301 4.670441 3.396395 15 H 3.399961 3.864136 1.089029 2.732939 2.155544 16 H 4.828172 4.569126 2.660333 1.096606 4.047407 17 H 4.816941 4.082529 3.341016 1.095944 4.522035 18 H 3.175700 4.328812 2.456674 4.890598 1.919894 19 H 3.842762 2.458402 4.326682 3.741203 4.598996 20 H 6.974477 6.316839 5.310513 3.200970 6.540302 6 7 8 9 10 6 C 0.000000 7 C 1.401939 0.000000 8 C 3.259504 2.535344 0.000000 9 O 4.167367 3.706092 5.808548 0.000000 10 O 1.376163 2.368452 3.227373 5.543085 0.000000 11 O 4.448604 3.716756 1.362950 7.012085 4.174062 12 O 3.364290 2.888074 1.207477 5.748749 3.410401 13 H 3.411006 3.896763 6.172098 2.578167 4.590674 14 H 2.154638 3.410762 5.282162 4.518401 2.689200 15 H 3.392413 2.148022 3.626239 2.688613 4.513868 16 H 3.410196 2.157980 2.125049 4.979694 3.826039 17 H 2.730587 2.157746 2.118694 5.728676 2.550512 18 H 4.594639 3.845903 5.712793 0.969214 5.943393 19 H 1.922443 3.178147 4.111265 5.946472 0.969034 20 H 5.037701 4.406468 1.879287 7.583507 4.701486 11 12 13 14 15 11 O 0.000000 12 O 2.255788 0.000000 13 H 7.487875 5.951999 0.000000 14 H 6.497488 5.101378 2.491266 0.000000 15 H 4.612275 3.942309 4.290686 4.952329 0.000000 16 H 2.601966 3.108841 5.891471 5.521250 2.422537 17 H 2.551053 3.136512 5.882568 4.797734 3.634277 18 H 6.820445 5.730411 3.523460 5.284950 2.293322 19 H 5.045697 4.136763 4.569048 2.295732 5.282226 20 H 0.975389 2.279854 8.010079 6.977580 5.274345 16 17 18 19 20 16 H 0.000000 17 H 1.754733 0.000000 18 H 4.703447 5.725201 0.000000 19 H 4.784321 3.486250 6.467923 0.000000 20 H 3.480840 3.444018 7.396769 5.494084 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599462 0.638187 0.318703 2 6 0 1.605116 1.608954 0.215545 3 6 0 1.002504 -1.036102 -0.369060 4 6 0 -1.402562 -0.436962 -0.893655 5 6 0 2.298249 -0.692674 0.025846 6 6 0 0.310605 1.260855 -0.174540 7 6 0 -0.003707 -0.072561 -0.472269 8 6 0 -2.390508 -0.510488 0.262151 9 8 0 3.310737 -1.614747 0.137031 10 8 0 -0.703239 2.183391 -0.296485 11 8 0 -3.642942 -0.778429 -0.203949 12 8 0 -2.149535 -0.372608 1.437278 13 1 0 3.607482 0.899855 0.622485 14 1 0 1.840377 2.646738 0.443192 15 1 0 0.765976 -2.073931 -0.599164 16 1 0 -1.420724 -1.408542 -1.401836 17 1 0 -1.801660 0.291862 -1.608239 18 1 0 2.956886 -2.493659 -0.067122 19 1 0 -0.366365 3.055153 -0.040412 20 1 0 -4.217090 -0.813602 0.583770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6972934 0.5893330 0.4862915 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.4187216139 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559954577 A.U. after 12 cycles Convg = 0.5669D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002219779 RMS 0.000297373 Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.85D+00 RLast= 1.37D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00154 0.01363 0.01482 0.01872 0.01944 Eigenvalues --- 0.01968 0.01988 0.01997 0.02006 0.02204 Eigenvalues --- 0.02299 0.03473 0.03605 0.04020 0.04370 Eigenvalues --- 0.05377 0.06617 0.10394 0.13901 0.15827 Eigenvalues --- 0.15997 0.16002 0.16020 0.16117 0.16187 Eigenvalues --- 0.22041 0.22426 0.23463 0.24152 0.24879 Eigenvalues --- 0.24901 0.25078 0.25169 0.28103 0.33546 Eigenvalues --- 0.34335 0.34467 0.37039 0.40182 0.40364 Eigenvalues --- 0.42763 0.43445 0.43676 0.43825 0.44493 Eigenvalues --- 0.45260 0.45473 0.55326 0.76702 0.76763 Eigenvalues --- 0.80519 0.82301 0.98109 1.034661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.09178 -1.43790 0.10872 0.08057 0.19269 DIIS coeff's: -0.03902 0.01740 -0.01424 Cosine: 0.947 > 0.500 Length: 1.424 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02935701 RMS(Int)= 0.00027928 Iteration 2 RMS(Cart)= 0.00047533 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63327 -0.00013 0.00005 -0.00007 -0.00002 2.63325 R2 2.63729 -0.00002 0.00035 -0.00048 -0.00013 2.63716 R3 2.05003 0.00019 0.00009 -0.00006 0.00002 2.05006 R4 2.63825 -0.00001 -0.00015 0.00007 -0.00009 2.63816 R5 2.05639 0.00023 -0.00014 0.00010 -0.00004 2.05635 R6 2.64079 0.00008 0.00051 0.00029 0.00080 2.64159 R7 2.63989 -0.00023 -0.00062 -0.00025 -0.00087 2.63902 R8 2.05797 0.00022 -0.00010 0.00006 -0.00004 2.05793 R9 2.84537 0.00011 0.00066 -0.00033 0.00033 2.84570 R10 2.87669 -0.00005 -0.00282 0.00100 -0.00182 2.87487 R11 2.07229 0.00004 0.00032 -0.00010 0.00022 2.07250 R12 2.07103 0.00006 0.00081 -0.00016 0.00065 2.07169 R13 2.59637 -0.00102 -0.00366 -0.00008 -0.00374 2.59263 R14 2.64928 0.00005 0.00038 0.00004 0.00042 2.64970 R15 2.60057 -0.00122 -0.00431 -0.00026 -0.00458 2.59600 R16 2.57560 -0.00222 -0.00256 -0.00087 -0.00343 2.57217 R17 2.28180 0.00024 0.00086 -0.00031 0.00054 2.28234 R18 1.83155 0.00010 -0.00158 0.00024 -0.00134 1.83021 R19 1.83121 0.00010 -0.00164 0.00030 -0.00134 1.82987 R20 1.84322 0.00014 -0.00243 0.00076 -0.00168 1.84154 A1 2.08840 0.00005 0.00080 -0.00030 0.00050 2.08890 A2 2.11267 -0.00004 -0.00118 0.00050 -0.00068 2.11199 A3 2.08212 -0.00001 0.00038 -0.00021 0.00018 2.08229 A4 2.10439 0.00008 0.00043 0.00005 0.00048 2.10487 A5 2.08820 -0.00004 0.00025 -0.00042 -0.00017 2.08803 A6 2.09059 -0.00004 -0.00068 0.00037 -0.00031 2.09028 A7 2.11675 0.00006 0.00031 -0.00003 0.00028 2.11703 A8 2.08897 -0.00002 -0.00096 0.00057 -0.00039 2.08858 A9 2.07746 -0.00004 0.00064 -0.00054 0.00011 2.07756 A10 1.98465 0.00003 0.00119 -0.00034 0.00086 1.98550 A11 1.93853 -0.00001 -0.00095 -0.00004 -0.00098 1.93755 A12 1.93890 -0.00002 0.00074 0.00010 0.00083 1.93974 A13 1.87372 -0.00002 0.00043 -0.00060 -0.00017 1.87355 A14 1.86590 0.00004 0.00049 0.00037 0.00085 1.86675 A15 1.85564 -0.00003 -0.00209 0.00056 -0.00152 1.85412 A16 2.08723 -0.00013 -0.00130 0.00035 -0.00095 2.08628 A17 2.05325 0.00003 0.00123 -0.00055 0.00068 2.05393 A18 2.14270 0.00009 0.00007 0.00019 0.00027 2.14296 A19 2.09945 -0.00015 -0.00128 0.00022 -0.00106 2.09839 A20 2.14209 0.00016 0.00122 0.00041 0.00163 2.14372 A21 2.04161 -0.00000 0.00006 -0.00063 -0.00057 2.04104 A22 2.12107 0.00005 -0.00005 0.00080 0.00075 2.12182 A23 2.07014 0.00009 0.00104 -0.00030 0.00074 2.07088 A24 2.09198 -0.00013 -0.00099 -0.00050 -0.00150 2.09048 A25 1.92433 0.00020 0.00177 -0.00003 0.00174 1.92607 A26 2.21916 -0.00006 -0.00015 0.00003 -0.00011 2.21905 A27 2.13963 -0.00015 -0.00165 -0.00001 -0.00165 2.13798 A28 1.89916 -0.00013 0.00123 -0.00097 0.00026 1.89942 A29 1.90027 -0.00009 0.00141 -0.00033 0.00108 1.90136 A30 1.84607 -0.00006 -0.00256 0.00240 -0.00016 1.84592 D1 0.00296 0.00000 0.00017 0.00035 0.00053 0.00349 D2 -3.14077 0.00000 0.00100 -0.00027 0.00072 -3.14004 D3 -3.14003 0.00000 -0.00017 0.00056 0.00039 -3.13964 D4 -0.00057 0.00000 0.00066 -0.00007 0.00059 0.00001 D5 0.00120 -0.00001 -0.00106 -0.00044 -0.00150 -0.00030 D6 3.13802 -0.00000 -0.00089 -0.00013 -0.00102 3.13701 D7 -3.13902 -0.00001 -0.00072 -0.00064 -0.00136 -3.14038 D8 -0.00219 -0.00000 -0.00055 -0.00033 -0.00088 -0.00308 D9 -0.00382 0.00000 0.00154 0.00014 0.00167 -0.00215 D10 -3.13656 0.00001 0.00329 -0.00040 0.00289 -3.13367 D11 3.13991 0.00001 0.00071 0.00077 0.00148 3.14139 D12 0.00717 0.00001 0.00246 0.00023 0.00269 0.00987 D13 -0.00460 0.00000 0.00025 0.00003 0.00029 -0.00431 D14 -3.14116 -0.00000 0.00007 -0.00029 -0.00022 -3.14138 D15 3.14028 0.00001 0.00113 0.00051 0.00164 -3.14126 D16 0.00371 0.00001 0.00095 0.00019 0.00113 0.00485 D17 -3.13869 -0.00001 -0.00097 0.00032 -0.00065 -3.13935 D18 0.00373 0.00001 0.00142 0.00045 0.00187 0.00560 D19 -0.00036 -0.00002 -0.00185 -0.00015 -0.00200 -0.00236 D20 -3.14112 -0.00000 0.00054 -0.00002 0.00053 -3.14060 D21 1.78745 0.00005 0.03743 0.00879 0.04622 1.83367 D22 -1.35499 0.00004 0.03500 0.00866 0.04367 -1.31132 D23 -0.32829 0.00006 0.03671 0.00985 0.04655 -0.28173 D24 2.81246 0.00004 0.03429 0.00971 0.04400 2.85646 D25 -2.38991 0.00010 0.03945 0.00910 0.04855 -2.34136 D26 0.75084 0.00009 0.03703 0.00897 0.04600 0.79684 D27 3.08887 -0.00009 -0.01109 -0.00740 -0.01849 3.07038 D28 -0.06482 -0.00005 -0.01199 -0.00841 -0.02039 -0.08521 D29 -1.04277 -0.00010 -0.01118 -0.00811 -0.01930 -1.06207 D30 2.08673 -0.00005 -0.01208 -0.00911 -0.02120 2.06553 D31 0.94252 -0.00012 -0.01315 -0.00757 -0.02072 0.92180 D32 -2.21117 -0.00008 -0.01405 -0.00857 -0.02262 -2.23379 D33 3.11124 0.00000 -0.00224 -0.00035 -0.00259 3.10865 D34 -0.03529 0.00001 -0.00207 -0.00003 -0.00210 -0.03739 D35 0.00048 -0.00001 -0.00230 -0.00054 -0.00284 -0.00236 D36 -3.14030 0.00000 0.00005 -0.00041 -0.00036 -3.14066 D37 3.13371 -0.00001 -0.00396 -0.00002 -0.00397 3.12974 D38 -0.00706 0.00000 -0.00161 0.00011 -0.00150 -0.00856 D39 -0.03611 -0.00015 -0.00872 -0.00526 -0.01398 -0.05009 D40 3.11406 -0.00014 -0.00701 -0.00579 -0.01280 3.10127 D41 3.13852 -0.00001 -0.00168 -0.00133 -0.00300 3.13552 D42 0.00837 -0.00005 -0.00084 -0.00038 -0.00122 0.00715 Item Value Threshold Converged? Maximum Force 0.002220 0.002500 YES RMS Force 0.000297 0.001667 YES Maximum Displacement 0.103364 0.010000 NO RMS Displacement 0.029349 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393458 0.000000 3 C 2.413464 2.774706 0.000000 4 C 4.317145 3.802016 2.533767 0.000000 5 C 1.395526 2.411490 1.397868 3.822587 0.000000 6 C 2.423062 1.396055 2.407104 2.516126 2.795247 7 C 2.811338 2.426116 1.396511 1.505881 2.435663 8 C 5.120469 4.506275 3.512524 1.521315 4.715046 9 O 2.368259 3.646588 2.431693 4.965459 1.371959 10 O 3.696374 2.432158 3.641680 2.773687 4.168119 11 O 6.419787 5.761150 4.675079 2.368051 5.961557 12 O 4.983936 4.394667 3.723622 2.447838 4.702976 13 H 1.084843 2.162436 3.393623 5.401966 2.146266 14 H 2.150680 1.088174 3.862879 4.669443 3.396487 15 H 3.399579 3.863714 1.089008 2.733576 2.155666 16 H 4.827383 4.571722 2.653694 1.096722 4.043318 17 H 4.817101 4.092091 3.329487 1.096289 4.514131 18 H 3.173965 4.327032 2.455378 4.889953 1.917800 19 H 3.843029 2.458864 4.324927 3.737058 4.598916 20 H 6.970719 6.290637 5.334741 3.198982 6.559842 6 7 8 9 10 6 C 0.000000 7 C 1.402161 0.000000 8 C 3.236588 2.535389 0.000000 9 O 4.166510 3.704345 5.833115 0.000000 10 O 1.373742 2.366172 3.181433 5.539748 0.000000 11 O 4.424500 3.715471 1.361136 7.036834 4.125707 12 O 3.333893 2.889026 1.207765 5.786666 3.350234 13 H 3.410947 3.896129 6.171667 2.577959 4.589126 14 H 2.154394 3.410275 5.256475 4.516994 2.689166 15 H 3.392670 2.147660 3.662730 2.687733 4.511248 16 H 3.414259 2.157522 2.124171 4.971811 3.831084 17 H 2.744881 2.158757 2.118749 5.714055 2.577577 18 H 4.593560 3.844088 5.745761 0.968505 5.939664 19 H 1.920505 3.176024 4.058421 5.944655 0.968326 20 H 5.006545 4.404078 1.876973 7.616654 4.639922 11 12 13 14 15 11 O 0.000000 12 O 2.253403 0.000000 13 H 7.485026 5.953169 0.000000 14 H 6.467729 5.064806 2.490455 0.000000 15 H 4.648921 3.991545 4.290721 4.951887 0.000000 16 H 2.610296 3.102189 5.890892 5.525607 2.410241 17 H 2.543139 3.142560 5.882679 4.812299 3.615269 18 H 6.855249 5.779439 3.522573 5.283081 2.292504 19 H 4.988124 4.063200 4.569382 2.297659 5.280117 20 H 0.974502 2.276201 8.006013 6.937374 5.319972 16 17 18 19 20 16 H 0.000000 17 H 1.754099 0.000000 18 H 4.693087 5.706665 0.000000 19 H 4.789635 3.513766 6.465353 0.000000 20 H 3.484803 3.438451 7.443015 5.418107 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593100 0.665233 0.311688 2 6 0 1.582275 1.617678 0.198524 3 6 0 1.024386 -1.043397 -0.355043 4 6 0 -1.391487 -0.490470 -0.882114 5 6 0 2.315247 -0.673798 0.033687 6 6 0 0.293443 1.243831 -0.186340 7 6 0 0.001933 -0.098741 -0.466656 8 6 0 -2.391187 -0.506884 0.264503 9 8 0 3.342055 -1.575862 0.152916 10 8 0 -0.734417 2.145223 -0.321118 11 8 0 -3.640745 -0.780560 -0.200682 12 8 0 -2.160250 -0.325326 1.435998 13 1 0 3.596445 0.948111 0.611959 14 1 0 1.800193 2.661789 0.414089 15 1 0 0.805114 -2.087762 -0.572202 16 1 0 -1.400189 -1.487993 -1.337824 17 1 0 -1.785760 0.196267 -1.640264 18 1 0 3.002979 -2.462575 -0.038839 19 1 0 -0.417441 3.023844 -0.065760 20 1 0 -4.220738 -0.780190 0.582429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7248861 0.5866365 0.4863005 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9648646380 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.559978709 A.U. after 12 cycles Convg = 0.4555D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000955741 RMS 0.000210500 Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 1.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00165 0.01385 0.01482 0.01872 0.01943 Eigenvalues --- 0.01968 0.01989 0.01997 0.02007 0.02208 Eigenvalues --- 0.02301 0.03409 0.03593 0.04017 0.04406 Eigenvalues --- 0.05391 0.06605 0.10404 0.13946 0.15947 Eigenvalues --- 0.15997 0.16004 0.16033 0.16130 0.16269 Eigenvalues --- 0.21797 0.22053 0.22664 0.23740 0.24829 Eigenvalues --- 0.24956 0.25031 0.25180 0.28490 0.33422 Eigenvalues --- 0.34328 0.34484 0.37765 0.40180 0.40353 Eigenvalues --- 0.42256 0.43563 0.43673 0.43821 0.44437 Eigenvalues --- 0.45352 0.45838 0.47903 0.76703 0.76766 Eigenvalues --- 0.80530 0.82562 0.97498 1.085391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.23752 -0.28605 -0.31080 0.23119 0.20984 DIIS coeff's: -0.04527 -0.04098 0.00719 -0.00263 Cosine: 0.965 > 0.500 Length: 1.580 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00362540 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63325 -0.00001 -0.00025 0.00018 -0.00007 2.63319 R2 2.63716 0.00004 0.00012 -0.00004 0.00008 2.63724 R3 2.05006 0.00020 0.00055 -0.00018 0.00037 2.05043 R4 2.63816 -0.00001 0.00017 -0.00023 -0.00006 2.63810 R5 2.05635 0.00026 0.00074 -0.00021 0.00053 2.05688 R6 2.64159 -0.00001 0.00015 -0.00013 0.00002 2.64161 R7 2.63902 -0.00002 -0.00028 0.00010 -0.00018 2.63884 R8 2.05793 0.00025 0.00071 -0.00021 0.00050 2.05843 R9 2.84570 0.00004 0.00028 -0.00013 0.00016 2.84586 R10 2.87487 0.00039 0.00020 0.00061 0.00080 2.87567 R11 2.07250 0.00001 -0.00002 0.00012 0.00010 2.07260 R12 2.07169 -0.00004 -0.00003 -0.00005 -0.00008 2.07161 R13 2.59263 0.00048 -0.00030 0.00018 -0.00012 2.59251 R14 2.64970 0.00014 0.00017 0.00027 0.00044 2.65014 R15 2.59600 0.00039 -0.00040 0.00005 -0.00034 2.59565 R16 2.57217 -0.00093 -0.00168 -0.00038 -0.00206 2.57011 R17 2.28234 0.00020 0.00018 0.00014 0.00032 2.28266 R18 1.83021 0.00078 0.00071 0.00008 0.00078 1.83099 R19 1.82987 0.00079 0.00071 0.00008 0.00079 1.83066 R20 1.84154 0.00096 0.00084 0.00016 0.00100 1.84254 A1 2.08890 0.00004 0.00023 -0.00003 0.00020 2.08910 A2 2.11199 0.00001 0.00000 -0.00001 -0.00001 2.11199 A3 2.08229 -0.00005 -0.00023 0.00004 -0.00020 2.08210 A4 2.10487 0.00004 0.00038 -0.00017 0.00022 2.10509 A5 2.08803 -0.00002 -0.00022 0.00011 -0.00011 2.08792 A6 2.09028 -0.00002 -0.00016 0.00005 -0.00011 2.09017 A7 2.11703 0.00004 0.00028 -0.00008 0.00020 2.11723 A8 2.08858 0.00000 0.00010 -0.00010 -0.00000 2.08858 A9 2.07756 -0.00004 -0.00038 0.00018 -0.00020 2.07736 A10 1.98550 0.00001 0.00012 -0.00006 0.00005 1.98556 A11 1.93755 0.00002 0.00007 -0.00038 -0.00031 1.93724 A12 1.93974 -0.00003 -0.00001 0.00017 0.00016 1.93990 A13 1.87355 -0.00008 -0.00022 -0.00065 -0.00087 1.87268 A14 1.86675 0.00007 -0.00006 0.00111 0.00106 1.86781 A15 1.85412 0.00001 0.00009 -0.00018 -0.00009 1.85403 A16 2.08628 -0.00006 -0.00055 0.00020 -0.00035 2.08593 A17 2.05393 0.00003 0.00026 -0.00005 0.00022 2.05415 A18 2.14296 0.00002 0.00029 -0.00015 0.00014 2.14310 A19 2.09839 -0.00008 -0.00068 0.00025 -0.00044 2.09795 A20 2.14372 0.00000 0.00034 -0.00025 0.00008 2.14380 A21 2.04104 0.00008 0.00035 0.00000 0.00035 2.04139 A22 2.12182 -0.00000 0.00009 -0.00009 0.00000 2.12182 A23 2.07088 0.00002 0.00034 -0.00017 0.00017 2.07105 A24 2.09048 -0.00002 -0.00043 0.00025 -0.00018 2.09031 A25 1.92607 -0.00009 0.00040 -0.00032 0.00009 1.92616 A26 2.21905 -0.00021 -0.00084 -0.00001 -0.00084 2.21821 A27 2.13798 0.00030 0.00041 0.00031 0.00073 2.13871 A28 1.89942 0.00003 0.00021 -0.00011 0.00010 1.89952 A29 1.90136 0.00002 0.00018 -0.00003 0.00015 1.90150 A30 1.84592 0.00000 -0.00010 0.00022 0.00012 1.84604 D1 0.00349 0.00000 0.00007 0.00018 0.00024 0.00373 D2 -3.14004 0.00001 0.00023 0.00037 0.00060 -3.13944 D3 -3.13964 -0.00000 -0.00014 0.00021 0.00007 -3.13957 D4 0.00001 0.00001 0.00003 0.00040 0.00043 0.00045 D5 -0.00030 0.00000 0.00013 -0.00028 -0.00016 -0.00045 D6 3.13701 0.00000 0.00014 -0.00011 0.00003 3.13703 D7 -3.14038 0.00000 0.00033 -0.00032 0.00001 -3.14037 D8 -0.00308 0.00001 0.00034 -0.00014 0.00020 -0.00288 D9 -0.00215 -0.00000 -0.00014 0.00022 0.00008 -0.00206 D10 -3.13367 0.00002 0.00021 0.00111 0.00132 -3.13235 D11 3.14139 -0.00001 -0.00031 0.00003 -0.00028 3.14111 D12 0.00987 0.00001 0.00004 0.00091 0.00096 0.01082 D13 -0.00431 -0.00001 -0.00024 -0.00001 -0.00026 -0.00456 D14 -3.14138 -0.00001 -0.00026 -0.00019 -0.00045 3.14135 D15 -3.14126 0.00000 0.00027 0.00015 0.00042 -3.14084 D16 0.00485 0.00000 0.00026 -0.00003 0.00023 0.00508 D17 -3.13935 -0.00000 0.00018 -0.00057 -0.00038 -3.13973 D18 0.00560 0.00000 0.00017 0.00040 0.00057 0.00618 D19 -0.00236 -0.00001 -0.00033 -0.00073 -0.00106 -0.00342 D20 -3.14060 -0.00000 -0.00035 0.00024 -0.00010 -3.14070 D21 1.83367 -0.00008 -0.00314 0.00285 -0.00029 1.83338 D22 -1.31132 -0.00009 -0.00312 0.00187 -0.00125 -1.31257 D23 -0.28173 0.00000 -0.00299 0.00402 0.00104 -0.28070 D24 2.85646 -0.00001 -0.00297 0.00304 0.00007 2.85654 D25 -2.34136 -0.00001 -0.00313 0.00438 0.00124 -2.34011 D26 0.79684 -0.00002 -0.00312 0.00340 0.00028 0.79712 D27 3.07038 -0.00010 -0.00151 -0.00806 -0.00957 3.06081 D28 -0.08521 -0.00008 -0.00140 -0.00913 -0.01053 -0.09574 D29 -1.06207 -0.00012 -0.00150 -0.00906 -0.01057 -1.07263 D30 2.06553 -0.00010 -0.00139 -0.01013 -0.01152 2.05401 D31 0.92180 -0.00011 -0.00153 -0.00904 -0.01057 0.91122 D32 -2.23379 -0.00009 -0.00142 -0.01011 -0.01153 -2.24532 D33 3.10865 0.00002 0.00065 -0.00025 0.00039 3.10904 D34 -0.03739 0.00002 0.00066 -0.00008 0.00058 -0.03680 D35 -0.00236 -0.00000 0.00003 -0.00051 -0.00048 -0.00284 D36 -3.14066 0.00001 0.00001 0.00044 0.00046 -3.14020 D37 3.12974 -0.00002 -0.00030 -0.00134 -0.00165 3.12809 D38 -0.00856 -0.00001 -0.00033 -0.00039 -0.00071 -0.00927 D39 -0.05009 -0.00015 -0.00138 -0.00527 -0.00666 -0.05675 D40 3.10127 -0.00013 -0.00104 -0.00442 -0.00546 3.09581 D41 3.13552 -0.00002 -0.00019 -0.00129 -0.00148 3.13404 D42 0.00715 -0.00003 -0.00029 -0.00027 -0.00056 0.00659 Item Value Threshold Converged? Maximum Force 0.000956 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.019999 0.010000 NO RMS Displacement 0.003625 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393422 0.000000 3 C 2.413262 2.774552 0.000000 4 C 4.317027 3.801960 2.533759 0.000000 5 C 1.395566 2.411634 1.397881 3.822694 0.000000 6 C 2.423153 1.396023 2.407342 2.516270 2.795720 7 C 2.811136 2.425984 1.396414 1.505964 2.435726 8 C 5.121018 4.507164 3.512756 1.521740 4.715536 9 O 2.368396 3.646720 2.431741 4.965498 1.371897 10 O 3.696273 2.432023 3.641828 2.774095 4.168404 11 O 6.418559 5.757782 4.676992 2.367616 5.962843 12 O 4.984672 4.398691 3.720347 2.447874 4.700804 13 H 1.085041 2.162566 3.393599 5.402045 2.146344 14 H 2.150811 1.088453 3.863004 4.669708 3.396815 15 H 3.399697 3.863823 1.089272 2.733433 2.155895 16 H 4.826933 4.571455 2.653287 1.096775 4.042956 17 H 4.816934 4.092145 3.329201 1.096249 4.514033 18 H 3.174475 4.327512 2.455651 4.890066 1.918118 19 H 3.843275 2.459137 4.325399 3.737712 4.599535 20 H 6.970289 6.288774 5.336445 3.199218 6.561204 6 7 8 9 10 6 C 0.000000 7 C 1.402394 0.000000 8 C 3.237628 2.535860 0.000000 9 O 4.166921 3.704355 5.833321 0.000000 10 O 1.373560 2.366468 3.183681 5.539969 0.000000 11 O 4.420625 3.714589 1.360046 7.039481 4.119567 12 O 3.338799 2.889192 1.207934 5.782572 3.360353 13 H 3.411179 3.896125 6.172420 2.578094 4.589141 14 H 2.154528 3.410469 5.257915 4.517275 2.689127 15 H 3.393068 2.147666 3.662327 2.687969 4.511549 16 H 3.414348 2.157414 2.123929 4.971345 3.831437 17 H 2.745150 2.158913 2.119884 5.713819 2.578049 18 H 4.594271 3.844294 5.745923 0.968920 5.940204 19 H 1.920749 3.176628 4.059129 5.945199 0.968745 20 H 5.004410 4.403899 1.876491 7.618911 4.636737 11 12 13 14 15 11 O 0.000000 12 O 2.253026 0.000000 13 H 7.483968 5.954128 0.000000 14 H 6.463421 5.071126 2.490553 0.000000 15 H 4.652921 3.985261 4.291003 4.952275 0.000000 16 H 2.614123 3.098416 5.890615 5.525687 2.409540 17 H 2.539566 3.146318 5.882703 4.812677 3.614818 18 H 6.859382 5.773935 3.523137 5.283768 2.292691 19 H 4.980253 4.071268 4.569663 2.297823 5.280758 20 H 0.975031 2.276175 8.005746 6.934964 5.322872 16 17 18 19 20 16 H 0.000000 17 H 1.754052 0.000000 18 H 4.692545 5.706397 0.000000 19 H 4.790542 3.515591 6.466235 0.000000 20 H 3.487394 3.437207 7.446343 5.412436 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592668 0.665874 0.312543 2 6 0 1.581482 1.618071 0.200969 3 6 0 1.024783 -1.042219 -0.356778 4 6 0 -1.391397 -0.489632 -0.882761 5 6 0 2.315615 -0.672912 0.032367 6 6 0 0.292669 1.244597 -0.184203 7 6 0 0.001853 -0.097984 -0.466356 8 6 0 -2.391390 -0.509564 0.264109 9 8 0 3.342723 -1.574736 0.150115 10 8 0 -0.734934 2.146021 -0.318857 11 8 0 -3.641785 -0.770756 -0.202811 12 8 0 -2.158042 -0.340558 1.437178 13 1 0 3.596120 0.948740 0.613182 14 1 0 1.799284 2.662234 0.417802 15 1 0 0.805627 -2.086584 -0.575373 16 1 0 -1.399324 -1.486664 -1.339685 17 1 0 -1.785688 0.197688 -1.640315 18 1 0 3.004017 -2.461631 -0.043535 19 1 0 -0.419599 3.023882 -0.057340 20 1 0 -4.221824 -0.774826 0.580914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7248985 0.5865629 0.4863164 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9325244849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -610.559990174 A.U. after 9 cycles Convg = 0.8294D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510963 RMS 0.000119880 Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.37D+00 RLast= 2.82D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00116 0.00554 0.01501 0.01907 0.01951 Eigenvalues --- 0.01973 0.01992 0.01997 0.02007 0.02268 Eigenvalues --- 0.02315 0.03180 0.03574 0.04011 0.04451 Eigenvalues --- 0.05370 0.06648 0.10416 0.13985 0.15949 Eigenvalues --- 0.15997 0.16002 0.16029 0.16184 0.16312 Eigenvalues --- 0.22041 0.22335 0.23190 0.23843 0.24750 Eigenvalues --- 0.24990 0.25017 0.25622 0.28332 0.33528 Eigenvalues --- 0.34335 0.34440 0.37065 0.40193 0.40474 Eigenvalues --- 0.43275 0.43585 0.43678 0.43824 0.44469 Eigenvalues --- 0.45589 0.46156 0.54073 0.74072 0.76720 Eigenvalues --- 0.77060 0.80786 0.83559 0.980441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 3.36475 -1.66726 -1.21732 0.88798 -0.12004 DIIS coeff's: -0.14492 -0.12079 0.02016 -0.00823 0.00566 Cosine: 0.987 > 0.500 Length: 1.093 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02618885 RMS(Int)= 0.00027098 Iteration 2 RMS(Cart)= 0.00042979 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63319 0.00001 0.00003 0.00014 0.00018 2.63336 R2 2.63724 0.00000 -0.00031 0.00015 -0.00016 2.63708 R3 2.05043 0.00007 0.00087 -0.00014 0.00073 2.05116 R4 2.63810 0.00002 -0.00037 -0.00000 -0.00037 2.63773 R5 2.05688 0.00008 0.00126 -0.00028 0.00098 2.05786 R6 2.64161 -0.00001 0.00032 -0.00004 0.00027 2.64189 R7 2.63884 0.00001 -0.00062 0.00012 -0.00050 2.63834 R8 2.05843 0.00008 0.00118 -0.00026 0.00092 2.05935 R9 2.84586 -0.00001 0.00002 -0.00007 -0.00005 2.84581 R10 2.87567 0.00023 0.00257 -0.00017 0.00240 2.87808 R11 2.07260 0.00002 0.00012 0.00026 0.00038 2.07299 R12 2.07161 -0.00006 -0.00012 -0.00029 -0.00041 2.07120 R13 2.59251 0.00048 0.00063 0.00046 0.00109 2.59360 R14 2.65014 -0.00004 0.00107 -0.00058 0.00049 2.65063 R15 2.59565 0.00051 -0.00017 0.00059 0.00042 2.59607 R16 2.57011 -0.00027 -0.00266 -0.00042 -0.00308 2.56703 R17 2.28266 0.00007 0.00015 0.00021 0.00036 2.28302 R18 1.83099 0.00038 0.00209 -0.00007 0.00202 1.83302 R19 1.83066 0.00038 0.00217 -0.00010 0.00206 1.83273 R20 1.84254 0.00050 0.00285 -0.00018 0.00267 1.84521 A1 2.08910 -0.00001 0.00024 -0.00009 0.00015 2.08925 A2 2.11199 0.00002 0.00035 -0.00017 0.00018 2.11217 A3 2.08210 -0.00001 -0.00059 0.00026 -0.00033 2.08176 A4 2.10509 0.00000 0.00026 -0.00012 0.00014 2.10523 A5 2.08792 -0.00001 -0.00038 0.00023 -0.00015 2.08777 A6 2.09017 0.00000 0.00012 -0.00011 0.00001 2.09018 A7 2.11723 0.00001 0.00019 -0.00003 0.00016 2.11739 A8 2.08858 0.00001 0.00040 -0.00025 0.00015 2.08873 A9 2.07736 -0.00002 -0.00059 0.00028 -0.00031 2.07705 A10 1.98556 -0.00003 -0.00000 -0.00049 -0.00050 1.98506 A11 1.93724 0.00000 -0.00095 -0.00062 -0.00157 1.93566 A12 1.93990 0.00001 0.00090 0.00088 0.00178 1.94167 A13 1.87268 -0.00002 -0.00272 0.00001 -0.00271 1.86997 A14 1.86781 0.00002 0.00259 -0.00010 0.00249 1.87030 A15 1.85403 0.00002 0.00021 0.00036 0.00057 1.85460 A16 2.08593 0.00000 -0.00031 0.00001 -0.00030 2.08563 A17 2.05415 -0.00001 0.00007 0.00014 0.00020 2.05435 A18 2.14310 0.00001 0.00025 -0.00015 0.00010 2.14319 A19 2.09795 0.00001 -0.00053 0.00023 -0.00030 2.09765 A20 2.14380 0.00003 0.00083 0.00033 0.00116 2.14495 A21 2.04139 -0.00003 -0.00032 -0.00055 -0.00086 2.04052 A22 2.12182 0.00004 0.00098 0.00036 0.00133 2.12315 A23 2.07105 -0.00001 0.00015 0.00000 0.00015 2.07120 A24 2.09031 -0.00003 -0.00113 -0.00035 -0.00148 2.08882 A25 1.92616 -0.00001 -0.00061 0.00072 0.00010 1.92626 A26 2.21821 -0.00014 -0.00107 -0.00091 -0.00199 2.21622 A27 2.13871 0.00015 0.00166 0.00018 0.00183 2.14054 A28 1.89952 -0.00000 -0.00046 0.00013 -0.00033 1.89919 A29 1.90150 -0.00001 0.00023 -0.00019 0.00005 1.90155 A30 1.84604 0.00005 0.00134 -0.00066 0.00068 1.84672 D1 0.00373 -0.00000 0.00089 -0.00052 0.00038 0.00411 D2 -3.13944 -0.00001 0.00147 -0.00127 0.00021 -3.13923 D3 -3.13957 0.00000 0.00056 0.00005 0.00060 -3.13897 D4 0.00045 -0.00000 0.00114 -0.00071 0.00043 0.00088 D5 -0.00045 0.00001 -0.00118 0.00083 -0.00035 -0.00080 D6 3.13703 0.00000 -0.00050 0.00023 -0.00027 3.13676 D7 -3.14037 0.00000 -0.00085 0.00027 -0.00057 -3.14094 D8 -0.00288 -0.00000 -0.00016 -0.00033 -0.00049 -0.00337 D9 -0.00206 -0.00001 0.00098 -0.00127 -0.00029 -0.00236 D10 -3.13235 -0.00002 0.00388 -0.00345 0.00043 -3.13192 D11 3.14111 -0.00000 0.00040 -0.00052 -0.00012 3.14099 D12 0.01082 -0.00002 0.00329 -0.00269 0.00060 0.01142 D13 -0.00456 0.00000 -0.00040 0.00065 0.00024 -0.00432 D14 3.14135 0.00000 -0.00112 0.00128 0.00016 3.14151 D15 -3.14084 -0.00000 0.00167 -0.00053 0.00114 -3.13970 D16 0.00508 0.00000 0.00095 0.00010 0.00106 0.00613 D17 -3.13973 -0.00000 -0.00072 -0.00010 -0.00083 -3.14056 D18 0.00618 -0.00001 0.00224 -0.00240 -0.00016 0.00602 D19 -0.00342 0.00000 -0.00278 0.00107 -0.00172 -0.00513 D20 -3.14070 -0.00001 0.00018 -0.00123 -0.00105 3.14144 D21 1.83338 -0.00004 0.02475 0.00222 0.02697 1.86035 D22 -1.31257 -0.00003 0.02176 0.00453 0.02630 -1.28628 D23 -0.28070 0.00000 0.02902 0.00301 0.03203 -0.24867 D24 2.85654 0.00001 0.02604 0.00533 0.03136 2.88790 D25 -2.34011 -0.00003 0.02880 0.00240 0.03119 -2.30892 D26 0.79712 -0.00002 0.02581 0.00471 0.03052 0.82764 D27 3.06081 -0.00008 -0.03244 -0.01449 -0.04693 3.01388 D28 -0.09574 -0.00007 -0.03565 -0.01562 -0.05127 -0.14701 D29 -1.07263 -0.00012 -0.03565 -0.01559 -0.05124 -1.12387 D30 2.05401 -0.00010 -0.03886 -0.01672 -0.05558 1.99843 D31 0.91122 -0.00009 -0.03546 -0.01522 -0.05068 0.86054 D32 -2.24532 -0.00007 -0.03867 -0.01635 -0.05502 -2.30034 D33 3.10904 0.00002 -0.00095 0.00087 -0.00008 3.10896 D34 -0.03680 0.00002 -0.00025 0.00025 0.00000 -0.03680 D35 -0.00284 0.00001 -0.00251 0.00269 0.00018 -0.00266 D36 -3.14020 0.00000 0.00039 0.00044 0.00083 -3.13937 D37 3.12809 0.00003 -0.00524 0.00475 -0.00049 3.12760 D38 -0.00927 0.00002 -0.00233 0.00249 0.00016 -0.00911 D39 -0.05675 -0.00010 -0.02253 -0.00606 -0.02859 -0.08534 D40 3.09581 -0.00012 -0.01971 -0.00818 -0.02789 3.06792 D41 3.13404 -0.00002 -0.00489 -0.00217 -0.00706 3.12697 D42 0.00659 -0.00003 -0.00182 -0.00109 -0.00291 0.00368 Item Value Threshold Converged? Maximum Force 0.000511 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.110639 0.010000 NO RMS Displacement 0.026199 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393517 0.000000 3 C 2.413104 2.774403 0.000000 4 C 4.316777 3.801088 2.534450 0.000000 5 C 1.395480 2.411747 1.398026 3.823297 0.000000 6 C 2.423164 1.395827 2.407445 2.515387 2.796028 7 C 2.810929 2.425830 1.396150 1.505938 2.435731 8 C 5.120900 4.496754 3.526157 1.523012 4.725702 9 O 2.368960 3.647450 2.432435 4.966886 1.372473 10 O 3.696968 2.432810 3.641620 2.771452 4.168886 11 O 6.412752 5.732343 4.697434 2.367469 5.977251 12 O 4.987036 4.396190 3.727499 2.448014 4.707635 13 H 1.085428 2.163083 3.393752 5.402184 2.146382 14 H 2.151234 1.088972 3.863374 4.669110 3.397309 15 H 3.400095 3.864162 1.089760 2.734594 2.156523 16 H 4.826116 4.572494 2.649190 1.096978 4.040226 17 H 4.817554 4.098911 3.322210 1.096033 4.509181 18 H 3.175701 4.328738 2.456343 4.891492 1.919195 19 H 3.845621 2.461666 4.326122 3.735139 4.601325 20 H 6.966973 6.264738 5.359487 3.200883 6.578952 6 7 8 9 10 6 C 0.000000 7 C 1.402653 0.000000 8 C 3.223487 2.536492 0.000000 9 O 4.167805 3.704879 5.849697 0.000000 10 O 1.373780 2.366249 3.154304 5.541034 0.000000 11 O 4.390303 3.711448 1.358416 7.066959 4.060252 12 O 3.334356 2.890645 1.208124 5.792540 3.348886 13 H 3.411572 3.896304 6.172589 2.578386 4.590405 14 H 2.154785 3.410898 5.242462 4.518284 2.690560 15 H 3.393517 2.147636 3.684662 2.688928 4.511369 16 H 3.416263 2.156419 2.123146 4.967870 3.834314 17 H 2.755383 2.159992 2.122707 5.706250 2.596728 18 H 4.595415 3.844786 5.767413 0.969991 5.941258 19 H 1.921777 3.176999 4.019801 5.947665 0.969838 20 H 4.976093 4.403208 1.876555 7.650755 4.578476 11 12 13 14 15 11 O 0.000000 12 O 2.252858 0.000000 13 H 7.478193 5.956858 0.000000 14 H 6.426499 5.066506 2.491134 0.000000 15 H 4.693184 3.994987 4.291667 4.953133 0.000000 16 H 2.635314 3.080583 5.890197 5.528223 2.402116 17 H 2.521474 3.161714 5.883700 4.823067 3.602864 18 H 6.898486 5.785692 3.524389 5.285437 2.293105 19 H 4.908463 4.043612 4.572710 2.301214 5.281402 20 H 0.976444 2.277446 8.002382 6.898063 5.365395 16 17 18 19 20 16 H 0.000000 17 H 1.754417 0.000000 18 H 4.687086 5.695841 0.000000 19 H 4.794864 3.539085 6.468543 0.000000 20 H 3.501324 3.428668 7.490264 5.335376 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586835 0.688044 0.308540 2 6 0 1.562647 1.626168 0.195179 3 6 0 1.041229 -1.043186 -0.352532 4 6 0 -1.383175 -0.523284 -0.877323 5 6 0 2.327761 -0.655257 0.033245 6 6 0 0.278506 1.234198 -0.186493 7 6 0 0.005635 -0.113443 -0.463698 8 6 0 -2.390203 -0.516465 0.265224 9 8 0 3.367596 -1.543093 0.152299 10 8 0 -0.762271 2.120348 -0.323578 11 8 0 -3.644036 -0.737589 -0.208379 12 8 0 -2.155153 -0.362390 1.440204 13 1 0 3.587130 0.985341 0.607166 14 1 0 1.766890 2.674389 0.408199 15 1 0 0.835263 -2.091697 -0.566490 16 1 0 -1.382685 -1.534795 -1.301830 17 1 0 -1.776136 0.137279 -1.658685 18 1 0 3.039940 -2.435993 -0.038105 19 1 0 -0.466417 2.999767 -0.041305 20 1 0 -4.228480 -0.733157 0.573829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7448578 0.5845319 0.4864209 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.1170762858 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.560009732 A.U. after 12 cycles Convg = 0.3922D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000759127 RMS 0.000160103 Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.52D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00092 0.00470 0.01500 0.01914 0.01950 Eigenvalues --- 0.01973 0.01993 0.01997 0.02007 0.02272 Eigenvalues --- 0.02319 0.03229 0.03573 0.04011 0.04476 Eigenvalues --- 0.05413 0.06622 0.10407 0.14036 0.15923 Eigenvalues --- 0.15998 0.16002 0.16029 0.16163 0.16314 Eigenvalues --- 0.22043 0.22239 0.22943 0.23781 0.24732 Eigenvalues --- 0.24989 0.25060 0.25580 0.28498 0.33492 Eigenvalues --- 0.34337 0.34421 0.37141 0.40197 0.40482 Eigenvalues --- 0.43015 0.43599 0.43676 0.43826 0.44447 Eigenvalues --- 0.45795 0.46351 0.50533 0.76451 0.76723 Eigenvalues --- 0.78026 0.81262 0.88924 0.983771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.20024 0.07876 -0.67541 0.88627 -0.62359 DIIS coeff's: 0.08001 0.05372 Cosine: 0.969 > 0.500 Length: 1.109 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00916234 RMS(Int)= 0.00004940 Iteration 2 RMS(Cart)= 0.00006496 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63336 -0.00001 0.00017 -0.00014 0.00003 2.63340 R2 2.63708 -0.00001 0.00001 -0.00011 -0.00010 2.63698 R3 2.05116 -0.00020 -0.00009 -0.00009 -0.00018 2.05099 R4 2.63773 0.00002 -0.00014 0.00008 -0.00006 2.63767 R5 2.05786 -0.00026 -0.00011 -0.00015 -0.00027 2.05759 R6 2.64189 -0.00006 0.00002 0.00001 0.00002 2.64191 R7 2.63834 0.00007 0.00003 -0.00008 -0.00005 2.63829 R8 2.05935 -0.00025 -0.00011 -0.00015 -0.00026 2.05909 R9 2.84581 0.00000 -0.00008 0.00012 0.00004 2.84585 R10 2.87808 -0.00022 0.00011 -0.00005 0.00006 2.87813 R11 2.07299 0.00001 0.00007 0.00008 0.00015 2.07314 R12 2.07120 -0.00005 -0.00004 -0.00016 -0.00020 2.07100 R13 2.59360 0.00001 0.00029 -0.00008 0.00021 2.59381 R14 2.65063 -0.00013 0.00008 -0.00023 -0.00015 2.65048 R15 2.59607 0.00037 0.00015 0.00029 0.00044 2.59650 R16 2.56703 0.00059 -0.00008 -0.00005 -0.00013 2.56691 R17 2.28302 -0.00009 0.00001 0.00005 0.00007 2.28309 R18 1.83302 -0.00064 0.00009 -0.00037 -0.00028 1.83273 R19 1.83273 -0.00065 0.00008 -0.00036 -0.00028 1.83245 R20 1.84521 -0.00076 0.00006 -0.00034 -0.00028 1.84493 A1 2.08925 -0.00006 0.00001 -0.00018 -0.00017 2.08908 A2 2.11217 0.00000 -0.00002 0.00000 -0.00002 2.11215 A3 2.08176 0.00006 0.00001 0.00017 0.00019 2.08195 A4 2.10523 -0.00007 -0.00010 -0.00011 -0.00022 2.10502 A5 2.08777 0.00004 0.00010 0.00002 0.00011 2.08789 A6 2.09018 0.00003 0.00001 0.00010 0.00010 2.09028 A7 2.11739 -0.00005 -0.00006 -0.00013 -0.00018 2.11721 A8 2.08873 0.00001 -0.00006 0.00007 0.00001 2.08874 A9 2.07705 0.00005 0.00012 0.00005 0.00017 2.07722 A10 1.98506 -0.00003 -0.00017 -0.00001 -0.00018 1.98488 A11 1.93566 -0.00003 -0.00035 -0.00050 -0.00086 1.93481 A12 1.94167 0.00001 0.00057 0.00007 0.00064 1.94231 A13 1.86997 0.00003 -0.00066 -0.00006 -0.00072 1.86925 A14 1.87030 0.00000 0.00054 0.00034 0.00087 1.87117 A15 1.85460 0.00001 0.00008 0.00019 0.00027 1.85487 A16 2.08563 0.00011 0.00005 0.00028 0.00033 2.08596 A17 2.05435 -0.00007 0.00011 -0.00033 -0.00022 2.05413 A18 2.14319 -0.00004 -0.00016 0.00004 -0.00011 2.14308 A19 2.09765 0.00014 0.00011 0.00028 0.00040 2.09805 A20 2.14495 -0.00011 0.00014 -0.00010 0.00004 2.14499 A21 2.04052 -0.00002 -0.00026 -0.00018 -0.00044 2.04008 A22 2.12315 -0.00003 0.00021 0.00015 0.00035 2.12351 A23 2.07120 -0.00007 -0.00002 -0.00015 -0.00017 2.07103 A24 2.08882 0.00010 -0.00019 0.00000 -0.00018 2.08864 A25 1.92626 0.00016 -0.00043 0.00117 0.00074 1.92700 A26 2.21622 0.00005 -0.00029 -0.00008 -0.00037 2.21585 A27 2.14054 -0.00021 0.00069 -0.00109 -0.00040 2.14014 A28 1.89919 -0.00004 0.00017 -0.00042 -0.00025 1.89894 A29 1.90155 -0.00002 0.00008 0.00004 0.00012 1.90167 A30 1.84672 0.00002 -0.00089 0.00138 0.00049 1.84721 D1 0.00411 0.00001 0.00005 0.00060 0.00066 0.00476 D2 -3.13923 0.00002 0.00064 0.00034 0.00097 -3.13826 D3 -3.13897 -0.00000 -0.00026 0.00032 0.00007 -3.13890 D4 0.00088 0.00000 0.00032 0.00006 0.00038 0.00126 D5 -0.00080 -0.00000 -0.00018 -0.00014 -0.00032 -0.00112 D6 3.13676 0.00000 -0.00039 0.00040 0.00001 3.13678 D7 -3.14094 0.00001 0.00012 0.00014 0.00026 -3.14068 D8 -0.00337 0.00001 -0.00008 0.00067 0.00059 -0.00278 D9 -0.00236 -0.00001 0.00016 -0.00040 -0.00024 -0.00260 D10 -3.13192 0.00000 0.00129 -0.00071 0.00058 -3.13134 D11 3.14099 -0.00001 -0.00042 -0.00013 -0.00056 3.14043 D12 0.01142 -0.00000 0.00071 -0.00045 0.00026 0.01168 D13 -0.00432 -0.00001 0.00010 -0.00054 -0.00044 -0.00476 D14 3.14151 -0.00001 0.00032 -0.00110 -0.00079 3.14073 D15 -3.13970 -0.00001 0.00007 0.00009 0.00016 -3.13954 D16 0.00613 -0.00001 0.00029 -0.00047 -0.00018 0.00595 D17 -3.14056 0.00001 -0.00054 0.00075 0.00021 -3.14035 D18 0.00602 0.00001 0.00011 0.00074 0.00084 0.00686 D19 -0.00513 0.00001 -0.00051 0.00012 -0.00039 -0.00552 D20 3.14144 0.00001 0.00013 0.00011 0.00025 -3.14150 D21 1.86035 -0.00005 0.00773 -0.00057 0.00717 1.86751 D22 -1.28628 -0.00005 0.00708 -0.00056 0.00652 -1.27975 D23 -0.24867 -0.00005 0.00897 -0.00012 0.00885 -0.23981 D24 2.88790 -0.00005 0.00832 -0.00011 0.00821 2.89611 D25 -2.30892 -0.00005 0.00874 -0.00008 0.00866 -2.30026 D26 0.82764 -0.00005 0.00808 -0.00007 0.00802 0.83566 D27 3.01388 -0.00005 -0.01013 -0.01031 -0.02045 2.99343 D28 -0.14701 -0.00007 -0.01150 -0.01065 -0.02215 -0.16916 D29 -1.12387 -0.00008 -0.01117 -0.01100 -0.02217 -1.14604 D30 1.99843 -0.00010 -0.01254 -0.01133 -0.02387 1.97456 D31 0.86054 -0.00005 -0.01114 -0.01065 -0.02179 0.83875 D32 -2.30034 -0.00007 -0.01251 -0.01098 -0.02349 -2.32383 D33 3.10896 0.00001 -0.00023 0.00024 0.00000 3.10897 D34 -0.03680 0.00002 -0.00045 0.00079 0.00035 -0.03645 D35 -0.00266 -0.00000 -0.00023 -0.00027 -0.00050 -0.00316 D36 -3.13937 0.00000 0.00040 -0.00028 0.00012 -3.13925 D37 3.12760 -0.00001 -0.00130 0.00003 -0.00127 3.12633 D38 -0.00911 -0.00001 -0.00067 0.00002 -0.00065 -0.00976 D39 -0.08534 -0.00000 -0.00644 -0.00332 -0.00976 -0.09510 D40 3.06792 0.00001 -0.00535 -0.00362 -0.00897 3.05895 D41 3.12697 -0.00002 -0.00166 -0.00119 -0.00286 3.12412 D42 0.00368 -0.00001 -0.00035 -0.00089 -0.00124 0.00244 Item Value Threshold Converged? Maximum Force 0.000759 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.038035 0.010000 NO RMS Displacement 0.009162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393535 0.000000 3 C 2.413302 2.774568 0.000000 4 C 4.316949 3.801101 2.534695 0.000000 5 C 1.395427 2.411601 1.398038 3.823392 0.000000 6 C 2.423002 1.395794 2.407232 2.515202 2.795544 7 C 2.811088 2.426011 1.396125 1.505957 2.435595 8 C 5.120722 4.494115 3.529475 1.523043 4.727905 9 O 2.368854 3.647353 2.432469 4.967164 1.372584 10 O 3.697091 2.433008 3.641452 2.770699 4.168616 11 O 6.410471 5.723055 4.704962 2.368045 5.982144 12 O 4.988973 4.399367 3.727717 2.447849 4.708215 13 H 1.085335 2.163010 3.393874 5.402264 2.146372 14 H 2.151202 1.088829 3.863395 4.668862 3.397102 15 H 3.400098 3.864191 1.089624 2.735116 2.156428 16 H 4.825798 4.572687 2.647746 1.097059 4.039125 17 H 4.818137 4.101120 3.320336 1.095927 4.507878 18 H 3.175382 4.328406 2.456061 4.891605 1.919017 19 H 3.846207 2.462382 4.325909 3.733798 4.601280 20 H 6.965086 6.256125 5.366774 3.201350 6.583974 6 7 8 9 10 6 C 0.000000 7 C 1.402574 0.000000 8 C 3.219830 2.536388 0.000000 9 O 4.167432 3.704839 5.853340 0.000000 10 O 1.374011 2.366057 3.147120 5.540878 0.000000 11 O 4.379348 3.710412 1.358349 7.076395 4.039036 12 O 3.337456 2.891690 1.208159 5.792364 3.353354 13 H 3.411354 3.896369 6.172320 2.578293 4.590506 14 H 2.154701 3.410902 5.238417 4.518138 2.690748 15 H 3.393274 2.147605 3.690544 2.688836 4.511140 16 H 3.416479 2.155884 2.122693 4.966583 3.834804 17 H 2.758393 2.160384 2.123312 5.704242 2.601584 18 H 4.594773 3.844455 5.772274 0.969841 5.940783 19 H 1.921953 3.176555 4.008816 5.947768 0.969690 20 H 4.966199 4.402495 1.876725 7.660248 4.559051 11 12 13 14 15 11 O 0.000000 12 O 2.252585 0.000000 13 H 7.475630 5.958821 0.000000 14 H 6.412715 5.070458 2.491122 0.000000 15 H 4.708350 3.994034 4.291593 4.953019 0.000000 16 H 2.645598 3.072813 5.889790 5.528471 2.400068 17 H 2.514369 3.167666 5.884179 4.825854 3.599652 18 H 6.912189 5.784620 3.524117 5.285046 2.292810 19 H 4.882201 4.042991 4.573458 2.302390 5.280985 20 H 0.976297 2.277434 8.000212 6.884959 5.379685 16 17 18 19 20 16 H 0.000000 17 H 1.754576 0.000000 18 H 4.685200 5.692762 0.000000 19 H 4.795154 3.545004 6.468165 0.000000 20 H 3.507680 3.424688 7.503875 5.309038 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585048 0.694407 0.308579 2 6 0 1.557172 1.628581 0.195754 3 6 0 1.046045 -1.042651 -0.353331 4 6 0 -1.380901 -0.531682 -0.876328 5 6 0 2.331057 -0.649628 0.032397 6 6 0 0.274534 1.231412 -0.185476 7 6 0 0.006623 -0.117059 -0.463082 8 6 0 -2.389350 -0.520195 0.264970 9 8 0 3.374493 -1.533464 0.150987 10 8 0 -0.769947 2.113520 -0.322778 11 8 0 -3.645714 -0.720433 -0.211020 12 8 0 -2.153251 -0.380203 1.441536 13 1 0 3.584194 0.995524 0.606887 14 1 0 1.757362 2.677491 0.408502 15 1 0 0.844360 -2.091761 -0.567743 16 1 0 -1.377378 -1.546326 -1.293489 17 1 0 -1.773917 0.122453 -1.662904 18 1 0 3.050231 -2.427315 -0.039997 19 1 0 -0.480328 2.992303 -0.032678 20 1 0 -4.230528 -0.716845 0.570731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7506484 0.5839303 0.4864761 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.1636431370 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.560016216 A.U. after 10 cycles Convg = 0.7924D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000639961 RMS 0.000130256 Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 5.98D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00070 0.00332 0.01501 0.01936 0.01961 Eigenvalues --- 0.01975 0.01996 0.01999 0.02010 0.02292 Eigenvalues --- 0.02356 0.03306 0.03574 0.04009 0.04497 Eigenvalues --- 0.05438 0.06607 0.10400 0.14031 0.15907 Eigenvalues --- 0.15999 0.16005 0.16030 0.16186 0.16603 Eigenvalues --- 0.22049 0.22124 0.22759 0.23781 0.24622 Eigenvalues --- 0.24990 0.25026 0.25754 0.27898 0.33476 Eigenvalues --- 0.34337 0.34424 0.37189 0.40200 0.40451 Eigenvalues --- 0.42608 0.43593 0.43663 0.43766 0.44288 Eigenvalues --- 0.44503 0.45887 0.49315 0.65967 0.76721 Eigenvalues --- 0.76832 0.80180 0.82449 0.979621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.42991 -1.01687 -1.46402 -0.06129 1.89634 DIIS coeff's: -0.98412 -0.00620 0.04604 0.16049 0.00095 DIIS coeff's: 0.00275 -0.00398 Cosine: 0.966 > 0.500 Length: 1.266 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01118911 RMS(Int)= 0.00014921 Iteration 2 RMS(Cart)= 0.00016879 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63340 0.00001 0.00021 -0.00017 0.00004 2.63344 R2 2.63698 0.00003 0.00016 -0.00010 0.00006 2.63704 R3 2.05099 -0.00014 -0.00076 0.00020 -0.00056 2.05043 R4 2.63767 0.00000 -0.00011 0.00010 -0.00001 2.63766 R5 2.05759 -0.00018 -0.00113 0.00035 -0.00078 2.05681 R6 2.64191 -0.00007 -0.00036 0.00011 -0.00025 2.64166 R7 2.63829 0.00008 0.00041 -0.00013 0.00029 2.63858 R8 2.05909 -0.00017 -0.00107 0.00032 -0.00075 2.05834 R9 2.84585 0.00001 0.00000 0.00014 0.00014 2.84599 R10 2.87813 -0.00025 -0.00062 -0.00042 -0.00104 2.87710 R11 2.07314 0.00001 0.00037 -0.00012 0.00025 2.07339 R12 2.07100 -0.00004 -0.00045 -0.00003 -0.00048 2.07053 R13 2.59381 -0.00004 0.00059 -0.00041 0.00018 2.59399 R14 2.65048 -0.00008 -0.00067 0.00012 -0.00055 2.64993 R15 2.59650 0.00028 0.00130 -0.00008 0.00122 2.59772 R16 2.56691 0.00056 0.00039 0.00031 0.00070 2.56761 R17 2.28309 -0.00006 0.00023 -0.00015 0.00008 2.28317 R18 1.83273 -0.00049 -0.00114 -0.00006 -0.00120 1.83153 R19 1.83245 -0.00050 -0.00119 -0.00004 -0.00123 1.83121 R20 1.84493 -0.00064 -0.00149 -0.00004 -0.00153 1.84341 A1 2.08908 -0.00002 -0.00034 0.00006 -0.00028 2.08880 A2 2.11215 0.00000 -0.00028 0.00028 -0.00000 2.11214 A3 2.08195 0.00002 0.00063 -0.00034 0.00029 2.08224 A4 2.10502 -0.00005 -0.00059 0.00006 -0.00053 2.10449 A5 2.08789 0.00004 0.00058 -0.00017 0.00041 2.08830 A6 2.09028 0.00002 0.00001 0.00011 0.00012 2.09040 A7 2.11721 -0.00004 -0.00039 -0.00001 -0.00040 2.11681 A8 2.08874 0.00000 -0.00039 0.00036 -0.00003 2.08871 A9 2.07722 0.00004 0.00078 -0.00035 0.00043 2.07765 A10 1.98488 -0.00005 -0.00054 -0.00023 -0.00077 1.98411 A11 1.93481 -0.00001 -0.00127 -0.00005 -0.00132 1.93349 A12 1.94231 0.00001 0.00099 -0.00024 0.00075 1.94307 A13 1.86925 0.00003 -0.00036 -0.00023 -0.00059 1.86867 A14 1.87117 0.00002 0.00087 0.00049 0.00136 1.87253 A15 1.85487 0.00001 0.00036 0.00032 0.00068 1.85555 A16 2.08596 0.00006 0.00069 -0.00003 0.00066 2.08662 A17 2.05413 -0.00002 -0.00022 -0.00014 -0.00036 2.05377 A18 2.14308 -0.00004 -0.00048 0.00018 -0.00030 2.14278 A19 2.09805 0.00008 0.00102 -0.00014 0.00088 2.09893 A20 2.14499 -0.00010 -0.00057 -0.00004 -0.00061 2.14438 A21 2.04008 0.00002 -0.00046 0.00020 -0.00026 2.03982 A22 2.12351 -0.00004 -0.00006 0.00017 0.00011 2.12361 A23 2.07103 -0.00003 -0.00039 0.00006 -0.00033 2.07070 A24 2.08864 0.00007 0.00046 -0.00023 0.00023 2.08886 A25 1.92700 0.00003 0.00119 -0.00021 0.00098 1.92797 A26 2.21585 0.00004 -0.00063 0.00014 -0.00048 2.21537 A27 2.14014 -0.00007 -0.00062 0.00006 -0.00056 2.13959 A28 1.89894 0.00002 -0.00009 0.00011 0.00003 1.89897 A29 1.90167 -0.00002 -0.00017 -0.00001 -0.00019 1.90149 A30 1.84721 -0.00009 -0.00082 0.00029 -0.00053 1.84668 D1 0.00476 -0.00001 0.00039 -0.00052 -0.00013 0.00463 D2 -3.13826 -0.00000 0.00076 -0.00091 -0.00015 -3.13841 D3 -3.13890 -0.00000 -0.00024 0.00033 0.00009 -3.13881 D4 0.00126 -0.00000 0.00014 -0.00006 0.00008 0.00133 D5 -0.00112 0.00001 0.00041 0.00025 0.00066 -0.00046 D6 3.13678 0.00000 0.00030 0.00040 0.00071 3.13748 D7 -3.14068 0.00000 0.00102 -0.00058 0.00044 -3.14024 D8 -0.00278 0.00000 0.00092 -0.00043 0.00049 -0.00229 D9 -0.00260 -0.00000 -0.00131 0.00028 -0.00103 -0.00363 D10 -3.13134 -0.00001 -0.00115 -0.00063 -0.00178 -3.13312 D11 3.14043 -0.00001 -0.00168 0.00067 -0.00101 3.13942 D12 0.01168 -0.00001 -0.00152 -0.00024 -0.00176 0.00993 D13 -0.00476 0.00000 -0.00029 0.00025 -0.00004 -0.00480 D14 3.14073 0.00000 -0.00019 0.00009 -0.00009 3.14064 D15 -3.13954 -0.00001 -0.00083 0.00019 -0.00063 -3.14017 D16 0.00595 -0.00001 -0.00072 0.00003 -0.00068 0.00526 D17 -3.14035 -0.00001 -0.00006 -0.00044 -0.00050 -3.14084 D18 0.00686 -0.00001 -0.00062 -0.00048 -0.00110 0.00577 D19 -0.00552 0.00000 0.00047 -0.00037 0.00009 -0.00543 D20 -3.14150 -0.00000 -0.00009 -0.00042 -0.00051 3.14118 D21 1.86751 -0.00005 -0.00429 -0.00037 -0.00467 1.86285 D22 -1.27975 -0.00004 -0.00374 -0.00032 -0.00406 -1.28381 D23 -0.23981 -0.00004 -0.00252 0.00013 -0.00240 -0.24221 D24 2.89611 -0.00004 -0.00197 0.00018 -0.00179 2.89432 D25 -2.30026 -0.00005 -0.00280 -0.00008 -0.00288 -2.30314 D26 0.83566 -0.00005 -0.00224 -0.00003 -0.00227 0.83339 D27 2.99343 -0.00003 -0.02534 -0.00381 -0.02915 2.96428 D28 -0.16916 -0.00006 -0.02787 -0.00433 -0.03220 -0.20136 D29 -1.14604 -0.00005 -0.02754 -0.00420 -0.03174 -1.17778 D30 1.97456 -0.00009 -0.03008 -0.00471 -0.03479 1.93977 D31 0.83875 -0.00002 -0.02689 -0.00371 -0.03060 0.80816 D32 -2.32383 -0.00006 -0.02942 -0.00423 -0.03364 -2.35748 D33 3.10897 0.00002 0.00109 0.00016 0.00125 3.11022 D34 -0.03645 0.00001 0.00099 0.00032 0.00130 -0.03515 D35 -0.00316 0.00001 0.00140 0.00022 0.00162 -0.00154 D36 -3.13925 0.00001 0.00086 0.00017 0.00103 -3.13822 D37 3.12633 0.00002 0.00125 0.00107 0.00232 3.12865 D38 -0.00976 0.00001 0.00070 0.00102 0.00173 -0.00803 D39 -0.09510 0.00004 -0.00948 0.00179 -0.00769 -0.10279 D40 3.05895 0.00003 -0.00934 0.00091 -0.00842 3.05052 D41 3.12412 -0.00003 -0.00374 -0.00052 -0.00426 3.11986 D42 0.00244 0.00001 -0.00132 -0.00003 -0.00136 0.00108 Item Value Threshold Converged? Maximum Force 0.000640 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.063433 0.010000 NO RMS Displacement 0.011191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393557 0.000000 3 C 2.413681 2.775005 0.000000 4 C 4.317309 3.801443 2.534969 0.000000 5 C 1.395459 2.411450 1.397908 3.823332 0.000000 6 C 2.422652 1.395788 2.406874 2.515182 2.794602 7 C 2.811375 2.426364 1.396276 1.506033 2.435343 8 C 5.120141 4.495024 3.526567 1.522494 4.725259 9 O 2.368704 3.647189 2.432241 4.967209 1.372680 10 O 3.697225 2.433162 3.641716 2.770676 4.168338 11 O 6.406803 5.713068 4.710319 2.368676 5.984695 12 O 4.992052 4.413169 3.715801 2.447093 4.699668 13 H 1.085038 2.162780 3.393941 5.402327 2.146333 14 H 2.151133 1.088417 3.863419 4.668598 3.396782 15 H 3.399976 3.864234 1.089229 2.735725 2.155966 16 H 4.825063 4.572077 2.646967 1.097190 4.038059 17 H 4.818749 4.101262 3.321617 1.095675 4.508605 18 H 3.174782 4.327863 2.455615 4.891680 1.918652 19 H 3.846018 2.462363 4.325278 3.732685 4.600372 20 H 6.960812 6.247976 5.368101 3.200654 6.583408 6 7 8 9 10 6 C 0.000000 7 C 1.402281 0.000000 8 C 3.220818 2.535353 0.000000 9 O 4.166586 3.704663 5.849895 0.000000 10 O 1.374656 2.366164 3.149380 5.540699 0.000000 11 O 4.367879 3.708329 1.358719 7.082999 4.017876 12 O 3.353223 2.892458 1.208202 5.777583 3.380464 13 H 3.410825 3.896359 6.171567 2.578134 4.590415 14 H 2.154426 3.410716 5.239732 4.517896 2.690396 15 H 3.392747 2.147682 3.686749 2.688237 4.511313 16 H 3.415630 2.155105 2.121870 4.965645 3.834578 17 H 2.758347 2.160795 2.123670 5.705377 2.601157 18 H 4.593635 3.844120 5.768299 0.969206 5.940343 19 H 1.921915 3.175700 4.007897 5.946955 0.969036 20 H 4.957386 4.399579 1.876105 7.662217 4.543917 11 12 13 14 15 11 O 0.000000 12 O 2.252610 0.000000 13 H 7.471450 5.962025 0.000000 14 H 6.398175 5.090122 2.491169 0.000000 15 H 4.721127 3.972980 4.291154 4.952648 0.000000 16 H 2.660496 3.061179 5.888709 5.527306 2.400025 17 H 2.504388 3.175489 5.884448 4.825062 3.601531 18 H 6.923168 5.764315 3.523380 5.284300 2.292349 19 H 4.856159 4.068010 4.573313 2.302637 5.280080 20 H 0.975488 2.276576 7.995481 6.873700 5.385822 16 17 18 19 20 16 H 0.000000 17 H 1.754926 0.000000 18 H 4.684498 5.693988 0.000000 19 H 4.794133 3.545000 6.466852 0.000000 20 H 3.515946 3.418155 7.508876 5.288241 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584262 0.696484 0.310495 2 6 0 1.555449 1.630220 0.202415 3 6 0 1.046467 -1.039372 -0.358720 4 6 0 -1.380988 -0.527714 -0.880005 5 6 0 2.330913 -0.646517 0.028591 6 6 0 0.273180 1.232868 -0.179848 7 6 0 0.006216 -0.114019 -0.464483 8 6 0 -2.387055 -0.528082 0.262718 9 8 0 3.375163 -1.530026 0.143501 10 8 0 -0.773104 2.114824 -0.310691 11 8 0 -3.648661 -0.689703 -0.215140 12 8 0 -2.145759 -0.428794 1.442408 13 1 0 3.583017 0.997104 0.609533 14 1 0 1.754303 2.678062 0.419520 15 1 0 0.846224 -2.087354 -0.577936 16 1 0 -1.374832 -1.539676 -1.303940 17 1 0 -1.776025 0.130960 -1.661413 18 1 0 3.052139 -2.422617 -0.052197 19 1 0 -0.486461 2.990020 -0.009195 20 1 0 -4.230138 -0.700128 0.568028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511663 0.5840527 0.4866854 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.1552269723 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.560025139 A.U. after 11 cycles Convg = 0.8230D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000257643 RMS 0.000043590 Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 8.02D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00068 0.00280 0.01500 0.01937 0.01954 Eigenvalues --- 0.01975 0.01996 0.01999 0.02011 0.02292 Eigenvalues --- 0.02351 0.03257 0.03573 0.04007 0.04549 Eigenvalues --- 0.05464 0.06600 0.10383 0.14020 0.15921 Eigenvalues --- 0.16000 0.16008 0.16030 0.16197 0.16470 Eigenvalues --- 0.21737 0.22120 0.22712 0.23771 0.24774 Eigenvalues --- 0.24990 0.25083 0.25666 0.27595 0.33461 Eigenvalues --- 0.34333 0.34430 0.36223 0.40096 0.40221 Eigenvalues --- 0.41494 0.43493 0.43661 0.43750 0.44042 Eigenvalues --- 0.44483 0.45959 0.48516 0.59939 0.76720 Eigenvalues --- 0.76835 0.80179 0.84550 0.979681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.40472 -0.52099 -0.01549 0.49825 -0.17496 DIIS coeff's: -0.29290 0.09393 0.02086 0.01363 -0.02072 DIIS coeff's: -0.00750 0.00334 -0.00216 Cosine: 0.971 > 0.500 Length: 1.192 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00457394 RMS(Int)= 0.00002583 Iteration 2 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63344 0.00000 -0.00007 0.00006 -0.00001 2.63343 R2 2.63704 0.00003 0.00003 0.00004 0.00007 2.63711 R3 2.05043 0.00006 0.00007 -0.00001 0.00006 2.05049 R4 2.63766 0.00000 0.00003 -0.00002 0.00000 2.63766 R5 2.05681 0.00008 0.00006 0.00003 0.00010 2.05690 R6 2.64166 0.00001 -0.00003 0.00003 -0.00001 2.64165 R7 2.63858 -0.00000 -0.00002 0.00002 0.00000 2.63858 R8 2.05834 0.00007 0.00007 0.00001 0.00007 2.05842 R9 2.84599 0.00003 0.00017 0.00001 0.00018 2.84616 R10 2.87710 -0.00002 -0.00025 0.00003 -0.00022 2.87688 R11 2.07339 0.00000 0.00007 0.00003 0.00009 2.07348 R12 2.07053 -0.00001 -0.00011 -0.00007 -0.00018 2.07034 R13 2.59399 -0.00010 0.00003 -0.00021 -0.00019 2.59380 R14 2.64993 0.00002 -0.00007 -0.00002 -0.00009 2.64983 R15 2.59772 -0.00000 0.00034 -0.00013 0.00021 2.59793 R16 2.56761 0.00026 0.00004 0.00012 0.00016 2.56777 R17 2.28317 -0.00003 0.00011 -0.00010 0.00000 2.28317 R18 1.83153 0.00012 -0.00008 0.00005 -0.00003 1.83151 R19 1.83121 0.00012 -0.00009 0.00006 -0.00003 1.83118 R20 1.84341 0.00011 -0.00015 0.00008 -0.00007 1.84333 A1 2.08880 0.00002 0.00000 0.00006 0.00006 2.08886 A2 2.11214 0.00001 0.00001 0.00008 0.00009 2.11223 A3 2.08224 -0.00003 -0.00001 -0.00014 -0.00015 2.08209 A4 2.10449 0.00001 -0.00005 0.00001 -0.00005 2.10444 A5 2.08830 -0.00001 0.00006 -0.00003 0.00003 2.08833 A6 2.09040 -0.00000 -0.00001 0.00002 0.00001 2.09041 A7 2.11681 0.00002 -0.00004 0.00005 0.00001 2.11682 A8 2.08871 0.00001 0.00002 0.00004 0.00007 2.08878 A9 2.07765 -0.00002 0.00002 -0.00009 -0.00007 2.07757 A10 1.98411 0.00000 -0.00014 -0.00006 -0.00020 1.98391 A11 1.93349 0.00000 -0.00040 -0.00008 -0.00048 1.93300 A12 1.94307 -0.00002 0.00014 -0.00006 0.00008 1.94315 A13 1.86867 -0.00001 -0.00027 -0.00014 -0.00041 1.86826 A14 1.87253 0.00003 0.00054 0.00029 0.00082 1.87336 A15 1.85555 0.00000 0.00016 0.00007 0.00024 1.85579 A16 2.08662 -0.00004 0.00004 -0.00011 -0.00008 2.08655 A17 2.05377 0.00002 -0.00005 0.00008 0.00002 2.05379 A18 2.14278 0.00002 0.00002 0.00003 0.00005 2.14284 A19 2.09893 -0.00003 0.00005 -0.00004 0.00001 2.09894 A20 2.14438 0.00002 -0.00012 0.00016 0.00004 2.14442 A21 2.03982 0.00001 0.00007 -0.00012 -0.00005 2.03977 A22 2.12361 0.00002 0.00002 0.00020 0.00022 2.12383 A23 2.07070 0.00002 0.00000 0.00004 0.00004 2.07074 A24 2.08886 -0.00004 -0.00002 -0.00024 -0.00026 2.08860 A25 1.92797 -0.00003 0.00029 -0.00004 0.00025 1.92822 A26 2.21537 0.00001 -0.00028 0.00009 -0.00019 2.21518 A27 2.13959 0.00003 -0.00003 -0.00005 -0.00008 2.13950 A28 1.89897 0.00004 0.00009 0.00007 0.00016 1.89913 A29 1.90149 0.00000 0.00003 -0.00015 -0.00011 1.90137 A30 1.84668 -0.00000 -0.00016 0.00016 0.00000 1.84668 D1 0.00463 0.00000 -0.00001 0.00009 0.00008 0.00471 D2 -3.13841 0.00000 0.00006 -0.00005 0.00001 -3.13840 D3 -3.13881 -0.00000 0.00005 -0.00000 0.00004 -3.13876 D4 0.00133 -0.00000 0.00012 -0.00014 -0.00002 0.00131 D5 -0.00046 0.00000 0.00016 0.00013 0.00029 -0.00017 D6 3.13748 -0.00000 0.00028 -0.00012 0.00016 3.13764 D7 -3.14024 0.00000 0.00010 0.00022 0.00033 -3.13991 D8 -0.00229 0.00000 0.00022 -0.00003 0.00019 -0.00210 D9 -0.00363 -0.00000 -0.00019 -0.00032 -0.00051 -0.00414 D10 -3.13312 -0.00000 -0.00019 -0.00043 -0.00062 -3.13374 D11 3.13942 -0.00000 -0.00026 -0.00018 -0.00044 3.13897 D12 0.00993 -0.00000 -0.00026 -0.00029 -0.00055 0.00938 D13 -0.00480 -0.00000 -0.00011 -0.00012 -0.00024 -0.00503 D14 3.14064 0.00000 -0.00024 0.00014 -0.00010 3.14054 D15 -3.14017 -0.00000 -0.00004 -0.00007 -0.00011 -3.14028 D16 0.00526 0.00000 -0.00016 0.00020 0.00003 0.00530 D17 -3.14084 0.00000 -0.00015 0.00024 0.00009 -3.14075 D18 0.00577 0.00000 -0.00008 -0.00011 -0.00019 0.00558 D19 -0.00543 -0.00000 -0.00023 0.00019 -0.00004 -0.00547 D20 3.14118 -0.00000 -0.00016 -0.00016 -0.00032 3.14086 D21 1.86285 -0.00002 -0.00191 -0.00017 -0.00208 1.86077 D22 -1.28381 -0.00002 -0.00198 0.00018 -0.00180 -1.28561 D23 -0.24221 -0.00001 -0.00116 0.00011 -0.00105 -0.24326 D24 2.89432 -0.00001 -0.00123 0.00046 -0.00077 2.89355 D25 -2.30314 -0.00000 -0.00120 0.00011 -0.00109 -2.30422 D26 0.83339 -0.00000 -0.00127 0.00046 -0.00080 0.83259 D27 2.96428 -0.00002 -0.00914 -0.00271 -0.01185 2.95243 D28 -0.20136 -0.00003 -0.01007 -0.00302 -0.01309 -0.21444 D29 -1.17778 -0.00002 -0.00993 -0.00296 -0.01289 -1.19067 D30 1.93977 -0.00003 -0.01086 -0.00326 -0.01413 1.92564 D31 0.80816 -0.00001 -0.00962 -0.00280 -0.01242 0.79574 D32 -2.35748 -0.00002 -0.01055 -0.00311 -0.01366 -2.37114 D33 3.11022 0.00001 0.00043 0.00028 0.00071 3.11092 D34 -0.03515 0.00000 0.00055 0.00002 0.00057 -0.03458 D35 -0.00154 0.00000 0.00024 0.00033 0.00056 -0.00098 D36 -3.13822 0.00000 0.00030 -0.00002 0.00028 -3.13794 D37 3.12865 0.00000 0.00023 0.00043 0.00066 3.12932 D38 -0.00803 -0.00000 0.00030 0.00009 0.00039 -0.00764 D39 -0.10279 0.00009 -0.00237 0.00247 0.00011 -0.10268 D40 3.05052 0.00010 -0.00237 0.00237 0.00000 3.05053 D41 3.11986 -0.00001 -0.00132 -0.00031 -0.00163 3.11824 D42 0.00108 0.00000 -0.00043 -0.00002 -0.00045 0.00063 Item Value Threshold Converged? Maximum Force 0.000258 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.026568 0.010000 NO RMS Displacement 0.004575 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393550 0.000000 3 C 2.413658 2.775022 0.000000 4 C 4.317330 3.801373 2.535206 0.000000 5 C 1.395498 2.411521 1.397903 3.823521 0.000000 6 C 2.422616 1.395790 2.406864 2.515033 2.794635 7 C 2.811307 2.426330 1.396279 1.506125 2.435345 8 C 5.119832 4.495341 3.525585 1.522377 4.724402 9 O 2.368668 3.647158 2.432186 4.967392 1.372582 10 O 3.697321 2.433286 3.641782 2.770325 4.168482 11 O 6.404917 5.708600 4.712435 2.368849 5.985670 12 O 4.993486 4.419073 3.711282 2.446871 4.696557 13 H 1.085071 2.162853 3.393902 5.402382 2.146304 14 H 2.151189 1.088467 3.863485 4.668506 3.396905 15 H 3.400033 3.864288 1.089267 2.735982 2.156034 16 H 4.824801 4.571733 2.646933 1.097238 4.037980 17 H 4.818678 4.100885 3.322074 1.095577 4.508955 18 H 3.174826 4.327943 2.455715 4.892083 1.918662 19 H 3.846027 2.462401 4.325261 3.732329 4.600423 20 H 6.959177 6.244771 5.369072 3.200695 6.583597 6 7 8 9 10 6 C 0.000000 7 C 1.402232 0.000000 8 C 3.221262 2.535163 0.000000 9 O 4.166520 3.704594 5.848628 0.000000 10 O 1.374765 2.366178 3.150335 5.540746 0.000000 11 O 4.362881 3.707416 1.358804 7.085562 4.008896 12 O 3.360011 2.893175 1.208203 5.771801 3.391944 13 H 3.410862 3.896324 6.171328 2.578007 4.590605 14 H 2.154475 3.410727 5.240441 4.517919 2.690539 15 H 3.392731 2.147670 3.685187 2.688314 4.511329 16 H 3.415250 2.154876 2.121495 4.965635 3.834139 17 H 2.757911 2.160862 2.124115 5.705840 2.600334 18 H 4.593709 3.844218 5.767035 0.969191 5.940515 19 H 1.921925 3.175644 4.008941 5.946903 0.969020 20 H 4.953977 4.398825 1.876152 7.663362 4.537921 11 12 13 14 15 11 O 0.000000 12 O 2.252635 0.000000 13 H 7.469491 5.963644 0.000000 14 H 6.392063 5.098643 2.491318 0.000000 15 H 4.726073 3.964423 4.291188 4.952752 0.000000 16 H 2.666344 3.056341 5.888458 5.526949 2.400129 17 H 2.500593 3.178845 5.884390 4.824501 3.602209 18 H 6.927733 5.756479 3.523293 5.284422 2.292569 19 H 4.846321 4.080765 4.573441 2.302720 5.280034 20 H 0.975448 2.276571 7.993791 6.869416 5.388515 16 17 18 19 20 16 H 0.000000 17 H 1.755042 0.000000 18 H 4.684733 5.694709 0.000000 19 H 4.793673 3.544134 6.466924 0.000000 20 H 3.519463 3.416060 7.511470 5.281460 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583780 0.697291 0.311645 2 6 0 1.554577 1.630817 0.205572 3 6 0 1.046787 -1.037814 -0.361264 4 6 0 -1.381037 -0.525737 -0.881573 5 6 0 2.331028 -0.645295 0.027047 6 6 0 0.272428 1.233642 -0.177279 7 6 0 0.006166 -0.112655 -0.465105 8 6 0 -2.386164 -0.531470 0.261807 9 8 0 3.375566 -1.528532 0.140245 10 8 0 -0.774561 2.115306 -0.305571 11 8 0 -3.649595 -0.677096 -0.216608 12 8 0 -2.142896 -0.449356 1.442414 13 1 0 3.582511 0.997637 0.611161 14 1 0 1.753000 2.678356 0.424778 15 1 0 0.846884 -2.085432 -0.582710 16 1 0 -1.373983 -1.536430 -1.308635 17 1 0 -1.776664 0.135118 -1.660701 18 1 0 3.053217 -2.420822 -0.057847 19 1 0 -0.488272 2.989894 -0.002032 20 1 0 -4.230208 -0.693567 0.567048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7512192 0.5841046 0.4867553 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.1413405947 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.560026787 A.U. after 10 cycles Convg = 0.8833D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000170613 RMS 0.000038177 Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 3.22D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00058 0.00231 0.01500 0.01937 0.01948 Eigenvalues --- 0.01974 0.01997 0.02001 0.02010 0.02285 Eigenvalues --- 0.02360 0.02421 0.03574 0.04005 0.04562 Eigenvalues --- 0.05489 0.06606 0.10388 0.13987 0.15941 Eigenvalues --- 0.16001 0.16010 0.16039 0.16188 0.16459 Eigenvalues --- 0.21757 0.22127 0.22699 0.23773 0.24708 Eigenvalues --- 0.24985 0.25030 0.25745 0.27916 0.33423 Eigenvalues --- 0.34340 0.34434 0.36287 0.40176 0.40282 Eigenvalues --- 0.41608 0.43403 0.43669 0.43749 0.43982 Eigenvalues --- 0.44483 0.45958 0.48452 0.60556 0.76724 Eigenvalues --- 0.76827 0.80138 0.81343 0.979701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.81749 -2.08710 0.03425 0.27453 -0.11356 DIIS coeff's: -0.04427 0.23010 -0.05679 -0.02846 -0.05020 DIIS coeff's: 0.01793 0.00678 -0.00070 Cosine: 0.945 > 0.500 Length: 1.525 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00467677 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63343 -0.00001 0.00006 -0.00012 -0.00006 2.63337 R2 2.63711 0.00001 0.00011 -0.00005 0.00007 2.63718 R3 2.05049 0.00004 0.00014 -0.00003 0.00011 2.05060 R4 2.63766 -0.00000 -0.00005 0.00003 -0.00001 2.63765 R5 2.05690 0.00005 0.00021 -0.00006 0.00016 2.05706 R6 2.64165 0.00001 0.00002 0.00004 0.00005 2.64171 R7 2.63858 -0.00002 0.00003 -0.00013 -0.00010 2.63848 R8 2.05842 0.00004 0.00017 -0.00004 0.00013 2.05854 R9 2.84616 0.00002 0.00018 0.00004 0.00023 2.84639 R10 2.87688 0.00003 -0.00026 0.00008 -0.00018 2.87670 R11 2.07348 0.00000 0.00007 0.00002 0.00009 2.07357 R12 2.07034 -0.00000 -0.00014 -0.00005 -0.00018 2.07016 R13 2.59380 -0.00006 -0.00028 -0.00006 -0.00034 2.59347 R14 2.64983 0.00004 -0.00004 0.00013 0.00009 2.64993 R15 2.59793 -0.00004 0.00011 -0.00003 0.00007 2.59800 R16 2.56777 0.00017 0.00081 -0.00001 0.00081 2.56857 R17 2.28317 -0.00001 -0.00011 0.00002 -0.00009 2.28308 R18 1.83151 0.00013 0.00012 0.00003 0.00015 1.83166 R19 1.83118 0.00014 0.00013 0.00006 0.00018 1.83137 R20 1.84333 0.00015 0.00006 0.00009 0.00015 1.84348 A1 2.08886 0.00002 0.00017 -0.00006 0.00012 2.08898 A2 2.11223 -0.00000 0.00014 -0.00009 0.00005 2.11228 A3 2.08209 -0.00001 -0.00032 0.00015 -0.00017 2.08192 A4 2.10444 0.00001 -0.00002 0.00000 -0.00002 2.10442 A5 2.08833 -0.00001 0.00001 -0.00008 -0.00006 2.08827 A6 2.09041 -0.00000 0.00001 0.00008 0.00008 2.09050 A7 2.11682 0.00001 0.00006 -0.00002 0.00004 2.11685 A8 2.08878 0.00000 0.00008 0.00000 0.00009 2.08887 A9 2.07757 -0.00001 -0.00014 0.00002 -0.00012 2.07745 A10 1.98391 0.00001 -0.00016 -0.00001 -0.00017 1.98373 A11 1.93300 0.00000 -0.00039 -0.00008 -0.00047 1.93254 A12 1.94315 -0.00001 -0.00010 0.00017 0.00007 1.94322 A13 1.86826 -0.00001 -0.00041 -0.00012 -0.00053 1.86773 A14 1.87336 0.00001 0.00093 -0.00020 0.00073 1.87409 A15 1.85579 0.00001 0.00017 0.00025 0.00042 1.85621 A16 2.08655 -0.00002 -0.00023 0.00011 -0.00013 2.08642 A17 2.05379 0.00001 0.00014 -0.00012 0.00003 2.05382 A18 2.14284 0.00001 0.00009 0.00001 0.00010 2.14294 A19 2.09894 -0.00002 -0.00010 0.00004 -0.00006 2.09888 A20 2.14442 0.00001 0.00019 -0.00007 0.00012 2.14454 A21 2.03977 0.00001 -0.00009 0.00004 -0.00005 2.03972 A22 2.12383 0.00001 0.00031 -0.00004 0.00027 2.12410 A23 2.07074 0.00001 0.00013 -0.00007 0.00006 2.07080 A24 2.08860 -0.00002 -0.00043 0.00011 -0.00032 2.08828 A25 1.92822 -0.00003 -0.00014 0.00021 0.00007 1.92829 A26 2.21518 -0.00002 0.00012 -0.00029 -0.00017 2.21500 A27 2.13950 0.00005 0.00000 0.00007 0.00008 2.13958 A28 1.89913 0.00001 0.00037 -0.00029 0.00008 1.89921 A29 1.90137 0.00002 -0.00017 0.00020 0.00004 1.90141 A30 1.84668 -0.00001 -0.00011 -0.00008 -0.00019 1.84650 D1 0.00471 -0.00000 -0.00001 -0.00042 -0.00043 0.00429 D2 -3.13840 -0.00000 -0.00019 -0.00023 -0.00042 -3.13882 D3 -3.13876 -0.00000 0.00004 -0.00024 -0.00020 -3.13896 D4 0.00131 -0.00000 -0.00015 -0.00005 -0.00019 0.00112 D5 -0.00017 0.00000 0.00037 -0.00005 0.00032 0.00015 D6 3.13764 0.00000 -0.00001 0.00039 0.00038 3.13802 D7 -3.13991 -0.00000 0.00032 -0.00023 0.00010 -3.13982 D8 -0.00210 -0.00000 -0.00005 0.00021 0.00016 -0.00194 D9 -0.00414 0.00000 -0.00051 0.00059 0.00007 -0.00407 D10 -3.13374 -0.00000 -0.00074 -0.00010 -0.00085 -3.13458 D11 3.13897 0.00000 -0.00033 0.00040 0.00007 3.13904 D12 0.00938 -0.00000 -0.00056 -0.00029 -0.00085 0.00852 D13 -0.00503 0.00000 -0.00021 0.00035 0.00014 -0.00489 D14 3.14054 0.00000 0.00018 -0.00010 0.00008 3.14062 D15 -3.14028 0.00000 -0.00012 -0.00002 -0.00013 -3.14041 D16 0.00530 -0.00000 0.00028 -0.00048 -0.00020 0.00510 D17 -3.14075 -0.00000 0.00018 -0.00063 -0.00044 -3.14120 D18 0.00558 -0.00000 -0.00030 -0.00019 -0.00049 0.00509 D19 -0.00547 -0.00000 0.00009 -0.00026 -0.00017 -0.00564 D20 3.14086 -0.00000 -0.00040 0.00018 -0.00021 3.14065 D21 1.86077 -0.00000 -0.00104 0.00075 -0.00029 1.86048 D22 -1.28561 -0.00000 -0.00055 0.00031 -0.00024 -1.28585 D23 -0.24326 0.00001 -0.00012 0.00098 0.00086 -0.24240 D24 2.89355 0.00001 0.00037 0.00053 0.00091 2.89446 D25 -2.30422 0.00000 -0.00002 0.00061 0.00059 -2.30363 D26 0.83259 0.00000 0.00047 0.00017 0.00064 0.83323 D27 2.95243 -0.00001 -0.00974 -0.00242 -0.01216 2.94027 D28 -0.21444 -0.00001 -0.01067 -0.00260 -0.01326 -0.22771 D29 -1.19067 -0.00001 -0.01063 -0.00262 -0.01324 -1.20391 D30 1.92564 -0.00002 -0.01155 -0.00279 -0.01435 1.91129 D31 0.79574 -0.00001 -0.01019 -0.00248 -0.01267 0.78307 D32 -2.37114 -0.00001 -0.01111 -0.00266 -0.01377 -2.38491 D33 3.11092 0.00000 0.00063 -0.00015 0.00048 3.11140 D34 -0.03458 0.00000 0.00024 0.00030 0.00054 -0.03404 D35 -0.00098 -0.00000 0.00066 -0.00028 0.00038 -0.00060 D36 -3.13794 0.00000 0.00019 0.00015 0.00033 -3.13760 D37 3.12932 0.00001 0.00088 0.00037 0.00125 3.13056 D38 -0.00764 0.00001 0.00040 0.00080 0.00120 -0.00644 D39 -0.10268 0.00010 0.00426 0.00317 0.00744 -0.09524 D40 3.05053 0.00010 0.00404 0.00250 0.00655 3.05707 D41 3.11824 -0.00000 -0.00113 -0.00025 -0.00138 3.11686 D42 0.00063 0.00000 -0.00025 -0.00007 -0.00032 0.00031 Item Value Threshold Converged? Maximum Force 0.000171 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.023038 0.010000 NO RMS Displacement 0.004678 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 2.413624 2.775042 0.000000 4 C 4.317353 3.801333 2.535455 0.000000 5 C 1.395534 2.411606 1.397932 3.823761 0.000000 6 C 2.422567 1.395783 2.406900 2.514943 2.794730 7 C 2.811215 2.426328 1.396225 1.506245 2.435347 8 C 5.119762 4.495168 3.525461 1.522284 4.724414 9 O 2.368567 3.647053 2.432120 4.967574 1.372403 10 O 3.697364 2.433392 3.641812 2.769968 4.168618 11 O 6.403297 5.703801 4.715340 2.369167 5.987457 12 O 4.995543 4.424271 3.708266 2.446643 4.695083 13 H 1.085129 2.162903 3.393882 5.402462 2.146282 14 H 2.151191 1.088550 3.863589 4.668535 3.397025 15 H 3.400122 3.864375 1.089333 2.736220 2.156170 16 H 4.824552 4.571564 2.646757 1.097287 4.037826 17 H 4.818455 4.100818 3.322068 1.095480 4.508891 18 H 3.174857 4.327985 2.455748 4.892427 1.918617 19 H 3.845975 2.462299 4.325535 3.732488 4.600641 20 H 6.957956 6.241027 5.371210 3.200910 6.585011 6 7 8 9 10 6 C 0.000000 7 C 1.402280 0.000000 8 C 3.220997 2.535040 0.000000 9 O 4.166434 3.704453 5.848551 0.000000 10 O 1.374804 2.366216 3.149322 5.540705 0.000000 11 O 4.357414 3.706677 1.359230 7.089240 3.998374 12 O 3.365719 2.894064 1.208156 5.768263 3.400312 13 H 3.410894 3.896288 6.171377 2.577834 4.590754 14 H 2.154590 3.410851 5.240332 4.517828 2.690798 15 H 3.392778 2.147601 3.684989 2.688458 4.511315 16 H 3.415110 2.154682 2.121051 4.965434 3.834028 17 H 2.757967 2.160944 2.124509 5.705644 2.600757 18 H 4.593768 3.844201 5.767154 0.969272 5.940592 19 H 1.922057 3.176004 4.010596 5.946921 0.969118 20 H 4.949830 4.398293 1.876451 7.666261 4.529602 11 12 13 14 15 11 O 0.000000 12 O 2.253022 0.000000 13 H 7.467842 5.965971 0.000000 14 H 6.385337 5.105778 2.491346 0.000000 15 H 4.732243 3.958122 4.291289 4.952922 0.000000 16 H 2.672337 3.051305 5.888244 5.526918 2.399851 17 H 2.496674 3.182096 5.884187 4.824593 3.602134 18 H 6.933589 5.751205 3.523240 5.284489 2.292755 19 H 4.836917 4.094306 4.573403 2.302477 5.280360 20 H 0.975527 2.276890 7.992577 6.864073 5.393049 16 17 18 19 20 16 H 0.000000 17 H 1.755277 0.000000 18 H 4.684616 5.694612 0.000000 19 H 4.793731 3.543651 6.467179 0.000000 20 H 3.523185 3.413868 7.516129 5.275069 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583226 0.699029 0.312143 2 6 0 1.553018 1.631618 0.208010 3 6 0 1.047859 -1.036696 -0.362757 4 6 0 -1.380625 -0.525880 -0.882434 5 6 0 2.331852 -0.643475 0.025769 6 6 0 0.271202 1.233720 -0.175178 7 6 0 0.006371 -0.112437 -0.465207 8 6 0 -2.385441 -0.534543 0.261077 9 8 0 3.377195 -1.525661 0.137552 10 8 0 -0.777145 2.114226 -0.300737 11 8 0 -3.650585 -0.664904 -0.218425 12 8 0 -2.140968 -0.467217 1.442323 13 1 0 3.581835 0.999908 0.611737 14 1 0 1.750464 2.679046 0.429033 15 1 0 0.848830 -2.084218 -0.585766 16 1 0 -1.372451 -1.536275 -1.310305 17 1 0 -1.776509 0.135508 -1.660841 18 1 0 3.055880 -2.418060 -0.062119 19 1 0 -0.489925 2.990081 -0.001451 20 1 0 -4.230870 -0.685551 0.565472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7523803 0.5840087 0.4867717 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.1269404730 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -610.560028830 A.U. after 10 cycles Convg = 0.8701D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000150652 RMS 0.000026089 Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.82D+00 RLast= 3.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00055 0.00231 0.01003 0.01505 0.01939 Eigenvalues --- 0.01959 0.01983 0.01998 0.02001 0.02015 Eigenvalues --- 0.02294 0.02375 0.03574 0.04005 0.04560 Eigenvalues --- 0.05485 0.06616 0.10388 0.13966 0.15982 Eigenvalues --- 0.16001 0.16025 0.16043 0.16203 0.16498 Eigenvalues --- 0.21925 0.22144 0.22685 0.23822 0.24751 Eigenvalues --- 0.25003 0.25082 0.25729 0.27558 0.33459 Eigenvalues --- 0.34346 0.34435 0.36308 0.40194 0.40342 Eigenvalues --- 0.41645 0.43481 0.43667 0.43752 0.43980 Eigenvalues --- 0.44496 0.46055 0.51541 0.59872 0.76722 Eigenvalues --- 0.76851 0.79572 0.82772 0.978651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 2.35961 -2.02411 0.07790 1.23389 -0.44307 DIIS coeff's: -0.73737 -0.03875 0.93606 -0.47739 -0.00136 DIIS coeff's: 0.04028 0.07223 0.00209 Cosine: 0.906 > 0.500 Length: 1.355 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00236536 RMS(Int)= 0.00001233 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63337 0.00002 0.00000 0.00002 0.00002 2.63339 R2 2.63718 -0.00001 0.00012 -0.00013 -0.00000 2.63718 R3 2.05060 -0.00000 -0.00007 0.00007 0.00001 2.05060 R4 2.63765 -0.00001 -0.00001 0.00002 0.00001 2.63766 R5 2.05706 -0.00000 -0.00007 0.00008 0.00001 2.05707 R6 2.64171 0.00000 0.00004 -0.00000 0.00004 2.64175 R7 2.63848 0.00000 -0.00005 0.00002 -0.00003 2.63845 R8 2.05854 -0.00000 -0.00008 0.00009 0.00001 2.05855 R9 2.84639 -0.00002 0.00007 -0.00006 0.00001 2.84640 R10 2.87670 0.00007 0.00011 0.00007 0.00018 2.87688 R11 2.07357 0.00000 0.00008 -0.00006 0.00002 2.07359 R12 2.07016 0.00001 -0.00010 0.00006 -0.00004 2.07012 R13 2.59347 0.00006 -0.00039 0.00022 -0.00017 2.59330 R14 2.64993 0.00001 0.00019 -0.00011 0.00009 2.65001 R15 2.59800 -0.00006 -0.00032 0.00006 -0.00026 2.59774 R16 2.56857 -0.00015 0.00036 -0.00015 0.00021 2.56879 R17 2.28308 0.00002 -0.00003 0.00002 -0.00001 2.28307 R18 1.83166 0.00006 0.00021 -0.00005 0.00016 1.83182 R19 1.83137 0.00005 0.00025 -0.00008 0.00017 1.83154 R20 1.84348 0.00008 0.00026 -0.00004 0.00023 1.84370 A1 2.08898 -0.00000 0.00011 -0.00008 0.00003 2.08900 A2 2.11228 -0.00001 -0.00013 0.00006 -0.00006 2.11222 A3 2.08192 0.00001 0.00002 0.00002 0.00004 2.08196 A4 2.10442 0.00001 0.00003 0.00005 0.00009 2.10451 A5 2.08827 -0.00000 -0.00009 0.00001 -0.00008 2.08819 A6 2.09050 -0.00001 0.00005 -0.00006 -0.00001 2.09048 A7 2.11685 0.00001 0.00010 0.00002 0.00013 2.11698 A8 2.08887 -0.00001 -0.00009 -0.00001 -0.00010 2.08876 A9 2.07745 0.00000 -0.00001 -0.00001 -0.00002 2.07743 A10 1.98373 0.00001 0.00005 0.00001 0.00006 1.98379 A11 1.93254 -0.00000 -0.00008 -0.00008 -0.00016 1.93238 A12 1.94322 0.00000 -0.00002 -0.00002 -0.00004 1.94318 A13 1.86773 -0.00001 -0.00018 -0.00004 -0.00021 1.86752 A14 1.87409 -0.00000 0.00002 0.00016 0.00018 1.87426 A15 1.85621 0.00000 0.00020 -0.00002 0.00018 1.85639 A16 2.08642 -0.00000 -0.00017 0.00005 -0.00012 2.08630 A17 2.05382 0.00001 0.00016 -0.00007 0.00008 2.05391 A18 2.14294 -0.00000 0.00002 0.00002 0.00004 2.14297 A19 2.09888 -0.00001 -0.00010 0.00000 -0.00010 2.09878 A20 2.14454 0.00001 0.00007 0.00001 0.00008 2.14461 A21 2.03972 -0.00000 0.00004 -0.00001 0.00003 2.03975 A22 2.12410 -0.00001 0.00003 -0.00010 -0.00007 2.12403 A23 2.07080 -0.00000 0.00003 -0.00005 -0.00001 2.07078 A24 2.08828 0.00002 -0.00006 0.00014 0.00008 2.08836 A25 1.92829 -0.00000 0.00006 -0.00002 0.00004 1.92833 A26 2.21500 -0.00002 -0.00021 0.00009 -0.00012 2.21489 A27 2.13958 0.00002 0.00014 -0.00007 0.00007 2.13965 A28 1.89921 0.00001 0.00009 0.00006 0.00016 1.89937 A29 1.90141 0.00000 0.00025 -0.00024 0.00001 1.90142 A30 1.84650 -0.00000 -0.00013 0.00001 -0.00012 1.84637 D1 0.00429 -0.00000 -0.00042 -0.00003 -0.00046 0.00383 D2 -3.13882 -0.00000 -0.00020 -0.00042 -0.00062 -3.13944 D3 -3.13896 0.00000 -0.00050 0.00038 -0.00012 -3.13908 D4 0.00112 -0.00000 -0.00028 -0.00000 -0.00028 0.00084 D5 0.00015 0.00000 0.00015 0.00007 0.00022 0.00037 D6 3.13802 -0.00000 0.00020 -0.00005 0.00016 3.13818 D7 -3.13982 -0.00000 0.00023 -0.00034 -0.00011 -3.13993 D8 -0.00194 -0.00000 0.00028 -0.00046 -0.00018 -0.00212 D9 -0.00407 0.00000 0.00031 0.00008 0.00039 -0.00368 D10 -3.13458 0.00000 -0.00046 -0.00007 -0.00054 -3.13512 D11 3.13904 0.00000 0.00009 0.00046 0.00056 3.13960 D12 0.00852 0.00000 -0.00068 0.00031 -0.00037 0.00815 D13 -0.00489 -0.00000 0.00024 -0.00016 0.00008 -0.00481 D14 3.14062 0.00000 0.00018 -0.00004 0.00015 3.14077 D15 -3.14041 0.00000 -0.00023 0.00010 -0.00013 -3.14054 D16 0.00510 0.00000 -0.00029 0.00023 -0.00006 0.00504 D17 -3.14120 -0.00000 -0.00036 -0.00017 -0.00052 3.14147 D18 0.00509 0.00000 -0.00035 0.00021 -0.00014 0.00494 D19 -0.00564 -0.00000 0.00011 -0.00043 -0.00032 -0.00595 D20 3.14065 0.00000 0.00012 -0.00006 0.00006 3.14071 D21 1.86048 0.00000 -0.00185 0.00044 -0.00141 1.85906 D22 -1.28585 -0.00000 -0.00186 0.00007 -0.00180 -1.28765 D23 -0.24240 0.00001 -0.00161 0.00054 -0.00107 -0.24347 D24 2.89446 0.00000 -0.00162 0.00017 -0.00145 2.89301 D25 -2.30363 0.00001 -0.00180 0.00064 -0.00117 -2.30480 D26 0.83323 0.00000 -0.00181 0.00026 -0.00155 0.83168 D27 2.94027 0.00000 -0.00176 -0.00070 -0.00247 2.93781 D28 -0.22771 -0.00000 -0.00190 -0.00083 -0.00273 -0.23043 D29 -1.20391 -0.00000 -0.00195 -0.00083 -0.00278 -1.20669 D30 1.91129 -0.00000 -0.00208 -0.00095 -0.00304 1.90825 D31 0.78307 -0.00001 -0.00179 -0.00079 -0.00259 0.78048 D32 -2.38491 -0.00001 -0.00193 -0.00092 -0.00285 -2.38776 D33 3.11140 -0.00000 0.00021 -0.00001 0.00020 3.11161 D34 -0.03404 -0.00000 0.00027 -0.00013 0.00013 -0.03391 D35 -0.00060 -0.00000 0.00007 -0.00016 -0.00009 -0.00069 D36 -3.13760 0.00000 0.00008 0.00020 0.00028 -3.13732 D37 3.13056 -0.00000 0.00081 -0.00002 0.00079 3.13135 D38 -0.00644 0.00000 0.00081 0.00034 0.00116 -0.00528 D39 -0.09524 0.00008 0.01116 0.00134 0.01250 -0.08275 D40 3.05707 0.00007 0.01041 0.00119 0.01160 3.06867 D41 3.11686 -0.00000 0.00008 -0.00021 -0.00013 3.11672 D42 0.00031 0.00000 0.00021 -0.00009 0.00012 0.00043 Item Value Threshold Converged? Maximum Force 0.000151 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.016867 0.010000 NO RMS Displacement 0.002365 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393531 0.000000 3 C 2.413556 2.774942 0.000000 4 C 4.317374 3.801372 2.535396 0.000000 5 C 1.395533 2.411633 1.397951 3.823795 0.000000 6 C 2.422643 1.395788 2.406917 2.515046 2.794881 7 C 2.811231 2.426301 1.396210 1.506250 2.435437 8 C 5.120266 4.496134 3.524898 1.522382 4.724296 9 O 2.368551 3.647033 2.432083 4.967479 1.372314 10 O 3.697324 2.433328 3.641715 2.770099 4.168636 11 O 6.403410 5.703654 4.715557 2.369373 5.987753 12 O 4.996747 4.426942 3.706710 2.446656 4.694457 13 H 1.085133 2.162878 3.393858 5.402487 2.146308 14 H 2.151160 1.088557 3.863496 4.668636 3.397023 15 H 3.400041 3.864280 1.089338 2.736105 2.156128 16 H 4.824296 4.571326 2.646633 1.097298 4.037655 17 H 4.818291 4.100453 3.322299 1.095460 4.509045 18 H 3.174978 4.328104 2.455876 4.892425 1.918704 19 H 3.845649 2.461799 4.325718 3.733325 4.600665 20 H 6.958311 6.241417 5.371129 3.201152 6.585169 6 7 8 9 10 6 C 0.000000 7 C 1.402327 0.000000 8 C 3.222140 2.535177 0.000000 9 O 4.166498 3.704442 5.848023 0.000000 10 O 1.374667 2.366161 3.150804 5.540635 0.000000 11 O 4.357226 3.706673 1.359343 7.089558 3.997682 12 O 3.368694 2.894398 1.208150 5.766628 3.404468 13 H 3.410931 3.896308 6.171910 2.577920 4.590671 14 H 2.154593 3.410850 5.241561 4.517781 2.690797 15 H 3.392798 2.147577 3.683774 2.688364 4.511235 16 H 3.414992 2.154582 2.120986 4.965159 3.833998 17 H 2.757524 2.160906 2.124712 5.705795 2.600277 18 H 4.593981 3.844329 5.766378 0.969356 5.940666 19 H 1.922011 3.176377 4.016598 5.946847 0.969209 20 H 4.950228 4.398375 1.876552 7.666246 4.529815 11 12 13 14 15 11 O 0.000000 12 O 2.253162 0.000000 13 H 7.467960 5.967258 0.000000 14 H 6.385059 5.109259 2.491229 0.000000 15 H 4.732614 3.954923 4.291259 4.952834 0.000000 16 H 2.673655 3.050223 5.887991 5.526733 2.399795 17 H 2.496060 3.182846 5.884007 4.824224 3.602586 18 H 6.934110 5.748692 3.523432 5.284582 2.292773 19 H 4.839734 4.106028 4.572860 2.301583 5.280682 20 H 0.975646 2.276985 7.992957 6.864501 5.392764 16 17 18 19 20 16 H 0.000000 17 H 1.755388 0.000000 18 H 4.684478 5.695001 0.000000 19 H 4.793833 3.541536 6.467434 0.000000 20 H 3.524129 3.413658 7.516098 5.280497 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583545 0.698334 0.312530 2 6 0 1.553639 1.631403 0.209549 3 6 0 1.047299 -1.036113 -0.363411 4 6 0 -1.380850 -0.523934 -0.883027 5 6 0 2.331586 -0.643852 0.025184 6 6 0 0.271610 1.234497 -0.173976 7 6 0 0.006192 -0.111362 -0.465071 8 6 0 -2.385592 -0.535407 0.260655 9 8 0 3.376479 -1.526554 0.136003 10 8 0 -0.776482 2.115334 -0.297828 11 8 0 -3.651152 -0.661633 -0.219177 12 8 0 -2.140690 -0.473486 1.442101 13 1 0 3.582290 0.998613 0.612286 14 1 0 1.751509 2.678473 0.431918 15 1 0 0.847825 -2.083366 -0.587303 16 1 0 -1.372554 -1.533472 -1.312941 17 1 0 -1.776786 0.139119 -1.659962 18 1 0 3.054851 -2.418753 -0.064466 19 1 0 -0.485643 2.993215 -0.007821 20 1 0 -4.231302 -0.684512 0.564907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7516912 0.5840260 0.4867199 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0953178005 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -610.560030060 A.U. after 9 cycles Convg = 0.4799D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000241918 RMS 0.000028771 Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D+00 RLast= 1.88D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00053 0.00261 0.00541 0.01506 0.01939 Eigenvalues --- 0.01958 0.01982 0.01998 0.02002 0.02014 Eigenvalues --- 0.02295 0.02384 0.03575 0.04006 0.04560 Eigenvalues --- 0.05483 0.06618 0.10386 0.13955 0.15974 Eigenvalues --- 0.16002 0.16015 0.16048 0.16206 0.16537 Eigenvalues --- 0.21730 0.22128 0.22636 0.23826 0.24791 Eigenvalues --- 0.24999 0.25065 0.25759 0.27335 0.33397 Eigenvalues --- 0.34342 0.34429 0.35571 0.40083 0.40234 Eigenvalues --- 0.41140 0.43504 0.43670 0.43749 0.43970 Eigenvalues --- 0.44487 0.46051 0.51457 0.58118 0.76723 Eigenvalues --- 0.76845 0.80022 0.89721 0.987041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.64858 -0.85306 0.14493 0.05514 0.17676 DIIS coeff's: -0.05546 -0.27613 0.08159 0.14637 -0.10519 DIIS coeff's: 0.01159 0.01625 0.00863 Cosine: 0.962 > 0.500 Length: 1.430 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00224283 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63339 0.00001 0.00006 -0.00002 0.00004 2.63343 R2 2.63718 -0.00001 -0.00003 -0.00001 -0.00004 2.63714 R3 2.05060 -0.00000 -0.00007 0.00005 -0.00002 2.05059 R4 2.63766 -0.00001 -0.00002 -0.00002 -0.00003 2.63762 R5 2.05707 -0.00000 -0.00010 0.00008 -0.00001 2.05706 R6 2.64175 -0.00001 0.00003 -0.00002 0.00000 2.64175 R7 2.63845 0.00001 -0.00001 0.00000 -0.00001 2.63844 R8 2.05855 -0.00000 -0.00009 0.00007 -0.00002 2.05853 R9 2.84640 -0.00002 -0.00006 -0.00001 -0.00007 2.84633 R10 2.87688 0.00002 0.00021 -0.00007 0.00014 2.87703 R11 2.07359 -0.00000 0.00005 -0.00002 0.00004 2.07363 R12 2.07012 0.00000 -0.00004 0.00002 -0.00003 2.07009 R13 2.59330 0.00011 -0.00000 0.00012 0.00012 2.59342 R14 2.65001 -0.00001 -0.00001 0.00003 0.00003 2.65004 R15 2.59774 0.00001 -0.00015 0.00009 -0.00006 2.59768 R16 2.56879 -0.00024 -0.00032 -0.00012 -0.00044 2.56835 R17 2.28307 0.00001 0.00006 -0.00001 0.00005 2.28312 R18 1.83182 -0.00003 0.00003 -0.00005 -0.00001 1.83180 R19 1.83154 -0.00003 0.00003 -0.00004 -0.00001 1.83153 R20 1.84370 -0.00002 0.00009 -0.00006 0.00002 1.84373 A1 2.08900 -0.00001 -0.00004 0.00001 -0.00003 2.08897 A2 2.11222 -0.00000 -0.00008 0.00003 -0.00005 2.11217 A3 2.08196 0.00001 0.00012 -0.00004 0.00008 2.08205 A4 2.10451 -0.00000 0.00003 -0.00003 -0.00001 2.10450 A5 2.08819 0.00000 -0.00001 0.00002 0.00001 2.08820 A6 2.09048 -0.00000 -0.00002 0.00002 -0.00000 2.09048 A7 2.11698 -0.00001 0.00005 -0.00007 -0.00002 2.11696 A8 2.08876 0.00000 -0.00011 0.00008 -0.00003 2.08874 A9 2.07743 0.00000 0.00006 -0.00002 0.00004 2.07747 A10 1.98379 -0.00000 -0.00000 -0.00003 -0.00003 1.98376 A11 1.93238 0.00000 -0.00024 0.00008 -0.00016 1.93222 A12 1.94318 0.00000 0.00021 -0.00004 0.00017 1.94335 A13 1.86752 -0.00000 -0.00023 -0.00005 -0.00027 1.86725 A14 1.87426 -0.00000 0.00017 0.00008 0.00025 1.87451 A15 1.85639 -0.00000 0.00009 -0.00005 0.00004 1.85643 A16 2.08630 0.00001 -0.00000 0.00005 0.00005 2.08635 A17 2.05391 -0.00001 0.00004 -0.00004 -0.00001 2.05390 A18 2.14297 -0.00001 -0.00003 -0.00001 -0.00004 2.14293 A19 2.09878 0.00001 0.00002 0.00001 0.00003 2.09881 A20 2.14461 -0.00000 0.00010 -0.00004 0.00005 2.14467 A21 2.03975 -0.00001 -0.00011 0.00003 -0.00008 2.03967 A22 2.12403 0.00000 0.00001 0.00004 0.00005 2.12408 A23 2.07078 -0.00000 -0.00005 0.00003 -0.00002 2.07076 A24 2.08836 0.00000 0.00003 -0.00006 -0.00003 2.08833 A25 1.92833 -0.00000 0.00019 -0.00008 0.00010 1.92844 A26 2.21489 -0.00000 -0.00025 0.00006 -0.00019 2.21469 A27 2.13965 0.00000 0.00005 0.00002 0.00008 2.13973 A28 1.89937 -0.00002 0.00003 -0.00013 -0.00010 1.89927 A29 1.90142 0.00000 0.00001 0.00007 0.00009 1.90151 A30 1.84637 0.00000 -0.00004 0.00010 0.00005 1.84643 D1 0.00383 -0.00000 -0.00012 -0.00009 -0.00022 0.00361 D2 -3.13944 -0.00000 -0.00020 0.00000 -0.00019 -3.13963 D3 -3.13908 -0.00000 -0.00002 -0.00006 -0.00008 -3.13916 D4 0.00084 -0.00000 -0.00009 0.00004 -0.00006 0.00078 D5 0.00037 0.00000 0.00005 0.00006 0.00011 0.00048 D6 3.13818 0.00000 -0.00001 0.00012 0.00012 3.13830 D7 -3.13993 0.00000 -0.00005 0.00003 -0.00002 -3.13995 D8 -0.00212 -0.00000 -0.00011 0.00009 -0.00001 -0.00214 D9 -0.00368 0.00000 0.00013 0.00003 0.00016 -0.00352 D10 -3.13512 -0.00000 -0.00019 0.00004 -0.00015 -3.13527 D11 3.13960 -0.00000 0.00020 -0.00007 0.00013 3.13973 D12 0.00815 -0.00000 -0.00012 -0.00005 -0.00018 0.00798 D13 -0.00481 0.00000 0.00002 0.00003 0.00006 -0.00475 D14 3.14077 0.00000 0.00008 -0.00003 0.00005 3.14082 D15 -3.14054 0.00000 -0.00003 0.00010 0.00007 -3.14048 D16 0.00504 0.00000 0.00002 0.00003 0.00006 0.00510 D17 3.14147 0.00000 -0.00031 0.00013 -0.00018 3.14129 D18 0.00494 -0.00000 -0.00002 -0.00010 -0.00012 0.00482 D19 -0.00595 0.00000 -0.00025 0.00007 -0.00018 -0.00614 D20 3.14071 -0.00000 0.00004 -0.00016 -0.00012 3.14058 D21 1.85906 0.00000 0.00174 0.00006 0.00180 1.86087 D22 -1.28765 0.00001 0.00145 0.00030 0.00175 -1.28590 D23 -0.24347 0.00000 0.00221 0.00008 0.00229 -0.24117 D24 2.89301 0.00001 0.00192 0.00031 0.00223 2.89524 D25 -2.30480 0.00000 0.00212 0.00011 0.00223 -2.30256 D26 0.83168 0.00000 0.00183 0.00035 0.00218 0.83385 D27 2.93781 -0.00000 -0.00483 -0.00028 -0.00511 2.93270 D28 -0.23043 -0.00000 -0.00533 -0.00034 -0.00567 -0.23610 D29 -1.20669 0.00000 -0.00530 -0.00022 -0.00552 -1.21221 D30 1.90825 -0.00000 -0.00580 -0.00028 -0.00608 1.90217 D31 0.78048 -0.00000 -0.00522 -0.00026 -0.00548 0.77500 D32 -2.38776 -0.00001 -0.00572 -0.00032 -0.00604 -2.39380 D33 3.11161 -0.00000 0.00006 -0.00018 -0.00012 3.11149 D34 -0.03391 -0.00000 0.00001 -0.00012 -0.00011 -0.03402 D35 -0.00069 0.00000 -0.00006 0.00007 0.00001 -0.00068 D36 -3.13732 -0.00000 0.00022 -0.00016 0.00007 -3.13725 D37 3.13135 0.00000 0.00025 0.00005 0.00030 3.13165 D38 -0.00528 -0.00000 0.00053 -0.00017 0.00036 -0.00492 D39 -0.08275 0.00002 0.00325 0.00053 0.00379 -0.07896 D40 3.06867 0.00002 0.00294 0.00055 0.00349 3.07216 D41 3.11672 -0.00000 -0.00068 -0.00012 -0.00080 3.11592 D42 0.00043 -0.00000 -0.00020 -0.00006 -0.00026 0.00016 Item Value Threshold Converged? Maximum Force 0.000242 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.008677 0.010000 YES RMS Displacement 0.002243 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,6) 1.3958 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,5) 1.398 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3962 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0893 -DE/DX = 0.0 ! ! R9 R(4,7) 1.5062 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5224 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0973 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3723 -DE/DX = 0.0001 ! ! R14 R(6,7) 1.4023 -DE/DX = 0.0 ! ! R15 R(6,10) 1.3747 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3593 -DE/DX = -0.0002 ! ! R17 R(8,12) 1.2082 -DE/DX = 0.0 ! ! R18 R(9,18) 0.9694 -DE/DX = 0.0 ! ! R19 R(10,19) 0.9692 -DE/DX = 0.0 ! ! R20 R(11,20) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6912 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0211 -DE/DX = 0.0 ! ! A3 A(5,1,13) 119.2877 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.5795 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6445 -DE/DX = 0.0 ! ! A6 A(6,2,14) 119.776 -DE/DX = 0.0 ! ! A7 A(5,3,7) 121.294 -DE/DX = 0.0 ! ! A8 A(5,3,15) 119.6774 -DE/DX = 0.0 ! ! A9 A(7,3,15) 119.0278 -DE/DX = 0.0 ! ! A10 A(7,4,8) 113.663 -DE/DX = 0.0 ! ! A11 A(7,4,16) 110.7171 -DE/DX = 0.0 ! ! A12 A(7,4,17) 111.3362 -DE/DX = 0.0 ! ! A13 A(8,4,16) 107.001 -DE/DX = 0.0 ! ! A14 A(8,4,17) 107.3873 -DE/DX = 0.0 ! ! A15 A(16,4,17) 106.3632 -DE/DX = 0.0 ! ! A16 A(1,5,3) 119.5362 -DE/DX = 0.0 ! ! A17 A(1,5,9) 117.6802 -DE/DX = 0.0 ! ! A18 A(3,5,9) 122.7832 -DE/DX = 0.0 ! ! A19 A(2,6,7) 120.2511 -DE/DX = 0.0 ! ! A20 A(2,6,10) 122.8774 -DE/DX = 0.0 ! ! A21 A(7,6,10) 116.8691 -DE/DX = 0.0 ! ! A22 A(3,7,4) 121.6979 -DE/DX = 0.0 ! ! A23 A(3,7,6) 118.6471 -DE/DX = 0.0 ! ! A24 A(4,7,6) 119.6544 -DE/DX = 0.0 ! ! A25 A(4,8,11) 110.4853 -DE/DX = 0.0 ! ! A26 A(4,8,12) 126.9036 -DE/DX = 0.0 ! ! A27 A(11,8,12) 122.593 -DE/DX = 0.0 ! ! A28 A(5,9,18) 108.8258 -DE/DX = 0.0 ! ! A29 A(6,10,19) 108.9436 -DE/DX = 0.0 ! ! A30 A(8,11,20) 105.7895 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.2194 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -179.8768 -DE/DX = 0.0 ! ! D3 D(13,1,2,6) -179.8559 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0479 -DE/DX = 0.0 ! ! D5 D(2,1,5,3) 0.0214 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.8043 -DE/DX = 0.0 ! ! D7 D(13,1,5,3) -179.9046 -DE/DX = 0.0 ! ! D8 D(13,1,5,9) -0.1217 -DE/DX = 0.0 ! ! D9 D(1,2,6,7) -0.2107 -DE/DX = 0.0 ! ! D10 D(1,2,6,10) -179.6292 -DE/DX = 0.0 ! ! D11 D(14,2,6,7) 179.8856 -DE/DX = 0.0 ! ! D12 D(14,2,6,10) 0.4671 -DE/DX = 0.0 ! ! D13 D(7,3,5,1) -0.2758 -DE/DX = 0.0 ! ! D14 D(7,3,5,9) 179.9528 -DE/DX = 0.0 ! ! D15 D(15,3,5,1) -179.9399 -DE/DX = 0.0 ! ! D16 D(15,3,5,9) 0.2888 -DE/DX = 0.0 ! ! D17 D(5,3,7,4) 179.9927 -DE/DX = 0.0 ! ! D18 D(5,3,7,6) 0.2832 -DE/DX = 0.0 ! ! D19 D(15,3,7,4) -0.3411 -DE/DX = 0.0 ! ! D20 D(15,3,7,6) 179.9493 -DE/DX = 0.0 ! ! D21 D(8,4,7,3) 106.5165 -DE/DX = 0.0 ! ! D22 D(8,4,7,6) -73.7769 -DE/DX = 0.0 ! ! D23 D(16,4,7,3) -13.9496 -DE/DX = 0.0 ! ! D24 D(16,4,7,6) 165.757 -DE/DX = 0.0 ! ! D25 D(17,4,7,3) -132.0552 -DE/DX = 0.0 ! ! D26 D(17,4,7,6) 47.6515 -DE/DX = 0.0 ! ! D27 D(7,4,8,11) 168.324 -DE/DX = 0.0 ! ! D28 D(7,4,8,12) -13.2029 -DE/DX = 0.0 ! ! D29 D(16,4,8,11) -69.1382 -DE/DX = 0.0 ! ! D30 D(16,4,8,12) 109.3349 -DE/DX = 0.0 ! ! D31 D(17,4,8,11) 44.7183 -DE/DX = 0.0 ! ! D32 D(17,4,8,12) -136.8086 -DE/DX = 0.0 ! ! D33 D(1,5,9,18) 178.2819 -DE/DX = 0.0 ! ! D34 D(3,5,9,18) -1.9427 -DE/DX = 0.0 ! ! D35 D(2,6,7,3) -0.0395 -DE/DX = 0.0 ! ! D36 D(2,6,7,4) -179.7551 -DE/DX = 0.0 ! ! D37 D(10,6,7,3) 179.4131 -DE/DX = 0.0 ! ! D38 D(10,6,7,4) -0.3025 -DE/DX = 0.0 ! ! D39 D(2,6,10,19) -4.7411 -DE/DX = 0.0 ! ! D40 D(7,6,10,19) 175.822 -DE/DX = 0.0 ! ! D41 D(4,8,11,20) 178.5752 -DE/DX = 0.0 ! ! D42 D(12,8,11,20) 0.0244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393531 0.000000 3 C 2.413556 2.774942 0.000000 4 C 4.317374 3.801372 2.535396 0.000000 5 C 1.395533 2.411633 1.397951 3.823795 0.000000 6 C 2.422643 1.395788 2.406917 2.515046 2.794881 7 C 2.811231 2.426301 1.396210 1.506250 2.435437 8 C 5.120266 4.496134 3.524898 1.522382 4.724296 9 O 2.368551 3.647033 2.432083 4.967479 1.372314 10 O 3.697324 2.433328 3.641715 2.770099 4.168636 11 O 6.403410 5.703654 4.715557 2.369373 5.987753 12 O 4.996747 4.426942 3.706710 2.446656 4.694457 13 H 1.085133 2.162878 3.393858 5.402487 2.146308 14 H 2.151160 1.088557 3.863496 4.668636 3.397023 15 H 3.400041 3.864280 1.089338 2.736105 2.156128 16 H 4.824296 4.571326 2.646633 1.097298 4.037655 17 H 4.818291 4.100453 3.322299 1.095460 4.509045 18 H 3.174978 4.328104 2.455876 4.892425 1.918704 19 H 3.845649 2.461799 4.325718 3.733325 4.600665 20 H 6.958311 6.241417 5.371129 3.201152 6.585169 6 7 8 9 10 6 C 0.000000 7 C 1.402327 0.000000 8 C 3.222140 2.535177 0.000000 9 O 4.166498 3.704442 5.848023 0.000000 10 O 1.374667 2.366161 3.150804 5.540635 0.000000 11 O 4.357226 3.706673 1.359343 7.089558 3.997682 12 O 3.368694 2.894398 1.208150 5.766628 3.404468 13 H 3.410931 3.896308 6.171910 2.577920 4.590671 14 H 2.154593 3.410850 5.241561 4.517781 2.690797 15 H 3.392798 2.147577 3.683774 2.688364 4.511235 16 H 3.414992 2.154582 2.120986 4.965159 3.833998 17 H 2.757524 2.160906 2.124712 5.705795 2.600277 18 H 4.593981 3.844329 5.766378 0.969356 5.940666 19 H 1.922011 3.176377 4.016598 5.946847 0.969209 20 H 4.950228 4.398375 1.876552 7.666246 4.529815 11 12 13 14 15 11 O 0.000000 12 O 2.253162 0.000000 13 H 7.467960 5.967258 0.000000 14 H 6.385059 5.109259 2.491229 0.000000 15 H 4.732614 3.954923 4.291259 4.952834 0.000000 16 H 2.673655 3.050223 5.887991 5.526733 2.399795 17 H 2.496060 3.182846 5.884007 4.824224 3.602586 18 H 6.934110 5.748692 3.523432 5.284582 2.292773 19 H 4.839734 4.106028 4.572860 2.301583 5.280682 20 H 0.975646 2.276985 7.992957 6.864501 5.392764 16 17 18 19 20 16 H 0.000000 17 H 1.755388 0.000000 18 H 4.684478 5.695001 0.000000 19 H 4.793833 3.541536 6.467434 0.000000 20 H 3.524129 3.413658 7.516098 5.280497 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583545 0.698334 0.312530 2 6 0 1.553639 1.631403 0.209549 3 6 0 1.047299 -1.036113 -0.363411 4 6 0 -1.380850 -0.523934 -0.883027 5 6 0 2.331586 -0.643852 0.025184 6 6 0 0.271610 1.234497 -0.173976 7 6 0 0.006192 -0.111362 -0.465071 8 6 0 -2.385592 -0.535407 0.260655 9 8 0 3.376479 -1.526554 0.136003 10 8 0 -0.776482 2.115334 -0.297828 11 8 0 -3.651152 -0.661633 -0.219177 12 8 0 -2.140690 -0.473486 1.442101 13 1 0 3.582290 0.998613 0.612286 14 1 0 1.751509 2.678473 0.431918 15 1 0 0.847825 -2.083366 -0.587303 16 1 0 -1.372554 -1.533472 -1.312941 17 1 0 -1.776786 0.139119 -1.659962 18 1 0 3.054851 -2.418753 -0.064466 19 1 0 -0.485643 2.993215 -0.007821 20 1 0 -4.231302 -0.684512 0.564907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7516912 0.5840260 0.4867199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19131 -19.17793 -19.17384 -19.13420 -10.31761 Alpha occ. eigenvalues -- -10.24325 -10.24317 -10.20509 -10.19869 -10.19239 Alpha occ. eigenvalues -- -10.19161 -10.18701 -1.09949 -1.05655 -1.05300 Alpha occ. eigenvalues -- -1.00961 -0.85207 -0.78832 -0.73488 -0.71756 Alpha occ. eigenvalues -- -0.63881 -0.61788 -0.57649 -0.55204 -0.53361 Alpha occ. eigenvalues -- -0.49021 -0.48614 -0.47173 -0.45004 -0.44063 Alpha occ. eigenvalues -- -0.43384 -0.41605 -0.40881 -0.39348 -0.39089 Alpha occ. eigenvalues -- -0.38116 -0.37312 -0.36247 -0.33800 -0.31364 Alpha occ. eigenvalues -- -0.30313 -0.27158 -0.24974 -0.20021 Alpha virt. eigenvalues -- -0.00511 0.01656 0.02643 0.06114 0.07589 Alpha virt. eigenvalues -- 0.07994 0.10111 0.11606 0.15223 0.17069 Alpha virt. eigenvalues -- 0.17729 0.18566 0.23178 0.24308 0.24931 Alpha virt. eigenvalues -- 0.26107 0.30307 0.32557 0.34539 0.35452 Alpha virt. eigenvalues -- 0.37004 0.38793 0.48571 0.50704 0.52396 Alpha virt. eigenvalues -- 0.52531 0.54306 0.54680 0.56566 0.58424 Alpha virt. eigenvalues -- 0.59211 0.60664 0.61504 0.62146 0.63533 Alpha virt. eigenvalues -- 0.65518 0.65909 0.67404 0.68809 0.71778 Alpha virt. eigenvalues -- 0.73869 0.74311 0.77524 0.78415 0.79692 Alpha virt. eigenvalues -- 0.81756 0.82777 0.84375 0.85292 0.87541 Alpha virt. eigenvalues -- 0.88129 0.89231 0.89858 0.91743 0.93725 Alpha virt. eigenvalues -- 0.94941 0.96159 0.96672 0.98031 0.99755 Alpha virt. eigenvalues -- 1.01608 1.03136 1.06381 1.07484 1.10595 Alpha virt. eigenvalues -- 1.12605 1.17003 1.19506 1.20638 1.23074 Alpha virt. eigenvalues -- 1.23889 1.26570 1.30274 1.33113 1.35099 Alpha virt. eigenvalues -- 1.38482 1.40796 1.42465 1.44893 1.45274 Alpha virt. eigenvalues -- 1.48331 1.51348 1.57755 1.64709 1.65675 Alpha virt. eigenvalues -- 1.70280 1.71858 1.72491 1.73703 1.76449 Alpha virt. eigenvalues -- 1.77524 1.78504 1.81709 1.82797 1.84813 Alpha virt. eigenvalues -- 1.86071 1.88059 1.89947 1.92045 1.92908 Alpha virt. eigenvalues -- 1.94401 1.96063 1.99251 1.99696 2.02100 Alpha virt. eigenvalues -- 2.04807 2.07028 2.08595 2.15180 2.17523 Alpha virt. eigenvalues -- 2.22212 2.28448 2.29877 2.31021 2.32637 Alpha virt. eigenvalues -- 2.34734 2.36043 2.42660 2.44746 2.45026 Alpha virt. eigenvalues -- 2.45967 2.50133 2.53140 2.54390 2.61352 Alpha virt. eigenvalues -- 2.64277 2.66630 2.69349 2.70924 2.73981 Alpha virt. eigenvalues -- 2.77376 2.83535 2.87293 2.91377 2.93829 Alpha virt. eigenvalues -- 2.99325 3.00952 3.12349 3.17747 3.42966 Alpha virt. eigenvalues -- 3.81967 3.94631 3.97411 4.09562 4.12581 Alpha virt. eigenvalues -- 4.16330 4.22751 4.31087 4.41213 4.48827 Alpha virt. eigenvalues -- 4.53964 4.83267 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.165436 2 C -0.190718 3 C -0.265493 4 C -0.451439 5 C 0.361495 6 C 0.307732 7 C 0.164613 8 C 0.589822 9 O -0.652297 10 O -0.656874 11 O -0.569236 12 O -0.452608 13 H 0.141705 14 H 0.121360 15 H 0.114855 16 H 0.180759 17 H 0.198616 18 H 0.406276 19 H 0.409558 20 H 0.407310 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023731 2 C -0.069358 3 C -0.150638 4 C -0.072065 5 C 0.361495 6 C 0.307732 7 C 0.164613 8 C 0.589822 9 O -0.246021 10 O -0.247316 11 O -0.161926 12 O -0.452608 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 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2250.6076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4607 Y= 0.0749 Z= -1.1454 Tot= 1.2368 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H8O4\MILO\16-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\homogentisic_acid_3825\\0,1\C,-1.32886 32087,-2.2824737226,-0.5333702903\C,0.0599815146,-2.2188402275,-0.4385 569148\C,-1.415448102,0.1295273683,-0.5311888295\C,0.693205478,1.52892 9523,-0.3779296377\C,-2.0733018838,-1.1029999486,-0.5798981985\C,0.712 3315332,-0.9860337032,-0.3851550504\C,-0.0249424236,0.2059616808,-0.43 09155941\C,1.2357261819,1.8748388929,1.0018038527\O,-3.4376653058,-1.2 13713019,-0.6773713402\O,2.0792202939,-0.8681878478,-0.2989221892\O,2. 0813778244,2.9365557702,0.9280165811\O,0.9616812803,1.3324579972,2.046 0017278\H,-1.843537936,-3.2369634246,-0.573024724\H,0.6400554676,-3.13 93288044,-0.4043460408\H,-1.9943512696,1.0516398117,-0.5663584927\H,0. 0234198538,2.3462979883,-0.673493526\H,1.5364885001,1.5529458482,-1.07 67359165\H,-3.8247533368,-0.3250115009,-0.6725078376\H,2.466136331,-1. 7521679233,-0.2081421462\H,2.3674951095,3.1122256212,1.8440744235\\Ver sion=IA64L-G03RevC.02\State=1-A\HF=-610.5600301\RMSD=4.799e-09\RMSF=5. 333e-05\Dipole=0.2030232,0.2281804,-0.3788171\PG=C01 [X(C8H8O4)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 16 minutes 18.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 16:49:07 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32179.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------- homogentisic_acid_3825 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.3288632087,-2.2824737226,-0.5333702903 C,0,0.0599815146,-2.2188402275,-0.4385569148 C,0,-1.415448102,0.1295273683,-0.5311888295 C,0,0.693205478,1.528929523,-0.3779296377 C,0,-2.0733018838,-1.1029999486,-0.5798981985 C,0,0.7123315332,-0.9860337032,-0.3851550504 C,0,-0.0249424236,0.2059616808,-0.4309155941 C,0,1.2357261819,1.8748388929,1.0018038527 O,0,-3.4376653058,-1.213713019,-0.6773713402 O,0,2.0792202939,-0.8681878478,-0.2989221892 O,0,2.0813778244,2.9365557702,0.9280165811 O,0,0.9616812803,1.3324579972,2.0460017278 H,0,-1.843537936,-3.2369634246,-0.573024724 H,0,0.6400554676,-3.1393288044,-0.4043460408 H,0,-1.9943512696,1.0516398117,-0.5663584927 H,0,0.0234198538,2.3462979883,-0.673493526 H,0,1.5364885001,1.5529458482,-1.0767359165 H,0,-3.8247533368,-0.3250115009,-0.6725078376 H,0,2.466136331,-1.7521679233,-0.2081421462 H,0,2.3674951095,3.1122256212,1.8440744235 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393531 0.000000 3 C 2.413556 2.774942 0.000000 4 C 4.317374 3.801372 2.535396 0.000000 5 C 1.395533 2.411633 1.397951 3.823795 0.000000 6 C 2.422643 1.395788 2.406917 2.515046 2.794881 7 C 2.811231 2.426301 1.396210 1.506250 2.435437 8 C 5.120266 4.496134 3.524898 1.522382 4.724296 9 O 2.368551 3.647033 2.432083 4.967479 1.372314 10 O 3.697324 2.433328 3.641715 2.770099 4.168636 11 O 6.403410 5.703654 4.715557 2.369373 5.987753 12 O 4.996747 4.426942 3.706710 2.446656 4.694457 13 H 1.085133 2.162878 3.393858 5.402487 2.146308 14 H 2.151160 1.088557 3.863496 4.668636 3.397023 15 H 3.400041 3.864280 1.089338 2.736105 2.156128 16 H 4.824296 4.571326 2.646633 1.097298 4.037655 17 H 4.818291 4.100453 3.322299 1.095460 4.509045 18 H 3.174978 4.328104 2.455876 4.892425 1.918704 19 H 3.845649 2.461799 4.325718 3.733325 4.600665 20 H 6.958311 6.241417 5.371129 3.201152 6.585169 6 7 8 9 10 6 C 0.000000 7 C 1.402327 0.000000 8 C 3.222140 2.535177 0.000000 9 O 4.166498 3.704442 5.848023 0.000000 10 O 1.374667 2.366161 3.150804 5.540635 0.000000 11 O 4.357226 3.706673 1.359343 7.089558 3.997682 12 O 3.368694 2.894398 1.208150 5.766628 3.404468 13 H 3.410931 3.896308 6.171910 2.577920 4.590671 14 H 2.154593 3.410850 5.241561 4.517781 2.690797 15 H 3.392798 2.147577 3.683774 2.688364 4.511235 16 H 3.414992 2.154582 2.120986 4.965159 3.833998 17 H 2.757524 2.160906 2.124712 5.705795 2.600277 18 H 4.593981 3.844329 5.766378 0.969356 5.940666 19 H 1.922011 3.176377 4.016598 5.946847 0.969209 20 H 4.950228 4.398375 1.876552 7.666246 4.529815 11 12 13 14 15 11 O 0.000000 12 O 2.253162 0.000000 13 H 7.467960 5.967258 0.000000 14 H 6.385059 5.109259 2.491229 0.000000 15 H 4.732614 3.954923 4.291259 4.952834 0.000000 16 H 2.673655 3.050223 5.887991 5.526733 2.399795 17 H 2.496060 3.182846 5.884007 4.824224 3.602586 18 H 6.934110 5.748692 3.523432 5.284582 2.292773 19 H 4.839734 4.106028 4.572860 2.301583 5.280682 20 H 0.975646 2.276985 7.992957 6.864501 5.392764 16 17 18 19 20 16 H 0.000000 17 H 1.755388 0.000000 18 H 4.684478 5.695001 0.000000 19 H 4.793833 3.541536 6.467434 0.000000 20 H 3.524129 3.413658 7.516098 5.280497 0.000000 Framework group C1[X(C8H8O4)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583545 0.698334 0.312530 2 6 0 1.553639 1.631403 0.209549 3 6 0 1.047299 -1.036113 -0.363411 4 6 0 -1.380850 -0.523934 -0.883027 5 6 0 2.331586 -0.643852 0.025184 6 6 0 0.271610 1.234497 -0.173976 7 6 0 0.006192 -0.111362 -0.465071 8 6 0 -2.385592 -0.535407 0.260655 9 8 0 3.376479 -1.526554 0.136003 10 8 0 -0.776482 2.115334 -0.297828 11 8 0 -3.651152 -0.661633 -0.219177 12 8 0 -2.140690 -0.473486 1.442101 13 1 0 3.582290 0.998613 0.612286 14 1 0 1.751509 2.678473 0.431918 15 1 0 0.847825 -2.083366 -0.587303 16 1 0 -1.372554 -1.533472 -1.312941 17 1 0 -1.776786 0.139119 -1.659962 18 1 0 3.054851 -2.418753 -0.064466 19 1 0 -0.485643 2.993215 -0.007821 20 1 0 -4.231302 -0.684512 0.564907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7516912 0.5840260 0.4867199 148 basis functions, 228 primitive gaussians, 148 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0953178005 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -606.577804817 A.U. after 12 cycles Convg = 0.7661D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 148 NOA= 44 NOB= 44 NVA= 104 NVB= 104 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 = 102.9009 Anisotropy = 125.4397 XX= 48.0741 YX= -10.9641 ZX= -36.4413 XY= -6.9494 YY= 86.3920 ZY= -18.2646 XZ= -37.0483 YZ= -18.2855 ZZ= 174.2368 Eigenvalues: 34.5733 87.6021 186.5274 2 C Isotropic = 103.3743 Anisotropy = 112.5071 XX= 101.8792 YX= -6.3728 ZX= -20.4409 XY= -7.9477 YY= 39.2318 ZY= -25.0497 XZ= -21.1025 YZ= -24.2751 ZZ= 169.0119 Eigenvalues: 32.9466 98.7972 178.3790 3 C Isotropic = 100.4771 Anisotropy = 96.1235 XX= 105.0765 YX= -6.9925 ZX= -15.1298 XY= -11.6902 YY= 38.3364 ZY= -24.0105 XZ= -12.5596 YZ= -21.0334 ZZ= 158.0183 Eigenvalues: 32.3379 104.5340 164.5594 4 C Isotropic = 171.2107 Anisotropy = 36.5864 XX= 192.2569 YX= 7.4430 ZX= -1.8969 XY= 8.3667 YY= 155.2314 ZY= 3.0138 XZ= -13.6590 YZ= 2.3426 ZZ= 166.1439 Eigenvalues: 152.2370 165.7935 195.6017 5 C Isotropic = 72.3061 Anisotropy = 115.9461 XX= 37.7123 YX= 34.1990 ZX= -22.4759 XY= 27.7329 YY= 37.0301 ZY= -11.5638 XZ= -23.6388 YZ= -9.0407 ZZ= 142.1758 Eigenvalues: 5.7834 61.5314 149.6035 6 C Isotropic = 73.2151 Anisotropy = 113.8735 XX= 40.9358 YX= 36.2485 ZX= -21.1900 XY= 30.2440 YY= 37.1831 ZY= -11.7510 XZ= -20.5480 YZ= -13.5870 ZZ= 141.5264 Eigenvalues: 5.5540 64.9605 149.1308 7 C Isotropic = 97.2940 Anisotropy = 130.1833 XX= 46.2276 YX= -9.2531 ZX= -36.6938 XY= -2.8810 YY= 73.3080 ZY= -18.7926 XZ= -33.6300 YZ= -19.2808 ZZ= 172.3464 Eigenvalues: 34.0420 73.7572 184.0829 8 C Isotropic = 52.0239 Anisotropy = 83.6413 XX= -36.6291 YX= -9.2262 ZX= 24.9125 XY= -8.6661 YY= 107.2243 ZY= 2.9089 XZ= 2.0417 YZ= -0.5122 ZZ= 85.4766 Eigenvalues: -38.6571 86.9441 107.7848 9 O Isotropic = 240.1525 Anisotropy = 40.2011 XX= 244.0842 YX= -26.0189 ZX= -6.6292 XY= -36.1983 YY= 224.6035 ZY= -13.5498 XZ= -12.1454 YZ= -10.7706 ZZ= 251.7699 Eigenvalues: 197.4072 256.0971 266.9532 10 O Isotropic = 239.9571 Anisotropy = 42.0618 XX= 235.9421 YX= -13.2902 ZX= -8.8291 XY= -35.0007 YY= 226.2637 ZY= -17.2505 XZ= -1.1408 YZ= -20.2631 ZZ= 257.6655 Eigenvalues: 200.8656 251.0073 267.9983 11 O Isotropic = 159.3255 Anisotropy = 186.4643 XX= 264.5533 YX= 5.8784 ZX= 0.3921 XY= 15.1141 YY= 185.8116 ZY= -8.8841 XZ= 135.5225 YZ= 5.9208 ZZ= 27.6115 Eigenvalues: 9.4074 184.9341 283.6350 12 O Isotropic = -71.7717 Anisotropy = 552.0901 XX= -233.8230 YX= -42.1079 ZX= -73.5823 XY= -46.2098 YY= 291.2872 ZY= -39.5554 XZ= -41.2217 YZ= -24.5777 ZZ= -272.7794 Eigenvalues: -318.3344 -193.2691 296.2884 13 H Isotropic = 25.2533 Anisotropy = 3.7060 XX= 27.0136 YX= 0.0416 ZX= 1.4134 XY= 0.4348 YY= 26.9150 ZY= 1.0803 XZ= 1.3899 YZ= 0.9994 ZZ= 21.8311 Eigenvalues: 21.3142 26.7217 27.7239 14 H Isotropic = 25.7305 Anisotropy = 3.8579 XX= 27.5456 YX= 0.3372 ZX= 1.3209 XY= 0.5765 YY= 27.2308 ZY= 0.9935 XZ= 1.2691 YZ= 0.8618 ZZ= 22.4152 Eigenvalues: 21.9842 26.9050 28.3025 15 H Isotropic = 25.8691 Anisotropy = 5.5357 XX= 28.9155 YX= -1.3531 ZX= 1.2979 XY= -1.2188 YY= 26.4323 ZY= 0.6817 XZ= 1.2310 YZ= 1.0829 ZZ= 22.2595 Eigenvalues: 21.7590 26.2888 29.5596 16 H Isotropic = 28.9678 Anisotropy = 7.2593 XX= 29.5937 YX= 0.9345 ZX= 0.4285 XY= -0.2223 YY= 30.9836 ZY= 4.1234 XZ= 0.6735 YZ= 4.8826 ZZ= 26.3262 Eigenvalues: 23.5718 29.5244 33.8074 17 H Isotropic = 28.0822 Anisotropy = 7.5217 XX= 28.8650 YX= -0.4306 ZX= 2.7977 XY= 0.4804 YY= 26.6404 ZY= -2.4183 XZ= 4.6967 YZ= -2.8017 ZZ= 28.7411 Eigenvalues: 23.6886 27.4613 33.0967 18 H Isotropic = 28.9867 Anisotropy = 13.5787 XX= 27.1004 YX= -0.3231 ZX= 1.2520 XY= -0.1939 YY= 37.7235 ZY= 2.3388 XZ= 1.3234 YZ= 2.1387 ZZ= 22.1363 Eigenvalues: 21.5134 27.4076 38.0392 19 H Isotropic = 28.7466 Anisotropy = 15.4908 XX= 26.0423 YX= 0.4602 ZX= 1.2984 XY= 0.8674 YY= 38.1784 ZY= 3.6930 XZ= 1.3628 YZ= 3.8076 ZZ= 22.0191 Eigenvalues: 20.9273 26.2387 39.0738 20 H Isotropic = 26.7524 Anisotropy = 13.8258 XX= 33.0305 YX= 0.6611 ZX= -7.9893 XY= 0.9582 YY= 25.2368 ZY= -0.9286 XZ= -4.5791 YZ= -0.3878 ZZ= 21.9899 Eigenvalues: 19.1340 25.1535 35.9696 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15491 -19.14525 -19.14025 -19.10246 -10.30468 Alpha occ. eigenvalues -- -10.23881 -10.23841 -10.19555 -10.19446 -10.18683 Alpha occ. eigenvalues -- -10.18625 -10.18105 -1.13942 -1.08986 -1.08668 Alpha occ. eigenvalues -- -1.04775 -0.88845 -0.81826 -0.76390 -0.74478 Alpha occ. eigenvalues -- -0.66369 -0.63848 -0.59677 -0.57138 -0.55474 Alpha occ. eigenvalues -- -0.50977 -0.50297 -0.47437 -0.46783 -0.45789 Alpha occ. eigenvalues -- -0.44612 -0.43355 -0.42582 -0.40361 -0.39650 Alpha occ. eigenvalues -- -0.38568 -0.37884 -0.36721 -0.34608 -0.31332 Alpha occ. eigenvalues -- -0.31018 -0.27600 -0.26340 -0.20753 Alpha virt. eigenvalues -- 0.00153 0.03121 0.03569 0.09792 0.11587 Alpha virt. eigenvalues -- 0.11998 0.13083 0.14712 0.17361 0.19432 Alpha virt. eigenvalues -- 0.20916 0.21786 0.25707 0.26966 0.27681 Alpha virt. eigenvalues -- 0.28400 0.33857 0.36826 0.38093 0.39429 Alpha virt. eigenvalues -- 0.41735 0.45493 0.60791 0.62094 0.67951 Alpha virt. eigenvalues -- 0.70324 0.70456 0.73012 0.73933 0.77096 Alpha virt. eigenvalues -- 0.77954 0.78126 0.80009 0.81116 0.83076 Alpha virt. eigenvalues -- 0.84406 0.84557 0.86616 0.87752 0.92918 Alpha virt. eigenvalues -- 0.93420 0.98716 0.99226 1.00176 1.01203 Alpha virt. eigenvalues -- 1.01784 1.03752 1.08100 1.11582 1.14123 Alpha virt. eigenvalues -- 1.18195 1.22549 1.24097 1.30621 1.34903 Alpha virt. eigenvalues -- 1.40315 1.43832 1.46039 1.49490 1.50372 Alpha virt. eigenvalues -- 1.51141 1.52395 1.55694 1.61128 1.64071 Alpha virt. eigenvalues -- 1.65546 1.68379 1.69693 1.71722 1.74049 Alpha virt. eigenvalues -- 1.76623 1.81636 1.88666 1.94444 2.04806 Alpha virt. eigenvalues -- 2.06226 2.06640 2.08314 2.10710 2.12361 Alpha virt. eigenvalues -- 2.14335 2.21165 2.24085 2.25773 2.30048 Alpha virt. eigenvalues -- 2.36271 2.40746 2.41817 2.42210 2.51998 Alpha virt. eigenvalues -- 2.57425 2.61018 2.64627 2.73615 2.77733 Alpha virt. eigenvalues -- 2.78212 2.78607 2.80985 2.82706 2.86808 Alpha virt. eigenvalues -- 3.15286 3.35697 3.41963 3.53916 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.133178 2 C -0.154511 3 C -0.136212 4 C -0.399491 5 C 0.255341 6 C 0.284049 7 C -0.046198 8 C 0.655845 9 O -0.515082 10 O -0.516057 11 O -0.476139 12 O -0.486845 13 H 0.165467 14 H 0.139479 15 H 0.129162 16 H 0.197643 17 H 0.222221 18 H 0.265102 19 H 0.269287 20 H 0.280118 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032288 2 C -0.015032 3 C -0.007050 4 C 0.020373 5 C 0.255341 6 C 0.284049 7 C -0.046198 8 C 0.655845 9 O -0.249980 10 O -0.246769 11 O -0.196021 12 O -0.486845 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 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2250.4912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5557 Y= 0.0471 Z= -1.0031 Tot= 1.1478 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H8O4\MILO\16-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\homogentisic_acid_3825\ \0,1\C,0,-1.3288632087,-2.2824737226,-0.5333702903\C,0,0.0599815146,-2 .2188402275,-0.4385569148\C,0,-1.415448102,0.1295273683,-0.5311888295\ C,0,0.693205478,1.528929523,-0.3779296377\C,0,-2.0733018838,-1.1029999 486,-0.5798981985\C,0,0.7123315332,-0.9860337032,-0.3851550504\C,0,-0. 0249424236,0.2059616808,-0.4309155941\C,0,1.2357261819,1.8748388929,1. 0018038527\O,0,-3.4376653058,-1.213713019,-0.6773713402\O,0,2.07922029 39,-0.8681878478,-0.2989221892\O,0,2.0813778244,2.9365557702,0.9280165 811\O,0,0.9616812803,1.3324579972,2.0460017278\H,0,-1.843537936,-3.236 9634246,-0.573024724\H,0,0.6400554676,-3.1393288044,-0.4043460408\H,0, -1.9943512696,1.0516398117,-0.5663584927\H,0,0.0234198538,2.3462979883 ,-0.673493526\H,0,1.5364885001,1.5529458482,-1.0767359165\H,0,-3.82475 33368,-0.3250115009,-0.6725078376\H,0,2.466136331,-1.7521679233,-0.208 1421462\H,0,2.3674951095,3.1122256212,1.8440744235\\Version=IA64L-G03R evC.02\State=1-A\HF=-606.5778048\RMSD=7.661e-09\Dipole=0.2140569,0.244 4971,-0.3135422\PG=C01 [X(C8H8O4)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 50.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 16:50:00 2007.