Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-941.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 942. 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) --------------------------------- ---------------------- homovanillic_acid_7908 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.167 2.3599 0.7774 C -0.1642 -1.7166 -0.6282 C 1.2413 -1.73 -0.6291 C -0.1468 0.7117 -0.6131 C -2.3637 -0.4781 -0.5235 C -0.8788 -0.497 -0.6186 C 1.9594 -0.5203 -0.5908 C 1.2623 0.7065 -0.5519 C -2.8698 -0.4622 0.838 O 3.2176 -0.537 -0.5692 O -4.078 -0.455 1.0398 O -2.1562 -0.4543 1.832 O 1.8776 1.8064 -0.4062 H 2.6948 3.2975 0.6086 H 1.2616 2.5787 1.3504 H 2.8126 1.7113 1.3761 H -0.6628 -2.6107 -0.6189 H 1.7367 -2.6263 -0.6396 H -0.6399 1.6093 -0.6186 H -2.7599 0.3947 -1.0504 H -2.7791 -1.3465 -1.0419 H 3.662 -1.2962 -0.5844 H -4.3937 -0.4457 1.8622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,13) 1.3383 estimate D2E/DX2 ! ! R2 R(1,14) 1.0891 estimate D2E/DX2 ! ! R3 R(1,15) 1.0936 estimate D2E/DX2 ! ! R4 R(1,16) 1.0936 estimate D2E/DX2 ! ! R5 R(2,3) 1.4056 estimate D2E/DX2 ! ! R6 R(2,6) 1.4136 estimate D2E/DX2 ! ! R7 R(2,17) 1.0238 estimate D2E/DX2 ! ! R8 R(3,7) 1.4073 estimate D2E/DX2 ! ! R9 R(3,18) 1.0242 estimate D2E/DX2 ! ! R10 R(4,6) 1.4131 estimate D2E/DX2 ! ! R11 R(4,8) 1.4104 estimate D2E/DX2 ! ! R12 R(4,19) 1.0241 estimate D2E/DX2 ! ! R13 R(5,6) 1.4881 estimate D2E/DX2 ! ! R14 R(5,9) 1.4526 estimate D2E/DX2 ! ! R15 R(5,20) 1.0938 estimate D2E/DX2 ! ! R16 R(5,21) 1.0934 estimate D2E/DX2 ! ! R17 R(7,8) 1.4116 estimate D2E/DX2 ! ! R18 R(7,10) 1.2585 estimate D2E/DX2 ! ! R19 R(8,13) 1.2687 estimate D2E/DX2 ! ! R20 R(9,11) 1.225 estimate D2E/DX2 ! ! R21 R(9,12) 1.2237 estimate D2E/DX2 ! ! R22 R(10,22) 0.8798 estimate D2E/DX2 ! ! R23 R(11,23) 0.881 estimate D2E/DX2 ! ! A1 A(13,1,14) 108.8913 estimate D2E/DX2 ! ! A2 A(13,1,15) 111.5376 estimate D2E/DX2 ! ! A3 A(13,1,16) 111.503 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.0704 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.0198 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.6976 estimate D2E/DX2 ! ! A7 A(3,2,6) 120.913 estimate D2E/DX2 ! ! A8 A(3,2,17) 118.5993 estimate D2E/DX2 ! ! A9 A(6,2,17) 120.4799 estimate D2E/DX2 ! ! A10 A(2,3,7) 120.1344 estimate D2E/DX2 ! ! A11 A(2,3,18) 119.4751 estimate D2E/DX2 ! ! A12 A(7,3,18) 120.38 estimate D2E/DX2 ! ! A13 A(6,4,8) 120.9667 estimate D2E/DX2 ! ! A14 A(6,4,19) 120.016 estimate D2E/DX2 ! ! A15 A(8,4,19) 118.9787 estimate D2E/DX2 ! ! A16 A(6,5,9) 114.0608 estimate D2E/DX2 ! ! A17 A(6,5,20) 109.926 estimate D2E/DX2 ! ! A18 A(6,5,21) 109.7999 estimate D2E/DX2 ! ! A19 A(9,5,20) 108.4555 estimate D2E/DX2 ! ! A20 A(9,5,21) 108.7066 estimate D2E/DX2 ! ! A21 A(20,5,21) 105.531 estimate D2E/DX2 ! ! A22 A(2,6,4) 118.434 estimate D2E/DX2 ! ! A23 A(2,6,5) 121.0541 estimate D2E/DX2 ! ! A24 A(4,6,5) 120.3846 estimate D2E/DX2 ! ! A25 A(3,7,8) 119.7244 estimate D2E/DX2 ! ! A26 A(3,7,10) 119.9475 estimate D2E/DX2 ! ! A27 A(8,7,10) 120.3177 estimate D2E/DX2 ! ! A28 A(4,8,7) 119.6955 estimate D2E/DX2 ! ! A29 A(4,8,13) 119.0984 estimate D2E/DX2 ! ! A30 A(7,8,13) 121.1399 estimate D2E/DX2 ! ! A31 A(5,9,11) 119.8753 estimate D2E/DX2 ! ! A32 A(5,9,12) 123.9357 estimate D2E/DX2 ! ! A33 A(11,9,12) 116.189 estimate D2E/DX2 ! ! A34 A(7,10,22) 121.0731 estimate D2E/DX2 ! ! A35 A(9,11,23) 120.4846 estimate D2E/DX2 ! ! A36 A(1,13,8) 124.4025 estimate D2E/DX2 ! ! D1 D(14,1,13,8) -179.9008 estimate D2E/DX2 ! ! D2 D(15,1,13,8) -60.7235 estimate D2E/DX2 ! ! D3 D(16,1,13,8) 61.0057 estimate D2E/DX2 ! ! D4 D(6,2,3,7) 1.393 estimate D2E/DX2 ! ! D5 D(6,2,3,18) -179.7775 estimate D2E/DX2 ! ! D6 D(17,2,3,7) -177.6026 estimate D2E/DX2 ! ! D7 D(17,2,3,18) 1.2268 estimate D2E/DX2 ! ! D8 D(3,2,6,4) 0.1473 estimate D2E/DX2 ! ! D9 D(3,2,6,5) -175.7663 estimate D2E/DX2 ! ! D10 D(17,2,6,4) 179.1241 estimate D2E/DX2 ! ! D11 D(17,2,6,5) 3.2104 estimate D2E/DX2 ! ! D12 D(2,3,7,8) -0.0197 estimate D2E/DX2 ! ! D13 D(2,3,7,10) 178.8154 estimate D2E/DX2 ! ! D14 D(18,3,7,8) -178.8384 estimate D2E/DX2 ! ! D15 D(18,3,7,10) -0.0034 estimate D2E/DX2 ! ! D16 D(8,4,6,2) -3.0884 estimate D2E/DX2 ! ! D17 D(8,4,6,5) 172.8536 estimate D2E/DX2 ! ! D18 D(19,4,6,2) 179.194 estimate D2E/DX2 ! ! D19 D(19,4,6,5) -4.864 estimate D2E/DX2 ! ! D20 D(6,4,8,7) 4.4733 estimate D2E/DX2 ! ! D21 D(6,4,8,13) -172.6026 estimate D2E/DX2 ! ! D22 D(19,4,8,7) -177.7859 estimate D2E/DX2 ! ! D23 D(19,4,8,13) 5.1383 estimate D2E/DX2 ! ! D24 D(9,5,6,2) 88.654 estimate D2E/DX2 ! ! D25 D(9,5,6,4) -87.1803 estimate D2E/DX2 ! ! D26 D(20,5,6,2) -149.298 estimate D2E/DX2 ! ! D27 D(20,5,6,4) 34.8676 estimate D2E/DX2 ! ! D28 D(21,5,6,2) -33.6262 estimate D2E/DX2 ! ! D29 D(21,5,6,4) 150.5395 estimate D2E/DX2 ! ! D30 D(6,5,9,11) -179.5111 estimate D2E/DX2 ! ! D31 D(6,5,9,12) 0.5408 estimate D2E/DX2 ! ! D32 D(20,5,9,11) 57.636 estimate D2E/DX2 ! ! D33 D(20,5,9,12) -122.312 estimate D2E/DX2 ! ! D34 D(21,5,9,11) -56.6333 estimate D2E/DX2 ! ! D35 D(21,5,9,12) 123.4186 estimate D2E/DX2 ! ! D36 D(3,7,8,4) -2.8721 estimate D2E/DX2 ! ! D37 D(3,7,8,13) 174.1426 estimate D2E/DX2 ! ! D38 D(10,7,8,4) 178.2972 estimate D2E/DX2 ! ! D39 D(10,7,8,13) -4.6881 estimate D2E/DX2 ! ! D40 D(3,7,10,22) 0.5155 estimate D2E/DX2 ! ! D41 D(8,7,10,22) 179.3436 estimate D2E/DX2 ! ! D42 D(4,8,13,1) 88.2612 estimate D2E/DX2 ! ! D43 D(7,8,13,1) -88.771 estimate D2E/DX2 ! ! D44 D(5,9,11,23) 179.9738 estimate D2E/DX2 ! ! D45 D(12,9,11,23) -0.0742 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 114 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.901842 0.000000 3 C 4.422945 1.405564 0.000000 4 C 3.162866 2.428409 2.808732 0.000000 5 C 5.502166 2.526390 3.817647 2.517598 0.000000 6 C 4.403134 1.413566 2.452595 1.413085 1.488062 7 C 3.195406 2.437665 1.407305 2.440164 4.323830 8 C 2.306350 2.812852 2.437813 1.410438 3.814703 9 C 5.773844 3.323181 4.545420 3.301282 1.452609 10 O 3.362904 3.582109 2.309242 3.588923 5.581798 11 O 6.855111 4.437532 5.718899 4.421267 2.320186 12 O 5.265165 3.407939 4.384909 3.372797 2.364742 13 O 1.338291 4.077960 3.600095 2.310708 4.818851 14 H 1.089110 5.902945 5.377762 4.031576 6.412895 15 H 1.093596 4.939369 4.741701 3.053623 5.098856 16 H 1.093583 4.962767 4.281630 3.703264 5.932625 17 H 5.887638 1.023769 2.097935 3.362236 2.729495 18 H 5.201465 2.107393 1.024151 3.832821 4.630499 19 H 3.223493 3.359761 3.832747 1.024140 2.708832 20 H 5.610455 3.372462 4.549884 2.668335 1.093791 21 H 6.442915 2.673167 4.059691 3.368837 1.093350 22 H 4.178109 3.849475 2.459668 4.305745 6.081287 23 H 7.217407 5.070103 6.293586 5.050034 3.132653 6 7 8 9 10 6 C 0.000000 7 C 2.838432 0.000000 8 C 2.457065 1.411559 0.000000 9 C 2.467180 5.036469 4.513528 0.000000 10 O 4.096893 1.258496 2.317281 6.248379 0.000000 11 O 3.603739 6.254064 5.692222 1.224958 7.471371 12 O 2.763877 4.776241 4.326266 1.223652 5.886453 13 O 3.598403 2.335445 1.268701 5.406698 2.704384 14 H 5.354892 4.068780 3.179952 6.719579 4.045235 15 H 4.232990 3.722766 2.669060 5.155395 4.149504 16 H 4.741503 3.094622 2.670250 6.107645 3.000512 17 H 2.124708 3.353579 3.835924 3.407266 4.400023 18 H 3.372714 2.118304 3.367537 5.299667 2.561873 19 H 2.119805 3.360406 2.106623 3.374204 4.414674 20 H 2.126057 4.829104 4.064949 2.076634 6.068783 21 H 2.124141 4.831095 4.559367 2.079480 6.069526 22 H 4.610722 1.871071 3.125768 6.736705 0.879834 23 H 4.302502 6.810628 6.256659 1.836172 7.990740 11 12 13 14 15 11 O 0.000000 12 O 2.078677 0.000000 13 O 6.532535 5.137300 0.000000 14 H 7.754870 6.253392 1.980155 0.000000 15 H 6.149076 4.594821 2.015328 1.766636 0.000000 16 H 7.230928 5.439360 2.014910 1.766059 1.777258 17 H 4.365996 3.589877 5.099965 6.905582 5.874634 18 H 6.430059 5.097162 4.441076 6.129222 5.592660 19 H 4.339603 3.544439 2.534121 3.933988 2.903859 20 H 2.613104 3.064879 4.890225 6.397834 5.167800 21 H 2.610630 3.073000 5.659483 7.365763 6.120257 22 H 7.953191 6.356039 3.583569 4.843635 4.951790 23 H 0.880962 2.237720 7.038949 8.113562 6.433611 16 17 18 19 20 16 H 0.000000 17 H 5.893905 0.000000 18 H 4.902589 2.399640 0.000000 19 H 3.988607 4.220062 4.856848 0.000000 20 H 6.218850 3.690047 5.432735 2.481150 0.000000 21 H 6.816449 2.501171 4.710858 3.673161 1.741327 22 H 3.689186 4.520287 2.340725 5.191285 6.657109 23 H 7.537884 4.976213 6.971070 4.946555 3.443663 21 22 23 21 H 0.000000 22 H 6.457523 0.000000 23 H 3.442698 8.461885 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498020 2.245048 0.421263 2 6 0 -0.303497 -1.751208 -0.036448 3 6 0 1.047644 -1.931748 0.306241 4 6 0 0.193662 0.485064 -0.842111 5 6 0 -2.194406 -0.310527 -0.891750 6 6 0 -0.750818 -0.540898 -0.613702 7 6 0 1.972991 -0.890919 0.103965 8 6 0 1.538646 0.334898 -0.444868 9 6 0 -2.925415 0.274607 0.218798 10 8 0 3.177532 -1.048470 0.432708 11 8 0 -4.124177 0.501143 0.108471 12 8 0 -2.416715 0.569018 1.292050 13 8 0 2.323677 1.327286 -0.537039 14 1 0 3.223484 2.980839 0.077065 15 1 0 1.565713 2.769034 0.649722 16 1 0 2.882251 1.795872 1.341334 17 1 0 -0.963277 -2.510246 0.155007 18 1 0 1.348340 -2.818956 0.720160 19 1 0 -0.101661 1.367198 -1.270465 20 1 0 -2.306845 0.341898 -1.762427 21 1 0 -2.673308 -1.253566 -1.168778 22 1 0 3.457239 -1.805290 0.783555 23 1 0 -4.575423 0.855501 0.776978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5247422 0.4641642 0.3968654 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.1137828978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.772182469 A.U. after 15 cycles Convg = 0.7701D-08 -V/T = 2.0063 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18980 -19.17367 -19.15205 -19.09789 -10.30010 Alpha occ. eigenvalues -- -10.23801 -10.22588 -10.22386 -10.19487 -10.18155 Alpha occ. eigenvalues -- -10.17191 -10.17029 -10.16924 -1.15810 -1.11694 Alpha occ. eigenvalues -- -1.09163 -0.98809 -0.84048 -0.79240 -0.75737 Alpha occ. eigenvalues -- -0.73161 -0.69406 -0.67971 -0.63368 -0.59161 Alpha occ. eigenvalues -- -0.56111 -0.52242 -0.50567 -0.49680 -0.47862 Alpha occ. eigenvalues -- -0.47667 -0.46893 -0.45160 -0.43973 -0.43058 Alpha occ. eigenvalues -- -0.42106 -0.40458 -0.37584 -0.36662 -0.35595 Alpha occ. eigenvalues -- -0.35051 -0.33296 -0.30728 -0.29411 -0.26003 Alpha occ. eigenvalues -- -0.24424 -0.22559 -0.19432 Alpha virt. eigenvalues -- 0.00702 0.02539 0.03558 0.08411 0.09803 Alpha virt. eigenvalues -- 0.10607 0.12550 0.14475 0.15525 0.16210 Alpha virt. eigenvalues -- 0.17430 0.18171 0.19760 0.20240 0.20892 Alpha virt. eigenvalues -- 0.24946 0.28099 0.30195 0.32000 0.33325 Alpha virt. eigenvalues -- 0.34002 0.36108 0.38391 0.39944 0.42210 Alpha virt. eigenvalues -- 0.48648 0.50002 0.51542 0.52774 0.54750 Alpha virt. eigenvalues -- 0.55578 0.56574 0.58080 0.58897 0.59200 Alpha virt. eigenvalues -- 0.59899 0.61768 0.63114 0.63392 0.65376 Alpha virt. eigenvalues -- 0.65691 0.67283 0.69111 0.69952 0.71009 Alpha virt. eigenvalues -- 0.72431 0.76593 0.77438 0.80336 0.81902 Alpha virt. eigenvalues -- 0.84814 0.85421 0.86763 0.87182 0.88093 Alpha virt. eigenvalues -- 0.89237 0.89922 0.91000 0.91719 0.93192 Alpha virt. eigenvalues -- 0.93331 0.94018 0.94416 0.95298 0.98458 Alpha virt. eigenvalues -- 0.99914 1.01192 1.02561 1.04064 1.05188 Alpha virt. eigenvalues -- 1.09208 1.12304 1.13596 1.13799 1.16472 Alpha virt. eigenvalues -- 1.17878 1.22592 1.24031 1.26806 1.30025 Alpha virt. eigenvalues -- 1.35481 1.36916 1.40494 1.41704 1.42776 Alpha virt. eigenvalues -- 1.43019 1.44440 1.45384 1.49439 1.50083 Alpha virt. eigenvalues -- 1.51864 1.57924 1.60381 1.61459 1.66470 Alpha virt. eigenvalues -- 1.71581 1.72892 1.74407 1.76287 1.78741 Alpha virt. eigenvalues -- 1.80730 1.82165 1.84901 1.86438 1.87580 Alpha virt. eigenvalues -- 1.89868 1.92549 1.95108 1.96176 1.99362 Alpha virt. eigenvalues -- 2.00296 2.01363 2.02973 2.06912 2.07439 Alpha virt. eigenvalues -- 2.09212 2.10905 2.12441 2.14777 2.16656 Alpha virt. eigenvalues -- 2.17273 2.19223 2.22223 2.22997 2.26989 Alpha virt. eigenvalues -- 2.30256 2.32719 2.35907 2.40308 2.42116 Alpha virt. eigenvalues -- 2.47237 2.48142 2.53442 2.57411 2.58638 Alpha virt. eigenvalues -- 2.59215 2.64692 2.65167 2.68345 2.70506 Alpha virt. eigenvalues -- 2.77067 2.79063 2.84591 2.86359 2.90939 Alpha virt. eigenvalues -- 2.93509 2.95443 2.98340 3.00242 3.07743 Alpha virt. eigenvalues -- 3.09969 3.22419 3.32678 3.45727 3.90283 Alpha virt. eigenvalues -- 3.92778 4.11102 4.13397 4.17446 4.21069 Alpha virt. eigenvalues -- 4.23582 4.27849 4.38058 4.41805 4.55491 Alpha virt. eigenvalues -- 4.63574 4.99734 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.204499 2 C -0.161769 3 C -0.213577 4 C -0.216916 5 C -0.491843 6 C 0.204113 7 C 0.292930 8 C 0.307705 9 C 0.542768 10 O -0.580414 11 O -0.474544 12 O -0.496958 13 O -0.447629 14 H 0.154175 15 H 0.134125 16 H 0.136971 17 H 0.109836 18 H 0.107738 19 H 0.113279 20 H 0.180842 21 H 0.179306 22 H 0.412043 23 H 0.412318 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220772 2 C -0.051932 3 C -0.105840 4 C -0.103636 5 C -0.131696 6 C 0.204113 7 C 0.292930 8 C 0.307705 9 C 0.542768 10 O -0.168371 11 O -0.062226 12 O -0.496958 13 O -0.447629 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 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2767.8467 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6063 Y= -1.0182 Z= 0.0947 Tot= 1.1888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.149793092 RMS 0.029955499 Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00924 0.01393 0.01525 0.01923 0.01935 Eigenvalues --- 0.01948 0.01962 0.01973 0.01987 0.02004 Eigenvalues --- 0.02220 0.02261 0.02508 0.03429 0.03564 Eigenvalues --- 0.04007 0.05059 0.06685 0.10452 0.10455 Eigenvalues --- 0.10763 0.13533 0.15988 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21965 0.22368 0.23439 0.24573 0.24932 Eigenvalues --- 0.24966 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.33663 0.34378 0.34400 0.34402 0.34428 Eigenvalues --- 0.34916 0.37905 0.40316 0.40401 0.43567 Eigenvalues --- 0.43682 0.43684 0.43710 0.43742 0.44164 Eigenvalues --- 0.44493 0.57590 0.76644 0.76693 0.77018 Eigenvalues --- 0.80175 0.93220 0.937831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=7.256D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.765D-01. Angle between NR and scaled steps= 37.32 degrees. Angle between quadratic step and forces= 14.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04350614 RMS(Int)= 0.00076238 Iteration 2 RMS(Cart)= 0.00123105 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 0.06263 0.00000 0.06575 0.06575 2.59476 R2 2.05812 0.00369 0.00000 0.00508 0.00508 2.06320 R3 2.06660 0.00658 0.00000 0.00913 0.00913 2.07573 R4 2.06657 0.00605 0.00000 0.00840 0.00840 2.07497 R5 2.65613 -0.00896 0.00000 -0.01096 -0.01097 2.64516 R6 2.67125 -0.01507 0.00000 -0.01898 -0.01898 2.65227 R7 1.93464 0.05208 0.00000 0.06399 0.06399 1.99863 R8 2.65942 -0.00003 0.00000 0.00028 0.00027 2.65970 R9 1.93536 0.05219 0.00000 0.06416 0.06416 1.99953 R10 2.67034 -0.01103 0.00000 -0.01390 -0.01390 2.65644 R11 2.66534 -0.00646 0.00000 -0.00784 -0.00783 2.65751 R12 1.93534 0.05123 0.00000 0.06298 0.06298 1.99833 R13 2.81203 0.01548 0.00000 0.02171 0.02171 2.83374 R14 2.74503 0.04165 0.00000 0.05513 0.05513 2.80016 R15 2.06696 0.00429 0.00000 0.00595 0.00595 2.07292 R16 2.06613 0.00449 0.00000 0.00623 0.00623 2.07236 R17 2.66746 0.00206 0.00000 0.00293 0.00294 2.67040 R18 2.37821 0.11149 0.00000 0.09462 0.09462 2.47284 R19 2.39750 0.10510 0.00000 0.09192 0.09192 2.48941 R20 2.31484 0.14979 0.00000 0.11446 0.11446 2.42929 R21 2.31237 0.01972 0.00000 0.01500 0.01500 2.32737 R22 1.66264 0.11305 0.00000 0.09859 0.09859 1.76123 R23 1.66478 0.11472 0.00000 0.10037 0.10037 1.76515 A1 1.90051 -0.00293 0.00000 -0.00549 -0.00548 1.89503 A2 1.94670 0.00265 0.00000 0.00494 0.00494 1.95163 A3 1.94609 0.00380 0.00000 0.00709 0.00709 1.95318 A4 1.88618 0.00004 0.00000 0.00005 0.00006 1.88624 A5 1.88530 -0.00041 0.00000 -0.00077 -0.00076 1.88454 A6 1.89713 -0.00333 0.00000 -0.00616 -0.00618 1.89095 A7 2.11033 -0.00047 0.00000 -0.00158 -0.00159 2.10874 A8 2.06995 0.00211 0.00000 0.00430 0.00430 2.07425 A9 2.10277 -0.00164 0.00000 -0.00269 -0.00269 2.10009 A10 2.09674 0.00449 0.00000 0.00773 0.00772 2.10446 A11 2.08523 -0.00006 0.00000 0.00021 0.00022 2.08545 A12 2.10103 -0.00442 0.00000 -0.00791 -0.00791 2.09312 A13 2.11127 0.00632 0.00000 0.01015 0.01016 2.12143 A14 2.09468 -0.00075 0.00000 -0.00056 -0.00057 2.09410 A15 2.07657 -0.00551 0.00000 -0.00943 -0.00944 2.06713 A16 1.99074 0.00233 0.00000 0.00417 0.00417 1.99490 A17 1.91857 0.00108 0.00000 0.00253 0.00253 1.92110 A18 1.91637 0.00151 0.00000 0.00340 0.00340 1.91977 A19 1.89291 -0.00176 0.00000 -0.00339 -0.00340 1.88951 A20 1.89729 -0.00212 0.00000 -0.00407 -0.00408 1.89321 A21 1.84186 -0.00140 0.00000 -0.00336 -0.00337 1.83849 A22 2.06706 0.00025 0.00000 -0.00067 -0.00067 2.06639 A23 2.11279 -0.00099 0.00000 -0.00101 -0.00101 2.11178 A24 2.10111 0.00082 0.00000 0.00188 0.00187 2.10298 A25 2.08959 -0.00582 0.00000 -0.00846 -0.00846 2.08112 A26 2.09348 0.01853 0.00000 0.02916 0.02916 2.12264 A27 2.09994 -0.01269 0.00000 -0.02066 -0.02066 2.07928 A28 2.08908 -0.00466 0.00000 -0.00690 -0.00689 2.08219 A29 2.07866 0.01012 0.00000 0.01594 0.01593 2.09459 A30 2.11429 -0.00534 0.00000 -0.00875 -0.00876 2.10553 A31 2.09222 -0.03920 0.00000 -0.06257 -0.06257 2.02964 A32 2.16309 -0.00630 0.00000 -0.01006 -0.01006 2.15302 A33 2.02788 0.04551 0.00000 0.07264 0.07264 2.10052 A34 2.11312 -0.02333 0.00000 -0.04349 -0.04349 2.06964 A35 2.10285 -0.03272 0.00000 -0.06099 -0.06099 2.04187 A36 2.17123 -0.01695 0.00000 -0.02705 -0.02705 2.14418 D1 -3.13986 0.00030 0.00000 0.00072 0.00072 -3.13914 D2 -1.05983 0.00009 0.00000 0.00028 0.00027 -1.05956 D3 1.06475 0.00036 0.00000 0.00086 0.00087 1.06563 D4 0.02431 -0.00034 0.00000 -0.00081 -0.00080 0.02351 D5 -3.13771 0.00028 0.00000 0.00066 0.00066 -3.13705 D6 -3.09975 -0.00100 0.00000 -0.00242 -0.00241 -3.10216 D7 0.02141 -0.00038 0.00000 -0.00095 -0.00095 0.02046 D8 0.00257 -0.00057 0.00000 -0.00129 -0.00128 0.00129 D9 -3.06770 -0.00181 0.00000 -0.00445 -0.00444 -3.07214 D10 3.12630 0.00014 0.00000 0.00042 0.00042 3.12673 D11 0.05603 -0.00110 0.00000 -0.00274 -0.00273 0.05330 D12 -0.00034 0.00016 0.00000 0.00022 0.00019 -0.00015 D13 3.12092 0.00078 0.00000 0.00188 0.00187 3.12279 D14 -3.12132 -0.00051 0.00000 -0.00136 -0.00137 -3.12269 D15 -0.00006 0.00011 0.00000 0.00030 0.00031 0.00025 D16 -0.05390 0.00142 0.00000 0.00365 0.00366 -0.05024 D17 3.01686 0.00257 0.00000 0.00666 0.00668 3.02354 D18 3.12753 -0.00026 0.00000 -0.00071 -0.00073 3.12680 D19 -0.08489 0.00089 0.00000 0.00230 0.00229 -0.08260 D20 0.07807 -0.00179 0.00000 -0.00452 -0.00451 0.07356 D21 -3.01248 -0.00419 0.00000 -0.01076 -0.01079 -3.02327 D22 -3.10295 -0.00003 0.00000 -0.00001 -0.00001 -3.10295 D23 0.08968 -0.00243 0.00000 -0.00625 -0.00628 0.08340 D24 1.54730 0.00069 0.00000 0.00178 0.00179 1.54909 D25 -1.52158 -0.00054 0.00000 -0.00133 -0.00133 -1.52291 D26 -2.60574 0.00085 0.00000 0.00222 0.00222 -2.60352 D27 0.60855 -0.00038 0.00000 -0.00089 -0.00089 0.60766 D28 -0.58689 0.00066 0.00000 0.00156 0.00156 -0.58532 D29 2.62741 -0.00058 0.00000 -0.00154 -0.00155 2.62586 D30 -3.13306 -0.00008 0.00000 -0.00016 -0.00015 -3.13321 D31 0.00944 -0.00004 0.00000 -0.00004 -0.00004 0.00940 D32 1.00594 -0.00176 0.00000 -0.00375 -0.00374 1.00220 D33 -2.13475 -0.00171 0.00000 -0.00363 -0.00362 -2.13837 D34 -0.98844 0.00191 0.00000 0.00408 0.00407 -0.98437 D35 2.15406 0.00195 0.00000 0.00420 0.00419 2.15825 D36 -0.05013 0.00118 0.00000 0.00285 0.00285 -0.04728 D37 3.03936 0.00409 0.00000 0.00996 0.00990 3.04926 D38 3.11187 0.00019 0.00000 0.00059 0.00062 3.11249 D39 -0.08182 0.00310 0.00000 0.00770 0.00768 -0.07415 D40 0.00900 -0.00036 0.00000 -0.00093 -0.00093 0.00806 D41 3.13014 0.00034 0.00000 0.00089 0.00089 3.13102 D42 1.54045 0.00238 0.00000 0.00601 0.00602 1.54647 D43 -1.54935 -0.00008 0.00000 -0.00039 -0.00041 -1.54975 D44 3.14114 0.00006 0.00000 0.00014 0.00014 3.14127 D45 -0.00130 -0.00001 0.00000 -0.00001 -0.00001 -0.00131 Item Value Threshold Converged? Maximum Force 0.149793 0.002500 NO RMS Force 0.029955 0.001667 NO Maximum Displacement 0.217811 0.010000 NO RMS Displacement 0.043129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.951015 0.000000 3 C 4.465441 1.399760 0.000000 4 C 3.223912 2.412975 2.789430 0.000000 5 C 5.565479 2.527100 3.814357 2.522692 0.000000 6 C 4.458218 1.403520 2.437703 1.405730 1.499552 7 C 3.239024 2.438153 1.407451 2.433032 4.332153 8 C 2.362889 2.809887 2.433268 1.406295 3.821740 9 C 5.847639 3.349863 4.567666 3.331918 1.481781 10 O 3.382111 3.640098 2.371573 3.621021 5.640094 11 O 6.991479 4.499569 5.785408 4.488382 2.352795 12 O 5.329722 3.433095 4.406080 3.400847 2.391551 13 O 1.373086 4.124277 3.639883 2.359288 4.873410 14 H 1.091798 5.957736 5.426546 4.102047 6.483602 15 H 1.098427 4.986599 4.779143 3.117838 5.165008 16 H 1.098029 5.005993 4.321463 3.752750 5.988383 17 H 5.968814 1.057629 2.122824 3.378104 2.735871 18 H 5.264225 2.130023 1.058105 3.847482 4.654850 19 H 3.284160 3.375414 3.846751 1.057468 2.722710 20 H 5.676120 3.375140 4.548612 2.680311 1.096941 21 H 6.510960 2.681161 4.061939 3.376102 1.096647 22 H 4.246896 3.907907 2.521141 4.363777 6.151297 23 H 7.373402 5.165849 6.393190 5.150315 3.204068 6 7 8 9 10 6 C 0.000000 7 C 2.834993 0.000000 8 C 2.454067 1.413113 0.000000 9 C 2.504611 5.070303 4.545838 0.000000 10 O 4.143432 1.308568 2.347290 6.330301 0.000000 11 O 3.669610 6.336414 5.769798 1.285526 7.606462 12 O 2.796618 4.808194 4.357601 1.231592 5.962944 13 O 3.646125 2.372682 1.317341 5.483675 2.722852 14 H 5.416983 4.119478 3.243175 6.798774 4.062272 15 H 4.290369 3.760905 2.718509 5.227636 4.175742 16 H 4.787803 3.137104 2.721840 6.174526 3.016518 17 H 2.141835 3.386098 3.866907 3.432158 4.488773 18 H 3.389599 2.141597 3.393543 5.346292 2.628772 19 H 2.140112 3.382427 2.124203 3.406427 4.465581 20 H 2.140318 4.839305 4.073576 2.101804 6.124169 21 H 2.139136 4.843459 4.570170 2.104303 6.134977 22 H 4.669571 1.935951 3.190477 6.830118 0.932004 23 H 4.402312 6.925546 6.366633 1.901315 8.156744 11 12 13 14 15 11 O 0.000000 12 O 2.183895 0.000000 13 O 6.656316 5.211979 0.000000 14 H 7.893295 6.321407 2.008131 0.000000 15 H 6.288683 4.656683 2.052590 1.772761 0.000000 16 H 7.370007 5.497979 2.053332 1.771342 1.780834 17 H 4.414481 3.617846 5.180308 6.992647 5.952308 18 H 6.520537 5.141105 4.504408 6.197190 5.653061 19 H 4.397293 3.577527 2.578822 4.002422 2.965797 20 H 2.618400 3.091780 4.940807 6.473032 5.237660 21 H 2.614754 3.099778 5.718222 7.441317 6.190197 22 H 8.100099 6.444146 3.654226 4.913013 5.022922 23 H 0.934077 2.343122 7.192388 8.271025 6.587842 16 17 18 19 20 16 H 0.000000 17 H 5.967540 0.000000 18 H 4.957701 2.430930 0.000000 19 H 4.044899 4.262087 4.904811 0.000000 20 H 6.277243 3.701131 5.461049 2.489983 0.000000 21 H 6.876661 2.501848 4.735463 3.691695 1.744218 22 H 3.749464 4.597837 2.381171 5.276617 6.730550 23 H 7.695370 5.057200 7.092848 5.035979 3.495161 21 22 23 21 H 0.000000 22 H 6.527745 0.000000 23 H 3.493257 8.639537 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550376 2.262591 0.430330 2 6 0 -0.312068 -1.751306 -0.025292 3 6 0 1.034516 -1.935943 0.309297 4 6 0 0.193618 0.464209 -0.836603 5 6 0 -2.205931 -0.313111 -0.880342 6 6 0 -0.751566 -0.549472 -0.601752 7 6 0 1.971869 -0.907163 0.099777 8 6 0 1.539014 0.318770 -0.453949 9 6 0 -2.952298 0.292302 0.247525 10 8 0 3.231480 -1.050223 0.424222 11 8 0 -4.205499 0.502833 0.053256 12 8 0 -2.430665 0.589688 1.322830 13 8 0 2.369470 1.335225 -0.565979 14 1 0 3.282902 2.998120 0.092059 15 1 0 1.618711 2.793798 0.667736 16 1 0 2.931412 1.804192 1.352474 17 1 0 -0.999424 -2.529228 0.177089 18 1 0 1.343496 -2.852108 0.739131 19 1 0 -0.107602 1.374709 -1.282131 20 1 0 -2.320618 0.336710 -1.756618 21 1 0 -2.693660 -1.256693 -1.153122 22 1 0 3.506886 -1.858932 0.796745 23 1 0 -4.685582 0.883981 0.758058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5045602 0.4516573 0.3872093 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 782.8148000882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.833689732 A.U. after 13 cycles Convg = 0.5054D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057897638 RMS 0.012593879 Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00924 0.01393 0.01524 0.01922 0.01934 Eigenvalues --- 0.01948 0.01962 0.01987 0.02004 0.02015 Eigenvalues --- 0.02221 0.02265 0.02508 0.03428 0.03564 Eigenvalues --- 0.04007 0.05026 0.06670 0.10400 0.10497 Eigenvalues --- 0.10767 0.13557 0.15508 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.21963 0.22387 0.23451 0.24348 0.24574 Eigenvalues --- 0.24937 0.24974 0.24997 0.25000 0.26176 Eigenvalues --- 0.33697 0.34380 0.34401 0.34419 0.34445 Eigenvalues --- 0.34920 0.37896 0.40272 0.40484 0.43488 Eigenvalues --- 0.43683 0.43690 0.43721 0.43873 0.44487 Eigenvalues --- 0.44986 0.56850 0.71578 0.76782 0.77766 Eigenvalues --- 0.79341 0.89809 0.980701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.71528 -0.71528 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 0.710 Iteration 1 RMS(Cart)= 0.09420452 RMS(Int)= 0.00300431 Iteration 2 RMS(Cart)= 0.00554819 RMS(Int)= 0.00023106 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00023092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59476 0.02976 0.03339 0.01225 0.04564 2.64040 R2 2.06320 0.00118 0.00258 -0.00090 0.00168 2.06488 R3 2.07573 0.00225 0.00464 -0.00110 0.00353 2.07926 R4 2.07497 0.00191 0.00427 -0.00160 0.00266 2.07764 R5 2.64516 -0.00469 -0.00557 -0.00314 -0.00876 2.63641 R6 2.65227 -0.00611 -0.00964 -0.00038 -0.01005 2.64222 R7 1.99863 0.02196 0.03249 0.00510 0.03759 2.03622 R8 2.65970 -0.00467 0.00014 -0.01295 -0.01283 2.64686 R9 1.99953 0.02225 0.03258 0.00578 0.03836 2.03789 R10 2.65644 -0.00567 -0.00706 -0.00373 -0.01077 2.64568 R11 2.65751 -0.00736 -0.00398 -0.01367 -0.01760 2.63991 R12 1.99833 0.02183 0.03198 0.00566 0.03765 2.03597 R13 2.83374 0.00721 0.01103 0.00422 0.01524 2.84899 R14 2.80016 0.02148 0.02800 0.01702 0.04501 2.84517 R15 2.07292 0.00162 0.00302 -0.00018 0.00285 2.07577 R16 2.07236 0.00170 0.00316 -0.00017 0.00299 2.07536 R17 2.67040 -0.00206 0.00149 -0.00836 -0.00684 2.66355 R18 2.47284 0.04630 0.04805 0.00624 0.05430 2.52713 R19 2.48941 0.04448 0.04668 0.00738 0.05406 2.54348 R20 2.42929 0.05790 0.05813 0.00193 0.06006 2.48935 R21 2.32737 -0.01457 0.00762 -0.02856 -0.02094 2.30643 R22 1.76123 0.03697 0.05007 -0.00928 0.04079 1.80202 R23 1.76515 0.03916 0.05097 -0.00686 0.04411 1.80926 A1 1.89503 -0.00476 -0.00278 -0.02811 -0.03094 1.86409 A2 1.95163 0.00098 0.00251 -0.00008 0.00239 1.95403 A3 1.95318 0.00109 0.00360 -0.00298 0.00057 1.95375 A4 1.88624 0.00178 0.00003 0.01290 0.01289 1.89913 A5 1.88454 0.00162 -0.00039 0.01255 0.01210 1.89664 A6 1.89095 -0.00061 -0.00314 0.00688 0.00371 1.89467 A7 2.10874 -0.00042 -0.00081 0.00030 -0.00063 2.10811 A8 2.07425 0.00123 0.00218 0.00200 0.00418 2.07843 A9 2.10009 -0.00080 -0.00136 -0.00208 -0.00345 2.09664 A10 2.10446 0.00121 0.00392 -0.00273 0.00107 2.10553 A11 2.08545 0.00112 0.00011 0.00801 0.00811 2.09356 A12 2.09312 -0.00233 -0.00402 -0.00500 -0.00903 2.08409 A13 2.12143 0.00221 0.00516 -0.00090 0.00375 2.12518 A14 2.09410 0.00082 -0.00029 0.00857 0.00767 2.10177 A15 2.06713 -0.00298 -0.00480 -0.00585 -0.01123 2.05590 A16 1.99490 -0.00008 0.00212 -0.00532 -0.00318 1.99173 A17 1.92110 0.00160 0.00129 0.01171 0.01296 1.93406 A18 1.91977 0.00183 0.00173 0.01210 0.01380 1.93357 A19 1.88951 -0.00115 -0.00173 -0.00709 -0.00883 1.88068 A20 1.89321 -0.00135 -0.00207 -0.00771 -0.00979 1.88342 A21 1.83849 -0.00101 -0.00171 -0.00411 -0.00600 1.83249 A22 2.06639 -0.00055 -0.00034 -0.00078 -0.00149 2.06490 A23 2.11178 0.00010 -0.00051 0.00252 0.00167 2.11345 A24 2.10298 0.00051 0.00095 0.00108 0.00169 2.10467 A25 2.08112 -0.00149 -0.00430 0.00320 -0.00115 2.07997 A26 2.12264 0.00937 0.01481 0.01055 0.02532 2.14795 A27 2.07928 -0.00787 -0.01049 -0.01349 -0.02402 2.05526 A28 2.08219 -0.00086 -0.00350 0.00483 0.00045 2.08263 A29 2.09459 0.00395 0.00809 0.00117 0.00827 2.10285 A30 2.10553 -0.00299 -0.00445 -0.00298 -0.00838 2.09715 A31 2.02964 -0.02197 -0.03178 -0.03170 -0.06348 1.96617 A32 2.15302 0.00623 -0.00511 0.04245 0.03734 2.19036 A33 2.10052 0.01574 0.03689 -0.01075 0.02614 2.12665 A34 2.06964 -0.02380 -0.02208 -0.11008 -0.13216 1.93747 A35 2.04187 -0.02786 -0.03097 -0.11240 -0.14337 1.89849 A36 2.14418 -0.02069 -0.01374 -0.06821 -0.08195 2.06223 D1 -3.13914 0.00017 0.00037 0.00458 0.00497 -3.13417 D2 -1.05956 -0.00011 0.00014 0.00234 0.00249 -1.05706 D3 1.06563 0.00058 0.00044 0.00905 0.00947 1.07509 D4 0.02351 -0.00035 -0.00041 -0.01525 -0.01548 0.00804 D5 -3.13705 0.00016 0.00034 0.00212 0.00267 -3.13438 D6 -3.10216 -0.00088 -0.00122 -0.03069 -0.03188 -3.13404 D7 0.02046 -0.00037 -0.00048 -0.01331 -0.01374 0.00672 D8 0.00129 -0.00046 -0.00065 -0.01046 -0.01111 -0.00982 D9 -3.07214 -0.00157 -0.00225 -0.05783 -0.06015 -3.13229 D10 3.12673 0.00009 0.00021 0.00524 0.00554 3.13226 D11 0.05330 -0.00102 -0.00139 -0.04212 -0.04350 0.00980 D12 -0.00015 0.00003 0.00010 -0.00222 -0.00220 -0.00235 D13 3.12279 0.00056 0.00095 0.01445 0.01543 3.13822 D14 -3.12269 -0.00053 -0.00069 -0.01982 -0.02043 3.14007 D15 0.00025 0.00001 0.00016 -0.00314 -0.00280 -0.00255 D16 -0.05024 0.00151 0.00186 0.05465 0.05648 0.00624 D17 3.02354 0.00260 0.00339 0.10182 0.10526 3.12880 D18 3.12680 -0.00017 -0.00037 -0.00661 -0.00739 3.11941 D19 -0.08260 0.00092 0.00116 0.04057 0.04139 -0.04121 D20 0.07356 -0.00185 -0.00229 -0.07208 -0.07432 -0.00076 D21 -3.02327 -0.00425 -0.00548 -0.14884 -0.15458 3.10533 D22 -3.10295 -0.00012 -0.00000 -0.01146 -0.01170 -3.11465 D23 0.08340 -0.00253 -0.00319 -0.08822 -0.09196 -0.00856 D24 1.54909 0.00061 0.00091 0.02997 0.03096 1.58005 D25 -1.52291 -0.00048 -0.00068 -0.01832 -0.01907 -1.54198 D26 -2.60352 0.00027 0.00113 0.02581 0.02698 -2.57654 D27 0.60766 -0.00082 -0.00045 -0.02247 -0.02305 0.58461 D28 -0.58532 0.00104 0.00079 0.03463 0.03555 -0.54977 D29 2.62586 -0.00006 -0.00079 -0.01365 -0.01448 2.61138 D30 -3.13321 -0.00003 -0.00008 0.00104 0.00096 -3.13225 D31 0.00940 -0.00000 -0.00002 0.00149 0.00147 0.01087 D32 1.00220 -0.00119 -0.00190 -0.00512 -0.00698 0.99521 D33 -2.13837 -0.00116 -0.00184 -0.00467 -0.00648 -2.14484 D34 -0.98437 0.00127 0.00207 0.00723 0.00925 -0.97512 D35 2.15825 0.00130 0.00213 0.00767 0.00976 2.16801 D36 -0.04728 0.00111 0.00144 0.04468 0.04604 -0.00125 D37 3.04926 0.00371 0.00503 0.12204 0.12647 -3.10746 D38 3.11249 0.00040 0.00032 0.02817 0.02882 3.14132 D39 -0.07415 0.00301 0.00390 0.10554 0.10925 0.03511 D40 0.00806 -0.00034 -0.00047 -0.00977 -0.01018 -0.00212 D41 3.13102 0.00026 0.00045 0.00705 0.00744 3.13846 D42 1.54647 0.00255 0.00306 0.06828 0.07128 1.61775 D43 -1.54975 0.00005 -0.00021 -0.00973 -0.00988 -1.55964 D44 3.14127 0.00005 0.00007 0.00092 0.00099 -3.14092 D45 -0.00131 0.00002 -0.00001 0.00052 0.00052 -0.00079 Item Value Threshold Converged? Maximum Force 0.057898 0.002500 NO RMS Force 0.012594 0.001667 NO Maximum Displacement 0.303624 0.010000 NO RMS Displacement 0.092816 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.978998 0.000000 3 C 4.464976 1.395126 0.000000 4 C 3.236016 2.402450 2.776471 0.000000 5 C 5.649284 2.530814 3.815059 2.526101 0.000000 6 C 4.495749 1.398203 2.428619 1.400033 1.507619 7 C 3.214315 2.428969 1.400660 2.422189 4.332119 8 C 2.353452 2.798866 2.423471 1.396980 3.821385 9 C 6.032908 3.383146 4.613133 3.359193 1.505600 10 O 3.300929 3.668840 2.407139 3.625750 5.668452 11 O 7.212408 4.533539 5.836379 4.519271 2.351572 12 O 5.617915 3.516537 4.522754 3.473910 2.427055 13 O 1.397239 4.144426 3.655019 2.381359 4.906774 14 H 1.092688 5.975816 5.423956 4.111909 6.547622 15 H 1.100296 5.016268 4.768867 3.121419 5.276771 16 H 1.099438 5.033249 4.308905 3.753947 6.086848 17 H 6.030144 1.077521 2.137510 3.385376 2.741245 18 H 5.271503 2.147481 1.078404 3.854871 4.676954 19 H 3.293983 3.386792 3.853412 1.077389 2.738112 20 H 5.738769 3.380638 4.546075 2.693863 1.098448 21 H 6.579207 2.693070 4.063819 3.384205 1.098232 22 H 4.203324 3.843860 2.459839 4.319976 6.103178 23 H 7.576731 5.163118 6.408756 5.141415 3.183523 6 7 8 9 10 6 C 0.000000 7 C 2.824587 0.000000 8 C 2.443523 1.409491 0.000000 9 C 2.528780 5.125909 4.602212 0.000000 10 O 4.161124 1.337300 2.351759 6.421769 0.000000 11 O 3.691658 6.399180 5.830941 1.317307 7.709341 12 O 2.856096 4.947928 4.495080 1.220508 6.145129 13 O 3.668258 2.388388 1.345949 5.611488 2.708885 14 H 5.442940 4.102961 3.240259 6.970773 3.989849 15 H 4.334761 3.717954 2.689145 5.433345 4.084969 16 H 4.825319 3.086373 2.695581 6.388975 2.885592 17 H 2.151388 3.397024 3.876272 3.459182 4.539462 18 H 3.402758 2.146682 3.399938 5.414008 2.666070 19 H 2.156033 3.386239 2.125078 3.433542 4.474269 20 H 2.157865 4.833034 4.066570 2.117093 6.137678 21 H 2.157349 4.839179 4.563972 2.118968 6.160422 22 H 4.612433 1.900548 3.166069 6.845533 0.953588 23 H 4.385432 6.954557 6.395825 1.861138 8.228405 11 12 13 14 15 11 O 0.000000 12 O 2.218492 0.000000 13 O 6.787556 5.449128 0.000000 14 H 8.097455 6.600850 2.007244 0.000000 15 H 6.548117 4.944208 2.076690 1.783261 0.000000 16 H 7.633310 5.827724 2.075829 1.780970 1.785879 17 H 4.436715 3.685744 5.221856 7.041320 6.020792 18 H 6.595672 5.278981 4.529253 6.201545 5.653943 19 H 4.424496 3.635918 2.590456 4.005430 2.969293 20 H 2.588542 3.116025 4.946613 6.512345 5.337085 21 H 2.582685 3.124162 5.731539 7.485740 6.291774 22 H 8.126921 6.553957 3.656888 4.892102 4.951886 23 H 0.957421 2.273233 7.309383 8.467095 6.823234 16 17 18 19 20 16 H 0.000000 17 H 6.034160 0.000000 18 H 4.948237 2.457366 0.000000 19 H 4.052132 4.289331 4.931777 0.000000 20 H 6.351938 3.709589 5.478877 2.511840 0.000000 21 H 6.959989 2.508854 4.755965 3.713697 1.742673 22 H 3.667976 4.546566 2.306730 5.251762 6.678176 23 H 7.943195 5.047773 7.134553 5.025808 3.466710 21 22 23 21 H 0.000000 22 H 6.468023 0.000000 23 H 3.463733 8.636966 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714681 -2.189180 0.448044 2 6 0 0.320447 1.726519 -0.047656 3 6 0 -1.021830 1.938519 0.268135 4 6 0 -0.195037 -0.523560 -0.713380 5 6 0 2.202585 0.253972 -0.880834 6 6 0 0.751842 0.494445 -0.548520 7 6 0 -1.964932 0.916894 0.098756 8 6 0 -1.542676 -0.332369 -0.398947 9 6 0 3.011771 -0.300010 0.261599 10 8 0 -3.261832 1.065554 0.389141 11 8 0 4.276118 -0.488331 -0.056615 12 8 0 2.581803 -0.560861 1.373681 13 8 0 -2.438385 -1.315305 -0.606602 14 1 0 -3.450273 -2.907716 0.078479 15 1 0 -1.817644 -2.736083 0.774958 16 1 0 -3.140153 -1.664582 1.315530 17 1 0 1.025908 2.527684 0.099008 18 1 0 -1.340974 2.896285 0.647325 19 1 0 0.096208 -1.479582 -1.115831 20 1 0 2.299380 -0.439550 -1.727147 21 1 0 2.684321 1.181794 -1.217272 22 1 0 -3.439909 1.942202 0.719456 23 1 0 4.736566 -0.840288 0.705467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5426849 0.4340233 0.3755301 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 777.4191606033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.855251286 A.U. after 16 cycles Convg = 0.5854D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031497962 RMS 0.005668844 Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00924 0.01393 0.01514 0.01927 0.01932 Eigenvalues --- 0.01960 0.01983 0.02004 0.02006 0.02007 Eigenvalues --- 0.02251 0.02269 0.02508 0.03404 0.03564 Eigenvalues --- 0.04007 0.05029 0.06637 0.10403 0.10478 Eigenvalues --- 0.10929 0.13546 0.15747 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16541 Eigenvalues --- 0.21961 0.22369 0.23371 0.23555 0.24612 Eigenvalues --- 0.24984 0.24995 0.25000 0.25100 0.26418 Eigenvalues --- 0.33724 0.34382 0.34401 0.34420 0.34470 Eigenvalues --- 0.34921 0.37488 0.40235 0.40426 0.43339 Eigenvalues --- 0.43667 0.43690 0.43730 0.43773 0.44502 Eigenvalues --- 0.45108 0.53946 0.65703 0.76779 0.77537 Eigenvalues --- 0.79423 0.89160 0.979951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.55340 -0.55340 Cosine: 0.961 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04323977 RMS(Int)= 0.00138425 Iteration 2 RMS(Cart)= 0.00223743 RMS(Int)= 0.00013764 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00013762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64040 0.01633 0.02526 0.02008 0.04534 2.68574 R2 2.06488 0.00036 0.00093 -0.00023 0.00070 2.06558 R3 2.07926 -0.00003 0.00195 -0.00367 -0.00172 2.07754 R4 2.07764 -0.00023 0.00147 -0.00407 -0.00260 2.07503 R5 2.63641 -0.00027 -0.00485 0.00409 -0.00080 2.63561 R6 2.64222 -0.00134 -0.00556 0.00243 -0.00314 2.63908 R7 2.03622 0.00674 0.02080 -0.00081 0.02000 2.05622 R8 2.64686 -0.00194 -0.00710 -0.00282 -0.00995 2.63691 R9 2.03789 0.00732 0.02123 0.00100 0.02223 2.06011 R10 2.64568 -0.00044 -0.00596 0.00476 -0.00117 2.64451 R11 2.63991 -0.00243 -0.00974 -0.00148 -0.01118 2.62872 R12 2.03597 0.00682 0.02083 -0.00033 0.02050 2.05647 R13 2.84899 0.00164 0.00844 -0.00317 0.00527 2.85425 R14 2.84517 0.00853 0.02491 0.00759 0.03250 2.87767 R15 2.07577 -0.00015 0.00158 -0.00317 -0.00159 2.07417 R16 2.07536 -0.00011 0.00166 -0.00309 -0.00143 2.07393 R17 2.66355 0.00020 -0.00379 0.00210 -0.00167 2.66188 R18 2.52713 0.02346 0.03005 0.01937 0.04942 2.57655 R19 2.54348 0.02153 0.02992 0.01730 0.04722 2.59070 R20 2.48935 0.03150 0.03324 0.02479 0.05802 2.54737 R21 2.30643 -0.00922 -0.01159 -0.00964 -0.02123 2.28519 R22 1.80202 0.01549 0.02257 0.00862 0.03119 1.83321 R23 1.80926 0.01702 0.02441 0.01056 0.03497 1.84423 A1 1.86409 0.00006 -0.01712 0.01484 -0.00233 1.86176 A2 1.95403 -0.00085 0.00133 -0.01267 -0.01141 1.94262 A3 1.95375 -0.00046 0.00032 -0.00934 -0.00909 1.94467 A4 1.89913 0.00052 0.00713 0.00156 0.00865 1.90779 A5 1.89664 0.00049 0.00670 0.00259 0.00924 1.90588 A6 1.89467 0.00031 0.00205 0.00375 0.00572 1.90039 A7 2.10811 0.00019 -0.00035 0.00291 0.00247 2.11058 A8 2.07843 0.00028 0.00231 -0.00117 0.00115 2.07958 A9 2.09664 -0.00047 -0.00191 -0.00173 -0.00363 2.09301 A10 2.10553 0.00016 0.00059 -0.00248 -0.00201 2.10352 A11 2.09356 0.00019 0.00449 -0.00135 0.00316 2.09673 A12 2.08409 -0.00035 -0.00500 0.00382 -0.00116 2.08293 A13 2.12518 0.00004 0.00208 -0.00484 -0.00314 2.12204 A14 2.10177 0.00052 0.00425 0.00267 0.00648 2.10825 A15 2.05590 -0.00056 -0.00621 0.00364 -0.00301 2.05289 A16 1.99173 0.00084 -0.00176 0.00385 0.00212 1.99385 A17 1.93406 0.00040 0.00717 0.00062 0.00776 1.94182 A18 1.93357 0.00045 0.00764 0.00037 0.00797 1.94154 A19 1.88068 -0.00095 -0.00488 -0.00694 -0.01184 1.86884 A20 1.88342 -0.00099 -0.00542 -0.00645 -0.01188 1.87154 A21 1.83249 0.00013 -0.00332 0.00864 0.00509 1.83758 A22 2.06490 -0.00034 -0.00082 -0.00055 -0.00164 2.06326 A23 2.11345 -0.00010 0.00092 -0.00096 -0.00029 2.11316 A24 2.10467 0.00045 0.00094 0.00141 0.00209 2.10676 A25 2.07997 -0.00062 -0.00064 -0.00086 -0.00157 2.07841 A26 2.14795 0.00174 0.01401 -0.00796 0.00604 2.15400 A27 2.05526 -0.00111 -0.01329 0.00882 -0.00448 2.05078 A28 2.08263 0.00058 0.00025 0.00601 0.00576 2.08839 A29 2.10285 0.00083 0.00457 -0.00266 0.00138 2.10423 A30 2.09715 -0.00141 -0.00464 -0.00199 -0.00715 2.09000 A31 1.96617 -0.00627 -0.03513 0.00484 -0.03029 1.93587 A32 2.19036 0.00157 0.02066 0.00155 0.02221 2.21258 A33 2.12665 0.00469 0.01446 -0.00639 0.00808 2.13473 A34 1.93747 -0.00463 -0.07314 0.02382 -0.04932 1.88815 A35 1.89849 -0.00647 -0.07934 0.02011 -0.05924 1.83926 A36 2.06223 -0.00856 -0.04535 -0.01675 -0.06210 2.00013 D1 -3.13417 0.00017 0.00275 0.00314 0.00589 -3.12828 D2 -1.05706 0.00035 0.00138 0.00716 0.00851 -1.04855 D3 1.07509 -0.00021 0.00524 -0.00402 0.00124 1.07633 D4 0.00804 -0.00011 -0.00856 -0.00081 -0.00927 -0.00123 D5 -3.13438 -0.00010 0.00148 -0.01247 -0.01088 3.13793 D6 -3.13404 -0.00010 -0.01764 0.01375 -0.00385 -3.13789 D7 0.00672 -0.00009 -0.00760 0.00209 -0.00545 0.00127 D8 -0.00982 0.00023 -0.00615 0.02877 0.02263 0.01281 D9 -3.13229 -0.00008 -0.03329 0.03468 0.00141 -3.13088 D10 3.13226 0.00022 0.00306 0.01405 0.01717 -3.13376 D11 0.00980 -0.00009 -0.02407 0.01996 -0.00406 0.00574 D12 -0.00235 -0.00015 -0.00122 -0.01018 -0.01143 -0.01378 D13 3.13822 -0.00003 0.00854 -0.01532 -0.00674 3.13148 D14 3.14007 -0.00016 -0.01131 0.00141 -0.00984 3.13023 D15 -0.00255 -0.00003 -0.00155 -0.00373 -0.00515 -0.00770 D16 0.00624 -0.00010 0.03126 -0.04699 -0.01574 -0.00950 D17 3.12880 0.00021 0.05825 -0.05290 0.00538 3.13418 D18 3.11941 0.00010 -0.00409 0.01552 0.01128 3.13069 D19 -0.04121 0.00040 0.02290 0.00961 0.03240 -0.00881 D20 -0.00076 -0.00016 -0.04113 0.03650 -0.00459 -0.00535 D21 3.10533 -0.00036 -0.08555 0.08056 -0.00512 3.10021 D22 -3.11465 -0.00037 -0.00647 -0.02442 -0.03094 3.13759 D23 -0.00856 -0.00056 -0.05089 0.01964 -0.03147 -0.04003 D24 1.58005 0.00025 0.01713 0.00730 0.02448 1.60453 D25 -1.54198 -0.00006 -0.01055 0.01337 0.00277 -1.53921 D26 -2.57654 -0.00009 0.01493 0.00146 0.01638 -2.56016 D27 0.58461 -0.00040 -0.01276 0.00753 -0.00533 0.57928 D28 -0.54977 0.00059 0.01967 0.01270 0.03247 -0.51730 D29 2.61138 0.00028 -0.00801 0.01876 0.01076 2.62214 D30 -3.13225 0.00001 0.00053 0.00184 0.00237 -3.12988 D31 0.01087 0.00001 0.00081 0.00133 0.00214 0.01302 D32 0.99521 -0.00036 -0.00386 0.00361 -0.00020 0.99501 D33 -2.14484 -0.00036 -0.00358 0.00310 -0.00043 -2.14528 D34 -0.97512 0.00043 0.00512 0.00011 0.00518 -0.96994 D35 2.16801 0.00043 0.00540 -0.00040 0.00495 2.17296 D36 -0.00125 0.00028 0.02548 -0.00725 0.01821 0.01696 D37 -3.10746 0.00043 0.06999 -0.05115 0.01856 -3.08890 D38 3.14132 0.00016 0.01595 -0.00237 0.01379 -3.12808 D39 0.03511 0.00031 0.06046 -0.04627 0.01414 0.04925 D40 -0.00212 -0.00004 -0.00564 0.00401 -0.00160 -0.00372 D41 3.13846 0.00008 0.00412 -0.00107 0.00302 3.14149 D42 1.61775 0.00162 0.03945 0.02919 0.06860 1.68635 D43 -1.55964 0.00146 -0.00547 0.07377 0.06834 -1.49130 D44 -3.14092 0.00004 0.00055 0.00077 0.00132 -3.13959 D45 -0.00079 0.00003 0.00029 0.00127 0.00156 0.00076 Item Value Threshold Converged? Maximum Force 0.031498 0.002500 NO RMS Force 0.005669 0.001667 NO Maximum Displacement 0.164986 0.010000 NO RMS Displacement 0.044060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.951923 0.000000 3 C 4.415377 1.394704 0.000000 4 C 3.254205 2.399314 2.775279 0.000000 5 C 5.670379 2.531635 3.816993 2.529525 0.000000 6 C 4.495557 1.396542 2.428505 1.399414 1.510407 7 C 3.161966 2.422639 1.395394 2.420389 4.331522 8 C 2.349781 2.788659 2.417059 1.391061 3.817622 9 C 6.058371 3.410276 4.636609 3.375503 1.522798 10 O 3.217446 3.690784 2.429320 3.644354 5.693580 11 O 7.276680 4.569064 5.873675 4.550458 2.366813 12 O 5.656396 3.577359 4.582982 3.513207 2.446621 13 O 1.421232 4.158867 3.668753 2.398744 4.927400 14 H 1.093057 5.964510 5.396670 4.135302 6.573957 15 H 1.099388 4.952374 4.677903 3.120985 5.281520 16 H 1.098061 4.969916 4.210764 3.754150 6.089402 17 H 6.013034 1.088103 2.146543 3.391255 2.741417 18 H 5.217149 2.158762 1.090165 3.865441 4.689306 19 H 3.332423 3.396556 3.863115 1.088237 2.752035 20 H 5.787270 3.381536 4.551195 2.704489 1.097606 21 H 6.596815 2.694652 4.068143 3.392525 1.097475 22 H 4.132742 3.831402 2.446727 4.322371 6.099531 23 H 7.619408 5.192635 6.437100 5.160503 3.195395 6 7 8 9 10 6 C 0.000000 7 C 2.821160 0.000000 8 C 2.435680 1.408606 0.000000 9 C 2.547312 5.140808 4.613308 0.000000 10 O 4.183469 1.363452 2.369993 6.458372 0.000000 11 O 3.719771 6.432133 5.860090 1.348012 7.766920 12 O 2.895799 4.996574 4.536585 1.209271 6.212455 13 O 3.685846 2.404171 1.370937 5.645243 2.719152 14 H 5.452717 4.077837 3.252031 6.988783 3.932622 15 H 4.307148 3.627639 2.654725 5.433081 3.974878 16 H 4.800130 2.984114 2.667486 6.417484 2.728554 17 H 2.156441 3.401089 3.876688 3.490080 4.571026 18 H 3.414280 2.150929 3.404789 5.448360 2.687051 19 H 2.168391 3.392652 2.126738 3.443697 4.495441 20 H 2.165232 4.839685 4.070682 2.122570 6.169653 21 H 2.164933 4.843127 4.564838 2.124498 6.192439 22 H 4.607443 1.904097 3.174958 6.855113 0.970095 23 H 4.403509 6.974699 6.412317 1.862115 8.270514 11 12 13 14 15 11 O 0.000000 12 O 2.241009 0.000000 13 O 6.840208 5.510420 0.000000 14 H 8.152687 6.621563 2.026323 0.000000 15 H 6.599738 4.940108 2.088994 1.788325 0.000000 16 H 7.703970 5.888782 2.089393 1.786030 1.787688 17 H 4.469141 3.750974 5.246786 7.039234 5.966213 18 H 6.643322 5.350694 4.550130 6.170251 5.556975 19 H 4.450397 3.653156 2.602072 4.040916 3.006346 20 H 2.580645 3.121465 4.972352 6.567258 5.384187 21 H 2.572334 3.130731 5.757278 7.515391 6.289426 22 H 8.156097 6.597761 3.678740 4.853152 4.841154 23 H 0.975926 2.254711 7.348799 8.495679 6.847645 16 17 18 19 20 16 H 0.000000 17 H 5.979824 0.000000 18 H 4.836013 2.472032 0.000000 19 H 4.081747 4.307289 4.953246 0.000000 20 H 6.380581 3.707014 5.494022 2.535673 0.000000 21 H 6.947834 2.500035 4.768271 3.736530 1.744800 22 H 3.525044 4.538874 2.283962 5.263546 6.685000 23 H 8.001225 5.079873 7.174414 5.035758 3.463944 21 22 23 21 H 0.000000 22 H 6.466486 0.000000 23 H 3.460067 8.652194 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745541 -2.139808 0.474207 2 6 0 0.305190 1.726539 -0.041494 3 6 0 -1.038391 1.927281 0.274249 4 6 0 -0.190810 -0.519341 -0.724661 5 6 0 2.206843 0.273922 -0.867809 6 6 0 0.750288 0.499359 -0.537726 7 6 0 -1.968545 0.902083 0.098438 8 6 0 -1.535122 -0.334452 -0.418569 9 6 0 3.025165 -0.305573 0.278249 10 8 0 -3.292485 1.029898 0.398187 11 8 0 4.313904 -0.465447 -0.083316 12 8 0 2.621464 -0.600119 1.379433 13 8 0 -2.447288 -1.330171 -0.655143 14 1 0 -3.466580 -2.890395 0.140299 15 1 0 -1.845098 -2.644025 0.853184 16 1 0 -3.189733 -1.548244 1.285677 17 1 0 1.012009 2.540257 0.107623 18 1 0 -1.371140 2.889470 0.664031 19 1 0 0.108277 -1.488705 -1.118537 20 1 0 2.320742 -0.406533 -1.721476 21 1 0 2.694046 1.208000 -1.175350 22 1 0 -3.440239 1.925401 0.740719 23 1 0 4.758500 -0.838578 0.701246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5547888 0.4272338 0.3721134 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.2092756337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.859968719 A.U. after 13 cycles Convg = 0.3187D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008748951 RMS 0.001152674 Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.13D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00922 0.01393 0.01517 0.01926 0.01945 Eigenvalues --- 0.01962 0.01984 0.01995 0.02000 0.02004 Eigenvalues --- 0.02243 0.02268 0.02507 0.03255 0.03564 Eigenvalues --- 0.04007 0.05032 0.06604 0.10485 0.10526 Eigenvalues --- 0.10973 0.13546 0.15773 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16042 0.17445 Eigenvalues --- 0.21971 0.22304 0.23023 0.23546 0.24613 Eigenvalues --- 0.24997 0.25000 0.25066 0.25172 0.26373 Eigenvalues --- 0.33766 0.34381 0.34397 0.34408 0.34445 Eigenvalues --- 0.34918 0.37371 0.40199 0.40370 0.43206 Eigenvalues --- 0.43682 0.43716 0.43726 0.43954 0.44500 Eigenvalues --- 0.45355 0.50548 0.64164 0.76795 0.77802 Eigenvalues --- 0.79626 0.88753 0.978111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97261 0.02273 0.06310 -0.05844 Cosine: 0.985 > 0.710 Length: 0.810 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02617229 RMS(Int)= 0.00042059 Iteration 2 RMS(Cart)= 0.00055499 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68574 0.00377 0.00239 0.00561 0.00800 2.69374 R2 2.06558 -0.00023 0.00027 -0.00090 -0.00063 2.06495 R3 2.07754 -0.00038 0.00056 -0.00164 -0.00107 2.07647 R4 2.07503 -0.00052 0.00055 -0.00205 -0.00150 2.07354 R5 2.63561 0.00059 -0.00058 0.00158 0.00099 2.63660 R6 2.63908 -0.00006 -0.00098 0.00065 -0.00033 2.63875 R7 2.05622 -0.00064 0.00302 -0.00344 -0.00043 2.05579 R8 2.63691 0.00062 0.00035 0.00027 0.00062 2.63753 R9 2.06011 -0.00073 0.00296 -0.00354 -0.00058 2.05953 R10 2.64451 0.00105 -0.00073 0.00275 0.00202 2.64653 R11 2.62872 0.00034 -0.00007 -0.00001 -0.00007 2.62865 R12 2.05647 -0.00082 0.00294 -0.00374 -0.00080 2.05567 R13 2.85425 -0.00089 0.00105 -0.00324 -0.00219 2.85206 R14 2.87767 -0.00011 0.00212 -0.00098 0.00114 2.87881 R15 2.07417 -0.00006 0.00038 -0.00054 -0.00016 2.07402 R16 2.07393 -0.00014 0.00039 -0.00075 -0.00036 2.07357 R17 2.66188 -0.00018 0.00025 -0.00109 -0.00083 2.66105 R18 2.57655 0.00317 0.00392 0.00201 0.00593 2.58248 R19 2.59070 0.00354 0.00383 0.00272 0.00654 2.59724 R20 2.54737 0.00875 0.00482 0.00663 0.01145 2.55882 R21 2.28519 0.00118 0.00156 -0.00159 -0.00004 2.28515 R22 1.83321 -0.00007 0.00472 -0.00350 0.00122 1.83443 R23 1.84423 0.00014 0.00470 -0.00305 0.00165 1.84588 A1 1.86176 -0.00070 -0.00011 -0.00597 -0.00609 1.85567 A2 1.94262 -0.00016 0.00059 -0.00142 -0.00084 1.94178 A3 1.94467 -0.00011 0.00066 -0.00137 -0.00071 1.94395 A4 1.90779 0.00022 -0.00029 0.00177 0.00148 1.90926 A5 1.90588 0.00019 -0.00035 0.00168 0.00132 1.90720 A6 1.90039 0.00055 -0.00054 0.00522 0.00468 1.90507 A7 2.11058 -0.00015 -0.00016 -0.00026 -0.00045 2.11013 A8 2.07958 0.00011 0.00020 0.00030 0.00049 2.08007 A9 2.09301 0.00004 -0.00004 0.00001 -0.00004 2.09298 A10 2.10352 -0.00010 0.00050 -0.00110 -0.00062 2.10290 A11 2.09673 -0.00029 -0.00011 -0.00136 -0.00147 2.09526 A12 2.08293 0.00039 -0.00039 0.00247 0.00208 2.08502 A13 2.12204 -0.00004 0.00066 -0.00085 -0.00024 2.12180 A14 2.10825 -0.00001 -0.00025 0.00048 0.00019 2.10844 A15 2.05289 0.00005 -0.00042 0.00035 -0.00011 2.05278 A16 1.99385 -0.00039 0.00020 -0.00280 -0.00260 1.99125 A17 1.94182 0.00019 -0.00013 0.00168 0.00155 1.94338 A18 1.94154 0.00015 -0.00008 0.00145 0.00137 1.94291 A19 1.86884 -0.00003 0.00017 -0.00161 -0.00144 1.86740 A20 1.87154 0.00002 0.00013 -0.00111 -0.00098 1.87055 A21 1.83758 0.00009 -0.00031 0.00264 0.00232 1.83990 A22 2.06326 0.00012 0.00001 0.00057 0.00056 2.06382 A23 2.11316 -0.00011 -0.00006 -0.00037 -0.00043 2.11273 A24 2.10676 -0.00002 0.00004 -0.00019 -0.00014 2.10662 A25 2.07841 0.00035 -0.00045 0.00191 0.00146 2.07986 A26 2.15400 -0.00022 0.00142 -0.00173 -0.00031 2.15369 A27 2.05078 -0.00013 -0.00097 -0.00017 -0.00114 2.04963 A28 2.08839 -0.00017 -0.00056 0.00000 -0.00058 2.08781 A29 2.10423 -0.00091 0.00085 -0.00447 -0.00365 2.10058 A30 2.09000 0.00107 -0.00028 0.00409 0.00379 2.09379 A31 1.93587 -0.00114 -0.00253 -0.00350 -0.00603 1.92984 A32 2.21258 -0.00029 -0.00137 0.00252 0.00115 2.21373 A33 2.13473 0.00143 0.00390 0.00098 0.00488 2.13961 A34 1.88815 0.00151 -0.00057 0.00457 0.00399 1.89215 A35 1.83926 0.00198 -0.00127 0.00824 0.00697 1.84623 A36 2.00013 0.00028 0.00050 -0.00309 -0.00259 1.99754 D1 -3.12828 0.00004 -0.00014 0.00173 0.00159 -3.12670 D2 -1.04855 -0.00022 -0.00023 -0.00059 -0.00081 -1.04936 D3 1.07633 0.00029 -0.00003 0.00414 0.00411 1.08045 D4 -0.00123 0.00006 0.00028 0.00289 0.00318 0.00195 D5 3.13793 0.00020 0.00032 0.00952 0.00984 -3.13542 D6 -3.13789 -0.00013 0.00011 -0.00696 -0.00684 3.13846 D7 0.00127 0.00000 0.00016 -0.00034 -0.00018 0.00109 D8 0.01281 -0.00031 -0.00064 -0.01552 -0.01615 -0.00334 D9 -3.13088 -0.00018 -0.00002 -0.00917 -0.00918 -3.14006 D10 -3.13376 -0.00011 -0.00047 -0.00559 -0.00606 -3.13981 D11 0.00574 0.00002 0.00015 0.00076 0.00092 0.00666 D12 -0.01378 0.00020 0.00033 0.00923 0.00955 -0.00423 D13 3.13148 0.00015 0.00022 0.00693 0.00715 3.13863 D14 3.13023 0.00007 0.00028 0.00266 0.00293 3.13316 D15 -0.00770 0.00001 0.00017 0.00036 0.00053 -0.00716 D16 -0.00950 0.00029 0.00038 0.01639 0.01678 0.00728 D17 3.13418 0.00016 -0.00025 0.01007 0.00984 -3.13917 D18 3.13069 -0.00004 -0.00032 -0.00102 -0.00135 3.12934 D19 -0.00881 -0.00017 -0.00095 -0.00735 -0.00830 -0.01711 D20 -0.00535 -0.00002 0.00021 -0.00454 -0.00434 -0.00969 D21 3.10021 -0.00024 0.00023 -0.01674 -0.01652 3.08369 D22 3.13759 0.00029 0.00090 0.01234 0.01324 -3.13235 D23 -0.04003 0.00008 0.00092 0.00015 0.00106 -0.03896 D24 1.60453 0.00005 -0.00071 0.00840 0.00769 1.61222 D25 -1.53921 0.00019 -0.00006 0.01491 0.01484 -1.52437 D26 -2.56016 -0.00013 -0.00044 0.00552 0.00508 -2.55508 D27 0.57928 0.00000 0.00020 0.01203 0.01223 0.59151 D28 -0.51730 0.00019 -0.00096 0.01081 0.00985 -0.50745 D29 2.62214 0.00033 -0.00032 0.01731 0.01699 2.63914 D30 -3.12988 0.00002 -0.00008 0.00156 0.00148 -3.12840 D31 0.01302 0.00005 -0.00007 0.00309 0.00303 0.01604 D32 0.99501 0.00007 -0.00018 0.00247 0.00230 0.99731 D33 -2.14528 0.00010 -0.00017 0.00401 0.00384 -2.14144 D34 -0.96994 -0.00004 0.00005 0.00071 0.00076 -0.96918 D35 2.17296 -0.00000 0.00006 0.00224 0.00230 2.17526 D36 0.01696 -0.00022 -0.00055 -0.00839 -0.00896 0.00800 D37 -3.08890 0.00003 -0.00052 0.00388 0.00333 -3.08557 D38 -3.12808 -0.00017 -0.00048 -0.00623 -0.00670 -3.13478 D39 0.04925 0.00009 -0.00045 0.00604 0.00558 0.05483 D40 -0.00372 -0.00000 0.00004 0.00030 0.00033 -0.00339 D41 3.14149 -0.00006 -0.00007 -0.00197 -0.00203 3.13945 D42 1.68635 0.00157 -0.00186 0.04993 0.04808 1.73444 D43 -1.49130 0.00133 -0.00185 0.03764 0.03577 -1.45553 D44 -3.13959 0.00003 -0.00003 0.00104 0.00100 -3.13859 D45 0.00076 -0.00001 -0.00005 -0.00042 -0.00046 0.00030 Item Value Threshold Converged? Maximum Force 0.008749 0.002500 NO RMS Force 0.001153 0.001667 YES Maximum Displacement 0.112875 0.010000 NO RMS Displacement 0.026292 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.961437 0.000000 3 C 4.409820 1.395229 0.000000 4 C 3.278251 2.400485 2.775985 0.000000 5 C 5.704791 2.530157 3.815877 2.529318 0.000000 6 C 4.520192 1.396366 2.428495 1.400482 1.509247 7 C 3.150368 2.422948 1.395720 2.419562 4.329708 8 C 2.354301 2.790016 2.417994 1.391022 3.817137 9 C 6.093666 3.410702 4.639151 3.365847 1.523401 10 O 3.188183 3.694120 2.432159 3.646127 5.694964 11 O 7.322240 4.570970 5.878274 4.546806 2.367260 12 O 5.686099 3.581390 4.590375 3.497318 2.447849 13 O 1.425464 4.163401 3.674322 2.399206 4.927208 14 H 1.092722 5.970536 5.393100 4.148852 6.596381 15 H 1.098821 4.962456 4.665072 3.157041 5.336499 16 H 1.097268 4.983028 4.201688 3.783469 6.135296 17 H 6.023087 1.087878 2.147131 3.392190 2.739895 18 H 5.205429 2.158083 1.089858 3.865836 4.687177 19 H 3.370837 3.397178 3.863356 1.087814 2.752272 20 H 5.829541 3.380044 4.549137 2.708437 1.097523 21 H 6.626875 2.692061 4.065464 3.396147 1.097284 22 H 4.103081 3.838801 2.453643 4.327220 6.104765 23 H 7.673571 5.203209 6.452209 5.161067 3.200496 6 7 8 9 10 6 C 0.000000 7 C 2.820472 0.000000 8 C 2.436419 1.408166 0.000000 9 C 2.544704 5.141343 4.608359 0.000000 10 O 4.185948 1.366590 2.371458 6.464784 0.000000 11 O 3.719938 6.435876 5.860133 1.354072 7.776421 12 O 2.893685 5.000317 4.528620 1.209252 6.224131 13 O 3.688010 2.409409 1.374400 5.641034 2.725182 14 H 5.468108 4.070664 3.253536 7.011702 3.913743 15 H 4.343332 3.607570 2.657556 5.482767 3.934793 16 H 4.832658 2.965530 2.671745 6.478467 2.676691 17 H 2.156074 3.401489 3.877819 3.494095 4.574446 18 H 3.413437 2.152251 3.405895 5.453159 2.690869 19 H 2.169116 3.391478 2.126292 3.432527 4.496540 20 H 2.165255 4.837051 4.071971 2.121946 6.168923 21 H 2.164742 4.840708 4.566366 2.124144 6.192186 22 H 4.613592 1.909953 3.178719 6.867717 0.970741 23 H 4.410419 6.988812 6.419174 1.872717 8.292219 11 12 13 14 15 11 O 0.000000 12 O 2.249386 0.000000 13 O 6.840422 5.503494 0.000000 14 H 8.185023 6.639892 2.025216 0.000000 15 H 6.665438 4.972585 2.091662 1.788525 0.000000 16 H 7.774661 5.955425 2.091977 1.785947 1.789568 17 H 4.472512 3.761445 5.251049 7.045784 5.977357 18 H 6.649219 5.363456 4.556606 6.163028 5.534627 19 H 4.445343 3.633799 2.599659 4.064274 3.071055 20 H 2.578215 3.120324 4.972211 6.595452 5.456969 21 H 2.568869 3.131498 5.759417 7.535436 6.338453 22 H 8.171248 6.617737 3.685866 4.832955 4.798729 23 H 0.976798 2.272438 7.355781 8.536505 6.917445 16 17 18 19 20 16 H 0.000000 17 H 5.994231 0.000000 18 H 4.817115 2.471370 0.000000 19 H 4.125821 4.307693 4.953170 0.000000 20 H 6.430249 3.704154 5.489870 2.541260 0.000000 21 H 6.984433 2.495101 4.762912 3.740912 1.746128 22 H 3.472671 4.546653 2.292247 5.267406 6.687086 23 H 8.088186 5.092512 7.192569 5.032831 3.463938 21 22 23 21 H 0.000000 22 H 6.469270 0.000000 23 H 3.459886 8.680825 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788374 -2.116428 0.476676 2 6 0 0.309968 1.725592 -0.028315 3 6 0 -1.035924 1.925464 0.280373 4 6 0 -0.181623 -0.522555 -0.711326 5 6 0 2.211916 0.280804 -0.863108 6 6 0 0.756518 0.501327 -0.529921 7 6 0 -1.964764 0.900323 0.094967 8 6 0 -1.527693 -0.338210 -0.412907 9 6 0 3.028405 -0.311263 0.278624 10 8 0 -3.294939 1.029780 0.380352 11 8 0 4.322234 -0.463381 -0.090668 12 8 0 2.623359 -0.620609 1.375224 13 8 0 -2.437905 -1.336897 -0.664135 14 1 0 -3.497800 -2.870496 0.127192 15 1 0 -1.907466 -2.614771 0.904534 16 1 0 -3.265240 -1.501445 1.250234 17 1 0 1.015187 2.540233 0.121699 18 1 0 -1.370271 2.888544 0.665701 19 1 0 0.118689 -1.489051 -1.110120 20 1 0 2.327531 -0.391838 -1.722610 21 1 0 2.700040 1.218109 -1.158452 22 1 0 -3.449743 1.925644 0.720648 23 1 0 4.776510 -0.846394 0.684618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5627086 0.4256872 0.3709881 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.6662696027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860267273 A.U. after 11 cycles Convg = 0.8732D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003899951 RMS 0.000533836 Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 8.26D-02 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00846 0.01378 0.01516 0.01731 0.01929 Eigenvalues --- 0.01955 0.01980 0.01997 0.02004 0.02006 Eigenvalues --- 0.02102 0.02261 0.02485 0.02522 0.03564 Eigenvalues --- 0.04007 0.05053 0.06638 0.10487 0.10564 Eigenvalues --- 0.11015 0.13528 0.15761 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16009 0.16219 0.17197 Eigenvalues --- 0.22025 0.22367 0.23498 0.23981 0.24466 Eigenvalues --- 0.24773 0.24996 0.25001 0.25151 0.26962 Eigenvalues --- 0.33802 0.34339 0.34389 0.34407 0.34441 Eigenvalues --- 0.34933 0.37758 0.40234 0.40405 0.43462 Eigenvalues --- 0.43682 0.43712 0.43757 0.43957 0.44496 Eigenvalues --- 0.45475 0.51743 0.67954 0.76755 0.77579 Eigenvalues --- 0.78934 0.85651 0.998821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.91432 -0.71104 -0.29117 0.07620 0.01170 Cosine: 0.964 > 0.670 Length: 1.063 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05213793 RMS(Int)= 0.00190082 Iteration 2 RMS(Cart)= 0.00256197 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00002703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69374 0.00178 0.01175 0.00192 0.01367 2.70740 R2 2.06495 -0.00002 -0.00064 0.00017 -0.00047 2.06448 R3 2.07647 -0.00023 -0.00175 -0.00015 -0.00190 2.07458 R4 2.07354 -0.00035 -0.00223 -0.00062 -0.00285 2.07068 R5 2.63660 0.00032 0.00164 -0.00002 0.00161 2.63821 R6 2.63875 0.00004 0.00016 -0.00060 -0.00044 2.63831 R7 2.05579 -0.00050 -0.00038 -0.00027 -0.00065 2.05514 R8 2.63753 -0.00008 -0.00034 -0.00036 -0.00070 2.63683 R9 2.05953 -0.00059 -0.00014 -0.00094 -0.00108 2.05846 R10 2.64653 0.00023 0.00272 -0.00083 0.00189 2.64841 R11 2.62865 0.00016 -0.00070 0.00039 -0.00031 2.62834 R12 2.05567 -0.00060 -0.00061 -0.00070 -0.00131 2.05436 R13 2.85206 -0.00022 -0.00253 0.00052 -0.00200 2.85006 R14 2.87881 -0.00018 0.00305 -0.00091 0.00213 2.88094 R15 2.07402 -0.00005 -0.00079 0.00049 -0.00030 2.07372 R16 2.07357 -0.00011 -0.00096 0.00020 -0.00075 2.07281 R17 2.66105 -0.00007 -0.00053 -0.00068 -0.00121 2.65984 R18 2.58248 0.00077 0.00959 -0.00077 0.00882 2.59130 R19 2.59724 0.00089 0.00975 -0.00021 0.00954 2.60678 R20 2.55882 0.00390 0.01565 0.00327 0.01891 2.57774 R21 2.28515 -0.00037 -0.00268 0.00069 -0.00200 2.28315 R22 1.83443 -0.00076 0.00272 -0.00154 0.00118 1.83562 R23 1.84588 -0.00087 0.00356 -0.00216 0.00140 1.84728 A1 1.85567 0.00005 -0.00325 -0.00156 -0.00483 1.85085 A2 1.94178 -0.00040 -0.00335 -0.00205 -0.00541 1.93637 A3 1.94395 -0.00015 -0.00263 0.00036 -0.00228 1.94167 A4 1.90926 0.00008 0.00197 0.00021 0.00217 1.91144 A5 1.90720 0.00008 0.00203 0.00055 0.00257 1.90977 A6 1.90507 0.00034 0.00519 0.00241 0.00758 1.91266 A7 2.11013 0.00001 0.00016 -0.00023 -0.00009 2.11003 A8 2.08007 -0.00002 0.00027 -0.00005 0.00022 2.08029 A9 2.09298 0.00001 -0.00044 0.00032 -0.00012 2.09286 A10 2.10290 -0.00010 -0.00116 -0.00017 -0.00134 2.10156 A11 2.09526 -0.00004 -0.00142 0.00024 -0.00117 2.09409 A12 2.08502 0.00014 0.00256 -0.00007 0.00249 2.08751 A13 2.12180 -0.00006 -0.00130 0.00073 -0.00057 2.12123 A14 2.10844 0.00003 0.00082 -0.00006 0.00077 2.10921 A15 2.05278 0.00004 0.00039 -0.00056 -0.00017 2.05262 A16 1.99125 0.00013 -0.00172 0.00079 -0.00093 1.99032 A17 1.94338 -0.00001 0.00183 -0.00030 0.00153 1.94490 A18 1.94291 -0.00008 0.00162 -0.00083 0.00078 1.94369 A19 1.86740 -0.00010 -0.00291 0.00013 -0.00278 1.86462 A20 1.87055 -0.00001 -0.00241 0.00133 -0.00107 1.86948 A21 1.83990 0.00006 0.00373 -0.00120 0.00253 1.84244 A22 2.06382 0.00000 0.00032 0.00006 0.00040 2.06423 A23 2.11273 0.00005 -0.00059 0.00061 0.00006 2.11279 A24 2.10662 -0.00005 0.00012 -0.00066 -0.00049 2.10613 A25 2.07986 0.00017 0.00121 0.00083 0.00204 2.08190 A26 2.15369 -0.00027 -0.00162 0.00047 -0.00114 2.15254 A27 2.04963 0.00010 0.00040 -0.00130 -0.00090 2.04874 A28 2.08781 -0.00001 0.00068 -0.00117 -0.00041 2.08740 A29 2.10058 -0.00081 -0.00397 -0.00430 -0.00818 2.09241 A30 2.09379 0.00083 0.00285 0.00541 0.00833 2.10212 A31 1.92984 -0.00008 -0.00536 -0.00206 -0.00742 1.92243 A32 2.21373 0.00013 0.00240 0.00135 0.00375 2.21747 A33 2.13961 -0.00004 0.00296 0.00072 0.00367 2.14328 A34 1.89215 0.00048 0.00575 -0.00354 0.00221 1.89436 A35 1.84623 0.00062 0.00765 -0.00228 0.00537 1.85160 A36 1.99754 0.00057 -0.00747 0.00567 -0.00180 1.99574 D1 -3.12670 0.00007 0.00220 0.00148 0.00367 -3.12302 D2 -1.04936 -0.00003 0.00077 -0.00034 0.00043 -1.04893 D3 1.08045 0.00003 0.00317 0.00157 0.00475 1.08519 D4 0.00195 -0.00005 0.00239 -0.00511 -0.00274 -0.00079 D5 -3.13542 -0.00006 0.00654 -0.00552 0.00099 -3.13443 D6 3.13846 0.00005 -0.00421 0.00347 -0.00073 3.13773 D7 0.00109 0.00004 -0.00006 0.00306 0.00300 0.00409 D8 -0.00334 0.00011 -0.00918 0.00882 -0.00035 -0.00369 D9 -3.14006 0.00012 -0.00277 0.00652 0.00378 -3.13628 D10 -3.13981 0.00001 -0.00254 0.00017 -0.00238 3.14100 D11 0.00666 0.00003 0.00387 -0.00213 0.00175 0.00840 D12 -0.00423 0.00001 0.00660 0.00044 0.00705 0.00282 D13 3.13863 0.00004 0.00379 0.00420 0.00800 -3.13656 D14 3.13316 0.00002 0.00249 0.00085 0.00333 3.13649 D15 -0.00716 0.00005 -0.00031 0.00461 0.00427 -0.00289 D16 0.00728 -0.00014 0.00714 -0.00815 -0.00100 0.00629 D17 -3.13917 -0.00015 0.00076 -0.00586 -0.00510 3.13891 D18 3.12934 0.00002 0.00172 -0.00088 0.00091 3.13025 D19 -0.01711 0.00001 -0.00467 0.00141 -0.00320 -0.02031 D20 -0.00969 0.00011 0.00168 0.00369 0.00536 -0.00433 D21 3.08369 0.00019 -0.00243 0.00229 -0.00007 3.08362 D22 -3.13235 -0.00005 0.00684 -0.00336 0.00351 -3.12884 D23 -0.03896 0.00003 0.00273 -0.00477 -0.00193 -0.04089 D24 1.61222 0.00012 0.00927 0.01781 0.02707 1.63929 D25 -1.52437 0.00013 0.01582 0.01546 0.03129 -1.49308 D26 -2.55508 0.00008 0.00558 0.01834 0.02391 -2.53118 D27 0.59151 0.00009 0.01213 0.01599 0.02813 0.61964 D28 -0.50745 0.00010 0.01246 0.01612 0.02857 -0.47889 D29 2.63914 0.00011 0.01902 0.01376 0.03279 2.67192 D30 -3.12840 0.00006 0.00176 0.00568 0.00744 -3.12096 D31 0.01604 0.00003 0.00307 0.00237 0.00545 0.02149 D32 0.99731 0.00006 0.00272 0.00544 0.00815 1.00546 D33 -2.14144 0.00003 0.00403 0.00213 0.00616 -2.13528 D34 -0.96918 0.00004 0.00089 0.00614 0.00703 -0.96215 D35 2.17526 0.00001 0.00221 0.00283 0.00504 2.18030 D36 0.00800 -0.00004 -0.00857 0.00026 -0.00830 -0.00030 D37 -3.08557 -0.00008 -0.00442 0.00193 -0.00238 -3.08795 D38 -3.13478 -0.00007 -0.00586 -0.00327 -0.00919 3.13921 D39 0.05483 -0.00010 -0.00171 -0.00160 -0.00327 0.05156 D40 -0.00339 -0.00002 0.00088 -0.00254 -0.00167 -0.00505 D41 3.13945 0.00000 -0.00191 0.00116 -0.00074 3.13871 D42 1.73444 0.00137 0.05157 0.05746 0.10905 1.84349 D43 -1.45553 0.00143 0.04747 0.05587 0.10333 -1.35220 D44 -3.13859 -0.00001 0.00110 -0.00147 -0.00037 -3.13896 D45 0.00030 0.00002 -0.00015 0.00168 0.00152 0.00182 Item Value Threshold Converged? Maximum Force 0.003900 0.002500 NO RMS Force 0.000534 0.001667 YES Maximum Displacement 0.223114 0.010000 NO RMS Displacement 0.052610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.971134 0.000000 3 C 4.385228 1.396083 0.000000 4 C 3.331378 2.401432 2.777047 0.000000 5 C 5.765611 2.529066 3.815485 2.528889 0.000000 6 C 4.562615 1.396133 2.428970 1.401481 1.508186 7 C 3.112750 2.422437 1.395350 2.418576 4.327456 8 C 2.363272 2.790620 2.418569 1.390857 3.816251 9 C 6.144465 3.422849 4.646839 3.349615 1.524530 10 O 3.107567 3.697980 2.435178 3.649236 5.697371 11 O 7.396723 4.582052 5.888381 4.543560 2.370116 12 O 5.717840 3.607710 4.609593 3.472088 2.450220 13 O 1.432696 4.168960 3.683011 2.397785 4.925236 14 H 1.092473 5.977876 5.378829 4.182016 6.637371 15 H 1.097818 4.966185 4.615729 3.236215 5.432454 16 H 1.095758 4.995133 4.165241 3.843935 6.211281 17 H 6.031596 1.087534 2.147749 3.392783 2.738834 18 H 5.163574 2.157666 1.089287 3.866323 4.685666 19 H 3.453590 3.397575 3.863718 1.087119 2.752543 20 H 5.916285 3.374879 4.546678 2.716208 1.097364 21 H 6.679443 2.685450 4.062280 3.401647 1.096886 22 H 4.019954 3.845016 2.459045 4.332077 6.109355 23 H 7.750087 5.226038 6.473783 5.159035 3.207053 6 7 8 9 10 6 C 0.000000 7 C 2.819290 0.000000 8 C 2.436757 1.407526 0.000000 9 C 2.544000 5.137121 4.593718 0.000000 10 O 4.189427 1.371256 2.374228 6.465913 0.000000 11 O 3.724183 6.439163 5.857718 1.364080 7.785377 12 O 2.896560 4.998830 4.505847 1.208194 6.228346 13 O 3.689554 2.418997 1.379450 5.617841 2.738021 14 H 5.496168 4.049785 3.259721 7.036080 3.864629 15 H 4.403735 3.543153 2.660168 5.557602 3.820681 16 H 4.885014 2.908931 2.679049 6.576226 2.540466 17 H 2.155508 3.400920 3.878088 3.516913 4.578054 18 H 3.412845 2.152980 3.406481 5.465212 2.694300 19 H 2.169902 3.389826 2.125474 3.406403 4.498522 20 H 2.165288 4.836720 4.078053 2.120718 6.172732 21 H 2.164059 4.839792 4.570817 2.124030 6.195582 22 H 4.619092 1.915957 3.182675 6.876548 0.971367 23 H 4.420963 6.999872 6.419091 1.885566 8.309714 11 12 13 14 15 11 O 0.000000 12 O 2.259658 0.000000 13 O 6.830861 5.466027 0.000000 14 H 8.232531 6.642556 2.027649 0.000000 15 H 6.775826 5.005516 2.093406 1.788876 0.000000 16 H 7.892081 6.060520 2.095535 1.786139 1.792327 17 H 4.488663 3.805045 5.256324 7.052313 5.979486 18 H 6.661397 5.392100 4.566810 6.137274 5.458958 19 H 4.435989 3.589953 2.592801 4.117808 3.210401 20 H 2.578414 3.118204 4.977609 6.659467 5.601731 21 H 2.563765 3.133395 5.766374 7.574551 6.419874 22 H 8.185716 6.634747 3.699465 4.779797 4.674807 23 H 0.977540 2.290761 7.344774 8.582998 7.022085 16 17 18 19 20 16 H 0.000000 17 H 6.005442 0.000000 18 H 4.754608 2.470878 0.000000 19 H 4.215136 4.307867 4.952964 0.000000 20 H 6.522113 3.695129 5.484283 2.555739 0.000000 21 H 7.040996 2.482609 4.756301 3.749851 1.747366 22 H 3.334653 4.552816 2.298543 5.271004 6.690763 23 H 8.223746 5.123792 7.219060 5.019409 3.465432 21 22 23 21 H 0.000000 22 H 6.472920 0.000000 23 H 3.457930 8.706529 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.861253 -2.063864 0.476548 2 6 0 0.310839 1.732293 -0.012532 3 6 0 -1.038160 1.920256 0.293928 4 6 0 -0.163212 -0.514752 -0.714633 5 6 0 2.224970 0.306216 -0.848343 6 6 0 0.767355 0.515419 -0.522432 7 6 0 -1.958061 0.890302 0.093978 8 6 0 -1.510935 -0.342546 -0.417188 9 6 0 3.029301 -0.326680 0.281563 10 8 0 -3.296080 1.011238 0.368615 11 8 0 4.336380 -0.455101 -0.086901 12 8 0 2.615685 -0.679810 1.360429 13 8 0 -2.408523 -1.355577 -0.683618 14 1 0 -3.541525 -2.837040 0.111955 15 1 0 -2.020022 -2.533816 1.002552 16 1 0 -3.398673 -1.399749 1.162708 17 1 0 1.010073 2.549685 0.147690 18 1 0 -1.379265 2.878085 0.684772 19 1 0 0.144618 -1.475724 -1.119110 20 1 0 2.350821 -0.338123 -1.727660 21 1 0 2.717086 1.252565 -1.104081 22 1 0 -3.460994 1.903998 0.714064 23 1 0 4.793127 -0.865746 0.673583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5760923 0.4237078 0.3698574 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.0828443649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860545880 A.U. after 12 cycles Convg = 0.7078D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003260533 RMS 0.000646422 Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.72D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00668 0.01259 0.01437 0.01537 0.01932 Eigenvalues --- 0.01954 0.01982 0.01992 0.02004 0.02007 Eigenvalues --- 0.02110 0.02263 0.02498 0.02527 0.03564 Eigenvalues --- 0.04007 0.05066 0.06647 0.10473 0.10605 Eigenvalues --- 0.11059 0.13521 0.15834 0.15988 0.15998 Eigenvalues --- 0.16000 0.16002 0.16050 0.16250 0.17085 Eigenvalues --- 0.22065 0.22438 0.23512 0.23853 0.24373 Eigenvalues --- 0.24768 0.24999 0.25002 0.25167 0.27232 Eigenvalues --- 0.33846 0.34359 0.34391 0.34421 0.34486 Eigenvalues --- 0.34941 0.37874 0.40259 0.40548 0.43462 Eigenvalues --- 0.43672 0.43688 0.43724 0.43956 0.44495 Eigenvalues --- 0.45063 0.56765 0.73646 0.76711 0.78014 Eigenvalues --- 0.78863 0.87143 1.053811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.85884 -1.34363 0.31728 0.23006 -0.07476 DIIS coeff's: 0.01222 Cosine: 0.971 > 0.620 Length: 1.559 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04716667 RMS(Int)= 0.00165824 Iteration 2 RMS(Cart)= 0.00221344 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00001669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70740 -0.00142 0.00232 0.00014 0.00246 2.70986 R2 2.06448 0.00004 -0.00017 -0.00001 -0.00018 2.06430 R3 2.07458 0.00006 -0.00071 0.00022 -0.00049 2.07409 R4 2.07068 -0.00015 -0.00122 -0.00082 -0.00204 2.06864 R5 2.63821 -0.00016 0.00063 -0.00039 0.00024 2.63845 R6 2.63831 0.00005 -0.00009 -0.00026 -0.00035 2.63796 R7 2.05514 -0.00027 -0.00213 0.00090 -0.00123 2.05391 R8 2.63683 -0.00037 -0.00004 -0.00064 -0.00068 2.63615 R9 2.05846 -0.00030 -0.00275 0.00120 -0.00155 2.05690 R10 2.64841 -0.00042 0.00033 -0.00051 -0.00018 2.64824 R11 2.62834 0.00001 0.00064 -0.00013 0.00051 2.62885 R12 2.05436 -0.00027 -0.00259 0.00098 -0.00161 2.05275 R13 2.85006 0.00032 -0.00085 0.00106 0.00020 2.85026 R14 2.88094 -0.00075 -0.00202 -0.00058 -0.00260 2.87835 R15 2.07372 0.00007 0.00019 0.00016 0.00035 2.07407 R16 2.07281 -0.00000 -0.00012 -0.00013 -0.00025 2.07256 R17 2.65984 0.00048 -0.00082 0.00241 0.00159 2.66143 R18 2.59130 -0.00224 -0.00134 0.00073 -0.00061 2.59069 R19 2.60678 -0.00310 -0.00063 -0.00165 -0.00228 2.60451 R20 2.57774 -0.00326 0.00333 -0.00004 0.00329 2.58102 R21 2.28315 -0.00084 0.00036 -0.00120 -0.00084 2.28232 R22 1.83562 -0.00139 -0.00346 0.00103 -0.00242 1.83319 R23 1.84728 -0.00179 -0.00392 0.00071 -0.00321 1.84408 A1 1.85085 0.00014 -0.00267 0.00024 -0.00245 1.84840 A2 1.93637 -0.00017 -0.00224 -0.00104 -0.00328 1.93308 A3 1.94167 0.00014 -0.00014 0.00167 0.00153 1.94320 A4 1.91144 -0.00008 0.00051 -0.00104 -0.00055 1.91089 A5 1.90977 0.00000 0.00079 0.00056 0.00134 1.91111 A6 1.91266 -0.00003 0.00359 -0.00037 0.00323 1.91589 A7 2.11003 -0.00001 -0.00029 -0.00047 -0.00077 2.10926 A8 2.08029 -0.00005 -0.00004 0.00010 0.00006 2.08036 A9 2.09286 0.00006 0.00034 0.00035 0.00069 2.09355 A10 2.10156 0.00010 -0.00055 0.00102 0.00047 2.10203 A11 2.09409 0.00010 -0.00032 0.00030 -0.00002 2.09407 A12 2.08751 -0.00020 0.00086 -0.00134 -0.00049 2.08702 A13 2.12123 0.00006 0.00026 0.00043 0.00067 2.12190 A14 2.10921 0.00002 -0.00003 0.00044 0.00040 2.10961 A15 2.05262 -0.00008 -0.00017 -0.00083 -0.00102 2.05160 A16 1.99032 0.00017 -0.00014 0.00060 0.00046 1.99079 A17 1.94490 -0.00010 0.00004 -0.00011 -0.00007 1.94484 A18 1.94369 -0.00009 -0.00051 0.00021 -0.00029 1.94340 A19 1.86462 0.00003 -0.00021 0.00025 0.00004 1.86466 A20 1.86948 0.00001 0.00098 -0.00084 0.00014 1.86962 A21 1.84244 -0.00003 -0.00014 -0.00019 -0.00033 1.84211 A22 2.06423 0.00005 0.00026 0.00032 0.00056 2.06479 A23 2.11279 0.00003 0.00043 -0.00041 -0.00001 2.11278 A24 2.10613 -0.00007 -0.00062 0.00007 -0.00058 2.10555 A25 2.08190 -0.00007 0.00134 -0.00073 0.00061 2.08251 A26 2.15254 -0.00050 -0.00062 -0.00296 -0.00358 2.14896 A27 2.04874 0.00057 -0.00071 0.00368 0.00296 2.05170 A28 2.08740 -0.00012 -0.00092 -0.00060 -0.00160 2.08580 A29 2.09241 -0.00086 -0.00516 -0.00446 -0.00969 2.08272 A30 2.10212 0.00099 0.00610 0.00489 0.01092 2.11304 A31 1.92243 0.00086 -0.00158 0.00207 0.00048 1.92291 A32 2.21747 0.00032 0.00140 0.00033 0.00171 2.21918 A33 2.14328 -0.00118 0.00018 -0.00241 -0.00224 2.14105 A34 1.89436 -0.00027 0.00049 0.00099 0.00148 1.89584 A35 1.85160 -0.00071 0.00293 -0.00469 -0.00175 1.84984 A36 1.99574 0.00122 0.00532 0.00370 0.00902 2.00476 D1 -3.12302 0.00011 0.00170 0.00270 0.00440 -3.11863 D2 -1.04893 -0.00000 -0.00051 0.00103 0.00054 -1.04839 D3 1.08519 -0.00006 0.00245 0.00099 0.00343 1.08863 D4 -0.00079 -0.00000 -0.00330 0.00451 0.00122 0.00043 D5 -3.13443 -0.00001 -0.00194 0.00744 0.00553 -3.12890 D6 3.13773 0.00003 0.00137 -0.00331 -0.00195 3.13577 D7 0.00409 0.00002 0.00273 -0.00039 0.00235 0.00644 D8 -0.00369 0.00005 0.00306 -0.00850 -0.00545 -0.00914 D9 -3.13628 0.00004 0.00375 -0.00566 -0.00192 -3.13821 D10 3.14100 0.00002 -0.00164 -0.00061 -0.00225 3.13875 D11 0.00840 0.00001 -0.00095 0.00222 0.00128 0.00968 D12 0.00282 -0.00002 0.00320 0.00258 0.00580 0.00863 D13 -3.13656 0.00006 0.00547 0.00514 0.01063 -3.12593 D14 3.13649 -0.00001 0.00182 -0.00033 0.00151 3.13800 D15 -0.00289 0.00006 0.00409 0.00223 0.00634 0.00345 D16 0.00629 -0.00008 -0.00287 0.00558 0.00271 0.00899 D17 3.13891 -0.00007 -0.00355 0.00275 -0.00080 3.13811 D18 3.13025 0.00009 -0.00091 0.00761 0.00668 3.13693 D19 -0.02031 0.00010 -0.00159 0.00479 0.00317 -0.01714 D20 -0.00433 0.00006 0.00288 0.00136 0.00424 -0.00009 D21 3.08362 0.00012 -0.00073 -0.00200 -0.00269 3.08093 D22 -3.12884 -0.00011 0.00104 -0.00062 0.00038 -3.12846 D23 -0.04089 -0.00005 -0.00257 -0.00398 -0.00656 -0.04745 D24 1.63929 0.00009 0.01733 0.01116 0.02850 1.66779 D25 -1.49308 0.00008 0.01804 0.01406 0.03210 -1.46098 D26 -2.53118 0.00018 0.01699 0.01184 0.02884 -2.50234 D27 0.61964 0.00017 0.01769 0.01475 0.03244 0.65207 D28 -0.47889 0.00002 0.01652 0.01167 0.02820 -0.45069 D29 2.67192 0.00001 0.01723 0.01457 0.03180 2.70372 D30 -3.12096 -0.00001 0.00534 -0.00244 0.00289 -3.11806 D31 0.02149 0.00009 0.00295 0.00982 0.01276 0.03426 D32 1.00546 -0.00002 0.00553 -0.00288 0.00265 1.00810 D33 -2.13528 0.00008 0.00314 0.00937 0.01252 -2.12277 D34 -0.96215 -0.00000 0.00533 -0.00239 0.00293 -0.95921 D35 2.18030 0.00010 0.00294 0.00986 0.01280 2.19310 D36 -0.00030 -0.00001 -0.00300 -0.00546 -0.00846 -0.00876 D37 -3.08795 -0.00001 0.00103 -0.00179 -0.00075 -3.08870 D38 3.13921 -0.00008 -0.00516 -0.00787 -0.01303 3.12618 D39 0.05156 -0.00008 -0.00114 -0.00420 -0.00532 0.04625 D40 -0.00505 -0.00003 -0.00195 -0.00080 -0.00274 -0.00779 D41 3.13871 0.00004 0.00030 0.00172 0.00201 3.14072 D42 1.84349 0.00094 0.06324 0.03608 0.09931 1.94280 D43 -1.35220 0.00096 0.05934 0.03251 0.09186 -1.26034 D44 -3.13896 0.00006 -0.00096 0.00625 0.00527 -3.13368 D45 0.00182 -0.00004 0.00131 -0.00538 -0.00407 -0.00225 Item Value Threshold Converged? Maximum Force 0.003261 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.219291 0.010000 NO RMS Displacement 0.047546 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.985053 0.000000 3 C 4.370822 1.396210 0.000000 4 C 3.376452 2.401597 2.776663 0.000000 5 C 5.820990 2.528992 3.815228 2.528484 0.000000 6 C 4.601670 1.395950 2.428394 1.401386 1.508292 7 C 3.085833 2.422563 1.394990 2.418411 4.327065 8 C 2.370221 2.792071 2.419414 1.391125 3.816538 9 C 6.197185 3.435971 4.657013 3.332611 1.523156 10 O 3.048762 3.696237 2.432220 3.650498 5.696759 11 O 7.460882 4.591809 5.896771 4.534208 2.370741 12 O 5.754716 3.635976 4.633547 3.441691 2.449596 13 O 1.433998 4.168975 3.687277 2.390228 4.916952 14 H 1.092378 5.986664 5.371936 4.206176 6.669920 15 H 1.097560 4.980759 4.581588 3.312348 5.529387 16 H 1.094679 5.020492 4.152844 3.898604 6.284265 17 H 6.045217 1.086884 2.147368 3.392494 2.739150 18 H 5.134715 2.157087 1.088467 3.865109 4.684956 19 H 3.518422 3.396987 3.862502 1.086266 2.751861 20 H 5.990669 3.368792 4.541546 2.724359 1.097548 21 H 6.726325 2.679335 4.057897 3.406132 1.096754 22 H 3.959738 3.842095 2.455735 4.331820 6.107103 23 H 7.806837 5.239237 6.485015 5.140187 3.204935 6 7 8 9 10 6 C 0.000000 7 C 2.818789 0.000000 8 C 2.437365 1.408367 0.000000 9 C 2.543317 5.137151 4.581311 0.000000 10 O 4.188687 1.370932 2.376809 6.468404 0.000000 11 O 3.725387 6.440749 5.850948 1.365819 7.788872 12 O 2.897604 5.002001 4.482796 1.207750 6.236122 13 O 3.684206 2.426207 1.378245 5.589840 2.754564 14 H 5.518418 4.036931 3.262442 7.059436 3.837220 15 H 4.467477 3.492789 2.666141 5.645175 3.726284 16 H 4.938389 2.876415 2.690310 6.674507 2.444857 17 H 2.155227 3.400328 3.878888 3.541183 4.574876 18 H 3.411609 2.151679 3.406342 5.481525 2.689016 19 H 2.169346 3.388832 2.124376 3.375721 4.499755 20 H 2.165474 4.835897 4.083947 2.119686 6.171153 21 H 2.163845 4.838956 4.575024 2.122845 6.193004 22 H 4.616872 1.915705 3.184186 6.883655 0.970084 23 H 4.419403 6.999189 6.403675 1.884663 8.312201 11 12 13 14 15 11 O 0.000000 12 O 2.259455 0.000000 13 O 6.808972 5.420746 0.000000 14 H 8.266478 6.647115 2.026877 0.000000 15 H 6.884340 5.058314 2.092036 1.788241 0.000000 16 H 7.997388 6.167929 2.096906 1.786027 1.793275 17 H 4.506400 3.852666 5.255715 7.061006 5.993791 18 H 6.674346 5.428897 4.572211 6.121909 5.400891 19 H 4.417073 3.533545 2.580200 4.153627 3.331408 20 H 2.579936 3.114140 4.975849 6.707986 5.738882 21 H 2.562810 3.135968 5.765465 7.604370 6.501410 22 H 8.192008 6.654051 3.714286 4.750092 4.572222 23 H 0.975844 2.287949 7.310177 8.606711 7.117226 16 17 18 19 20 16 H 0.000000 17 H 6.031402 0.000000 18 H 4.721788 2.470322 0.000000 19 H 4.286134 4.307004 4.950915 0.000000 20 H 6.602402 3.685261 5.475907 2.572140 0.000000 21 H 7.097519 2.471636 4.749268 3.757672 1.747192 22 H 3.241297 4.548399 2.293055 5.270503 6.684691 23 H 8.335677 5.150297 7.238780 4.984870 3.463048 21 22 23 21 H 0.000000 22 H 6.466555 0.000000 23 H 3.456317 8.715418 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926950 -2.023832 0.463946 2 6 0 0.308642 1.740261 0.002108 3 6 0 -1.043278 1.916971 0.302919 4 6 0 -0.145720 -0.508937 -0.706643 5 6 0 2.235548 0.331676 -0.833789 6 6 0 0.775401 0.528976 -0.511310 7 6 0 -1.954701 0.881526 0.095174 8 6 0 -1.495915 -0.349660 -0.411972 9 6 0 3.032878 -0.335178 0.279572 10 8 0 -3.295667 1.000561 0.354200 11 8 0 4.344951 -0.447366 -0.082840 12 8 0 2.612723 -0.734361 1.339186 13 8 0 -2.373095 -1.375935 -0.689234 14 1 0 -3.572985 -2.816819 0.080407 15 1 0 -2.133525 -2.464421 1.081195 16 1 0 -3.520478 -1.327786 1.065249 17 1 0 1.000275 2.562367 0.166742 18 1 0 -1.393800 2.871364 0.691543 19 1 0 0.171277 -1.467326 -1.107862 20 1 0 2.368084 -0.284218 -1.732522 21 1 0 2.727796 1.286155 -1.056345 22 1 0 -3.467183 1.891996 0.696234 23 1 0 4.793811 -0.885323 0.664816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5878522 0.4226571 0.3686881 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.0811474453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860721196 A.U. after 12 cycles Convg = 0.6783D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004158491 RMS 0.000588312 Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.04D+00 RLast= 1.60D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00431 0.01215 0.01469 0.01529 0.01936 Eigenvalues --- 0.01954 0.01983 0.01995 0.02004 0.02098 Eigenvalues --- 0.02230 0.02281 0.02515 0.02523 0.03564 Eigenvalues --- 0.04007 0.05071 0.06633 0.10464 0.10628 Eigenvalues --- 0.11069 0.13548 0.15864 0.15964 0.15999 Eigenvalues --- 0.15999 0.16007 0.16023 0.16237 0.17444 Eigenvalues --- 0.22065 0.22368 0.22612 0.23534 0.24084 Eigenvalues --- 0.24642 0.24991 0.24999 0.25162 0.26703 Eigenvalues --- 0.33853 0.34370 0.34390 0.34420 0.34487 Eigenvalues --- 0.34942 0.37244 0.40220 0.40427 0.43208 Eigenvalues --- 0.43672 0.43691 0.43733 0.43992 0.44494 Eigenvalues --- 0.45105 0.55796 0.65407 0.76866 0.78155 Eigenvalues --- 0.80011 0.93147 1.007521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.46117 -0.08369 -1.13590 0.58369 0.22621 DIIS coeff's: -0.03508 -0.01639 Cosine: 0.904 > 0.560 Length: 1.302 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02882631 RMS(Int)= 0.00067151 Iteration 2 RMS(Cart)= 0.00087199 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70986 -0.00170 -0.00427 -0.00001 -0.00428 2.70559 R2 2.06430 0.00006 0.00027 -0.00020 0.00007 2.06437 R3 2.07409 0.00015 0.00050 0.00001 0.00052 2.07460 R4 2.06864 -0.00005 -0.00015 -0.00094 -0.00109 2.06755 R5 2.63845 -0.00021 -0.00052 0.00000 -0.00052 2.63793 R6 2.63796 -0.00003 -0.00035 0.00000 -0.00035 2.63761 R7 2.05391 0.00016 -0.00100 0.00048 -0.00052 2.05340 R8 2.63615 -0.00015 0.00004 -0.00006 -0.00003 2.63612 R9 2.05690 0.00027 -0.00154 0.00117 -0.00037 2.05654 R10 2.64824 -0.00041 -0.00148 0.00033 -0.00115 2.64708 R11 2.62885 0.00009 0.00109 0.00001 0.00110 2.62995 R12 2.05275 0.00020 -0.00125 0.00065 -0.00059 2.05215 R13 2.85026 0.00032 0.00122 -0.00009 0.00113 2.85139 R14 2.87835 -0.00024 -0.00371 0.00053 -0.00319 2.87516 R15 2.07407 0.00001 0.00069 -0.00036 0.00033 2.07440 R16 2.07256 0.00006 0.00038 -0.00015 0.00023 2.07279 R17 2.66143 0.00029 0.00090 0.00121 0.00210 2.66353 R18 2.59069 -0.00142 -0.00574 0.00145 -0.00429 2.58639 R19 2.60451 -0.00280 -0.00637 -0.00138 -0.00775 2.59676 R20 2.58102 -0.00416 -0.00520 -0.00129 -0.00649 2.57454 R21 2.28232 -0.00020 0.00177 -0.00121 0.00056 2.28287 R22 1.83319 -0.00022 -0.00333 0.00091 -0.00242 1.83077 R23 1.84408 -0.00026 -0.00439 0.00140 -0.00299 1.84108 A1 1.84840 0.00013 0.00039 -0.00093 -0.00052 1.84788 A2 1.93308 0.00001 -0.00073 -0.00009 -0.00080 1.93228 A3 1.94320 0.00018 0.00212 0.00110 0.00323 1.94644 A4 1.91089 -0.00012 -0.00140 -0.00056 -0.00195 1.90894 A5 1.91111 0.00001 -0.00041 0.00123 0.00083 1.91194 A6 1.91589 -0.00021 -0.00011 -0.00075 -0.00084 1.91505 A7 2.10926 -0.00012 -0.00053 -0.00110 -0.00161 2.10765 A8 2.08036 0.00005 -0.00018 0.00074 0.00056 2.08091 A9 2.09355 0.00007 0.00071 0.00035 0.00106 2.09461 A10 2.10203 0.00026 0.00071 0.00147 0.00220 2.10424 A11 2.09407 0.00005 0.00053 -0.00019 0.00034 2.09441 A12 2.08702 -0.00031 -0.00126 -0.00131 -0.00257 2.08445 A13 2.12190 0.00024 0.00118 0.00095 0.00213 2.12404 A14 2.10961 -0.00003 -0.00041 0.00042 -0.00001 2.10959 A15 2.05160 -0.00021 -0.00066 -0.00138 -0.00206 2.04954 A16 1.99079 0.00020 0.00137 0.00005 0.00142 1.99220 A17 1.94484 -0.00004 -0.00128 0.00046 -0.00081 1.94403 A18 1.94340 -0.00017 -0.00150 0.00014 -0.00136 1.94204 A19 1.86466 -0.00011 0.00162 -0.00218 -0.00056 1.86410 A20 1.86962 0.00013 0.00191 0.00073 0.00264 1.87226 A21 1.84211 -0.00002 -0.00221 0.00080 -0.00140 1.84071 A22 2.06479 0.00000 0.00018 0.00008 0.00027 2.06506 A23 2.11278 0.00005 0.00046 -0.00026 0.00018 2.11296 A24 2.10555 -0.00005 -0.00059 0.00017 -0.00044 2.10511 A25 2.08251 -0.00014 0.00002 -0.00052 -0.00051 2.08200 A26 2.14896 -0.00029 -0.00112 -0.00235 -0.00349 2.14547 A27 2.05170 0.00043 0.00110 0.00287 0.00395 2.05565 A28 2.08580 -0.00024 -0.00155 -0.00094 -0.00252 2.08329 A29 2.08272 -0.00054 -0.00434 -0.00341 -0.00780 2.07492 A30 2.11304 0.00078 0.00599 0.00422 0.01016 2.12320 A31 1.92291 0.00065 0.00299 0.00101 0.00395 1.92686 A32 2.21918 0.00011 -0.00079 0.00058 -0.00026 2.21892 A33 2.14105 -0.00076 -0.00222 -0.00140 -0.00367 2.13738 A34 1.89584 -0.00042 -0.00041 0.00039 -0.00003 1.89581 A35 1.84984 -0.00052 -0.00210 -0.00070 -0.00280 1.84704 A36 2.00476 0.00112 0.01164 0.00158 0.01321 2.01797 D1 -3.11863 0.00012 0.00145 0.00359 0.00505 -3.11358 D2 -1.04839 0.00005 -0.00033 0.00232 0.00199 -1.04639 D3 1.08863 -0.00008 0.00054 0.00207 0.00261 1.09124 D4 0.00043 -0.00005 -0.00207 0.00090 -0.00116 -0.00073 D5 -3.12890 -0.00007 -0.00249 0.00361 0.00114 -3.12776 D6 3.13577 0.00004 0.00300 -0.00309 -0.00010 3.13567 D7 0.00644 0.00002 0.00259 -0.00039 0.00221 0.00865 D8 -0.00914 0.00012 0.00506 -0.00463 0.00042 -0.00872 D9 -3.13821 0.00008 0.00408 -0.00413 -0.00005 -3.13826 D10 3.13875 0.00003 -0.00005 -0.00060 -0.00065 3.13810 D11 0.00968 -0.00002 -0.00102 -0.00010 -0.00112 0.00856 D12 0.00863 -0.00002 -0.00002 0.00356 0.00354 0.01216 D13 -3.12593 0.00004 0.00450 0.00497 0.00945 -3.11647 D14 3.13800 0.00000 0.00037 0.00087 0.00127 3.13927 D15 0.00345 0.00007 0.00489 0.00228 0.00718 0.01063 D16 0.00899 -0.00012 -0.00614 0.00399 -0.00217 0.00683 D17 3.13811 -0.00008 -0.00517 0.00349 -0.00168 3.13643 D18 3.13693 0.00005 0.00208 0.00360 0.00565 -3.14061 D19 -0.01714 0.00009 0.00306 0.00310 0.00613 -0.01101 D20 -0.00009 0.00005 0.00417 0.00040 0.00457 0.00448 D21 3.08093 0.00015 0.00402 -0.00177 0.00221 3.08313 D22 -3.12846 -0.00012 -0.00374 0.00076 -0.00300 -3.13146 D23 -0.04745 -0.00002 -0.00390 -0.00141 -0.00536 -0.05281 D24 1.66779 0.00017 0.01487 0.01364 0.02852 1.69631 D25 -1.46098 0.00013 0.01387 0.01415 0.02802 -1.43296 D26 -2.50234 0.00015 0.01703 0.01115 0.02820 -2.47414 D27 0.65207 0.00011 0.01603 0.01167 0.02770 0.67977 D28 -0.45069 -0.00001 0.01250 0.01255 0.02505 -0.42564 D29 2.70372 -0.00005 0.01150 0.01306 0.02455 2.72827 D30 -3.11806 0.00023 0.00265 0.01475 0.01741 -3.10065 D31 0.03426 -0.00011 0.00535 -0.00517 0.00017 0.03443 D32 1.00810 0.00022 0.00217 0.01574 0.01792 1.02602 D33 -2.12277 -0.00012 0.00487 -0.00418 0.00068 -2.12208 D34 -0.95921 0.00023 0.00307 0.01550 0.01857 -0.94064 D35 2.19310 -0.00011 0.00576 -0.00443 0.00133 2.19444 D36 -0.00876 0.00002 -0.00101 -0.00418 -0.00517 -0.01393 D37 -3.08870 -0.00003 -0.00034 -0.00169 -0.00209 -3.09078 D38 3.12618 -0.00004 -0.00531 -0.00553 -0.01082 3.11537 D39 0.04625 -0.00009 -0.00464 -0.00305 -0.00773 0.03852 D40 -0.00779 -0.00002 -0.00240 -0.00006 -0.00245 -0.01025 D41 3.14072 0.00005 0.00206 0.00134 0.00340 -3.13907 D42 1.94280 0.00029 0.04228 0.01627 0.05854 2.00134 D43 -1.26034 0.00035 0.04178 0.01387 0.05565 -1.20469 D44 -3.13368 -0.00016 0.00135 -0.00922 -0.00785 -3.14153 D45 -0.00225 0.00017 -0.00119 0.00966 0.00846 0.00621 Item Value Threshold Converged? Maximum Force 0.004158 0.002500 NO RMS Force 0.000588 0.001667 YES Maximum Displacement 0.133776 0.010000 NO RMS Displacement 0.028876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.998197 0.000000 3 C 4.368976 1.395935 0.000000 4 C 3.401409 2.401106 2.774421 0.000000 5 C 5.851773 2.529488 3.814767 2.528166 0.000000 6 C 4.624866 1.395764 2.426881 1.400777 1.508889 7 C 3.076652 2.423836 1.394976 2.418102 4.327990 8 C 2.374795 2.794537 2.420006 1.391709 3.817884 9 C 6.222600 3.450119 4.667051 3.318519 1.521470 10 O 3.027239 3.693344 2.427914 3.650444 5.695491 11 O 7.495337 4.594618 5.897697 4.528326 2.369831 12 O 5.770395 3.659495 4.651873 3.418092 2.448147 13 O 1.431735 4.167129 3.688393 2.381736 4.907884 14 H 1.092416 5.994463 5.373860 4.215512 6.682579 15 H 1.097834 4.996407 4.567924 3.360051 5.588591 16 H 1.094103 5.048072 4.161400 3.932937 6.330499 17 H 6.058530 1.086611 2.147241 3.392064 2.740505 18 H 5.125211 2.156885 1.088272 3.862666 4.685159 19 H 3.549442 3.396188 3.859958 1.085951 2.750925 20 H 6.032759 3.362650 4.535656 2.731101 1.097725 21 H 6.752733 2.673821 4.053582 3.408846 1.096875 22 H 3.938421 3.835892 2.449376 4.328819 6.102334 23 H 7.833796 5.241813 6.484690 5.125727 3.200702 6 7 8 9 10 6 C 0.000000 7 C 2.819122 0.000000 8 C 2.438794 1.409481 0.000000 9 C 2.543567 5.138848 4.571897 0.000000 10 O 4.186817 1.368659 2.378671 6.470136 0.000000 11 O 3.724328 6.439823 5.846395 1.362386 7.787439 12 O 2.897935 5.004542 4.465066 1.208044 6.240649 13 O 3.677463 2.430550 1.374146 5.562629 2.769132 14 H 5.528288 4.036023 3.262921 7.061000 3.837554 15 H 4.508671 3.468818 2.672826 5.696270 3.679048 16 H 4.975533 2.871804 2.701738 6.732831 2.410631 17 H 2.155479 3.401135 3.881076 3.565674 4.570703 18 H 3.410385 2.149928 3.405942 5.497799 2.681229 19 H 2.168526 3.387969 2.123343 3.347758 4.500246 20 H 2.165560 4.835639 4.089424 2.117927 6.168527 21 H 2.163491 4.839021 4.578926 2.123448 6.189429 22 H 4.611700 1.912751 3.184283 6.887698 0.968801 23 H 4.414077 6.993436 6.390472 1.878647 8.306843 11 12 13 14 15 11 O 0.000000 12 O 2.254388 0.000000 13 O 6.790205 5.380368 0.000000 14 H 8.278067 6.637156 2.024583 0.000000 15 H 6.949930 5.089446 2.089711 1.787263 0.000000 16 H 8.059139 6.231050 2.096735 1.786109 1.792498 17 H 4.513579 3.891505 5.253631 7.069138 6.009400 18 H 6.678249 5.457623 4.574239 6.120829 5.372819 19 H 4.405967 3.487207 2.567549 4.163389 3.399471 20 H 2.587956 3.112436 4.972725 6.729729 5.823397 21 H 2.557996 3.137005 5.762070 7.616846 6.550601 22 H 8.189169 6.665890 3.726830 4.750889 4.520946 23 H 0.974259 2.278015 7.279964 8.609091 7.172389 16 17 18 19 20 16 H 0.000000 17 H 6.060116 0.000000 18 H 4.719897 2.470672 0.000000 19 H 4.323336 4.306406 4.948170 0.000000 20 H 6.651046 3.676357 5.468263 2.586442 0.000000 21 H 7.135469 2.462845 4.744116 3.763192 1.746500 22 H 3.211199 4.540622 2.282784 5.268066 6.676031 23 H 8.397517 5.160886 7.243733 4.961180 3.467975 21 22 23 21 H 0.000000 22 H 6.457566 0.000000 23 H 3.449680 8.711038 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961206 -2.008740 0.447557 2 6 0 0.306061 1.748410 0.010784 3 6 0 -1.047195 1.916235 0.309394 4 6 0 -0.136043 -0.501960 -0.700333 5 6 0 2.241196 0.349554 -0.823939 6 6 0 0.779223 0.539881 -0.502764 7 6 0 -1.954172 0.877457 0.098937 8 6 0 -1.488126 -0.353148 -0.406086 9 6 0 3.033277 -0.348644 0.271506 10 8 0 -3.294621 0.998419 0.347517 11 8 0 4.348280 -0.434190 -0.074245 12 8 0 2.608730 -0.777628 1.317977 13 8 0 -2.346496 -1.388749 -0.687171 14 1 0 -3.578500 -2.816931 0.048624 15 1 0 -2.201425 -2.428548 1.119667 16 1 0 -3.591789 -1.303813 0.997562 17 1 0 0.992634 2.573866 0.178007 18 1 0 -1.404886 2.868076 0.697195 19 1 0 0.187168 -1.459893 -1.096802 20 1 0 2.376324 -0.241398 -1.739097 21 1 0 2.733717 1.309739 -1.020415 22 1 0 -3.467378 1.889764 0.685502 23 1 0 4.788899 -0.887954 0.666791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5919180 0.4227790 0.3680254 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.3054621540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860815283 A.U. after 12 cycles Convg = 0.6028D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001612374 RMS 0.000284405 Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.15D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00306 0.01240 0.01521 0.01527 0.01932 Eigenvalues --- 0.01955 0.01984 0.02000 0.02006 0.02107 Eigenvalues --- 0.02260 0.02478 0.02514 0.02925 0.03564 Eigenvalues --- 0.04008 0.05079 0.06612 0.10456 0.10602 Eigenvalues --- 0.11062 0.13622 0.15564 0.15963 0.15999 Eigenvalues --- 0.15999 0.16003 0.16051 0.16248 0.17387 Eigenvalues --- 0.20567 0.22072 0.22716 0.23549 0.24258 Eigenvalues --- 0.24619 0.24995 0.25013 0.25173 0.26564 Eigenvalues --- 0.33800 0.34357 0.34379 0.34401 0.34456 Eigenvalues --- 0.34931 0.37163 0.40070 0.40326 0.42915 Eigenvalues --- 0.43648 0.43690 0.43745 0.44009 0.44495 Eigenvalues --- 0.45516 0.48224 0.63691 0.76887 0.78233 Eigenvalues --- 0.79597 0.89470 0.997511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.68645 0.86693 -0.69142 -0.18106 0.26791 DIIS coeff's: 0.05795 0.01562 -0.02238 Cosine: 0.654 > 0.500 Length: 0.768 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00839391 RMS(Int)= 0.00004574 Iteration 2 RMS(Cart)= 0.00005263 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70559 -0.00059 -0.00228 -0.00034 -0.00262 2.70297 R2 2.06437 0.00002 0.00023 -0.00017 0.00006 2.06443 R3 2.07460 0.00009 0.00049 -0.00009 0.00040 2.07500 R4 2.06755 0.00013 0.00042 -0.00029 0.00014 2.06769 R5 2.63793 -0.00007 -0.00051 0.00022 -0.00029 2.63765 R6 2.63761 0.00004 -0.00025 0.00026 0.00002 2.63763 R7 2.05340 0.00032 0.00037 -0.00004 0.00033 2.05373 R8 2.63612 0.00002 -0.00004 0.00021 0.00017 2.63630 R9 2.05654 0.00047 0.00015 0.00049 0.00063 2.05717 R10 2.64708 -0.00012 -0.00097 0.00048 -0.00049 2.64659 R11 2.62995 0.00012 0.00028 0.00024 0.00052 2.63047 R12 2.05215 0.00037 0.00034 0.00008 0.00043 2.05258 R13 2.85139 0.00005 0.00105 -0.00070 0.00035 2.85174 R14 2.87516 0.00041 -0.00122 0.00102 -0.00020 2.87496 R15 2.07440 0.00010 0.00041 -0.00015 0.00026 2.07466 R16 2.07279 -0.00010 0.00024 -0.00031 -0.00007 2.07272 R17 2.66353 -0.00023 0.00076 -0.00063 0.00013 2.66367 R18 2.58639 0.00069 -0.00215 0.00115 -0.00100 2.58539 R19 2.59676 -0.00054 -0.00223 -0.00073 -0.00296 2.59380 R20 2.57454 -0.00161 -0.00241 -0.00156 -0.00398 2.57056 R21 2.28287 0.00031 0.00093 -0.00033 0.00060 2.28347 R22 1.83077 0.00099 -0.00025 0.00041 0.00016 1.83093 R23 1.84108 0.00127 -0.00080 0.00111 0.00031 1.84139 A1 1.84788 0.00011 0.00121 -0.00076 0.00046 1.84834 A2 1.93228 0.00009 0.00016 0.00043 0.00060 1.93288 A3 1.94644 -0.00002 0.00100 -0.00019 0.00082 1.94725 A4 1.90894 -0.00003 -0.00082 0.00017 -0.00063 1.90831 A5 1.91194 0.00001 -0.00070 0.00091 0.00021 1.91215 A6 1.91505 -0.00014 -0.00090 -0.00053 -0.00142 1.91363 A7 2.10765 -0.00008 0.00007 -0.00080 -0.00072 2.10693 A8 2.08091 0.00005 -0.00026 0.00062 0.00036 2.08127 A9 2.09461 0.00003 0.00018 0.00019 0.00037 2.09497 A10 2.10424 0.00014 0.00024 0.00083 0.00108 2.10532 A11 2.09441 0.00001 0.00041 -0.00022 0.00019 2.09460 A12 2.08445 -0.00015 -0.00065 -0.00061 -0.00126 2.08319 A13 2.12404 0.00012 0.00027 0.00072 0.00099 2.12502 A14 2.10959 -0.00000 -0.00023 0.00023 -0.00001 2.10958 A15 2.04954 -0.00012 0.00000 -0.00096 -0.00097 2.04858 A16 1.99220 0.00008 0.00073 -0.00018 0.00055 1.99275 A17 1.94403 -0.00011 -0.00074 0.00019 -0.00055 1.94348 A18 1.94204 0.00004 -0.00052 0.00012 -0.00040 1.94164 A19 1.86410 0.00010 0.00151 -0.00090 0.00061 1.86471 A20 1.87226 -0.00014 0.00016 -0.00002 0.00014 1.87240 A21 1.84071 0.00002 -0.00121 0.00084 -0.00037 1.84034 A22 2.06506 -0.00007 0.00005 -0.00019 -0.00013 2.06493 A23 2.11296 -0.00000 0.00007 -0.00002 0.00004 2.11300 A24 2.10511 0.00007 -0.00012 0.00023 0.00010 2.10521 A25 2.08200 -0.00005 -0.00037 -0.00000 -0.00037 2.08163 A26 2.14547 0.00019 -0.00012 -0.00011 -0.00024 2.14523 A27 2.05565 -0.00014 0.00049 0.00013 0.00061 2.05626 A28 2.08329 -0.00006 -0.00030 -0.00055 -0.00084 2.08245 A29 2.07492 0.00022 -0.00028 -0.00049 -0.00077 2.07415 A30 2.12320 -0.00016 0.00061 0.00109 0.00171 2.12491 A31 1.92686 -0.00003 0.00169 -0.00043 0.00128 1.92814 A32 2.21892 -0.00016 -0.00097 0.00018 -0.00078 2.21815 A33 2.13738 0.00019 -0.00076 0.00025 -0.00049 2.13689 A34 1.89581 -0.00014 -0.00009 -0.00043 -0.00053 1.89528 A35 1.84704 0.00004 -0.00236 0.00220 -0.00016 1.84688 A36 2.01797 -0.00004 0.00394 -0.00058 0.00336 2.02133 D1 -3.11358 0.00006 -0.00041 0.00310 0.00269 -3.11089 D2 -1.04639 0.00013 -0.00054 0.00308 0.00253 -1.04387 D3 1.09124 -0.00000 -0.00087 0.00257 0.00171 1.09294 D4 -0.00073 -0.00003 0.00076 -0.00206 -0.00130 -0.00204 D5 -3.12776 -0.00007 0.00002 -0.00224 -0.00222 -3.12998 D6 3.13567 0.00003 0.00116 -0.00029 0.00087 3.13654 D7 0.00865 -0.00001 0.00042 -0.00047 -0.00005 0.00860 D8 -0.00872 0.00006 0.00079 0.00129 0.00208 -0.00663 D9 -3.13826 0.00003 0.00078 -0.00031 0.00047 -3.13779 D10 3.13810 -0.00000 0.00039 -0.00049 -0.00010 3.13800 D11 0.00856 -0.00003 0.00038 -0.00209 -0.00172 0.00684 D12 0.01216 -0.00002 -0.00134 0.00131 -0.00004 0.01212 D13 -3.11647 -0.00008 0.00002 -0.00041 -0.00041 -3.11688 D14 3.13927 0.00002 -0.00062 0.00149 0.00088 3.14015 D15 0.01063 -0.00004 0.00075 -0.00023 0.00051 0.01115 D16 0.00683 -0.00003 -0.00177 0.00020 -0.00158 0.00524 D17 3.13643 -0.00000 -0.00176 0.00179 0.00002 3.13645 D18 -3.14061 -0.00001 0.00159 -0.00101 0.00056 -3.14005 D19 -0.01101 0.00002 0.00160 0.00058 0.00216 -0.00885 D20 0.00448 -0.00002 0.00119 -0.00092 0.00028 0.00476 D21 3.08313 0.00005 0.00207 0.00006 0.00208 3.08521 D22 -3.13146 -0.00004 -0.00205 0.00025 -0.00179 -3.13325 D23 -0.05281 0.00002 -0.00117 0.00123 0.00001 -0.05280 D24 1.69631 0.00003 -0.00037 0.01184 0.01147 1.70778 D25 -1.43296 -0.00000 -0.00038 0.01021 0.00983 -1.42313 D26 -2.47414 0.00014 0.00159 0.01067 0.01226 -2.46188 D27 0.67977 0.00011 0.00158 0.00904 0.01061 0.69039 D28 -0.42564 0.00012 -0.00072 0.01191 0.01119 -0.41445 D29 2.72827 0.00009 -0.00073 0.01028 0.00954 2.73782 D30 -3.10065 -0.00025 -0.00548 0.00405 -0.00143 -3.10209 D31 0.03443 0.00032 0.00519 0.00456 0.00975 0.04418 D32 1.02602 -0.00024 -0.00613 0.00459 -0.00155 1.02447 D33 -2.12208 0.00033 0.00453 0.00510 0.00964 -2.11245 D34 -0.94064 -0.00024 -0.00552 0.00405 -0.00147 -0.94212 D35 2.19444 0.00033 0.00514 0.00457 0.00971 2.20415 D36 -0.01393 0.00005 0.00039 0.00016 0.00056 -0.01337 D37 -3.09078 -0.00004 -0.00037 -0.00078 -0.00120 -3.09198 D38 3.11537 0.00010 -0.00091 0.00180 0.00090 3.11627 D39 0.03852 0.00002 -0.00166 0.00085 -0.00086 0.03766 D40 -0.01025 0.00003 -0.00063 0.00105 0.00042 -0.00982 D41 -3.13907 -0.00003 0.00072 -0.00065 0.00007 -3.13900 D42 2.00134 0.00012 0.00331 0.00484 0.00815 2.00949 D43 -1.20469 0.00019 0.00413 0.00578 0.00990 -1.19479 D44 -3.14153 0.00029 0.00505 0.00062 0.00566 -3.13587 D45 0.00621 -0.00025 -0.00504 0.00013 -0.00490 0.00131 Item Value Threshold Converged? Maximum Force 0.001612 0.002500 YES RMS Force 0.000284 0.001667 YES Maximum Displacement 0.041366 0.010000 NO RMS Displacement 0.008392 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.999985 0.000000 3 C 4.368079 1.395784 0.000000 4 C 3.404510 2.400798 2.773196 0.000000 5 C 5.855648 2.529691 3.814510 2.528180 0.000000 6 C 4.627622 1.395774 2.426263 1.400517 1.509074 7 C 3.074576 2.424534 1.395068 2.417805 4.328516 8 C 2.374801 2.795442 2.419882 1.391983 3.818592 9 C 6.222721 3.456175 4.671171 3.314129 1.521364 10 O 3.022793 3.693189 2.427376 3.650183 5.695539 11 O 7.494284 4.598244 5.899753 4.523509 2.369109 12 O 5.761622 3.671937 4.661110 3.406704 2.447859 13 O 1.430348 4.166467 3.687610 2.380083 4.906212 14 H 1.092450 5.995390 5.374020 4.215701 6.682857 15 H 1.098044 4.997873 4.563958 3.367081 5.596898 16 H 1.094176 5.053779 4.163838 3.938733 6.338288 17 H 6.060441 1.086786 2.147469 3.392064 2.741111 18 H 5.122852 2.157145 1.088608 3.861783 4.685593 19 H 3.552909 3.396136 3.858954 1.086177 2.750971 20 H 6.040877 3.359846 4.532993 2.733774 1.097861 21 H 6.755928 2.671552 4.051857 3.409919 1.096838 22 H 3.934437 3.834700 2.448169 4.327872 6.101478 23 H 7.828260 5.248222 6.488923 5.117789 3.199982 6 7 8 9 10 6 C 0.000000 7 C 2.819464 0.000000 8 C 2.439478 1.409551 0.000000 9 C 2.544086 5.139958 4.569427 0.000000 10 O 4.186680 1.368130 2.378720 6.470467 0.000000 11 O 3.723538 6.439256 5.842819 1.360282 7.786084 12 O 2.898138 5.005452 4.456879 1.208360 6.240469 13 O 3.676051 2.430406 1.372578 5.554827 2.770876 14 H 5.528583 4.035920 3.262264 7.055364 3.838183 15 H 4.513933 3.463357 2.673372 5.700254 3.668620 16 H 4.981983 2.871834 2.704081 6.740786 2.404720 17 H 2.155857 3.401933 3.882152 3.575382 4.570502 18 H 3.410327 2.149509 3.405715 5.504188 2.679642 19 H 2.168472 3.387650 2.123158 3.338627 4.500084 20 H 2.165436 4.835557 4.091523 2.118396 6.168241 21 H 2.163342 4.839295 4.580463 2.123433 6.189227 22 H 4.610682 1.912003 3.184077 6.889026 0.968886 23 H 4.413093 6.992497 6.384055 1.876831 8.304889 11 12 13 14 15 11 O 0.000000 12 O 2.252479 0.000000 13 O 6.781474 5.362940 0.000000 14 H 8.270971 6.620683 2.023765 0.000000 15 H 6.953627 5.082040 2.089087 1.787064 0.000000 16 H 8.065318 6.234799 2.096148 1.786330 1.791836 17 H 4.520895 3.911460 5.253159 7.070248 6.010753 18 H 6.682689 5.471539 4.573598 6.120582 5.365897 19 H 4.397371 3.465451 2.565174 4.162568 3.409623 20 H 2.587853 3.110139 4.973817 6.733958 5.839581 21 H 2.558785 3.139468 5.762260 7.617776 6.556360 22 H 8.188628 6.669588 3.728442 4.752125 4.509898 23 H 0.974424 2.275476 7.266187 8.596029 7.170839 16 17 18 19 20 16 H 0.000000 17 H 6.066098 0.000000 18 H 4.720175 2.471294 0.000000 19 H 4.328883 4.306702 4.947504 0.000000 20 H 6.660879 3.672598 5.465525 2.592219 0.000000 21 H 7.141657 2.459300 4.742621 3.765556 1.746334 22 H 3.206544 4.539238 2.280163 5.267365 6.673980 23 H 8.401579 5.173249 7.251709 4.946685 3.466800 21 22 23 21 H 0.000000 22 H 6.455785 0.000000 23 H 3.451661 8.711340 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960908 -2.010116 0.439980 2 6 0 0.302345 1.754272 0.015227 3 6 0 -1.051699 1.916564 0.312614 4 6 0 -0.132172 -0.496271 -0.698973 5 6 0 2.242972 0.361762 -0.817971 6 6 0 0.779886 0.547430 -0.498263 7 6 0 -1.955761 0.875560 0.100017 8 6 0 -1.485511 -0.352907 -0.406508 9 6 0 3.033434 -0.348338 0.270825 10 8 0 -3.296079 0.992637 0.348252 11 8 0 4.347203 -0.430987 -0.072023 12 8 0 2.604584 -0.797897 1.307222 13 8 0 -2.337527 -1.391317 -0.688904 14 1 0 -3.569518 -2.823160 0.037489 15 1 0 -2.206762 -2.423913 1.122429 16 1 0 -3.600855 -1.307059 0.981646 17 1 0 0.986201 2.581654 0.185174 18 1 0 -1.413509 2.866385 0.702485 19 1 0 0.194519 -1.453415 -1.095117 20 1 0 2.380213 -0.217977 -1.740124 21 1 0 2.734854 1.324625 -1.002364 22 1 0 -3.470800 1.883295 0.687283 23 1 0 4.784693 -0.897657 0.663044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5911389 0.4233193 0.3680110 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.4522037802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860835241 A.U. after 11 cycles Convg = 0.7118D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001179905 RMS 0.000217193 Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.65D-02 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00259 0.01237 0.01410 0.01534 0.01929 Eigenvalues --- 0.01955 0.01983 0.02002 0.02007 0.02115 Eigenvalues --- 0.02262 0.02450 0.02539 0.03562 0.03996 Eigenvalues --- 0.04059 0.05228 0.06634 0.10484 0.10547 Eigenvalues --- 0.11063 0.13840 0.15485 0.15969 0.15999 Eigenvalues --- 0.16001 0.16004 0.16022 0.16254 0.17266 Eigenvalues --- 0.21705 0.22137 0.22843 0.23564 0.24061 Eigenvalues --- 0.24632 0.25007 0.25024 0.25182 0.26768 Eigenvalues --- 0.33800 0.34223 0.34393 0.34407 0.34461 Eigenvalues --- 0.34932 0.37983 0.39937 0.40321 0.41793 Eigenvalues --- 0.43621 0.43693 0.43741 0.44045 0.44284 Eigenvalues --- 0.44498 0.46623 0.64851 0.75618 0.76938 Eigenvalues --- 0.78755 0.83493 1.004111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.36036 -0.23988 0.02984 -0.08902 -0.12142 DIIS coeff's: 0.04872 0.01695 0.00560 -0.01115 Cosine: 0.976 > 0.500 Length: 0.893 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02188437 RMS(Int)= 0.00031114 Iteration 2 RMS(Cart)= 0.00037783 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70297 0.00010 -0.00026 -0.00057 -0.00083 2.70213 R2 2.06443 0.00000 0.00007 -0.00008 -0.00001 2.06442 R3 2.07500 0.00002 0.00022 -0.00003 0.00019 2.07519 R4 2.06769 0.00009 -0.00033 0.00009 -0.00024 2.06745 R5 2.63765 -0.00001 -0.00025 0.00007 -0.00018 2.63746 R6 2.63763 0.00008 -0.00033 0.00048 0.00015 2.63778 R7 2.05373 0.00020 0.00055 -0.00014 0.00042 2.05414 R8 2.63630 -0.00002 -0.00008 -0.00014 -0.00022 2.63608 R9 2.05717 0.00028 0.00060 0.00019 0.00078 2.05795 R10 2.64659 -0.00002 -0.00055 0.00011 -0.00044 2.64615 R11 2.63047 0.00003 0.00032 0.00010 0.00042 2.63089 R12 2.05258 0.00022 0.00048 -0.00003 0.00046 2.05303 R13 2.85174 -0.00005 0.00057 -0.00045 0.00012 2.85186 R14 2.87496 0.00045 -0.00029 0.00089 0.00060 2.87556 R15 2.07466 0.00002 0.00028 -0.00004 0.00024 2.07490 R16 2.07272 -0.00005 0.00004 -0.00025 -0.00020 2.07252 R17 2.66367 -0.00014 0.00053 -0.00037 0.00016 2.66383 R18 2.58539 0.00118 0.00001 0.00101 0.00101 2.58640 R19 2.59380 0.00045 -0.00136 -0.00043 -0.00180 2.59200 R20 2.57056 -0.00020 -0.00030 -0.00166 -0.00196 2.56860 R21 2.28347 0.00022 0.00033 -0.00009 0.00024 2.28371 R22 1.83093 0.00093 0.00037 0.00052 0.00089 1.83182 R23 1.84139 0.00115 0.00022 0.00093 0.00116 1.84255 A1 1.84834 0.00007 -0.00040 0.00031 -0.00009 1.84825 A2 1.93288 0.00001 -0.00046 0.00006 -0.00040 1.93248 A3 1.94725 -0.00003 0.00100 -0.00028 0.00072 1.94798 A4 1.90831 0.00000 -0.00053 0.00015 -0.00038 1.90794 A5 1.91215 -0.00002 0.00041 0.00013 0.00054 1.91269 A6 1.91363 -0.00003 -0.00006 -0.00033 -0.00039 1.91324 A7 2.10693 0.00000 -0.00060 -0.00005 -0.00064 2.10629 A8 2.08127 0.00000 0.00025 0.00003 0.00028 2.08155 A9 2.09497 -0.00001 0.00035 0.00002 0.00037 2.09534 A10 2.10532 -0.00002 0.00080 -0.00005 0.00074 2.10606 A11 2.09460 0.00002 0.00014 0.00013 0.00026 2.09486 A12 2.08319 0.00000 -0.00094 -0.00007 -0.00100 2.08218 A13 2.12502 0.00000 0.00086 -0.00001 0.00085 2.12588 A14 2.10958 0.00002 0.00005 0.00021 0.00025 2.10983 A15 2.04858 -0.00002 -0.00089 -0.00020 -0.00110 2.04748 A16 1.99275 0.00003 0.00054 -0.00005 0.00049 1.99325 A17 1.94348 0.00002 -0.00029 0.00022 -0.00008 1.94341 A18 1.94164 -0.00002 -0.00036 -0.00006 -0.00043 1.94121 A19 1.86471 -0.00006 0.00012 -0.00102 -0.00089 1.86382 A20 1.87240 0.00000 0.00042 0.00035 0.00077 1.87317 A21 1.84034 0.00003 -0.00046 0.00058 0.00011 1.84045 A22 2.06493 -0.00004 0.00006 -0.00013 -0.00007 2.06486 A23 2.11300 0.00002 0.00007 0.00008 0.00014 2.11315 A24 2.10521 0.00002 -0.00012 0.00005 -0.00007 2.10514 A25 2.08163 0.00003 -0.00015 0.00022 0.00006 2.08169 A26 2.14523 0.00015 -0.00070 0.00011 -0.00059 2.14464 A27 2.05626 -0.00018 0.00084 -0.00031 0.00053 2.05679 A28 2.08245 0.00002 -0.00098 0.00002 -0.00096 2.08149 A29 2.07415 0.00022 -0.00275 0.00044 -0.00232 2.07182 A30 2.12491 -0.00024 0.00370 -0.00043 0.00326 2.12817 A31 1.92814 -0.00020 0.00021 -0.00011 0.00010 1.92824 A32 2.21815 -0.00019 -0.00005 -0.00045 -0.00051 2.21764 A33 2.13689 0.00039 -0.00016 0.00057 0.00040 2.13729 A34 1.89528 0.00002 -0.00073 0.00025 -0.00048 1.89480 A35 1.84688 0.00014 -0.00155 0.00153 -0.00002 1.84686 A36 2.02133 -0.00028 0.00416 -0.00101 0.00315 2.02448 D1 -3.11089 0.00005 0.00234 0.00347 0.00581 -3.10508 D2 -1.04387 0.00010 0.00123 0.00386 0.00509 -1.03878 D3 1.09294 0.00004 0.00154 0.00327 0.00481 1.09775 D4 -0.00204 0.00001 -0.00077 0.00043 -0.00034 -0.00238 D5 -3.12998 -0.00001 -0.00022 0.00004 -0.00017 -3.13015 D6 3.13654 -0.00000 0.00021 -0.00047 -0.00025 3.13629 D7 0.00860 -0.00001 0.00077 -0.00085 -0.00008 0.00852 D8 -0.00663 -0.00001 0.00060 -0.00102 -0.00042 -0.00705 D9 -3.13779 -0.00001 0.00026 -0.00128 -0.00103 -3.13881 D10 3.13800 0.00000 -0.00040 -0.00011 -0.00051 3.13749 D11 0.00684 -0.00001 -0.00074 -0.00038 -0.00112 0.00572 D12 0.01212 -0.00001 0.00126 -0.00019 0.00107 0.01319 D13 -3.11688 -0.00004 0.00283 -0.00182 0.00101 -3.11587 D14 3.14015 0.00000 0.00071 0.00020 0.00091 3.14106 D15 0.01115 -0.00003 0.00228 -0.00144 0.00085 0.01200 D16 0.00524 0.00001 -0.00096 0.00142 0.00046 0.00570 D17 3.13645 0.00002 -0.00062 0.00168 0.00106 3.13751 D18 -3.14005 -0.00000 0.00184 0.00031 0.00215 -3.13790 D19 -0.00885 0.00000 0.00218 0.00057 0.00276 -0.00609 D20 0.00476 -0.00002 0.00147 -0.00120 0.00027 0.00503 D21 3.08521 -0.00001 0.00068 -0.00069 0.00000 3.08521 D22 -3.13325 -0.00000 -0.00124 -0.00013 -0.00137 -3.13463 D23 -0.05280 0.00000 -0.00203 0.00039 -0.00164 -0.05444 D24 1.70778 0.00011 0.01296 0.01401 0.02697 1.73475 D25 -1.42313 0.00010 0.01262 0.01374 0.02635 -1.39678 D26 -2.46188 0.00006 0.01330 0.01280 0.02610 -2.43578 D27 0.69039 0.00006 0.01295 0.01253 0.02548 0.71587 D28 -0.41445 0.00010 0.01229 0.01363 0.02592 -0.38853 D29 2.73782 0.00009 0.01195 0.01335 0.02530 2.76312 D30 -3.10209 0.00004 0.00236 0.00662 0.00898 -3.09311 D31 0.04418 0.00008 0.00559 0.00541 0.01100 0.05518 D32 1.02447 0.00004 0.00228 0.00713 0.00941 1.03388 D33 -2.11245 0.00008 0.00551 0.00592 0.01143 -2.10102 D34 -0.94212 0.00004 0.00257 0.00677 0.00934 -0.93278 D35 2.20415 0.00008 0.00580 0.00556 0.01136 2.21551 D36 -0.01337 0.00002 -0.00158 0.00056 -0.00102 -0.01439 D37 -3.09198 -0.00001 -0.00054 -0.00000 -0.00054 -3.09252 D38 3.11627 0.00005 -0.00309 0.00212 -0.00097 3.11530 D39 0.03766 0.00003 -0.00204 0.00156 -0.00049 0.03717 D40 -0.00982 0.00002 -0.00073 0.00108 0.00036 -0.00946 D41 -3.13900 -0.00001 0.00083 -0.00053 0.00030 -3.13870 D42 2.00949 0.00010 0.02840 0.00548 0.03388 2.04337 D43 -1.19479 0.00012 0.02743 0.00602 0.03344 -1.16135 D44 -3.13587 0.00004 0.00180 -0.00006 0.00174 -3.13413 D45 0.00131 -0.00000 -0.00125 0.00108 -0.00018 0.00113 Item Value Threshold Converged? Maximum Force 0.001180 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.091642 0.010000 NO RMS Displacement 0.021881 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.003915 0.000000 3 C 4.362046 1.395686 0.000000 4 C 3.418300 2.400617 2.772252 0.000000 5 C 5.873135 2.529918 3.814322 2.527985 0.000000 6 C 4.639514 1.395853 2.425802 1.400285 1.509138 7 C 3.064012 2.424860 1.394952 2.417391 4.328578 8 C 2.375962 2.796300 2.419902 1.392205 3.819015 9 C 6.233071 3.469831 4.681482 3.301505 1.521681 10 O 2.999590 3.693614 2.427350 3.650766 5.696149 11 O 7.511453 4.604034 5.904055 4.516670 2.368633 12 O 5.757366 3.697402 4.681685 3.381199 2.447953 13 O 1.429907 4.166284 3.688083 2.377825 4.903621 14 H 1.092444 5.997718 5.371608 4.221881 6.691336 15 H 1.098144 4.999802 4.547110 3.391643 5.629209 16 H 1.094050 5.063780 4.161855 3.956293 6.362116 17 H 6.064719 1.087006 2.147734 3.392216 2.741850 18 H 5.111783 2.157559 1.089021 3.861255 4.686194 19 H 3.572708 3.396311 3.858240 1.086419 2.751030 20 H 6.070198 3.354032 4.528064 2.741009 1.097988 21 H 6.770043 2.666715 4.048311 3.412879 1.096730 22 H 3.912126 3.834230 2.447631 4.328024 6.101378 23 H 7.840626 5.260039 6.498547 5.106196 3.200172 6 7 8 9 10 6 C 0.000000 7 C 2.819462 0.000000 8 C 2.440049 1.409637 0.000000 9 C 2.544813 5.141403 4.561117 0.000000 10 O 4.187235 1.368666 2.379630 6.472491 0.000000 11 O 3.723007 6.439158 5.837923 1.359246 7.786643 12 O 2.898886 5.007651 4.438374 1.208485 6.243195 13 O 3.674348 2.431859 1.371628 5.536969 2.775195 14 H 5.534248 4.031791 3.262372 7.050637 3.829217 15 H 4.533626 3.440340 2.672988 5.724752 3.626603 16 H 4.999749 2.862822 2.708556 6.770162 2.371728 17 H 2.156333 3.402420 3.883227 3.598351 4.570841 18 H 3.410501 2.149127 3.405735 5.520035 2.678391 19 H 2.168613 3.387204 2.122857 3.314702 4.500656 20 H 2.165535 4.835140 4.096579 2.118089 6.168384 21 H 2.163013 4.838889 4.583193 2.124209 6.189294 22 H 4.610549 1.912502 3.184989 6.895294 0.969357 23 H 4.413280 6.993374 6.375325 1.876363 8.306426 11 12 13 14 15 11 O 0.000000 12 O 2.251909 0.000000 13 O 6.769636 5.327909 0.000000 14 H 8.274020 6.596819 2.023315 0.000000 15 H 6.988539 5.086089 2.088497 1.786903 0.000000 16 H 8.097807 6.262154 2.096165 1.786565 1.791568 17 H 4.532022 3.953198 5.253201 7.072957 6.012895 18 H 6.690581 5.502642 4.574549 6.115708 5.339654 19 H 4.384857 3.417944 2.561250 4.171200 3.449922 20 H 2.591063 3.106535 4.978351 6.754026 5.893498 21 H 2.555337 3.143009 5.764166 7.626434 6.580007 22 H 8.191153 6.682056 3.732947 4.743675 4.465726 23 H 0.975036 2.275040 7.246805 8.591119 7.199635 16 17 18 19 20 16 H 0.000000 17 H 6.076787 0.000000 18 H 4.711346 2.472020 0.000000 19 H 4.350593 4.307280 4.947202 0.000000 20 H 6.689859 3.663579 5.459206 2.606753 0.000000 21 H 7.159195 2.450807 4.738431 3.771381 1.746424 22 H 3.176292 4.538457 2.277900 5.267694 6.671167 23 H 8.435773 5.194507 7.267635 4.924178 3.468901 21 22 23 21 H 0.000000 22 H 6.453563 0.000000 23 H 3.450477 8.717531 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976513 -1.999914 0.426452 2 6 0 0.296803 1.763551 0.025331 3 6 0 -1.059075 1.916625 0.318763 4 6 0 -0.122339 -0.488339 -0.693192 5 6 0 2.247742 0.383866 -0.805808 6 6 0 0.782873 0.560271 -0.488728 7 6 0 -1.956533 0.871020 0.101575 8 6 0 -1.477723 -0.354326 -0.404729 9 6 0 3.033654 -0.355635 0.267035 10 8 0 -3.298790 0.981211 0.345400 11 8 0 4.350008 -0.418267 -0.065890 12 8 0 2.597866 -0.842761 1.283516 13 8 0 -2.318886 -1.398961 -0.692037 14 1 0 -3.565865 -2.824736 0.019309 15 1 0 -2.243243 -2.395775 1.141664 16 1 0 -3.638370 -1.291301 0.933164 17 1 0 0.975181 2.594986 0.198820 18 1 0 -1.428563 2.863634 0.709429 19 1 0 0.211156 -1.443919 -1.088102 20 1 0 2.389962 -0.171196 -1.742428 21 1 0 2.739457 1.351641 -0.962160 22 1 0 -3.478772 1.871233 0.684693 23 1 0 4.784138 -0.907064 0.657508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5943448 0.4236946 0.3675758 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.5640130290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860850407 A.U. after 11 cycles Convg = 0.8568D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001028778 RMS 0.000196809 Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 8.44D-02 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00168 0.01268 0.01335 0.01541 0.01929 Eigenvalues --- 0.01956 0.01986 0.02005 0.02087 0.02140 Eigenvalues --- 0.02371 0.02430 0.02696 0.03561 0.04004 Eigenvalues --- 0.04218 0.05293 0.06636 0.10492 0.10625 Eigenvalues --- 0.11069 0.13881 0.15556 0.15966 0.15984 Eigenvalues --- 0.16000 0.16004 0.16076 0.16277 0.17267 Eigenvalues --- 0.21593 0.22127 0.22820 0.23556 0.24615 Eigenvalues --- 0.24717 0.25022 0.25136 0.25866 0.26564 Eigenvalues --- 0.33820 0.34385 0.34392 0.34451 0.34508 Eigenvalues --- 0.34935 0.37326 0.40085 0.40340 0.43147 Eigenvalues --- 0.43494 0.43692 0.43838 0.44014 0.44498 Eigenvalues --- 0.44940 0.51934 0.67393 0.69499 0.76913 Eigenvalues --- 0.78758 0.82765 0.995441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.93943 0.54978 -0.34496 -0.15267 -0.03522 DIIS coeff's: 0.13878 -0.08322 -0.01946 0.01795 -0.01041 Cosine: 0.965 > 0.500 Length: 0.789 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01575874 RMS(Int)= 0.00014642 Iteration 2 RMS(Cart)= 0.00016842 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70213 0.00052 -0.00082 -0.00005 -0.00087 2.70126 R2 2.06442 0.00001 0.00005 -0.00002 0.00003 2.06445 R3 2.07519 -0.00002 0.00029 -0.00009 0.00020 2.07539 R4 2.06745 -0.00006 -0.00004 -0.00008 -0.00012 2.06734 R5 2.63746 0.00002 -0.00024 0.00003 -0.00020 2.63726 R6 2.63778 -0.00003 -0.00022 0.00030 0.00008 2.63786 R7 2.05414 0.00004 0.00068 -0.00030 0.00038 2.05452 R8 2.63608 0.00001 0.00017 -0.00026 -0.00009 2.63599 R9 2.05795 0.00003 0.00086 -0.00019 0.00067 2.05862 R10 2.64615 0.00008 -0.00035 0.00003 -0.00031 2.64584 R11 2.63089 -0.00001 0.00031 0.00001 0.00032 2.63120 R12 2.05303 0.00003 0.00071 -0.00027 0.00044 2.05347 R13 2.85186 -0.00010 0.00038 -0.00040 -0.00002 2.85183 R14 2.87556 0.00033 0.00006 0.00090 0.00096 2.87652 R15 2.07490 0.00002 0.00018 0.00006 0.00024 2.07514 R16 2.07252 -0.00004 0.00004 -0.00025 -0.00021 2.07231 R17 2.66383 0.00017 0.00038 -0.00006 0.00032 2.66415 R18 2.58640 0.00103 0.00018 0.00092 0.00109 2.58750 R19 2.59200 0.00101 -0.00112 0.00016 -0.00097 2.59104 R20 2.56860 0.00047 -0.00110 -0.00119 -0.00229 2.56632 R21 2.28371 0.00017 0.00051 -0.00012 0.00039 2.28409 R22 1.83182 0.00050 0.00085 0.00017 0.00102 1.83283 R23 1.84255 0.00061 0.00090 0.00044 0.00134 1.84389 A1 1.84825 -0.00004 -0.00004 0.00002 -0.00002 1.84823 A2 1.93248 0.00000 0.00028 -0.00018 0.00010 1.93258 A3 1.94798 0.00007 0.00080 0.00012 0.00093 1.94890 A4 1.90794 -0.00001 -0.00051 0.00006 -0.00045 1.90748 A5 1.91269 -0.00002 0.00020 -0.00001 0.00019 1.91289 A6 1.91324 -0.00000 -0.00073 -0.00001 -0.00074 1.91250 A7 2.10629 0.00003 -0.00056 0.00013 -0.00043 2.10586 A8 2.08155 -0.00000 0.00030 -0.00007 0.00023 2.08178 A9 2.09534 -0.00003 0.00026 -0.00006 0.00020 2.09554 A10 2.10606 -0.00004 0.00085 -0.00032 0.00052 2.10658 A11 2.09486 -0.00003 0.00002 0.00010 0.00011 2.09497 A12 2.08218 0.00007 -0.00086 0.00022 -0.00064 2.08154 A13 2.12588 0.00000 0.00078 -0.00005 0.00073 2.12660 A14 2.10983 -0.00004 -0.00003 -0.00001 -0.00004 2.10979 A15 2.04748 0.00003 -0.00075 0.00006 -0.00069 2.04679 A16 1.99325 0.00002 0.00033 0.00011 0.00043 1.99368 A17 1.94341 0.00003 -0.00028 0.00019 -0.00009 1.94332 A18 1.94121 -0.00002 -0.00024 -0.00010 -0.00035 1.94086 A19 1.86382 -0.00007 0.00015 -0.00099 -0.00084 1.86298 A20 1.87317 0.00001 0.00024 0.00043 0.00067 1.87384 A21 1.84045 0.00002 -0.00021 0.00036 0.00015 1.84061 A22 2.06486 0.00002 -0.00000 -0.00006 -0.00006 2.06479 A23 2.11315 -0.00004 -0.00003 0.00004 0.00001 2.11316 A24 2.10514 0.00002 0.00003 0.00003 0.00007 2.10520 A25 2.08169 0.00005 -0.00031 0.00041 0.00009 2.08178 A26 2.14464 -0.00016 -0.00035 -0.00041 -0.00075 2.14388 A27 2.05679 0.00011 0.00066 -0.00001 0.00065 2.05744 A28 2.08149 -0.00006 -0.00075 -0.00011 -0.00085 2.08063 A29 2.07182 -0.00015 -0.00115 -0.00045 -0.00159 2.07023 A30 2.12817 0.00021 0.00190 0.00054 0.00243 2.13061 A31 1.92824 -0.00018 0.00040 -0.00035 0.00004 1.92829 A32 2.21764 -0.00013 -0.00058 -0.00020 -0.00079 2.21685 A33 2.13729 0.00032 0.00018 0.00054 0.00072 2.13800 A34 1.89480 0.00005 -0.00000 -0.00059 -0.00060 1.89420 A35 1.84686 0.00019 -0.00030 0.00090 0.00060 1.84746 A36 2.02448 0.00028 0.00271 0.00043 0.00315 2.02763 D1 -3.10508 0.00009 0.00169 0.00466 0.00635 -3.09873 D2 -1.03878 0.00006 0.00120 0.00465 0.00585 -1.03292 D3 1.09775 0.00010 0.00103 0.00459 0.00562 1.10337 D4 -0.00238 0.00002 -0.00037 0.00032 -0.00005 -0.00243 D5 -3.13015 0.00004 -0.00021 0.00050 0.00029 -3.12986 D6 3.13629 -0.00002 -0.00001 -0.00028 -0.00028 3.13601 D7 0.00852 0.00001 0.00016 -0.00010 0.00006 0.00858 D8 -0.00705 -0.00003 -0.00003 -0.00003 -0.00006 -0.00711 D9 -3.13881 -0.00003 -0.00031 -0.00095 -0.00125 -3.14007 D10 3.13749 0.00001 -0.00040 0.00058 0.00018 3.13766 D11 0.00572 0.00001 -0.00068 -0.00034 -0.00102 0.00470 D12 0.01319 0.00001 0.00086 -0.00027 0.00058 0.01378 D13 -3.11587 0.00005 0.00117 0.00055 0.00172 -3.11415 D14 3.14106 -0.00001 0.00070 -0.00045 0.00026 3.14132 D15 0.01200 0.00003 0.00101 0.00038 0.00139 0.01339 D16 0.00570 0.00001 -0.00007 -0.00032 -0.00039 0.00531 D17 3.13751 0.00001 0.00021 0.00060 0.00081 3.13831 D18 -3.13790 0.00000 0.00091 0.00025 0.00117 -3.13673 D19 -0.00609 0.00000 0.00119 0.00117 0.00237 -0.00373 D20 0.00503 0.00002 0.00056 0.00036 0.00092 0.00594 D21 3.08521 -0.00000 0.00078 -0.00004 0.00075 3.08597 D22 -3.13463 0.00003 -0.00040 -0.00019 -0.00059 -3.13522 D23 -0.05444 0.00000 -0.00018 -0.00059 -0.00075 -0.05519 D24 1.73475 0.00012 0.00748 0.01748 0.02496 1.75972 D25 -1.39678 0.00011 0.00719 0.01655 0.02374 -1.37304 D26 -2.43578 0.00006 0.00770 0.01641 0.02411 -2.41167 D27 0.71587 0.00006 0.00741 0.01547 0.02288 0.73875 D28 -0.38853 0.00010 0.00711 0.01691 0.02402 -0.36451 D29 2.76312 0.00010 0.00682 0.01598 0.02280 2.78591 D30 -3.09311 0.00007 0.00108 0.00726 0.00834 -3.08477 D31 0.05518 0.00008 0.00409 0.00812 0.01221 0.06739 D32 1.03388 0.00007 0.00111 0.00767 0.00878 1.04266 D33 -2.10102 0.00008 0.00412 0.00854 0.01265 -2.08836 D34 -0.93278 0.00007 0.00117 0.00752 0.00869 -0.92408 D35 2.21551 0.00008 0.00418 0.00839 0.01256 2.22808 D36 -0.01439 -0.00003 -0.00093 -0.00006 -0.00100 -0.01539 D37 -3.09252 0.00001 -0.00106 0.00038 -0.00067 -3.09320 D38 3.11530 -0.00007 -0.00123 -0.00085 -0.00209 3.11322 D39 0.03717 -0.00004 -0.00136 -0.00041 -0.00177 0.03541 D40 -0.00946 -0.00000 0.00001 0.00007 0.00008 -0.00939 D41 -3.13870 0.00004 0.00032 0.00089 0.00121 -3.13749 D42 2.04337 -0.00023 0.00970 0.00204 0.01175 2.05512 D43 -1.16135 -0.00027 0.00985 0.00161 0.01145 -1.14990 D44 -3.13413 0.00003 0.00161 0.00110 0.00272 -3.13141 D45 0.00113 0.00001 -0.00123 0.00028 -0.00095 0.00018 Item Value Threshold Converged? Maximum Force 0.001029 0.002500 YES RMS Force 0.000197 0.001667 YES Maximum Displacement 0.090927 0.010000 NO RMS Displacement 0.015764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.007560 0.000000 3 C 4.362915 1.395578 0.000000 4 C 3.423573 2.400465 2.771562 0.000000 5 C 5.879805 2.529948 3.814053 2.527879 0.000000 6 C 4.644737 1.395895 2.425447 1.400119 1.509125 7 C 3.063440 2.425085 1.394905 2.417078 4.328565 8 C 2.377470 2.797030 2.420074 1.392373 3.819378 9 C 6.229599 3.482344 4.691094 3.290366 1.522190 10 O 2.996804 3.693945 2.427317 3.651494 5.696714 11 O 7.512839 4.609021 5.907776 4.510474 2.368130 12 O 5.738407 3.721174 4.701103 3.357467 2.448126 13 O 1.429447 4.166446 3.688763 2.376408 4.902006 14 H 1.092461 5.999940 5.374084 4.222410 6.691999 15 H 1.098248 5.000817 4.541447 3.400760 5.641041 16 H 1.093987 5.074221 4.168831 3.965953 6.375096 17 H 6.068736 1.087206 2.147943 3.392324 2.742167 18 H 5.111426 2.157823 1.089373 3.860916 4.686464 19 H 3.578650 3.396390 3.857776 1.086649 2.750983 20 H 6.086510 3.348333 4.523296 2.747761 1.098114 21 H 6.775601 2.662295 4.044993 3.415417 1.096619 22 H 3.910461 3.833542 2.446908 4.328273 6.101061 23 H 7.836557 5.271383 6.508020 5.096101 3.200736 6 7 8 9 10 6 C 0.000000 7 C 2.819462 0.000000 8 C 2.440544 1.409809 0.000000 9 C 2.545587 5.142900 4.553722 0.000000 10 O 4.187820 1.369245 2.380737 6.474844 0.000000 11 O 3.722293 6.438874 5.833324 1.358036 7.787230 12 O 2.899542 5.009756 4.420981 1.208690 6.246294 13 O 3.673390 2.433205 1.371117 5.521472 2.778991 14 H 5.535347 4.034243 3.262909 7.036316 3.833988 15 H 4.540798 3.432694 2.673010 5.726291 3.613957 16 H 5.011100 2.866683 2.713821 6.780567 2.368756 17 H 2.156658 3.402821 3.884156 3.619179 4.571095 18 H 3.410619 2.148980 3.405985 5.534610 2.677394 19 H 2.168633 3.387006 2.122761 3.293182 4.501602 20 H 2.165558 4.834683 4.101302 2.117988 6.168416 21 H 2.162670 4.838377 4.585485 2.125077 6.189180 22 H 4.610335 1.913011 3.186071 6.901416 0.969894 23 H 4.413822 6.994702 6.367723 1.876228 8.308759 11 12 13 14 15 11 O 0.000000 12 O 2.251447 0.000000 13 O 6.759455 5.295402 0.000000 14 H 8.265447 6.562921 2.022919 0.000000 15 H 6.996515 5.069297 2.088248 1.786715 0.000000 16 H 8.110303 6.265362 2.096357 1.786650 1.791132 17 H 4.541734 3.992029 5.253566 7.075552 6.014102 18 H 6.697446 5.531921 4.575658 6.118588 5.330788 19 H 4.373492 3.373446 2.558735 4.170128 3.464258 20 H 2.594070 3.102695 4.983614 6.764337 5.921080 21 H 2.552117 3.146870 5.766379 7.628612 6.586544 22 H 8.193374 6.694338 3.737005 4.749828 4.452882 23 H 0.975744 2.275394 7.229985 8.574260 7.201668 16 17 18 19 20 16 H 0.000000 17 H 6.088006 0.000000 18 H 4.716550 2.472512 0.000000 19 H 4.359663 4.307621 4.947087 0.000000 20 H 6.708027 3.654615 5.452876 2.620011 0.000000 21 H 7.169635 2.442974 4.734327 3.776179 1.746536 22 H 3.175686 4.537458 2.275734 5.268318 6.668148 23 H 8.446834 5.214444 7.282874 4.903925 3.470909 21 22 23 21 H 0.000000 22 H 6.451117 0.000000 23 H 3.449901 8.724122 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974703 -2.004587 0.414680 2 6 0 0.290224 1.773338 0.036276 3 6 0 -1.067244 1.918264 0.325954 4 6 0 -0.115316 -0.478881 -0.688484 5 6 0 2.250277 0.406006 -0.793922 6 6 0 0.783903 0.573695 -0.479144 7 6 0 -1.958814 0.868736 0.103796 8 6 0 -1.472401 -0.353453 -0.403370 9 6 0 3.032310 -0.361218 0.262891 10 8 0 -3.303011 0.973308 0.342610 11 8 0 4.350592 -0.405460 -0.060272 12 8 0 2.589787 -0.884786 1.258372 13 8 0 -2.304559 -1.403262 -0.695560 14 1 0 -3.548662 -2.837636 0.002281 15 1 0 -2.249695 -2.389503 1.144304 16 1 0 -3.651893 -1.300570 0.907205 17 1 0 0.963781 2.608159 0.213514 18 1 0 -1.443384 2.862648 0.717608 19 1 0 0.224402 -1.432412 -1.083678 20 1 0 2.396970 -0.125224 -1.743728 21 1 0 2.741759 1.377713 -0.923552 22 1 0 -3.487438 1.862868 0.682263 23 1 0 4.782270 -0.915842 0.650530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5920268 0.4246548 0.3673158 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.5999371267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860862218 A.U. after 11 cycles Convg = 0.7972D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001200892 RMS 0.000204789 Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 6.73D-02 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00092 0.00999 0.01278 0.01535 0.01928 Eigenvalues --- 0.01956 0.01987 0.02005 0.02067 0.02138 Eigenvalues --- 0.02364 0.02439 0.02561 0.03564 0.04003 Eigenvalues --- 0.04443 0.05409 0.06626 0.10492 0.10684 Eigenvalues --- 0.11080 0.13918 0.15878 0.15920 0.16000 Eigenvalues --- 0.16002 0.16057 0.16146 0.16272 0.17267 Eigenvalues --- 0.22052 0.22707 0.23404 0.23723 0.24609 Eigenvalues --- 0.24840 0.25034 0.25136 0.26279 0.27395 Eigenvalues --- 0.33798 0.34393 0.34412 0.34448 0.34576 Eigenvalues --- 0.34935 0.37184 0.40264 0.40466 0.43309 Eigenvalues --- 0.43688 0.43768 0.43919 0.44268 0.44499 Eigenvalues --- 0.45822 0.55527 0.64274 0.76899 0.78629 Eigenvalues --- 0.81902 0.94350 0.985581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.65791 -1.50680 -0.77253 0.35974 0.33648 DIIS coeff's: -0.06989 -0.16956 0.13330 0.04145 -0.00665 DIIS coeff's: -0.00345 Cosine: 0.943 > 0.500 Length: 1.351 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03401245 RMS(Int)= 0.00071545 Iteration 2 RMS(Cart)= 0.00082991 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70126 0.00068 -0.00062 -0.00011 -0.00073 2.70054 R2 2.06445 -0.00001 0.00010 -0.00005 0.00005 2.06450 R3 2.07539 -0.00007 0.00022 -0.00005 0.00017 2.07556 R4 2.06734 -0.00003 0.00018 -0.00001 0.00017 2.06751 R5 2.63726 0.00010 -0.00029 0.00026 -0.00003 2.63723 R6 2.63786 -0.00004 0.00019 -0.00011 0.00008 2.63794 R7 2.05452 -0.00010 0.00057 0.00002 0.00059 2.05511 R8 2.63599 0.00001 -0.00025 0.00005 -0.00020 2.63579 R9 2.05862 -0.00019 0.00081 0.00001 0.00082 2.05944 R10 2.64584 0.00019 -0.00044 0.00041 -0.00003 2.64581 R11 2.63120 -0.00007 0.00017 0.00001 0.00018 2.63139 R12 2.05347 -0.00016 0.00064 -0.00011 0.00054 2.05401 R13 2.85183 -0.00010 -0.00011 -0.00011 -0.00022 2.85162 R14 2.87652 0.00014 0.00190 0.00038 0.00227 2.87880 R15 2.07514 0.00001 0.00033 0.00021 0.00055 2.07568 R16 2.07231 -0.00003 -0.00026 -0.00023 -0.00049 2.07182 R17 2.66415 0.00005 0.00017 -0.00020 -0.00002 2.66413 R18 2.58750 0.00069 0.00206 0.00079 0.00285 2.59035 R19 2.59104 0.00115 0.00018 -0.00016 0.00002 2.59106 R20 2.56632 0.00120 -0.00228 -0.00064 -0.00292 2.56339 R21 2.28409 -0.00002 0.00060 -0.00009 0.00051 2.28461 R22 1.83283 -0.00001 0.00175 0.00015 0.00190 1.83474 R23 1.84389 -0.00003 0.00218 0.00031 0.00248 1.84637 A1 1.84823 -0.00007 0.00034 -0.00051 -0.00017 1.84806 A2 1.93258 -0.00000 0.00021 0.00048 0.00070 1.93328 A3 1.94890 -0.00002 0.00083 -0.00018 0.00065 1.94955 A4 1.90748 0.00002 -0.00032 -0.00007 -0.00038 1.90711 A5 1.91289 -0.00000 -0.00022 0.00045 0.00024 1.91312 A6 1.91250 0.00007 -0.00085 -0.00018 -0.00102 1.91147 A7 2.10586 0.00007 -0.00001 -0.00022 -0.00023 2.10563 A8 2.08178 -0.00002 0.00000 0.00026 0.00026 2.08204 A9 2.09554 -0.00004 0.00001 -0.00004 -0.00003 2.09551 A10 2.10658 -0.00012 -0.00004 0.00023 0.00020 2.10678 A11 2.09497 -0.00002 0.00024 -0.00012 0.00012 2.09509 A12 2.08154 0.00014 -0.00021 -0.00011 -0.00031 2.08123 A13 2.12660 -0.00010 0.00042 0.00005 0.00047 2.12707 A14 2.10979 -0.00001 -0.00014 0.00008 -0.00006 2.10973 A15 2.04679 0.00010 -0.00027 -0.00013 -0.00041 2.04638 A16 1.99368 0.00001 0.00045 0.00049 0.00094 1.99462 A17 1.94332 0.00006 0.00004 0.00012 0.00017 1.94349 A18 1.94086 -0.00002 -0.00037 -0.00011 -0.00049 1.94038 A19 1.86298 -0.00010 -0.00126 -0.00116 -0.00242 1.86056 A20 1.87384 0.00004 0.00089 0.00053 0.00141 1.87526 A21 1.84061 0.00001 0.00024 0.00008 0.00032 1.84092 A22 2.06479 0.00002 -0.00012 -0.00000 -0.00012 2.06467 A23 2.11316 -0.00007 0.00005 -0.00047 -0.00043 2.11273 A24 2.10520 0.00005 0.00009 0.00048 0.00057 2.10577 A25 2.08178 0.00006 0.00035 -0.00007 0.00028 2.08207 A26 2.14388 -0.00006 -0.00034 -0.00013 -0.00047 2.14341 A27 2.05744 -0.00000 -0.00002 0.00022 0.00019 2.05763 A28 2.08063 0.00006 -0.00061 0.00001 -0.00060 2.08003 A29 2.07023 -0.00001 -0.00054 -0.00031 -0.00086 2.06937 A30 2.13061 -0.00006 0.00115 0.00036 0.00150 2.13211 A31 1.92829 -0.00014 -0.00066 0.00035 -0.00031 1.92798 A32 2.21685 -0.00004 -0.00123 -0.00008 -0.00131 2.21554 A33 2.13800 0.00018 0.00182 -0.00028 0.00155 2.13955 A34 1.89420 0.00009 -0.00121 -0.00018 -0.00138 1.89282 A35 1.84746 0.00015 0.00077 0.00051 0.00127 1.84873 A36 2.02763 -0.00008 0.00226 0.00022 0.00249 2.03012 D1 -3.09873 0.00006 0.00836 0.00587 0.01423 -3.08450 D2 -1.03292 0.00004 0.00831 0.00574 0.01405 -1.01887 D3 1.10337 0.00011 0.00796 0.00573 0.01369 1.11706 D4 -0.00243 0.00002 0.00066 -0.00077 -0.00010 -0.00253 D5 -3.12986 0.00003 0.00070 -0.00100 -0.00030 -3.13016 D6 3.13601 -0.00002 -0.00025 -0.00018 -0.00043 3.13558 D7 0.00858 0.00000 -0.00022 -0.00041 -0.00062 0.00795 D8 -0.00711 -0.00004 -0.00014 -0.00008 -0.00022 -0.00733 D9 -3.14007 -0.00003 -0.00180 -0.00120 -0.00299 3.14012 D10 3.13766 -0.00000 0.00079 -0.00068 0.00011 3.13777 D11 0.00470 0.00000 -0.00087 -0.00179 -0.00266 0.00204 D12 0.01378 0.00001 -0.00053 0.00077 0.00023 0.01401 D13 -3.11415 0.00002 0.00082 -0.00076 0.00006 -3.11410 D14 3.14132 -0.00001 -0.00057 0.00100 0.00043 -3.14144 D15 0.01339 0.00001 0.00078 -0.00053 0.00025 0.01364 D16 0.00531 0.00003 -0.00051 0.00094 0.00042 0.00573 D17 3.13831 0.00002 0.00114 0.00204 0.00318 3.14149 D18 -3.13673 0.00000 0.00074 0.00079 0.00151 -3.13521 D19 -0.00373 -0.00000 0.00239 0.00189 0.00427 0.00055 D20 0.00594 0.00000 0.00062 -0.00093 -0.00030 0.00564 D21 3.08597 -0.00003 0.00046 0.00008 0.00050 3.08647 D22 -3.13522 0.00003 -0.00057 -0.00079 -0.00135 -3.13657 D23 -0.05519 -0.00000 -0.00074 0.00022 -0.00055 -0.05574 D24 1.75972 0.00013 0.03142 0.02583 0.05725 1.81697 D25 -1.37304 0.00014 0.02973 0.02469 0.05441 -1.31863 D26 -2.41167 0.00005 0.03012 0.02475 0.05488 -2.35679 D27 0.73875 0.00005 0.02843 0.02362 0.05204 0.79079 D28 -0.36451 0.00009 0.03021 0.02486 0.05507 -0.30944 D29 2.78591 0.00009 0.02851 0.02372 0.05223 2.83814 D30 -3.08477 0.00014 0.01146 0.01209 0.02355 -3.06122 D31 0.06739 0.00003 0.01623 0.01297 0.02920 0.09659 D32 1.04266 0.00013 0.01204 0.01247 0.02451 1.06717 D33 -2.08836 0.00002 0.01681 0.01334 0.03015 -2.05821 D34 -0.92408 0.00015 0.01195 0.01267 0.02463 -0.89945 D35 2.22808 0.00004 0.01672 0.01355 0.03027 2.25835 D36 -0.01539 -0.00002 -0.00009 0.00006 -0.00003 -0.01542 D37 -3.09320 0.00001 0.00021 -0.00095 -0.00077 -3.09397 D38 3.11322 -0.00003 -0.00139 0.00151 0.00013 3.11334 D39 0.03541 -0.00001 -0.00109 0.00050 -0.00061 0.03480 D40 -0.00939 0.00000 0.00024 0.00118 0.00142 -0.00797 D41 -3.13749 0.00002 0.00158 -0.00033 0.00125 -3.13625 D42 2.05512 -0.00024 0.00285 0.00103 0.00388 2.05900 D43 -1.14990 -0.00027 0.00257 0.00205 0.00463 -1.14527 D44 -3.13141 -0.00003 0.00350 0.00151 0.00502 -3.12640 D45 0.00018 0.00007 -0.00103 0.00068 -0.00036 -0.00018 Item Value Threshold Converged? Maximum Force 0.001201 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.216512 0.010000 NO RMS Displacement 0.034068 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.010380 0.000000 3 C 4.364878 1.395561 0.000000 4 C 3.426034 2.400401 2.771162 0.000000 5 C 5.883843 2.529578 3.813657 2.528172 0.000000 6 C 4.647688 1.395936 2.425310 1.400105 1.509010 7 C 3.064919 2.425114 1.394798 2.416727 4.328360 8 C 2.378990 2.797495 2.420173 1.392471 3.819825 9 C 6.207353 3.510248 4.713141 3.265417 1.523394 10 O 2.997647 3.695180 2.428231 3.652810 5.698023 11 O 7.503413 4.619063 5.915823 4.498862 2.367659 12 O 5.680418 3.775416 4.746518 3.303960 2.448682 13 O 1.429063 4.166905 3.689447 2.375893 4.901699 14 H 1.092488 6.001299 5.378416 4.219158 6.688397 15 H 1.098340 4.995927 4.532408 3.402892 5.645537 16 H 1.094079 5.088273 4.181287 3.976297 6.389355 17 H 6.072033 1.087519 2.148348 3.392561 2.741715 18 H 5.113129 2.158241 1.089808 3.860953 4.686504 19 H 3.580445 3.396596 3.857657 1.086934 2.751618 20 H 6.113744 3.334590 4.512661 2.764606 1.098403 21 H 6.777758 2.652770 4.038061 3.421186 1.096360 22 H 3.913000 3.833476 2.446729 4.329122 6.101216 23 H 7.814022 5.295752 6.529106 5.075613 3.202340 6 7 8 9 10 6 C 0.000000 7 C 2.819373 0.000000 8 C 2.440932 1.409796 0.000000 9 C 2.547279 5.146286 4.537164 0.000000 10 O 4.189257 1.370754 2.382151 6.479368 0.000000 11 O 3.721189 6.438719 5.824770 1.356489 7.788522 12 O 2.901716 5.015756 4.382793 1.208961 6.252928 13 O 3.673248 2.434216 1.371129 5.490581 2.781699 14 H 5.533325 4.039667 3.263433 6.996002 3.844480 15 H 4.540711 3.423432 2.670024 5.705066 3.602157 16 H 5.024248 2.876632 2.722036 6.781554 2.373060 17 H 2.156935 3.403198 3.884936 3.664894 4.572478 18 H 3.410987 2.149050 3.406319 5.566851 2.677557 19 H 2.168820 3.386872 2.122820 3.244999 4.503080 20 H 2.165797 4.834001 4.112608 2.117409 6.169277 21 H 2.162024 4.836978 4.589612 2.126995 6.189467 22 H 4.610806 1.914162 3.187493 6.915030 0.970902 23 H 4.415467 6.998371 6.352759 1.876698 8.313759 11 12 13 14 15 11 O 0.000000 12 O 2.251252 0.000000 13 O 6.743517 5.226185 0.000000 14 H 8.241144 6.476660 2.022487 0.000000 15 H 6.989470 5.009482 2.088476 1.786573 0.000000 16 H 8.117814 6.246369 2.096545 1.786897 1.790635 17 H 4.560411 4.078898 5.254338 7.077359 6.009270 18 H 6.710884 5.598492 4.576734 6.124823 5.319546 19 H 4.351930 3.271731 2.557568 4.162936 3.470874 20 H 2.602884 3.093138 5.000664 6.785090 5.958960 21 H 2.543080 3.155922 5.773332 7.628197 6.580529 22 H 8.198396 6.722097 3.740386 4.762636 4.441256 23 H 0.977058 2.277065 7.199559 8.530450 7.181621 16 17 18 19 20 16 H 0.000000 17 H 6.103148 0.000000 18 H 4.728302 2.473224 0.000000 19 H 4.367598 4.308093 4.947403 0.000000 20 H 6.737612 3.632239 5.437794 2.652207 0.000000 21 H 7.179688 2.425622 4.725072 3.786631 1.746769 22 H 3.183066 4.537268 2.274266 5.269577 6.662710 23 H 8.448264 5.256054 7.315139 4.862220 3.476735 21 22 23 21 H 0.000000 22 H 6.447425 0.000000 23 H 3.446820 8.738572 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955366 -2.021506 0.394320 2 6 0 0.274019 1.794692 0.060236 3 6 0 -1.087038 1.922938 0.340715 4 6 0 -0.101452 -0.458359 -0.677806 5 6 0 2.254348 0.454954 -0.765695 6 6 0 0.784624 0.603030 -0.457318 7 6 0 -1.965250 0.864821 0.107063 8 6 0 -1.462043 -0.349650 -0.402221 9 6 0 3.027633 -0.373869 0.252052 10 8 0 -3.313618 0.954105 0.337062 11 8 0 4.351604 -0.372875 -0.043181 12 8 0 2.570994 -0.978840 1.193901 13 8 0 -2.278979 -1.408357 -0.705121 14 1 0 -3.502559 -2.868527 -0.025997 15 1 0 -2.235820 -2.388237 1.138707 16 1 0 -3.657121 -1.331986 0.872976 17 1 0 0.937184 2.636352 0.246029 18 1 0 -1.476849 2.861353 0.734551 19 1 0 0.251870 -1.406909 -1.073839 20 1 0 2.411986 -0.021119 -1.742933 21 1 0 2.745141 1.432934 -0.834119 22 1 0 -3.508952 1.841687 0.678668 23 1 0 4.778267 -0.930110 0.636592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5851924 0.4272152 0.3668769 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.7031864393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860894455 A.U. after 12 cycles Convg = 0.5904D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002042460 RMS 0.000312888 Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.25D+00 RLast= 1.51D-01 DXMaxT set to 6.38D-01 Eigenvalues --- 0.00051 0.00763 0.01278 0.01530 0.01927 Eigenvalues --- 0.01956 0.01988 0.02005 0.02065 0.02139 Eigenvalues --- 0.02371 0.02464 0.02545 0.03564 0.04001 Eigenvalues --- 0.04512 0.05448 0.06614 0.10485 0.10652 Eigenvalues --- 0.11073 0.13940 0.15656 0.15942 0.16000 Eigenvalues --- 0.16002 0.16063 0.16207 0.16295 0.17237 Eigenvalues --- 0.22033 0.22123 0.22840 0.23631 0.24608 Eigenvalues --- 0.24833 0.25023 0.25141 0.26237 0.27734 Eigenvalues --- 0.33802 0.34374 0.34393 0.34461 0.34590 Eigenvalues --- 0.34931 0.37923 0.40283 0.40350 0.43107 Eigenvalues --- 0.43686 0.43754 0.43894 0.44294 0.44498 Eigenvalues --- 0.46908 0.50388 0.63950 0.76902 0.78739 Eigenvalues --- 0.81515 0.97024 1.620961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.31164 -5.34374 3.12560 0.05603 -0.06095 DIIS coeff's: -0.08859 Cosine: 0.911 > 0.500 Length: 2.021 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05447719 RMS(Int)= 0.00195138 Iteration 2 RMS(Cart)= 0.00226566 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70054 0.00075 0.00011 0.00060 0.00071 2.70125 R2 2.06450 -0.00002 0.00003 0.00001 0.00004 2.06454 R3 2.07556 -0.00012 -0.00007 -0.00014 -0.00020 2.07536 R4 2.06751 -0.00004 0.00066 -0.00043 0.00023 2.06774 R5 2.63723 0.00019 0.00044 0.00011 0.00056 2.63778 R6 2.63794 -0.00004 -0.00007 0.00004 -0.00003 2.63790 R7 2.05511 -0.00031 0.00026 -0.00004 0.00022 2.05534 R8 2.63579 -0.00006 -0.00019 -0.00040 -0.00060 2.63519 R9 2.05944 -0.00048 0.00002 0.00006 0.00008 2.05952 R10 2.64581 0.00028 0.00067 0.00015 0.00082 2.64664 R11 2.63139 -0.00021 -0.00033 -0.00036 -0.00069 2.63070 R12 2.05401 -0.00043 -0.00003 -0.00027 -0.00029 2.05371 R13 2.85162 -0.00007 -0.00026 -0.00006 -0.00032 2.85130 R14 2.87880 -0.00037 0.00209 -0.00053 0.00155 2.88035 R15 2.07568 0.00002 0.00063 0.00041 0.00103 2.07671 R16 2.07182 -0.00000 -0.00050 -0.00027 -0.00077 2.07105 R17 2.66413 0.00001 -0.00081 0.00067 -0.00014 2.66399 R18 2.59035 -0.00035 0.00284 0.00011 0.00295 2.59330 R19 2.59106 0.00091 0.00168 -0.00002 0.00167 2.59273 R20 2.56339 0.00204 -0.00117 0.00045 -0.00072 2.56267 R21 2.28461 -0.00030 0.00017 0.00011 0.00028 2.28488 R22 1.83474 -0.00095 0.00121 -0.00013 0.00108 1.83582 R23 1.84637 -0.00120 0.00157 -0.00015 0.00142 1.84779 A1 1.84806 -0.00005 -0.00031 0.00044 0.00014 1.84820 A2 1.93328 -0.00009 0.00128 -0.00125 0.00004 1.93332 A3 1.94955 -0.00012 -0.00083 0.00029 -0.00053 1.94902 A4 1.90711 0.00006 0.00019 -0.00013 0.00007 1.90717 A5 1.91312 0.00001 0.00012 0.00006 0.00018 1.91331 A6 1.91147 0.00018 -0.00043 0.00056 0.00013 1.91160 A7 2.10563 0.00011 0.00046 0.00014 0.00060 2.10623 A8 2.08204 -0.00006 0.00004 -0.00022 -0.00018 2.08186 A9 2.09551 -0.00005 -0.00050 0.00008 -0.00042 2.09509 A10 2.10678 -0.00022 -0.00070 -0.00039 -0.00109 2.10568 A11 2.09509 0.00001 0.00001 0.00006 0.00007 2.09516 A12 2.08123 0.00021 0.00071 0.00032 0.00103 2.08226 A13 2.12707 -0.00023 -0.00071 -0.00025 -0.00095 2.12612 A14 2.10973 0.00005 0.00000 0.00027 0.00027 2.11000 A15 2.04638 0.00018 0.00071 -0.00003 0.00068 2.04707 A16 1.99462 0.00001 0.00112 0.00061 0.00173 1.99635 A17 1.94349 0.00007 0.00049 -0.00000 0.00049 1.94398 A18 1.94038 -0.00003 -0.00030 -0.00015 -0.00046 1.93992 A19 1.86056 -0.00011 -0.00309 -0.00074 -0.00383 1.85672 A20 1.87526 0.00006 0.00155 0.00052 0.00207 1.87733 A21 1.84092 -0.00001 0.00010 -0.00031 -0.00021 1.84072 A22 2.06467 0.00004 -0.00009 0.00020 0.00011 2.06479 A23 2.11273 -0.00011 -0.00097 -0.00053 -0.00150 2.11123 A24 2.10577 0.00007 0.00108 0.00033 0.00140 2.10717 A25 2.08207 0.00007 0.00029 0.00034 0.00063 2.08270 A26 2.14341 0.00003 0.00079 -0.00048 0.00032 2.14373 A27 2.05763 -0.00010 -0.00104 0.00009 -0.00094 2.05669 A28 2.08003 0.00022 0.00077 -0.00007 0.00070 2.08074 A29 2.06937 0.00012 0.00181 -0.00111 0.00071 2.07007 A30 2.13211 -0.00034 -0.00245 0.00104 -0.00141 2.13070 A31 1.92798 -0.00001 -0.00029 -0.00030 -0.00059 1.92739 A32 2.21554 0.00016 -0.00082 0.00007 -0.00074 2.21480 A33 2.13955 -0.00014 0.00105 0.00017 0.00123 2.14077 A34 1.89282 0.00017 -0.00151 0.00084 -0.00067 1.89215 A35 1.84873 0.00002 0.00086 0.00023 0.00108 1.84982 A36 2.03012 -0.00055 -0.00182 0.00018 -0.00165 2.02847 D1 -3.08450 0.00000 0.01505 0.00453 0.01957 -3.06493 D2 -1.01887 -0.00000 0.01577 0.00398 0.01975 -0.99912 D3 1.11706 0.00008 0.01555 0.00401 0.01956 1.13663 D4 -0.00253 0.00002 -0.00041 0.00085 0.00044 -0.00209 D5 -3.13016 0.00003 -0.00180 0.00189 0.00009 -3.13007 D6 3.13558 -0.00001 -0.00004 -0.00052 -0.00055 3.13503 D7 0.00795 0.00000 -0.00143 0.00052 -0.00090 0.00705 D8 -0.00733 -0.00004 -0.00003 -0.00080 -0.00082 -0.00815 D9 3.14012 -0.00003 -0.00315 -0.00211 -0.00525 3.13487 D10 3.13777 -0.00001 -0.00040 0.00058 0.00018 3.13795 D11 0.00204 0.00000 -0.00352 -0.00073 -0.00425 -0.00221 D12 0.01401 0.00001 -0.00083 0.00049 -0.00034 0.01367 D13 -3.11410 0.00001 -0.00422 0.00370 -0.00052 -3.11461 D14 -3.14144 -0.00001 0.00055 -0.00055 0.00000 -3.14144 D15 0.01364 -0.00000 -0.00284 0.00267 -0.00018 0.01347 D16 0.00573 0.00003 0.00176 -0.00061 0.00115 0.00688 D17 3.14149 0.00003 0.00486 0.00070 0.00556 -3.13613 D18 -3.13521 0.00000 0.00073 0.00155 0.00228 -3.13293 D19 0.00055 -0.00000 0.00383 0.00285 0.00669 0.00724 D20 0.00564 -0.00001 -0.00299 0.00193 -0.00106 0.00458 D21 3.08647 -0.00006 -0.00061 -0.00055 -0.00116 3.08531 D22 -3.13657 0.00002 -0.00200 -0.00015 -0.00216 -3.13873 D23 -0.05574 -0.00003 0.00038 -0.00264 -0.00225 -0.05800 D24 1.81697 0.00013 0.06342 0.02874 0.09215 1.90912 D25 -1.31863 0.00014 0.06022 0.02739 0.08762 -1.23101 D26 -2.35679 0.00005 0.06053 0.02820 0.08873 -2.26807 D27 0.79079 0.00006 0.05734 0.02686 0.08420 0.87499 D28 -0.30944 0.00006 0.06078 0.02771 0.08849 -0.22096 D29 2.83814 0.00007 0.05758 0.02637 0.08396 2.92210 D30 -3.06122 0.00022 0.03133 0.01316 0.04449 -3.01673 D31 0.09659 -0.00002 0.03298 0.01740 0.05037 0.14696 D32 1.06717 0.00020 0.03225 0.01331 0.04556 1.11274 D33 -2.05821 -0.00004 0.03390 0.01755 0.05145 -2.00676 D34 -0.89945 0.00024 0.03287 0.01377 0.04664 -0.85281 D35 2.25835 0.00000 0.03452 0.01801 0.05253 2.31088 D36 -0.01542 -0.00001 0.00248 -0.00185 0.00063 -0.01479 D37 -3.09397 0.00002 -0.00016 0.00081 0.00064 -3.09332 D38 3.11334 -0.00002 0.00571 -0.00491 0.00081 3.11415 D39 0.03480 0.00001 0.00308 -0.00225 0.00082 0.03562 D40 -0.00797 0.00000 0.00292 -0.00076 0.00215 -0.00581 D41 -3.13625 0.00001 -0.00044 0.00240 0.00197 -3.13428 D42 2.05900 -0.00020 -0.01707 0.00995 -0.00712 2.05188 D43 -1.14527 -0.00022 -0.01449 0.00735 -0.00714 -1.15240 D44 -3.12640 -0.00010 0.00366 0.00314 0.00680 -3.11960 D45 -0.00018 0.00013 0.00206 -0.00088 0.00119 0.00101 Item Value Threshold Converged? Maximum Force 0.002042 0.002500 YES RMS Force 0.000313 0.001667 YES Maximum Displacement 0.354492 0.010000 NO RMS Displacement 0.054679 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.008822 0.000000 3 C 4.365260 1.395855 0.000000 4 C 3.423189 2.400841 2.772372 0.000000 5 C 5.882901 2.528341 3.813312 2.529405 0.000000 6 C 4.645298 1.395918 2.425965 1.400539 1.508841 7 C 3.066242 2.424339 1.394482 2.416847 4.327714 8 C 2.378841 2.796737 2.420283 1.392107 3.819923 9 C 6.164506 3.552677 4.747809 3.225935 1.524216 10 O 3.000015 3.696322 2.429531 3.653752 5.698889 11 O 7.482060 4.632603 5.927458 4.483170 2.367571 12 O 5.584747 3.861327 4.821122 3.220268 2.449121 13 O 1.429441 4.167063 3.689641 2.376834 4.903876 14 H 1.092509 5.999491 5.381683 4.212305 6.681731 15 H 1.098233 4.981495 4.519186 3.392492 5.637126 16 H 1.094201 5.097897 4.192114 3.982067 6.398371 17 H 6.070654 1.087637 2.148597 3.392964 2.739437 18 H 5.114566 2.158581 1.089850 3.862206 4.685654 19 H 3.576319 3.396922 3.858707 1.086778 2.753828 20 H 6.152791 3.310258 4.494810 2.794420 1.098950 21 H 6.771638 2.639578 4.028688 3.429315 1.095952 22 H 3.916311 3.834838 2.447913 4.330504 6.102025 23 H 7.771818 5.330421 6.560119 5.044641 3.203606 6 7 8 9 10 6 C 0.000000 7 C 2.818905 0.000000 8 C 2.440347 1.409721 0.000000 9 C 2.549251 5.151281 4.510507 0.000000 10 O 4.190320 1.372317 2.382741 6.485153 0.000000 11 O 3.719708 6.438402 5.812640 1.356109 7.789524 12 O 2.906726 5.028630 4.324802 1.209108 6.265754 13 O 3.674127 2.433970 1.372011 5.445205 2.780060 14 H 5.527655 4.045023 3.263357 6.931092 3.855110 15 H 4.528177 3.412492 2.661403 5.657902 3.593622 16 H 5.032181 2.887032 2.729151 6.766454 2.381340 17 H 2.156759 3.402638 3.884299 3.733796 4.573946 18 H 3.411556 2.149437 3.406763 5.616347 2.679565 19 H 2.169248 3.387010 2.122802 3.168578 4.503756 20 H 2.166410 4.832984 4.131978 2.115609 6.169669 21 H 2.161238 4.834309 4.593974 2.128965 6.188924 22 H 4.612154 1.915511 3.188314 6.936718 0.971475 23 H 4.416874 7.003207 6.329767 1.877646 8.319757 11 12 13 14 15 11 O 0.000000 12 O 2.251791 0.000000 13 O 6.725050 5.121839 0.000000 14 H 8.204686 6.340501 2.022925 0.000000 15 H 6.962835 4.910404 2.088748 1.786545 0.000000 16 H 8.113795 6.202182 2.096599 1.787127 1.790727 17 H 4.585120 4.212984 5.254603 7.075637 5.994524 18 H 6.728901 5.705006 4.577001 6.130897 5.306579 19 H 4.322815 3.106837 2.559187 4.151730 3.462973 20 H 2.620390 3.076002 5.033629 6.822146 6.003245 21 H 2.526006 3.170205 5.784135 7.623213 6.553733 22 H 8.206213 6.769537 3.739307 4.774666 4.432877 23 H 0.977810 2.279198 7.157866 8.462912 7.136217 16 17 18 19 20 16 H 0.000000 17 H 6.113504 0.000000 18 H 4.740099 2.473485 0.000000 19 H 4.370432 4.308354 4.948502 0.000000 20 H 6.775477 3.591769 5.410872 2.708651 0.000000 21 H 7.180679 2.401233 4.711525 3.801094 1.746744 22 H 3.192872 4.538957 2.276181 5.270732 6.653829 23 H 8.433121 5.315143 7.361606 4.799848 3.487095 21 22 23 21 H 0.000000 22 H 6.443444 0.000000 23 H 3.437974 8.760201 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917134 -2.046611 -0.376706 2 6 0 -0.247407 1.825499 -0.092550 3 6 0 1.119211 1.931147 -0.356375 4 6 0 0.081427 -0.431520 0.656963 5 6 0 -2.258979 0.525900 0.718083 6 6 0 -0.784130 0.644267 0.422433 7 6 0 1.976003 0.859257 -0.108299 8 6 0 1.446582 -0.344997 0.398454 9 6 0 -3.019438 -0.392156 -0.231712 10 8 0 3.330044 0.924346 -0.321821 11 8 0 -4.352680 -0.318840 0.005187 12 8 0 -2.545477 -1.118029 -1.074571 13 8 0 2.244270 -1.415422 0.715154 14 1 0 3.431448 -2.911589 0.048581 15 1 0 2.197412 -2.388349 -1.132570 16 1 0 3.646930 -1.377625 -0.842680 17 1 0 -0.894468 2.677453 -0.288617 18 1 0 1.528920 2.861911 -0.748281 19 1 0 -0.292627 -1.373350 1.049555 20 1 0 -2.434648 0.137928 1.731152 21 1 0 -2.747456 1.506624 0.691952 22 1 0 3.544843 1.808509 -0.662234 23 1 0 -4.772028 -0.942677 -0.620183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5756956 0.4315179 0.3661359 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.9819758740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860964672 A.U. after 16 cycles Convg = 0.5553D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002039785 RMS 0.000386880 Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 Eigenvalues --- 0.00015 0.00578 0.01285 0.01527 0.01930 Eigenvalues --- 0.01957 0.01991 0.02005 0.02072 0.02138 Eigenvalues --- 0.02363 0.02508 0.02595 0.03564 0.04000 Eigenvalues --- 0.04433 0.05460 0.06637 0.10491 0.10607 Eigenvalues --- 0.11075 0.13944 0.15294 0.15939 0.16000 Eigenvalues --- 0.16002 0.16065 0.16137 0.16261 0.17222 Eigenvalues --- 0.20640 0.22127 0.22816 0.23581 0.24628 Eigenvalues --- 0.24835 0.25002 0.25224 0.26947 0.27379 Eigenvalues --- 0.33862 0.34349 0.34400 0.34470 0.34599 Eigenvalues --- 0.34932 0.39114 0.39694 0.40311 0.42809 Eigenvalues --- 0.43690 0.43742 0.43908 0.44319 0.44502 Eigenvalues --- 0.46229 0.48079 0.64649 0.76892 0.78959 Eigenvalues --- 0.80852 0.96446 1.719261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.09735 -2.43162 0.33426 Cosine: 0.947 > 0.500 Length: 2.288 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.12466899 RMS(Int)= 0.01300485 Iteration 2 RMS(Cart)= 0.02251372 RMS(Int)= 0.00030148 Iteration 3 RMS(Cart)= 0.00046011 RMS(Int)= 0.00001217 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70125 0.00056 0.00174 -0.00022 0.00152 2.70277 R2 2.06454 -0.00003 0.00006 0.00004 0.00010 2.06465 R3 2.07536 -0.00011 -0.00048 -0.00000 -0.00049 2.07487 R4 2.06774 -0.00006 0.00043 0.00027 0.00069 2.06843 R5 2.63778 0.00020 0.00117 0.00041 0.00159 2.63937 R6 2.63790 -0.00008 -0.00010 -0.00023 -0.00032 2.63758 R7 2.05534 -0.00036 0.00027 0.00004 0.00031 2.05564 R8 2.63519 -0.00004 -0.00119 -0.00014 -0.00133 2.63386 R9 2.05952 -0.00054 -0.00011 -0.00007 -0.00018 2.05934 R10 2.64664 0.00023 0.00173 0.00041 0.00214 2.64878 R11 2.63070 -0.00018 -0.00150 -0.00025 -0.00175 2.62895 R12 2.05371 -0.00055 -0.00080 -0.00064 -0.00143 2.05228 R13 2.85130 0.00008 -0.00060 0.00060 0.00000 2.85130 R14 2.88035 -0.00072 0.00250 -0.00033 0.00217 2.88252 R15 2.07671 0.00003 0.00199 0.00089 0.00287 2.07959 R16 2.07105 0.00003 -0.00145 -0.00039 -0.00184 2.06920 R17 2.66399 0.00007 -0.00029 0.00034 0.00005 2.66403 R18 2.59330 -0.00150 0.00524 -0.00055 0.00469 2.59800 R19 2.59273 0.00030 0.00349 0.00005 0.00354 2.59627 R20 2.56267 0.00204 -0.00053 -0.00087 -0.00139 2.56128 R21 2.28488 -0.00046 0.00041 0.00029 0.00070 2.28558 R22 1.83582 -0.00149 0.00163 -0.00025 0.00138 1.83721 R23 1.84779 -0.00184 0.00215 -0.00019 0.00196 1.84975 A1 1.84820 -0.00006 0.00034 0.00005 0.00039 1.84859 A2 1.93332 -0.00006 -0.00016 0.00088 0.00072 1.93404 A3 1.94902 -0.00012 -0.00134 -0.00017 -0.00151 1.94751 A4 1.90717 0.00005 0.00027 -0.00027 -0.00001 1.90717 A5 1.91331 0.00002 0.00030 -0.00019 0.00011 1.91342 A6 1.91160 0.00017 0.00061 -0.00030 0.00031 1.91190 A7 2.10623 0.00009 0.00134 0.00025 0.00159 2.10783 A8 2.08186 -0.00006 -0.00047 -0.00014 -0.00061 2.08125 A9 2.09509 -0.00003 -0.00087 -0.00012 -0.00100 2.09409 A10 2.10568 -0.00015 -0.00236 -0.00022 -0.00258 2.10311 A11 2.09516 -0.00000 0.00010 -0.00005 0.00005 2.09521 A12 2.08226 0.00015 0.00227 0.00030 0.00256 2.08482 A13 2.12612 -0.00021 -0.00216 -0.00046 -0.00261 2.12350 A14 2.11000 0.00000 0.00059 -0.00062 -0.00004 2.10996 A15 2.04707 0.00020 0.00156 0.00108 0.00264 2.04970 A16 1.99635 0.00015 0.00331 0.00282 0.00612 2.00247 A17 1.94398 -0.00001 0.00096 -0.00131 -0.00034 1.94364 A18 1.93992 -0.00006 -0.00080 -0.00025 -0.00109 1.93883 A19 1.85672 -0.00013 -0.00723 -0.00324 -0.01046 1.84627 A20 1.87733 0.00005 0.00387 0.00213 0.00598 1.88331 A21 1.84072 -0.00000 -0.00054 -0.00041 -0.00093 1.83979 A22 2.06479 0.00005 0.00028 0.00008 0.00034 2.06513 A23 2.11123 -0.00010 -0.00301 -0.00107 -0.00411 2.10712 A24 2.10717 0.00005 0.00275 0.00099 0.00371 2.11088 A25 2.08270 -0.00000 0.00123 -0.00018 0.00105 2.08375 A26 2.14373 0.00004 0.00082 0.00046 0.00128 2.14501 A27 2.05669 -0.00004 -0.00204 -0.00025 -0.00230 2.05439 A28 2.08074 0.00022 0.00167 0.00052 0.00220 2.08294 A29 2.07007 0.00008 0.00177 0.00094 0.00270 2.07278 A30 2.13070 -0.00030 -0.00346 -0.00129 -0.00475 2.12595 A31 1.92739 0.00014 -0.00113 0.00042 -0.00074 1.92665 A32 2.21480 0.00040 -0.00111 0.00066 -0.00049 2.21431 A33 2.14077 -0.00053 0.00205 -0.00114 0.00088 2.14166 A34 1.89215 0.00013 -0.00094 -0.00037 -0.00131 1.89083 A35 1.84982 -0.00010 0.00185 0.00023 0.00208 1.85189 A36 2.02847 -0.00050 -0.00428 -0.00055 -0.00483 2.02364 D1 -3.06493 -0.00007 0.03629 0.00858 0.04488 -3.02005 D2 -0.99912 -0.00008 0.03673 0.00875 0.04548 -0.95364 D3 1.13663 0.00001 0.03645 0.00887 0.04533 1.18196 D4 -0.00209 0.00002 0.00096 0.00128 0.00225 0.00016 D5 -3.13007 0.00001 0.00029 -0.00060 -0.00031 -3.13037 D6 3.13503 0.00000 -0.00102 0.00064 -0.00037 3.13465 D7 0.00705 -0.00000 -0.00169 -0.00125 -0.00293 0.00412 D8 -0.00815 -0.00003 -0.00166 -0.00126 -0.00292 -0.01107 D9 3.13487 -0.00003 -0.01002 -0.00531 -0.01530 3.11956 D10 3.13795 -0.00002 0.00034 -0.00061 -0.00028 3.13767 D11 -0.00221 -0.00001 -0.00802 -0.00466 -0.01266 -0.01487 D12 0.01367 0.00001 -0.00079 -0.00048 -0.00127 0.01240 D13 -3.11461 -0.00002 -0.00110 -0.00342 -0.00453 -3.11914 D14 -3.14144 0.00001 -0.00014 0.00139 0.00125 -3.14018 D15 0.01347 -0.00002 -0.00046 -0.00156 -0.00201 0.01146 D16 0.00688 0.00002 0.00227 0.00046 0.00273 0.00961 D17 -3.13613 0.00002 0.01059 0.00450 0.01513 -3.12101 D18 -3.13293 0.00003 0.00428 0.00340 0.00767 -3.12527 D19 0.00724 0.00002 0.01260 0.00744 0.02007 0.02731 D20 0.00458 0.00000 -0.00213 0.00032 -0.00181 0.00277 D21 3.08531 -0.00001 -0.00260 0.00343 0.00085 3.08616 D22 -3.13873 -0.00000 -0.00407 -0.00252 -0.00659 3.13787 D23 -0.05800 -0.00001 -0.00454 0.00059 -0.00393 -0.06193 D24 1.90912 0.00014 0.17414 0.06244 0.23657 2.14569 D25 -1.23101 0.00014 0.16558 0.05829 0.22387 -1.00714 D26 -2.26807 0.00006 0.16775 0.05923 0.22698 -2.04109 D27 0.87499 0.00007 0.15919 0.05508 0.21427 1.08926 D28 -0.22096 0.00001 0.16718 0.05772 0.22491 0.00395 D29 2.92210 0.00002 0.15863 0.05357 0.21220 3.13430 D30 -3.01673 0.00022 0.08543 0.03406 0.11947 -2.89726 D31 0.14696 -0.00004 0.09589 0.03733 0.13319 0.28015 D32 1.11274 0.00024 0.08737 0.03629 0.12365 1.23639 D33 -2.00676 -0.00003 0.09783 0.03955 0.13737 -1.86939 D34 -0.85281 0.00028 0.08960 0.03730 0.12692 -0.72588 D35 2.31088 0.00001 0.10006 0.04056 0.14064 2.45152 D36 -0.01479 -0.00002 0.00133 -0.00032 0.00101 -0.01378 D37 -3.09332 -0.00002 0.00161 -0.00363 -0.00201 -3.09533 D38 3.11415 0.00000 0.00165 0.00249 0.00413 3.11828 D39 0.03562 0.00000 0.00193 -0.00082 0.00111 0.03673 D40 -0.00581 0.00001 0.00404 0.00293 0.00697 0.00116 D41 -3.13428 -0.00001 0.00371 0.00002 0.00373 -3.13055 D42 2.05188 -0.00020 -0.01623 -0.01624 -0.03247 2.01941 D43 -1.15240 -0.00019 -0.01651 -0.01297 -0.02948 -1.18189 D44 -3.11960 -0.00012 0.01258 0.00454 0.01713 -3.10247 D45 0.00101 0.00015 0.00261 0.00147 0.00407 0.00507 Item Value Threshold Converged? Maximum Force 0.002040 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.850994 0.010000 NO RMS Displacement 0.140693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.001263 0.000000 3 C 4.366853 1.396695 0.000000 4 C 3.409633 2.401915 2.775534 0.000000 5 C 5.872726 2.525254 3.812649 2.533043 0.000000 6 C 4.632845 1.395748 2.427647 1.401673 1.508841 7 C 3.072975 2.422674 1.393777 2.417629 4.326782 8 C 2.377524 2.794618 2.420437 1.391180 3.820509 9 C 6.061618 3.653422 4.832441 3.131963 1.525363 10 O 3.014566 3.698285 2.431934 3.655153 5.700348 11 O 7.408699 4.663316 5.952697 4.438093 2.367341 12 O 5.387563 4.065302 5.006151 3.030453 2.450200 13 O 1.430247 4.167060 3.689323 2.379549 4.910263 14 H 1.092563 5.991607 5.388560 4.191273 6.660492 15 H 1.097976 4.942930 4.491984 3.356859 5.603054 16 H 1.094567 5.115641 4.217825 3.988611 6.410572 17 H 6.062944 1.087800 2.149109 3.393844 2.733509 18 H 5.120429 2.159286 1.089756 3.865280 4.683340 19 H 3.557437 3.397059 3.861103 1.086019 2.759154 20 H 6.246980 3.237866 4.440212 2.876391 1.100470 21 H 6.735359 2.622047 4.016548 3.439230 1.094976 22 H 3.931991 3.837681 2.450242 4.332921 6.103419 23 H 7.657061 5.410902 6.632433 4.965546 3.205358 6 7 8 9 10 6 C 0.000000 7 C 2.818115 0.000000 8 C 2.438752 1.409746 0.000000 9 C 2.555233 5.166685 4.449199 0.000000 10 O 4.191957 1.374800 2.383227 6.500531 0.000000 11 O 3.712370 6.432687 5.776000 1.355371 7.784736 12 O 2.928074 5.076401 4.203992 1.209479 6.311480 13 O 3.676478 2.432414 1.373885 5.337797 2.773904 14 H 5.509128 4.058533 3.261971 6.774661 3.883919 15 H 4.487783 3.395141 2.641127 5.550022 3.589565 16 H 5.043164 2.915369 2.744661 6.725705 2.414276 17 H 2.156132 3.401291 3.882351 3.893619 4.576656 18 H 3.412754 2.150303 3.407676 5.735071 2.684243 19 H 2.169616 3.387788 2.123027 2.979127 4.504706 20 H 2.167327 4.827437 4.184212 2.109723 6.166784 21 H 2.159721 4.829903 4.597815 2.133716 6.188530 22 H 4.614637 1.917356 3.189099 6.989755 0.972207 23 H 4.417455 7.012432 6.270459 1.879162 8.329444 11 12 13 14 15 11 O 0.000000 12 O 2.251993 0.000000 13 O 6.671658 4.885183 0.000000 14 H 8.097087 6.037535 2.023945 0.000000 15 H 6.870449 4.735168 2.089758 1.786375 0.000000 16 H 8.078755 6.121713 2.096539 1.787540 1.791009 17 H 4.644990 4.516848 5.254760 7.067405 5.954311 18 H 6.770098 5.960319 4.576679 6.145386 5.283157 19 H 4.242021 2.694611 2.564866 4.119326 3.427082 20 H 2.669840 3.027370 5.125443 6.919750 6.098340 21 H 2.483579 3.205166 5.799710 7.589245 6.459094 22 H 8.219085 6.894188 3.734000 4.805989 4.429005 23 H 0.978846 2.281776 7.051858 8.287568 7.014917 16 17 18 19 20 16 H 0.000000 17 H 6.132248 0.000000 18 H 4.770416 2.473817 0.000000 19 H 4.368260 4.308149 4.950824 0.000000 20 H 6.863384 3.472628 5.329862 2.863045 0.000000 21 H 7.164134 2.369074 4.693717 3.818064 1.746562 22 H 3.227529 4.542693 2.281151 5.272584 6.624226 23 H 8.378172 5.453226 7.470457 4.640833 3.515547 21 22 23 21 H 0.000000 22 H 6.439539 0.000000 23 H 3.414583 8.807784 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816784 -2.101787 -0.392293 2 6 0 -0.178400 1.895313 -0.137937 3 6 0 1.200966 1.954895 -0.349022 4 6 0 0.036334 -0.385896 0.582599 5 6 0 -2.264579 0.673364 0.591172 6 6 0 -0.778367 0.727853 0.336602 7 6 0 2.004903 0.846437 -0.088982 8 6 0 1.411499 -0.344730 0.376179 9 6 0 -3.003112 -0.421434 -0.172188 10 8 0 3.369646 0.858445 -0.254535 11 8 0 -4.340759 -0.207351 -0.128634 12 8 0 -2.512454 -1.382006 -0.719359 13 8 0 2.161793 -1.449435 0.699050 14 1 0 3.252899 -3.013858 0.021982 15 1 0 2.096190 -2.368480 -1.176621 16 1 0 3.607715 -1.476848 -0.818854 17 1 0 -0.785667 2.774590 -0.341426 18 1 0 1.658461 2.875784 -0.709894 19 1 0 -0.388645 -1.320020 0.937904 20 1 0 -2.482800 0.495802 1.655073 21 1 0 -2.740534 1.630099 0.352223 22 1 0 3.632054 1.740771 -0.567311 23 1 0 -4.751636 -0.959154 -0.602038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5517432 0.4423981 0.3639593 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.7945368637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.860932718 A.U. after 14 cycles Convg = 0.8150D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003333308 RMS 0.000694800 Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.38D-01 RLast= 6.41D-01 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00127 0.00470 0.01292 0.01557 0.01931 Eigenvalues --- 0.01958 0.01991 0.02006 0.02070 0.02136 Eigenvalues --- 0.02360 0.02500 0.02595 0.03564 0.04000 Eigenvalues --- 0.04423 0.05415 0.06649 0.10514 0.10602 Eigenvalues --- 0.11073 0.14016 0.14993 0.15941 0.16001 Eigenvalues --- 0.16002 0.16065 0.16109 0.16259 0.17215 Eigenvalues --- 0.19907 0.22761 0.22807 0.23589 0.24640 Eigenvalues --- 0.24846 0.25171 0.25777 0.27117 0.27340 Eigenvalues --- 0.34038 0.34343 0.34400 0.34475 0.34611 Eigenvalues --- 0.34934 0.39154 0.39297 0.40373 0.42645 Eigenvalues --- 0.43703 0.43747 0.43914 0.44363 0.44509 Eigenvalues --- 0.45493 0.47967 0.64480 0.76891 0.78966 Eigenvalues --- 0.80699 0.95954 1.454551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.28432 1.28818 -0.57251 Cosine: 0.996 > 0.840 Length: 0.725 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06824364 RMS(Int)= 0.00284013 Iteration 2 RMS(Cart)= 0.00333236 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70277 -0.00003 -0.00068 0.00183 0.00115 2.70392 R2 2.06465 -0.00002 -0.00005 -0.00000 -0.00006 2.06459 R3 2.07487 -0.00007 0.00023 -0.00035 -0.00012 2.07475 R4 2.06843 -0.00003 -0.00036 0.00045 0.00009 2.06852 R5 2.63937 -0.00012 -0.00082 0.00040 -0.00042 2.63895 R6 2.63758 0.00017 0.00021 0.00003 0.00024 2.63782 R7 2.05564 -0.00041 -0.00009 -0.00028 -0.00037 2.05527 R8 2.63386 0.00004 0.00061 -0.00006 0.00055 2.63440 R9 2.05934 -0.00055 0.00017 -0.00068 -0.00051 2.05883 R10 2.64878 0.00058 -0.00106 0.00124 0.00017 2.64895 R11 2.62895 0.00029 0.00086 -0.00058 0.00028 2.62923 R12 2.05228 -0.00107 0.00086 -0.00105 -0.00019 2.05209 R13 2.85130 0.00117 -0.00018 0.00083 0.00064 2.85194 R14 2.88252 -0.00112 -0.00066 -0.00039 -0.00105 2.88147 R15 2.07959 -0.00004 -0.00146 0.00021 -0.00126 2.07833 R16 2.06920 0.00010 0.00088 -0.00010 0.00078 2.06998 R17 2.66403 -0.00020 -0.00011 -0.00052 -0.00063 2.66340 R18 2.59800 -0.00333 -0.00167 -0.00040 -0.00206 2.59593 R19 2.59627 -0.00083 -0.00158 0.00300 0.00143 2.59769 R20 2.56128 0.00187 0.00059 0.00332 0.00391 2.56519 R21 2.28558 -0.00048 -0.00034 -0.00030 -0.00064 2.28494 R22 1.83721 -0.00217 -0.00037 -0.00064 -0.00101 1.83619 R23 1.84975 -0.00263 -0.00059 -0.00081 -0.00140 1.84835 A1 1.84859 0.00000 -0.00020 0.00043 0.00023 1.84882 A2 1.93404 -0.00009 -0.00050 0.00026 -0.00024 1.93380 A3 1.94751 -0.00014 0.00077 -0.00163 -0.00086 1.94665 A4 1.90717 0.00004 0.00004 0.00068 0.00072 1.90789 A5 1.91342 0.00002 0.00002 -0.00055 -0.00052 1.91289 A6 1.91190 0.00016 -0.00015 0.00082 0.00067 1.91257 A7 2.10783 0.00025 -0.00080 0.00132 0.00052 2.10835 A8 2.08125 -0.00019 0.00033 -0.00070 -0.00037 2.08088 A9 2.09409 -0.00005 0.00047 -0.00062 -0.00014 2.09394 A10 2.10311 0.00007 0.00122 -0.00128 -0.00006 2.10305 A11 2.09521 -0.00007 0.00001 -0.00030 -0.00029 2.09491 A12 2.08482 -0.00001 -0.00124 0.00159 0.00035 2.08517 A13 2.12350 -0.00032 0.00132 -0.00176 -0.00044 2.12306 A14 2.10996 0.00015 0.00018 -0.00004 0.00014 2.11011 A15 2.04970 0.00018 -0.00150 0.00181 0.00031 2.05002 A16 2.00247 0.00221 -0.00339 0.00365 0.00026 2.00273 A17 1.94364 -0.00080 0.00052 -0.00092 -0.00040 1.94323 A18 1.93883 -0.00055 0.00052 -0.00054 -0.00002 1.93881 A19 1.84627 -0.00031 0.00529 -0.00071 0.00457 1.85084 A20 1.88331 -0.00096 -0.00309 -0.00153 -0.00462 1.87869 A21 1.83979 0.00027 0.00055 -0.00027 0.00027 1.84006 A22 2.06513 -0.00021 -0.00018 -0.00015 -0.00032 2.06481 A23 2.10712 -0.00133 0.00208 -0.00233 -0.00024 2.10687 A24 2.11088 0.00154 -0.00186 0.00243 0.00058 2.11146 A25 2.08375 -0.00020 -0.00039 -0.00013 -0.00052 2.08323 A26 2.14501 0.00008 -0.00074 0.00152 0.00079 2.14579 A27 2.05439 0.00012 0.00110 -0.00137 -0.00027 2.05412 A28 2.08294 0.00042 -0.00117 0.00203 0.00086 2.08380 A29 2.07278 0.00004 -0.00153 0.00365 0.00212 2.07489 A30 2.12595 -0.00046 0.00259 -0.00560 -0.00301 2.12294 A31 1.92665 0.00010 0.00020 -0.00093 -0.00074 1.92591 A32 2.21431 0.00145 -0.00007 0.00205 0.00197 2.21628 A33 2.14166 -0.00153 0.00007 -0.00103 -0.00097 2.14068 A34 1.89083 0.00011 0.00056 0.00065 0.00120 1.89204 A35 1.85189 -0.00031 -0.00086 0.00022 -0.00065 1.85125 A36 2.02364 -0.00049 0.00252 -0.00633 -0.00382 2.01982 D1 -3.02005 -0.00023 -0.02091 -0.00124 -0.02215 -3.04220 D2 -0.95364 -0.00023 -0.02124 -0.00004 -0.02128 -0.97492 D3 1.18196 -0.00019 -0.02124 0.00005 -0.02119 1.16077 D4 0.00016 -0.00005 -0.00136 0.00020 -0.00116 -0.00099 D5 -3.13037 -0.00008 0.00027 -0.00117 -0.00090 -3.13127 D6 3.13465 0.00002 -0.00005 0.00034 0.00029 3.13495 D7 0.00412 -0.00000 0.00158 -0.00103 0.00054 0.00466 D8 -0.01107 0.00010 0.00162 0.00127 0.00289 -0.00818 D9 3.11956 -0.00008 0.00794 -0.00381 0.00413 3.12369 D10 3.13767 0.00002 0.00030 0.00113 0.00144 3.13911 D11 -0.01487 -0.00016 0.00663 -0.00395 0.00267 -0.01221 D12 0.01240 -0.00001 0.00071 -0.00197 -0.00126 0.01115 D13 -3.11914 -0.00004 0.00294 -0.00414 -0.00119 -3.12033 D14 -3.14018 0.00001 -0.00090 -0.00061 -0.00151 3.14149 D15 0.01146 -0.00002 0.00134 -0.00278 -0.00145 0.01001 D16 0.00961 -0.00009 -0.00129 -0.00100 -0.00230 0.00731 D17 -3.12101 0.00012 -0.00765 0.00412 -0.00353 -3.12454 D18 -3.12527 -0.00010 -0.00418 -0.00256 -0.00674 -3.13200 D19 0.02731 0.00011 -0.01053 0.00257 -0.00797 0.01934 D20 0.00277 0.00002 0.00068 -0.00074 -0.00006 0.00272 D21 3.08616 0.00002 -0.00127 0.00059 -0.00069 3.08548 D22 3.13787 0.00003 0.00348 0.00076 0.00424 -3.14108 D23 -0.06193 0.00003 0.00153 0.00208 0.00361 -0.05832 D24 2.14569 -0.00041 -0.11655 0.00408 -0.11248 2.03322 D25 -1.00714 -0.00061 -0.11006 -0.00116 -0.11122 -1.11836 D26 -2.04109 0.00016 -0.11164 0.00507 -0.10657 -2.14766 D27 1.08926 -0.00004 -0.10515 -0.00016 -0.10531 0.98395 D28 0.00395 -0.00036 -0.11030 0.00380 -0.10650 -0.10255 D29 3.13430 -0.00056 -0.10380 -0.00143 -0.10524 3.02906 D30 -2.89726 0.00024 -0.06004 0.01404 -0.04599 -2.94324 D31 0.28015 -0.00014 -0.06648 0.01122 -0.05526 0.22488 D32 1.23639 0.00007 -0.06241 0.01340 -0.04901 1.18738 D33 -1.86939 -0.00030 -0.06886 0.01058 -0.05829 -1.92768 D34 -0.72588 0.00034 -0.06413 0.01472 -0.04941 -0.77530 D35 2.45152 -0.00004 -0.07058 0.01189 -0.05869 2.39283 D36 -0.01378 0.00003 -0.00036 0.00221 0.00184 -0.01194 D37 -3.09533 0.00001 0.00181 0.00051 0.00231 -3.09302 D38 3.11828 0.00006 -0.00249 0.00428 0.00179 3.12007 D39 0.03673 0.00004 -0.00033 0.00258 0.00226 0.03899 D40 0.00116 0.00000 -0.00375 0.00154 -0.00221 -0.00106 D41 -3.13055 -0.00002 -0.00155 -0.00060 -0.00215 -3.13270 D42 2.01941 0.00001 0.01916 -0.03723 -0.01807 2.00134 D43 -1.18189 0.00004 0.01702 -0.03559 -0.01858 -1.20046 D44 -3.10247 -0.00018 -0.00837 -0.00003 -0.00839 -3.11086 D45 0.00507 0.00025 -0.00223 0.00273 0.00048 0.00556 Item Value Threshold Converged? Maximum Force 0.003333 0.002500 NO RMS Force 0.000695 0.001667 YES Maximum Displacement 0.371199 0.010000 NO RMS Displacement 0.068420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.997838 0.000000 3 C 4.368081 1.396472 0.000000 4 C 3.402006 2.401873 2.775813 0.000000 5 C 5.863132 2.525488 3.813003 2.533835 0.000000 6 C 4.625735 1.395877 2.427924 1.401765 1.509181 7 C 3.076059 2.422691 1.394066 2.418074 4.327718 8 C 2.375835 2.793916 2.420029 1.391329 3.821158 9 C 6.095574 3.608707 4.798142 3.184039 1.524806 10 O 3.023063 3.697564 2.431751 3.654297 5.700239 11 O 7.437554 4.645430 5.941027 4.471892 2.367916 12 O 5.461282 3.980983 4.934510 3.128613 2.450580 13 O 1.430854 4.167126 3.688482 2.381815 4.913483 14 H 1.092534 5.991256 5.385776 4.194706 6.665048 15 H 1.097912 4.951566 4.513010 3.345715 5.587593 16 H 1.094612 5.094645 4.203135 3.969093 6.385012 17 H 6.059251 1.087602 2.148518 3.393621 2.733321 18 H 5.124137 2.158685 1.089486 3.865288 4.683057 19 H 3.548173 3.397067 3.861303 1.085920 2.760163 20 H 6.187763 3.272195 4.466688 2.837580 1.099805 21 H 6.741047 2.624734 4.017682 3.437940 1.095388 22 H 3.939161 3.838333 2.451217 4.332788 6.104441 23 H 7.705656 5.372421 6.602128 5.016575 3.204991 6 7 8 9 10 6 C 0.000000 7 C 2.818660 0.000000 8 C 2.438661 1.409410 0.000000 9 C 2.555265 5.166432 4.486164 0.000000 10 O 4.191412 1.373708 2.381817 6.500127 0.000000 11 O 3.718619 6.441519 5.804955 1.357439 7.793361 12 O 2.923677 5.068098 4.272857 1.209141 6.303824 13 O 3.678202 2.430740 1.374639 5.403309 2.769604 14 H 5.511583 4.054443 3.262414 6.845480 3.874773 15 H 4.482054 3.418036 2.646550 5.565311 3.622636 16 H 5.020227 2.906033 2.732549 6.719892 2.420274 17 H 2.155997 3.401031 3.881449 3.818277 4.575839 18 H 3.412592 2.150553 3.407207 5.683153 2.684950 19 H 2.169703 3.388046 2.123276 3.078752 4.503570 20 H 2.166831 4.829944 4.158528 2.112258 6.168265 21 H 2.160320 4.829708 4.596202 2.130083 6.186759 22 H 4.615228 1.916803 3.187960 6.972307 0.971672 23 H 4.420967 7.017646 6.312964 1.879979 8.334879 11 12 13 14 15 11 O 0.000000 12 O 2.252950 0.000000 13 O 6.718879 5.014141 0.000000 14 H 8.155617 6.173263 2.024614 0.000000 15 H 6.888342 4.773185 2.090072 1.786756 0.000000 16 H 8.076863 6.128386 2.096507 1.787223 1.791417 17 H 4.605853 4.385142 5.254613 7.066843 5.963452 18 H 6.746606 5.856215 4.575307 6.141285 5.311067 19 H 4.299548 2.899542 2.568023 4.126557 3.404033 20 H 2.650297 3.049178 5.086052 6.867358 6.018335 21 H 2.496960 3.190242 5.798280 7.602310 6.478793 22 H 8.217719 6.851638 3.729544 4.795014 4.463747 23 H 0.978105 2.281888 7.127386 8.379302 7.045337 16 17 18 19 20 16 H 0.000000 17 H 6.109985 0.000000 18 H 4.759190 2.472739 0.000000 19 H 4.350449 4.308047 4.950754 0.000000 20 H 6.806647 3.528955 5.368165 2.790120 0.000000 21 H 7.153661 2.374176 4.694753 3.816223 1.746542 22 H 3.229942 4.543420 2.283401 5.272021 6.640065 23 H 8.383807 5.380726 7.419173 4.736127 3.504670 21 22 23 21 H 0.000000 22 H 6.439641 0.000000 23 H 3.420206 8.793860 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844316 -2.088168 -0.382229 2 6 0 -0.209074 1.860112 -0.124771 3 6 0 1.164602 1.943986 -0.361654 4 6 0 0.063330 -0.406095 0.622956 5 6 0 -2.259237 0.606408 0.651855 6 6 0 -0.777904 0.687395 0.374867 7 6 0 1.995158 0.854999 -0.101450 8 6 0 1.433694 -0.340038 0.391581 9 6 0 -3.012953 -0.410485 -0.198365 10 8 0 3.355031 0.890098 -0.292728 11 8 0 -4.352627 -0.239186 -0.062087 12 8 0 -2.533281 -1.280723 -0.887294 13 8 0 2.215035 -1.423102 0.717332 14 1 0 3.331428 -2.970299 0.039904 15 1 0 2.099614 -2.404743 -1.124260 16 1 0 3.592716 -1.450057 -0.862735 17 1 0 -0.836933 2.724328 -0.329223 18 1 0 1.596711 2.868676 -0.742718 19 1 0 -0.335717 -1.341682 1.003299 20 1 0 -2.456262 0.332958 1.698743 21 1 0 -2.740584 1.580010 0.509446 22 1 0 3.595533 1.771095 -0.624617 23 1 0 -4.771369 -0.935675 -0.606374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5610436 0.4367859 0.3645051 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.0799179434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861045177 A.U. after 12 cycles Convg = 0.9908D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002825735 RMS 0.000446342 Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.20D-01 RLast= 2.99D-01 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00163 0.00506 0.01257 0.01584 0.01932 Eigenvalues --- 0.01957 0.01990 0.02006 0.02070 0.02136 Eigenvalues --- 0.02356 0.02486 0.02614 0.03564 0.03996 Eigenvalues --- 0.04459 0.05410 0.06666 0.10569 0.10591 Eigenvalues --- 0.11075 0.14028 0.15112 0.15942 0.15998 Eigenvalues --- 0.16002 0.16064 0.16088 0.16258 0.17229 Eigenvalues --- 0.20568 0.22804 0.23172 0.23669 0.24634 Eigenvalues --- 0.24863 0.25161 0.26390 0.27290 0.27548 Eigenvalues --- 0.34170 0.34350 0.34403 0.34483 0.34646 Eigenvalues --- 0.34936 0.38894 0.39665 0.40700 0.42682 Eigenvalues --- 0.43708 0.43742 0.43914 0.44339 0.44499 Eigenvalues --- 0.45169 0.48222 0.64820 0.76890 0.79010 Eigenvalues --- 0.80572 0.94700 1.253371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94163 -0.00223 0.06060 Cosine: 0.994 > 0.840 Length: 0.979 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00324034 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70392 -0.00025 -0.00016 0.00015 -0.00001 2.70391 R2 2.06459 -0.00002 -0.00000 -0.00002 -0.00003 2.06456 R3 2.07475 -0.00003 0.00004 -0.00009 -0.00005 2.07470 R4 2.06852 -0.00003 -0.00005 -0.00006 -0.00011 2.06841 R5 2.63895 0.00005 -0.00007 0.00005 -0.00002 2.63893 R6 2.63782 -0.00003 0.00001 0.00002 0.00003 2.63785 R7 2.05527 -0.00030 0.00000 -0.00037 -0.00036 2.05490 R8 2.63440 -0.00000 0.00005 0.00008 0.00013 2.63453 R9 2.05883 -0.00037 0.00004 -0.00048 -0.00044 2.05839 R10 2.64895 -0.00009 -0.00014 0.00011 -0.00003 2.64892 R11 2.62923 -0.00009 0.00009 -0.00007 0.00002 2.62925 R12 2.05209 -0.00039 0.00010 -0.00065 -0.00055 2.05154 R13 2.85194 0.00012 -0.00004 0.00031 0.00027 2.85221 R14 2.88147 -0.00122 -0.00007 -0.00196 -0.00203 2.87944 R15 2.07833 0.00001 -0.00010 0.00012 0.00002 2.07835 R16 2.06998 0.00004 0.00007 -0.00005 0.00001 2.07000 R17 2.66340 0.00006 0.00003 0.00015 0.00018 2.66358 R18 2.59593 -0.00283 -0.00016 -0.00182 -0.00199 2.59395 R19 2.59769 -0.00116 -0.00030 -0.00038 -0.00068 2.59701 R20 2.56519 0.00079 -0.00014 0.00097 0.00082 2.56601 R21 2.28494 -0.00046 -0.00001 -0.00003 -0.00003 2.28491 R22 1.83619 -0.00169 -0.00002 -0.00114 -0.00116 1.83503 R23 1.84835 -0.00209 -0.00004 -0.00147 -0.00150 1.84685 A1 1.84882 -0.00002 -0.00004 -0.00000 -0.00004 1.84878 A2 1.93380 -0.00006 -0.00003 -0.00040 -0.00043 1.93338 A3 1.94665 -0.00008 0.00014 -0.00022 -0.00008 1.94657 A4 1.90789 0.00002 -0.00004 0.00006 0.00001 1.90790 A5 1.91289 0.00003 0.00002 -0.00007 -0.00004 1.91285 A6 1.91257 0.00011 -0.00006 0.00061 0.00055 1.91312 A7 2.10835 -0.00002 -0.00013 0.00011 -0.00002 2.10832 A8 2.08088 -0.00002 0.00006 -0.00019 -0.00013 2.08075 A9 2.09394 0.00005 0.00007 0.00008 0.00015 2.09410 A10 2.10305 0.00001 0.00016 -0.00009 0.00006 2.10311 A11 2.09491 0.00001 0.00001 -0.00008 -0.00006 2.09485 A12 2.08517 -0.00002 -0.00018 0.00017 -0.00000 2.08516 A13 2.12306 -0.00010 0.00018 -0.00049 -0.00031 2.12275 A14 2.11011 0.00000 -0.00001 0.00010 0.00009 2.11020 A15 2.05002 0.00009 -0.00018 0.00039 0.00022 2.05023 A16 2.00273 -0.00010 -0.00039 0.00044 0.00005 2.00279 A17 1.94323 -0.00006 0.00004 -0.00096 -0.00091 1.94232 A18 1.93881 -0.00001 0.00007 -0.00019 -0.00013 1.93869 A19 1.85084 0.00004 0.00037 -0.00008 0.00029 1.85113 A20 1.87869 0.00015 -0.00009 0.00057 0.00048 1.87917 A21 1.84006 -0.00000 0.00004 0.00024 0.00028 1.84035 A22 2.06481 0.00008 -0.00000 0.00019 0.00019 2.06500 A23 2.10687 -0.00000 0.00026 -0.00081 -0.00055 2.10632 A24 2.11146 -0.00008 -0.00026 0.00062 0.00036 2.11182 A25 2.08323 -0.00011 -0.00003 -0.00023 -0.00027 2.08296 A26 2.14579 0.00007 -0.00012 0.00017 0.00005 2.14584 A27 2.05412 0.00004 0.00015 0.00006 0.00022 2.05434 A28 2.08380 0.00014 -0.00018 0.00051 0.00033 2.08413 A29 2.07489 -0.00004 -0.00029 -0.00011 -0.00040 2.07450 A30 2.12294 -0.00010 0.00046 -0.00042 0.00004 2.12299 A31 1.92591 0.00037 0.00009 0.00034 0.00043 1.92634 A32 2.21628 0.00035 -0.00009 0.00051 0.00042 2.21670 A33 2.14068 -0.00071 0.00000 -0.00084 -0.00084 2.13984 A34 1.89204 -0.00001 0.00001 0.00063 0.00064 1.89268 A35 1.85125 -0.00039 -0.00009 -0.00098 -0.00107 1.85018 A36 2.01982 -0.00026 0.00052 -0.00058 -0.00007 2.01975 D1 -3.04220 -0.00018 -0.00143 -0.00305 -0.00448 -3.04668 D2 -0.97492 -0.00020 -0.00151 -0.00319 -0.00471 -0.97963 D3 1.16077 -0.00015 -0.00151 -0.00285 -0.00436 1.15641 D4 -0.00099 -0.00000 -0.00007 0.00004 -0.00003 -0.00102 D5 -3.13127 -0.00002 0.00007 -0.00010 -0.00003 -3.13130 D6 3.13495 0.00003 0.00001 0.00061 0.00062 3.13556 D7 0.00466 0.00001 0.00015 0.00047 0.00062 0.00528 D8 -0.00818 -0.00000 0.00001 -0.00027 -0.00026 -0.00844 D9 3.12369 0.00002 0.00069 -0.00024 0.00044 3.12413 D10 3.13911 -0.00003 -0.00007 -0.00084 -0.00091 3.13820 D11 -0.01221 -0.00000 0.00061 -0.00082 -0.00021 -0.01241 D12 0.01115 0.00001 0.00015 0.00034 0.00048 0.01163 D13 -3.12033 -0.00003 0.00034 0.00025 0.00060 -3.11974 D14 3.14149 0.00003 0.00001 0.00047 0.00048 -3.14121 D15 0.01001 -0.00001 0.00021 0.00039 0.00059 0.01061 D16 0.00731 0.00000 -0.00003 0.00011 0.00008 0.00739 D17 -3.12454 -0.00003 -0.00071 0.00010 -0.00062 -3.12515 D18 -3.13200 0.00005 -0.00007 0.00088 0.00081 -3.13120 D19 0.01934 0.00002 -0.00075 0.00086 0.00011 0.01945 D20 0.00272 0.00001 0.00011 0.00026 0.00038 0.00309 D21 3.08548 0.00003 -0.00001 -0.00006 -0.00007 3.08541 D22 -3.14108 -0.00004 0.00015 -0.00048 -0.00033 -3.14141 D23 -0.05832 -0.00001 0.00003 -0.00080 -0.00077 -0.05909 D24 2.03322 0.00004 -0.00777 0.00396 -0.00381 2.02940 D25 -1.11836 0.00007 -0.00708 0.00398 -0.00309 -1.12145 D26 -2.14766 -0.00003 -0.00753 0.00345 -0.00409 -2.15175 D27 0.98395 -0.00000 -0.00684 0.00347 -0.00337 0.98058 D28 -0.10255 -0.00008 -0.00741 0.00302 -0.00439 -0.10694 D29 3.02906 -0.00005 -0.00672 0.00304 -0.00367 3.02539 D30 -2.94324 0.00010 -0.00456 0.00868 0.00412 -2.93912 D31 0.22488 -0.00003 -0.00485 0.00836 0.00352 0.22840 D32 1.18738 0.00021 -0.00463 0.00967 0.00504 1.19241 D33 -1.92768 0.00009 -0.00492 0.00936 0.00443 -1.92325 D34 -0.77530 0.00013 -0.00481 0.00917 0.00437 -0.77093 D35 2.39283 0.00000 -0.00510 0.00886 0.00376 2.39659 D36 -0.01194 -0.00001 -0.00017 -0.00049 -0.00065 -0.01259 D37 -3.09302 -0.00004 -0.00001 -0.00017 -0.00018 -3.09320 D38 3.12007 0.00003 -0.00035 -0.00041 -0.00076 3.11931 D39 0.03899 -0.00000 -0.00020 -0.00009 -0.00029 0.03870 D40 -0.00106 0.00001 -0.00029 0.00034 0.00004 -0.00101 D41 -3.13270 -0.00002 -0.00010 0.00026 0.00016 -3.13254 D42 2.00134 0.00004 0.00302 -0.00100 0.00202 2.00336 D43 -1.20046 0.00008 0.00287 -0.00130 0.00158 -1.19889 D44 -3.11086 -0.00005 -0.00055 0.00087 0.00032 -3.11054 D45 0.00556 0.00009 -0.00027 0.00119 0.00091 0.00647 Item Value Threshold Converged? Maximum Force 0.002826 0.002500 NO RMS Force 0.000446 0.001667 YES Maximum Displacement 0.014967 0.010000 NO RMS Displacement 0.003240 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.997378 0.000000 3 C 4.367190 1.396459 0.000000 4 C 3.402290 2.402012 2.776028 0.000000 5 C 5.863827 2.525235 3.812872 2.534204 0.000000 6 C 4.625739 1.395892 2.427912 1.401750 1.509324 7 C 3.075033 2.422785 1.394136 2.418400 4.327950 8 C 2.375478 2.793782 2.419983 1.391340 3.821338 9 C 6.098002 3.606104 4.796065 3.185344 1.523733 10 O 3.021640 3.696650 2.430923 3.653642 5.699420 11 O 7.440995 4.642137 5.938212 4.474161 2.367712 12 O 5.464954 3.979274 4.933367 3.130599 2.449832 13 O 1.430849 4.166624 3.688170 2.381237 4.913307 14 H 1.092520 5.991051 5.384368 4.196031 6.667358 15 H 1.097885 4.953709 4.515006 3.347274 5.589790 16 H 1.094554 5.091232 4.199372 3.967245 6.382938 17 H 6.058448 1.087409 2.148269 3.393595 2.732855 18 H 5.122864 2.158442 1.089252 3.865269 4.682578 19 H 3.548812 3.396929 3.861228 1.085629 2.760638 20 H 6.186389 3.272739 4.467031 2.836011 1.099817 21 H 6.741711 2.624344 4.017224 3.437988 1.095395 22 H 3.937074 3.837794 2.450741 4.332145 6.103751 23 H 7.708335 5.367571 6.597663 5.017558 3.203355 6 7 8 9 10 6 C 0.000000 7 C 2.818744 0.000000 8 C 2.438448 1.409505 0.000000 9 C 2.554524 5.165966 4.486868 0.000000 10 O 4.190436 1.372657 2.381158 6.498855 0.000000 11 O 3.718277 6.440999 5.806396 1.357875 7.791938 12 O 2.923556 5.068615 4.274464 1.209123 6.303769 13 O 3.677535 2.430539 1.374279 5.404643 2.769315 14 H 5.512538 4.052577 3.262181 6.850822 3.871410 15 H 4.484023 3.419708 2.647739 5.568861 3.623824 16 H 5.017557 2.902492 2.730307 6.718876 2.417294 17 H 2.155943 3.400888 3.881122 3.814242 4.574745 18 H 3.412344 2.150420 3.406995 5.680132 2.684335 19 H 2.169503 3.388125 2.123186 3.081699 4.502807 20 H 2.166314 4.829716 4.157361 2.111559 6.166927 21 H 2.160362 4.829494 4.595943 2.129511 6.185414 22 H 4.614477 1.915852 3.187138 6.970529 0.971057 23 H 4.419147 7.015640 6.313143 1.879057 8.332069 11 12 13 14 15 11 O 0.000000 12 O 2.252808 0.000000 13 O 6.721503 5.016489 0.000000 14 H 8.162595 6.180182 2.024572 0.000000 15 H 6.892611 4.777657 2.089749 1.786732 0.000000 16 H 8.076364 6.128751 2.096405 1.787137 1.791694 17 H 4.600321 4.381934 5.253929 7.066355 5.965279 18 H 6.742279 5.854150 4.574930 6.139072 5.312854 19 H 4.304239 2.902954 2.567509 4.129091 3.404789 20 H 2.652668 3.047304 5.084015 6.867442 6.017700 21 H 2.495494 3.190652 5.797593 7.604189 6.481925 22 H 8.215369 6.851021 3.728734 4.790737 4.464676 23 H 0.977309 2.280271 7.129102 8.386133 7.048580 16 17 18 19 20 16 H 0.000000 17 H 6.106066 0.000000 18 H 4.755087 2.472338 0.000000 19 H 4.349314 4.307782 4.950446 0.000000 20 H 6.803236 3.530365 5.368652 2.787879 0.000000 21 H 7.151376 2.373818 4.693968 3.816360 1.746747 22 H 3.226065 4.542818 2.283388 5.271130 6.639222 23 H 8.382395 5.373613 7.413080 4.739842 3.505070 21 22 23 21 H 0.000000 22 H 6.438544 0.000000 23 H 3.418203 8.789969 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.847731 -2.085314 -0.383050 2 6 0 -0.210988 1.858135 -0.123757 3 6 0 1.162369 1.943515 -0.361871 4 6 0 0.064465 -0.407741 0.624302 5 6 0 -2.259317 0.602866 0.654356 6 6 0 -0.778004 0.684911 0.376794 7 6 0 1.994530 0.855585 -0.102000 8 6 0 1.434511 -0.340073 0.391443 9 6 0 -3.012910 -0.410721 -0.197994 10 8 0 3.353237 0.892401 -0.293694 11 8 0 -4.353018 -0.236987 -0.064756 12 8 0 -2.534135 -1.281043 -0.887408 13 8 0 2.216871 -1.422088 0.716712 14 1 0 3.339645 -2.964633 0.039346 15 1 0 2.103135 -2.406257 -1.123268 16 1 0 3.592404 -1.444162 -0.865165 17 1 0 -0.839889 2.721273 -0.328536 18 1 0 1.592918 2.868392 -0.743577 19 1 0 -0.333250 -1.343615 1.004504 20 1 0 -2.454751 0.325800 1.700605 21 1 0 -2.740642 1.577041 0.515790 22 1 0 3.592918 1.772986 -0.625469 23 1 0 -4.770455 -0.932070 -0.610411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5623035 0.4366433 0.3645317 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.1452484888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -649.861064291 A.U. after 9 cycles Convg = 0.4917D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002065382 RMS 0.000313863 Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 1.69D-02 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00154 0.00477 0.00855 0.01586 0.01932 Eigenvalues --- 0.01963 0.01991 0.02006 0.02070 0.02130 Eigenvalues --- 0.02177 0.02380 0.02530 0.03564 0.03992 Eigenvalues --- 0.04493 0.05342 0.06672 0.10523 0.10589 Eigenvalues --- 0.11078 0.14072 0.15319 0.15904 0.16001 Eigenvalues --- 0.16012 0.16022 0.16067 0.16276 0.17246 Eigenvalues --- 0.20801 0.22791 0.23275 0.23690 0.24561 Eigenvalues --- 0.24867 0.25244 0.26294 0.27361 0.28339 Eigenvalues --- 0.33859 0.34346 0.34407 0.34491 0.34636 Eigenvalues --- 0.34931 0.37020 0.39535 0.40636 0.42711 Eigenvalues --- 0.43705 0.43778 0.43932 0.44400 0.44592 Eigenvalues --- 0.45223 0.48109 0.64479 0.66910 0.76906 Eigenvalues --- 0.79556 0.81392 0.989061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.184 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.94744 -2.84870 0.06733 -0.16607 Cosine: 0.985 > 0.500 Length: 1.077 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01745660 RMS(Int)= 0.00033084 Iteration 2 RMS(Cart)= 0.00038133 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70391 -0.00020 0.00034 -0.00042 -0.00008 2.70383 R2 2.06456 -0.00001 -0.00006 0.00003 -0.00003 2.06453 R3 2.07470 -0.00001 -0.00024 0.00013 -0.00012 2.07459 R4 2.06841 -0.00002 -0.00020 0.00015 -0.00005 2.06835 R5 2.63893 0.00006 0.00015 0.00016 0.00031 2.63923 R6 2.63785 -0.00006 0.00006 -0.00019 -0.00013 2.63772 R7 2.05490 -0.00017 -0.00106 0.00026 -0.00080 2.05411 R8 2.63453 0.00000 0.00022 0.00010 0.00032 2.63485 R9 2.05839 -0.00021 -0.00138 0.00039 -0.00100 2.05739 R10 2.64892 -0.00010 0.00029 -0.00024 0.00005 2.64897 R11 2.62925 -0.00007 -0.00020 0.00002 -0.00018 2.62907 R12 2.05154 -0.00020 -0.00187 0.00045 -0.00143 2.05012 R13 2.85221 0.00011 0.00086 0.00071 0.00157 2.85378 R14 2.87944 -0.00076 -0.00572 0.00036 -0.00536 2.87408 R15 2.07835 0.00002 0.00042 0.00019 0.00062 2.07897 R16 2.07000 0.00002 -0.00019 -0.00016 -0.00035 2.06965 R17 2.66358 0.00007 0.00048 0.00012 0.00060 2.66418 R18 2.59395 -0.00207 -0.00528 -0.00110 -0.00638 2.58757 R19 2.59701 -0.00085 -0.00128 -0.00030 -0.00158 2.59543 R20 2.56601 0.00060 0.00258 0.00011 0.00269 2.56870 R21 2.28491 -0.00039 -0.00004 -0.00019 -0.00023 2.28468 R22 1.83503 -0.00111 -0.00330 0.00007 -0.00322 1.83181 R23 1.84685 -0.00136 -0.00424 0.00019 -0.00406 1.84279 A1 1.84878 -0.00002 -0.00002 0.00003 0.00001 1.84879 A2 1.93338 -0.00000 -0.00116 0.00097 -0.00019 1.93319 A3 1.94657 -0.00005 -0.00056 0.00008 -0.00048 1.94609 A4 1.90790 0.00001 0.00011 -0.00003 0.00009 1.90799 A5 1.91285 0.00001 -0.00016 -0.00021 -0.00037 1.91248 A6 1.91312 0.00004 0.00173 -0.00082 0.00091 1.91403 A7 2.10832 -0.00003 0.00026 -0.00005 0.00020 2.10853 A8 2.08075 0.00000 -0.00051 0.00018 -0.00033 2.08042 A9 2.09410 0.00003 0.00027 -0.00013 0.00013 2.09423 A10 2.10311 0.00003 -0.00024 0.00041 0.00017 2.10328 A11 2.09485 0.00001 -0.00020 0.00012 -0.00008 2.09477 A12 2.08516 -0.00004 0.00045 -0.00053 -0.00008 2.08509 A13 2.12275 -0.00001 -0.00139 0.00052 -0.00087 2.12188 A14 2.11020 -0.00003 0.00028 -0.00038 -0.00011 2.11009 A15 2.05023 0.00004 0.00110 -0.00013 0.00097 2.05120 A16 2.00279 -0.00013 0.00120 0.00031 0.00151 2.00430 A17 1.94232 -0.00000 -0.00279 0.00020 -0.00259 1.93973 A18 1.93869 0.00000 -0.00055 0.00010 -0.00046 1.93822 A19 1.85113 0.00001 -0.00043 -0.00082 -0.00125 1.84988 A20 1.87917 0.00015 0.00195 0.00104 0.00298 1.88215 A21 1.84035 -0.00003 0.00071 -0.00094 -0.00023 1.84011 A22 2.06500 0.00005 0.00060 -0.00032 0.00028 2.06528 A23 2.10632 0.00012 -0.00232 0.00091 -0.00142 2.10491 A24 2.11182 -0.00016 0.00173 -0.00060 0.00113 2.11295 A25 2.08296 -0.00010 -0.00066 -0.00045 -0.00112 2.08184 A26 2.14584 0.00006 0.00044 0.00037 0.00081 2.14665 A27 2.05434 0.00004 0.00023 0.00010 0.00032 2.05466 A28 2.08413 0.00007 0.00142 -0.00009 0.00133 2.08546 A29 2.07450 0.00001 -0.00051 0.00114 0.00063 2.07512 A30 2.12299 -0.00008 -0.00096 -0.00092 -0.00188 2.12110 A31 1.92634 0.00033 0.00108 0.00120 0.00228 1.92862 A32 2.21670 0.00026 0.00136 0.00058 0.00193 2.21864 A33 2.13984 -0.00059 -0.00243 -0.00179 -0.00421 2.13563 A34 1.89268 -0.00001 0.00179 0.00012 0.00191 1.89458 A35 1.85018 -0.00022 -0.00287 0.00096 -0.00191 1.84826 A36 2.01975 -0.00016 -0.00138 -0.00022 -0.00160 2.01815 D1 -3.04668 -0.00017 -0.00793 -0.00681 -0.01474 -3.06142 D2 -0.97963 -0.00017 -0.00842 -0.00631 -0.01473 -0.99436 D3 1.15641 -0.00015 -0.00742 -0.00662 -0.01404 1.14237 D4 -0.00102 -0.00000 0.00017 -0.00020 -0.00003 -0.00105 D5 -3.13130 -0.00002 -0.00022 -0.00060 -0.00081 -3.13211 D6 3.13556 0.00001 0.00178 -0.00116 0.00062 3.13618 D7 0.00528 -0.00000 0.00139 -0.00155 -0.00016 0.00512 D8 -0.00844 -0.00000 -0.00096 0.00086 -0.00010 -0.00854 D9 3.12413 0.00002 -0.00083 -0.00077 -0.00160 3.12253 D10 3.13820 -0.00001 -0.00257 0.00182 -0.00075 3.13745 D11 -0.01241 0.00000 -0.00245 0.00019 -0.00226 -0.01467 D12 0.01163 0.00000 0.00110 -0.00092 0.00017 0.01180 D13 -3.11974 -0.00004 0.00089 -0.00269 -0.00180 -3.12153 D14 -3.14121 0.00002 0.00148 -0.00053 0.00095 -3.14026 D15 0.01061 -0.00002 0.00128 -0.00230 -0.00102 0.00959 D16 0.00739 0.00000 0.00046 -0.00040 0.00007 0.00746 D17 -3.12515 -0.00002 0.00035 0.00123 0.00159 -3.12356 D18 -3.13120 0.00003 0.00299 -0.00102 0.00196 -3.12923 D19 0.01945 0.00001 0.00287 0.00061 0.00348 0.02293 D20 0.00309 0.00000 0.00080 -0.00071 0.00009 0.00318 D21 3.08541 0.00003 -0.00013 0.00167 0.00154 3.08695 D22 -3.14141 -0.00003 -0.00164 -0.00011 -0.00175 3.14003 D23 -0.05909 0.00000 -0.00257 0.00227 -0.00030 -0.05939 D24 2.02940 0.00005 0.01695 0.00111 0.01806 2.04746 D25 -1.12145 0.00007 0.01708 -0.00057 0.01651 -1.10495 D26 -2.15175 -0.00003 0.01513 0.00040 0.01553 -2.13622 D27 0.98058 -0.00001 0.01525 -0.00127 0.01398 0.99456 D28 -0.10694 -0.00006 0.01389 -0.00058 0.01331 -0.09363 D29 3.02539 -0.00004 0.01402 -0.00226 0.01176 3.03715 D30 -2.93912 0.00009 0.02745 0.00977 0.03721 -2.90191 D31 0.22840 0.00000 0.02703 0.01025 0.03728 0.26568 D32 1.19241 0.00016 0.03054 0.00992 0.04047 1.23288 D33 -1.92325 0.00008 0.03013 0.01040 0.04053 -1.88272 D34 -0.77093 0.00012 0.02907 0.01092 0.03999 -0.73094 D35 2.39659 0.00004 0.02865 0.01140 0.04006 2.43665 D36 -0.01259 -0.00000 -0.00158 0.00137 -0.00021 -0.01280 D37 -3.09320 -0.00004 -0.00064 -0.00115 -0.00179 -3.09499 D38 3.11931 0.00003 -0.00138 0.00305 0.00166 3.12097 D39 0.03870 -0.00001 -0.00044 0.00053 0.00008 0.03878 D40 -0.00101 0.00001 0.00107 0.00095 0.00202 0.00101 D41 -3.13254 -0.00002 0.00087 -0.00078 0.00009 -3.13245 D42 2.00336 0.00001 -0.00122 -0.00793 -0.00915 1.99421 D43 -1.19889 0.00005 -0.00209 -0.00546 -0.00755 -1.20644 D44 -3.11054 -0.00003 0.00296 0.00075 0.00371 -3.10683 D45 0.00647 0.00006 0.00341 0.00034 0.00375 0.01022 Item Value Threshold Converged? Maximum Force 0.002065 0.002500 YES RMS Force 0.000314 0.001667 YES Maximum Displacement 0.114096 0.010000 NO RMS Displacement 0.017474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.992912 0.000000 3 C 4.365170 1.396623 0.000000 4 C 3.396962 2.402174 2.776641 0.000000 5 C 5.859053 2.524886 3.813162 2.535763 0.000000 6 C 4.619942 1.395822 2.428135 1.401776 1.510153 7 C 3.074790 2.423190 1.394304 2.419534 4.329414 8 C 2.373544 2.793028 2.419609 1.391246 3.822211 9 C 6.086469 3.612101 4.802009 3.179320 1.520895 10 O 3.023945 3.694141 2.428646 3.651406 5.697535 11 O 7.436176 4.634072 5.931226 4.478133 2.368320 12 O 5.446397 4.005141 4.959458 3.115816 2.448277 13 O 1.430806 4.165127 3.686463 2.380880 4.914605 14 H 1.092502 5.988400 5.379869 4.196984 6.670867 15 H 1.097823 4.957066 4.525205 3.341444 5.583867 16 H 1.094526 5.075695 4.187198 3.954416 6.367798 17 H 6.053194 1.086986 2.147863 3.393362 2.731599 18 H 5.121533 2.158101 1.088725 3.865357 4.681928 19 H 3.542487 3.396274 3.861086 1.084875 2.762138 20 H 6.187686 3.266259 4.461802 2.840751 1.100143 21 H 6.734628 2.622343 4.015682 3.439210 1.095209 22 H 3.937363 3.836847 2.449798 4.330280 6.102703 23 H 7.696504 5.362407 6.593026 5.014278 3.200173 6 7 8 9 10 6 C 0.000000 7 C 2.819405 0.000000 8 C 2.437798 1.409823 0.000000 9 C 2.554063 5.168647 4.483502 0.000000 10 O 4.187726 1.369281 2.378790 6.498042 0.000000 11 O 3.716589 6.439027 5.808315 1.359297 7.786289 12 O 2.929188 5.082256 4.268950 1.209000 6.314049 13 O 3.676671 2.428815 1.373445 5.398256 2.765761 14 H 5.512324 4.047755 3.261121 6.848040 3.863135 15 H 4.480451 3.432110 2.651313 5.555899 3.640496 16 H 5.001738 2.894171 2.721903 6.697751 2.418080 17 H 2.155611 3.400730 3.879943 3.823271 4.571989 18 H 3.411983 2.150087 3.406333 5.687587 2.683035 19 H 2.168834 3.388701 2.123099 3.068598 4.500360 20 H 2.165441 4.828643 4.159570 2.108385 6.162750 21 H 2.160621 4.829517 4.595954 2.129123 6.182208 22 H 4.612829 1.912896 3.184505 6.972998 0.969352 23 H 4.414866 7.012367 6.309643 1.877447 8.325132 11 12 13 14 15 11 O 0.000000 12 O 2.251377 0.000000 13 O 6.727134 4.998118 0.000000 14 H 8.172074 6.164659 2.024529 0.000000 15 H 6.882650 4.759907 2.089531 1.786722 0.000000 16 H 8.056208 6.107853 2.096012 1.786864 1.792196 17 H 4.587714 4.416249 5.252023 7.063019 5.968058 18 H 6.731852 5.886883 4.572847 6.133041 5.325819 19 H 4.313196 2.861953 2.568352 4.132801 3.390900 20 H 2.671493 3.032197 5.089445 6.878313 6.016546 21 H 2.484322 3.199170 5.798297 7.604975 6.474064 22 H 8.208358 6.870064 3.723863 4.779787 4.481465 23 H 0.975162 2.275109 7.126536 8.387803 7.031878 16 17 18 19 20 16 H 0.000000 17 H 6.089078 0.000000 18 H 4.744156 2.471638 0.000000 19 H 4.337313 4.306771 4.949782 0.000000 20 H 6.795158 3.520889 5.361065 2.798365 0.000000 21 H 7.132718 2.370417 4.691209 3.818046 1.746704 22 H 3.223412 4.541998 2.284108 5.268621 6.633937 23 H 8.356696 5.367681 7.407298 4.736814 3.513913 21 22 23 21 H 0.000000 22 H 6.436250 0.000000 23 H 3.409180 8.783718 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837501 -2.087415 -0.390589 2 6 0 -0.206881 1.861097 -0.125702 3 6 0 1.167222 1.945449 -0.360820 4 6 0 0.063970 -0.406348 0.619801 5 6 0 -2.259082 0.609896 0.647614 6 6 0 -0.776352 0.687915 0.371960 7 6 0 1.998038 0.856328 -0.100738 8 6 0 1.434421 -0.339230 0.389749 9 6 0 -3.011112 -0.414806 -0.187585 10 8 0 3.353646 0.890481 -0.290713 11 8 0 -4.351976 -0.210625 -0.097690 12 8 0 -2.536132 -1.319074 -0.834404 13 8 0 2.215402 -1.421875 0.712704 14 1 0 3.342928 -2.959182 0.031462 15 1 0 2.085928 -2.420293 -1.118289 16 1 0 3.570241 -1.443040 -0.886430 17 1 0 -0.834040 2.724800 -0.331196 18 1 0 1.599099 2.869780 -0.740840 19 1 0 -0.336045 -1.342041 0.995860 20 1 0 -2.454052 0.346762 1.697882 21 1 0 -2.738961 1.582791 0.497035 22 1 0 3.596910 1.769214 -0.619793 23 1 0 -4.765868 -0.917345 -0.627012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5614789 0.4376187 0.3642619 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3781193706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861098728 A.U. after 11 cycles Convg = 0.8585D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000596114 RMS 0.000109878 Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.08D-01 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00126 0.00444 0.00763 0.01584 0.01932 Eigenvalues --- 0.01963 0.01990 0.02006 0.02068 0.02088 Eigenvalues --- 0.02145 0.02381 0.02526 0.03564 0.03995 Eigenvalues --- 0.04485 0.05346 0.06688 0.10549 0.10616 Eigenvalues --- 0.11081 0.14057 0.15333 0.15903 0.16001 Eigenvalues --- 0.16012 0.16033 0.16066 0.16276 0.17259 Eigenvalues --- 0.20824 0.22785 0.23168 0.23722 0.24611 Eigenvalues --- 0.24881 0.25247 0.26475 0.27403 0.28384 Eigenvalues --- 0.34229 0.34348 0.34402 0.34491 0.34672 Eigenvalues --- 0.34936 0.38040 0.39648 0.40513 0.42753 Eigenvalues --- 0.43707 0.43773 0.43946 0.44428 0.44548 Eigenvalues --- 0.46005 0.48160 0.64759 0.74174 0.76908 Eigenvalues --- 0.79969 0.84339 1.007581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12751 -0.22200 0.05651 0.01186 0.02612 Cosine: 0.997 > 0.500 Length: 1.027 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00511260 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70383 -0.00013 -0.00009 -0.00008 -0.00017 2.70366 R2 2.06453 0.00000 -0.00000 -0.00001 -0.00001 2.06451 R3 2.07459 0.00004 0.00001 0.00004 0.00004 2.07463 R4 2.06835 0.00001 -0.00002 0.00005 0.00003 2.06839 R5 2.63923 -0.00004 0.00002 -0.00005 -0.00004 2.63920 R6 2.63772 -0.00004 -0.00002 -0.00006 -0.00008 2.63764 R7 2.05411 0.00012 -0.00006 0.00006 0.00000 2.05411 R8 2.63485 0.00002 0.00004 0.00002 0.00007 2.63492 R9 2.05739 0.00017 -0.00006 0.00010 0.00004 2.05743 R10 2.64897 -0.00001 -0.00005 0.00016 0.00011 2.64908 R11 2.62907 -0.00000 0.00001 -0.00011 -0.00010 2.62897 R12 2.05012 0.00021 -0.00009 0.00012 0.00004 2.05015 R13 2.85378 -0.00007 0.00015 -0.00007 0.00008 2.85385 R14 2.87408 0.00028 -0.00051 0.00016 -0.00035 2.87373 R15 2.07897 0.00001 0.00005 0.00002 0.00007 2.07904 R16 2.06965 -0.00002 -0.00003 -0.00006 -0.00009 2.06955 R17 2.66418 0.00007 0.00008 0.00011 0.00019 2.66437 R18 2.58757 0.00031 -0.00067 -0.00017 -0.00084 2.58672 R19 2.59543 0.00000 -0.00028 0.00013 -0.00016 2.59528 R20 2.56870 -0.00014 0.00015 0.00035 0.00050 2.56920 R21 2.28468 0.00012 -0.00002 -0.00000 -0.00002 2.28465 R22 1.83181 0.00049 -0.00030 0.00018 -0.00012 1.83169 R23 1.84279 0.00060 -0.00037 0.00021 -0.00016 1.84263 A1 1.84879 0.00002 -0.00001 0.00020 0.00018 1.84898 A2 1.93319 -0.00001 0.00001 -0.00021 -0.00020 1.93299 A3 1.94609 0.00005 0.00002 -0.00000 0.00001 1.94611 A4 1.90799 0.00000 -0.00002 0.00015 0.00014 1.90812 A5 1.91248 -0.00001 -0.00003 -0.00007 -0.00010 1.91238 A6 1.91403 -0.00005 0.00003 -0.00005 -0.00002 1.91401 A7 2.10853 -0.00005 -0.00003 -0.00008 -0.00012 2.10841 A8 2.08042 0.00003 -0.00000 0.00001 0.00001 2.08043 A9 2.09423 0.00002 0.00003 0.00007 0.00011 2.09433 A10 2.10328 0.00006 0.00008 0.00009 0.00018 2.10346 A11 2.09477 -0.00001 0.00000 -0.00005 -0.00005 2.09472 A12 2.08509 -0.00005 -0.00009 -0.00004 -0.00013 2.08496 A13 2.12188 0.00008 0.00000 -0.00000 0.00000 2.12189 A14 2.11009 -0.00003 -0.00003 -0.00005 -0.00008 2.11002 A15 2.05120 -0.00005 0.00002 0.00005 0.00007 2.05127 A16 2.00430 -0.00015 0.00002 -0.00026 -0.00024 2.00406 A17 1.93973 0.00005 -0.00022 -0.00012 -0.00034 1.93939 A18 1.93822 0.00006 -0.00002 0.00033 0.00031 1.93853 A19 1.84988 0.00003 -0.00009 -0.00021 -0.00030 1.84958 A20 1.88215 0.00004 0.00035 0.00016 0.00051 1.88266 A21 1.84011 -0.00002 -0.00004 0.00011 0.00007 1.84018 A22 2.06528 0.00001 0.00002 0.00006 0.00008 2.06536 A23 2.10491 0.00014 -0.00001 0.00014 0.00013 2.10504 A24 2.11295 -0.00015 -0.00001 -0.00019 -0.00020 2.11275 A25 2.08184 0.00000 -0.00013 -0.00003 -0.00015 2.08169 A26 2.14665 -0.00002 0.00004 0.00004 0.00008 2.14673 A27 2.05466 0.00002 0.00009 -0.00002 0.00007 2.05474 A28 2.08546 -0.00010 0.00005 -0.00003 0.00002 2.08548 A29 2.07512 0.00003 -0.00003 0.00044 0.00040 2.07553 A30 2.12110 0.00007 -0.00001 -0.00042 -0.00042 2.12068 A31 1.92862 -0.00011 0.00030 -0.00036 -0.00006 1.92856 A32 2.21864 -0.00018 0.00014 -0.00028 -0.00014 2.21850 A33 2.13563 0.00029 -0.00044 0.00062 0.00017 2.13580 A34 1.89458 0.00001 0.00017 0.00019 0.00036 1.89495 A35 1.84826 -0.00004 -0.00017 -0.00064 -0.00081 1.84745 A36 2.01815 0.00012 0.00007 -0.00048 -0.00040 2.01774 D1 -3.06142 -0.00011 -0.00179 -0.00587 -0.00766 -3.06908 D2 -0.99436 -0.00010 -0.00181 -0.00568 -0.00749 -1.00185 D3 1.14237 -0.00013 -0.00176 -0.00590 -0.00765 1.13472 D4 -0.00105 -0.00000 -0.00002 -0.00001 -0.00003 -0.00108 D5 -3.13211 0.00000 -0.00006 -0.00013 -0.00019 -3.13230 D6 3.13618 -0.00000 0.00002 0.00020 0.00022 3.13641 D7 0.00512 0.00000 -0.00002 0.00008 0.00006 0.00518 D8 -0.00854 0.00001 -0.00002 0.00034 0.00032 -0.00822 D9 3.12253 0.00002 -0.00000 0.00068 0.00068 3.12321 D10 3.13745 0.00001 -0.00006 0.00013 0.00007 3.13752 D11 -0.01467 0.00002 -0.00004 0.00047 0.00043 -0.01424 D12 0.01180 -0.00000 0.00006 -0.00038 -0.00032 0.01148 D13 -3.12153 0.00001 -0.00012 0.00000 -0.00012 -3.12165 D14 -3.14026 -0.00001 0.00010 -0.00026 -0.00016 -3.14042 D15 0.00959 0.00001 -0.00008 0.00012 0.00004 0.00963 D16 0.00746 -0.00000 0.00002 -0.00029 -0.00027 0.00718 D17 -3.12356 -0.00002 -0.00000 -0.00063 -0.00063 -3.12419 D18 -3.12923 -0.00000 0.00023 -0.00004 0.00019 -3.12905 D19 0.02293 -0.00001 0.00021 -0.00038 -0.00017 0.02276 D20 0.00318 -0.00000 0.00003 -0.00010 -0.00007 0.00311 D21 3.08695 -0.00001 0.00021 -0.00035 -0.00014 3.08680 D22 3.14003 -0.00000 -0.00018 -0.00033 -0.00052 3.13952 D23 -0.05939 -0.00001 0.00000 -0.00059 -0.00059 -0.05998 D24 2.04746 -0.00002 0.00076 -0.00228 -0.00152 2.04594 D25 -1.10495 -0.00001 0.00077 -0.00193 -0.00116 -1.10610 D26 -2.13622 -0.00005 0.00049 -0.00283 -0.00235 -2.13857 D27 0.99456 -0.00004 0.00050 -0.00248 -0.00198 0.99258 D28 -0.09363 -0.00001 0.00028 -0.00256 -0.00228 -0.09590 D29 3.03715 0.00000 0.00030 -0.00221 -0.00191 3.03524 D30 -2.90191 0.00002 0.00298 0.00676 0.00974 -2.89217 D31 0.26568 0.00008 0.00304 0.00757 0.01062 0.27629 D32 1.23288 0.00004 0.00332 0.00723 0.01054 1.24342 D33 -1.88272 0.00010 0.00338 0.00804 0.01142 -1.87130 D34 -0.73094 0.00003 0.00325 0.00713 0.01038 -0.72057 D35 2.43665 0.00009 0.00331 0.00794 0.01125 2.44790 D36 -0.01280 0.00001 -0.00006 0.00043 0.00037 -0.01243 D37 -3.09499 0.00001 -0.00025 0.00066 0.00042 -3.09457 D38 3.12097 -0.00001 0.00011 0.00007 0.00018 3.12115 D39 0.03878 -0.00000 -0.00008 0.00030 0.00022 0.03901 D40 0.00101 -0.00001 0.00016 -0.00008 0.00007 0.00108 D41 -3.13245 0.00001 -0.00002 0.00029 0.00027 -3.13218 D42 1.99421 0.00001 0.00018 -0.00339 -0.00321 1.99100 D43 -1.20644 0.00000 0.00036 -0.00364 -0.00327 -1.20971 D44 -3.10683 0.00003 0.00031 0.00073 0.00104 -3.10579 D45 0.01022 -0.00003 0.00027 -0.00006 0.00021 0.01043 Item Value Threshold Converged? Maximum Force 0.000596 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.017997 0.010000 NO RMS Displacement 0.005113 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.992467 0.000000 3 C 4.365524 1.396604 0.000000 4 C 3.395388 2.402241 2.776566 0.000000 5 C 5.856966 2.524978 3.813165 2.535704 0.000000 6 C 4.618595 1.395779 2.427999 1.401833 1.510194 7 C 3.075498 2.423327 1.394339 2.419586 4.329515 8 C 2.373094 2.793130 2.419618 1.391192 3.822151 9 C 6.083436 3.611222 4.800933 3.179368 1.520711 10 O 3.025942 3.693842 2.428337 3.651057 5.697196 11 O 7.434295 4.629696 5.926918 4.479716 2.368330 12 O 5.441886 4.007448 4.961313 3.114439 2.448015 13 O 1.430714 4.165149 3.686231 2.381045 4.914728 14 H 1.092494 5.988583 5.378770 4.198486 6.672687 15 H 1.097847 4.961163 4.531896 3.340191 5.581843 16 H 1.094544 5.069782 4.182704 3.948887 6.360590 17 H 6.052733 1.086988 2.147854 3.393462 2.731839 18 H 5.122341 2.158073 1.088745 3.865303 4.681991 19 H 3.540244 3.396308 3.861032 1.084894 2.761912 20 H 6.184406 3.266898 4.462240 2.839633 1.100182 21 H 6.733285 2.622917 4.016202 3.439254 1.095161 22 H 3.939344 3.836824 2.449787 4.330131 6.102659 23 H 7.693570 5.358314 6.588722 5.015092 3.199703 6 7 8 9 10 6 C 0.000000 7 C 2.819454 0.000000 8 C 2.437802 1.409922 0.000000 9 C 2.553748 5.167907 4.483149 0.000000 10 O 4.187333 1.368834 2.378547 6.496782 0.000000 11 O 3.715473 6.436902 5.808692 1.359563 7.783577 12 O 2.929864 5.082838 4.267992 1.208987 6.314076 13 O 3.676798 2.428543 1.373362 5.398497 2.765196 14 H 5.513553 4.046157 3.261114 6.850785 3.859849 15 H 4.480961 3.438889 2.653636 5.551871 3.649336 16 H 4.995298 2.891079 2.718189 6.688106 2.419269 17 H 2.155638 3.400840 3.880047 3.822326 4.571677 18 H 3.411872 2.150056 3.406345 5.686356 2.682766 19 H 2.168856 3.388809 2.123112 3.069034 4.500125 20 H 2.165267 4.828694 4.158789 2.108023 6.162414 21 H 2.160842 4.830004 4.596124 2.129310 6.182272 22 H 4.612685 1.912696 3.184416 6.971833 0.969289 23 H 4.413497 7.009829 6.309339 1.877065 8.321937 11 12 13 14 15 11 O 0.000000 12 O 2.251711 0.000000 13 O 6.729581 4.996375 0.000000 14 H 8.177320 6.165745 2.024580 0.000000 15 H 6.878926 4.754394 2.089328 1.786820 0.000000 16 H 8.046428 6.097306 2.095955 1.786808 1.792216 17 H 4.581422 4.419554 5.252044 7.063199 5.972384 18 H 6.726209 5.889376 4.572544 6.131276 5.334022 19 H 4.317546 2.858225 2.568804 4.135502 3.385609 20 H 2.676231 3.028096 5.088525 6.878913 6.011542 21 H 2.481021 3.201532 5.798483 7.606779 6.474103 22 H 8.204657 6.871056 3.723297 4.776206 4.491239 23 H 0.975076 2.274754 7.128185 8.392637 7.026643 16 17 18 19 20 16 H 0.000000 17 H 6.082853 0.000000 18 H 4.740410 2.471596 0.000000 19 H 4.332075 4.306832 4.949750 0.000000 20 H 6.788500 3.522165 5.361858 2.796435 0.000000 21 H 7.126038 2.371294 4.691863 3.817773 1.746744 22 H 3.224099 4.541968 2.284108 5.268537 6.634148 23 H 8.345494 5.362163 7.401801 4.740059 3.516504 21 22 23 21 H 0.000000 22 H 6.436699 0.000000 23 H 3.406902 8.779672 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835316 -2.087873 -0.391981 2 6 0 -0.207836 1.860853 -0.124552 3 6 0 1.166018 1.945770 -0.360808 4 6 0 0.064848 -0.406451 0.620926 5 6 0 -2.258863 0.608112 0.649681 6 6 0 -0.776256 0.687377 0.373495 7 6 0 1.997708 0.857079 -0.101530 8 6 0 1.435030 -0.338698 0.389786 9 6 0 -3.010240 -0.415899 -0.186618 10 8 0 3.352674 0.891861 -0.292746 11 8 0 -4.350939 -0.205164 -0.105822 12 8 0 -2.535279 -1.325021 -0.826588 13 8 0 2.217234 -1.420477 0.712329 14 1 0 3.349162 -2.954416 0.030640 15 1 0 2.080363 -2.428828 -1.112441 16 1 0 3.560511 -1.441634 -0.896456 17 1 0 -0.835556 2.724236 -0.329684 18 1 0 1.597144 2.870280 -0.741303 19 1 0 -0.334539 -1.342382 0.997115 20 1 0 -2.452870 0.342631 1.699577 21 1 0 -2.739533 1.580919 0.501419 22 1 0 3.595533 1.770572 -0.622002 23 1 0 -4.764081 -0.912587 -0.634631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5608428 0.4378431 0.3643454 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4176899686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -649.861104529 A.U. after 9 cycles Convg = 0.7401D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000706673 RMS 0.000128574 Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 3.01D-02 DXMaxT set to 3.73D-01 Eigenvalues --- 0.00101 0.00187 0.00618 0.01584 0.01904 Eigenvalues --- 0.01957 0.01992 0.02005 0.02029 0.02079 Eigenvalues --- 0.02146 0.02394 0.02527 0.03564 0.03992 Eigenvalues --- 0.04465 0.05340 0.06695 0.10531 0.10597 Eigenvalues --- 0.11082 0.14054 0.15256 0.15971 0.16003 Eigenvalues --- 0.16012 0.16063 0.16235 0.16590 0.17581 Eigenvalues --- 0.20651 0.22866 0.23155 0.23663 0.24563 Eigenvalues --- 0.24956 0.25238 0.26467 0.27008 0.27433 Eigenvalues --- 0.34008 0.34344 0.34400 0.34479 0.34635 Eigenvalues --- 0.34933 0.38778 0.39599 0.40510 0.42750 Eigenvalues --- 0.43691 0.43752 0.43932 0.44364 0.44577 Eigenvalues --- 0.45144 0.48168 0.64670 0.76887 0.78669 Eigenvalues --- 0.79258 0.86390 0.988181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.104 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.59219 -3.19691 -2.45798 1.90731 -0.01972 DIIS coeff's: 0.17511 Cosine: 0.967 > 0.500 Length: 1.143 GDIIS step was calculated using 6 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02226840 RMS(Int)= 0.00035832 Iteration 2 RMS(Cart)= 0.00040815 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70366 -0.00008 -0.00108 0.00018 -0.00090 2.70275 R2 2.06451 0.00000 -0.00002 -0.00004 -0.00006 2.06445 R3 2.07463 0.00004 0.00032 0.00003 0.00035 2.07498 R4 2.06839 0.00001 0.00019 -0.00004 0.00015 2.06854 R5 2.63920 -0.00001 -0.00017 0.00008 -0.00009 2.63911 R6 2.63764 -0.00001 -0.00039 0.00015 -0.00024 2.63740 R7 2.05411 0.00012 0.00045 -0.00012 0.00033 2.05444 R8 2.63492 0.00000 0.00024 -0.00017 0.00008 2.63499 R9 2.05743 0.00016 0.00077 -0.00018 0.00059 2.05802 R10 2.64908 -0.00003 0.00007 0.00009 0.00015 2.64923 R11 2.62897 0.00003 -0.00022 0.00007 -0.00015 2.62882 R12 2.05015 0.00018 0.00098 -0.00038 0.00060 2.05075 R13 2.85385 -0.00006 0.00024 -0.00013 0.00011 2.85396 R14 2.87373 0.00038 0.00060 0.00040 0.00099 2.87472 R15 2.07904 0.00000 0.00015 0.00004 0.00019 2.07924 R16 2.06955 -0.00003 -0.00029 -0.00014 -0.00043 2.06912 R17 2.66437 0.00002 0.00063 -0.00011 0.00052 2.66489 R18 2.58672 0.00060 -0.00195 0.00077 -0.00119 2.58554 R19 2.59528 0.00009 -0.00062 0.00020 -0.00043 2.59485 R20 2.56920 -0.00031 0.00081 0.00001 0.00082 2.57002 R21 2.28465 0.00011 -0.00013 0.00003 -0.00010 2.28455 R22 1.83169 0.00055 0.00061 0.00010 0.00071 1.83240 R23 1.84263 0.00071 0.00079 0.00026 0.00105 1.84368 A1 1.84898 0.00001 0.00063 -0.00025 0.00039 1.84936 A2 1.93299 0.00003 -0.00000 -0.00006 -0.00007 1.93292 A3 1.94611 0.00005 0.00042 0.00011 0.00053 1.94664 A4 1.90812 -0.00001 0.00038 -0.00009 0.00029 1.90841 A5 1.91238 -0.00002 -0.00036 -0.00038 -0.00074 1.91163 A6 1.91401 -0.00005 -0.00101 0.00063 -0.00038 1.91363 A7 2.10841 -0.00003 -0.00066 0.00019 -0.00047 2.10794 A8 2.08043 0.00002 0.00034 -0.00013 0.00021 2.08064 A9 2.09433 0.00000 0.00032 -0.00006 0.00026 2.09459 A10 2.10346 0.00004 0.00103 -0.00032 0.00071 2.10417 A11 2.09472 -0.00000 -0.00004 0.00005 0.00001 2.09473 A12 2.08496 -0.00003 -0.00099 0.00027 -0.00072 2.08424 A13 2.12189 0.00007 0.00083 -0.00037 0.00046 2.12234 A14 2.11002 -0.00003 -0.00052 0.00007 -0.00045 2.10957 A15 2.05127 -0.00005 -0.00031 0.00031 -0.00000 2.05127 A16 2.00406 -0.00010 -0.00148 0.00015 -0.00133 2.00273 A17 1.93939 0.00004 -0.00022 -0.00091 -0.00113 1.93826 A18 1.93853 0.00004 0.00138 -0.00010 0.00128 1.93982 A19 1.84958 0.00001 -0.00106 -0.00034 -0.00140 1.84818 A20 1.88266 0.00003 0.00170 0.00005 0.00176 1.88442 A21 1.84018 -0.00000 -0.00031 0.00126 0.00096 1.84114 A22 2.06536 -0.00001 -0.00003 0.00006 0.00004 2.06540 A23 2.10504 0.00011 0.00179 -0.00076 0.00103 2.10607 A24 2.11275 -0.00010 -0.00176 0.00070 -0.00106 2.11169 A25 2.08169 0.00001 -0.00054 0.00018 -0.00036 2.08133 A26 2.14673 -0.00001 0.00015 0.00009 0.00024 2.14697 A27 2.05474 -0.00000 0.00039 -0.00027 0.00012 2.05485 A28 2.08548 -0.00008 -0.00061 0.00024 -0.00037 2.08511 A29 2.07553 0.00001 0.00171 -0.00056 0.00115 2.07667 A30 2.12068 0.00007 -0.00105 0.00025 -0.00080 2.11988 A31 1.92856 -0.00001 0.00004 0.00059 0.00063 1.92920 A32 2.21850 -0.00016 -0.00082 -0.00025 -0.00107 2.21743 A33 2.13580 0.00017 0.00069 -0.00034 0.00034 2.13615 A34 1.89495 -0.00002 0.00077 -0.00048 0.00030 1.89524 A35 1.84745 0.00011 -0.00173 0.00136 -0.00036 1.84709 A36 2.01774 0.00013 -0.00051 0.00005 -0.00046 2.01729 D1 -3.06908 -0.00009 -0.02851 -0.00697 -0.03548 -3.10456 D2 -1.00185 -0.00009 -0.02769 -0.00726 -0.03495 -1.03680 D3 1.13472 -0.00010 -0.02869 -0.00642 -0.03511 1.09961 D4 -0.00108 0.00000 -0.00026 0.00010 -0.00017 -0.00124 D5 -3.13230 0.00000 -0.00076 0.00054 -0.00022 -3.13252 D6 3.13641 -0.00001 -0.00020 0.00004 -0.00016 3.13624 D7 0.00518 -0.00000 -0.00070 0.00048 -0.00022 0.00496 D8 -0.00822 -0.00000 0.00171 -0.00101 0.00070 -0.00752 D9 3.12321 0.00001 0.00293 -0.00025 0.00267 3.12588 D10 3.13752 0.00001 0.00165 -0.00095 0.00069 3.13821 D11 -0.01424 0.00001 0.00287 -0.00019 0.00267 -0.01157 D12 0.01148 -0.00000 -0.00168 0.00087 -0.00081 0.01067 D13 -3.12165 0.00000 -0.00140 0.00093 -0.00047 -3.12213 D14 -3.14042 -0.00001 -0.00118 0.00043 -0.00075 -3.14118 D15 0.00963 -0.00000 -0.00091 0.00049 -0.00042 0.00921 D16 0.00718 0.00000 -0.00124 0.00098 -0.00025 0.00693 D17 -3.12419 -0.00001 -0.00247 0.00023 -0.00225 -3.12644 D18 -3.12905 -0.00001 -0.00051 -0.00022 -0.00073 -3.12978 D19 0.02276 -0.00002 -0.00175 -0.00098 -0.00273 0.02003 D20 0.00311 -0.00000 -0.00067 -0.00004 -0.00071 0.00240 D21 3.08680 -0.00001 0.00019 -0.00145 -0.00126 3.08554 D22 3.13952 0.00001 -0.00138 0.00113 -0.00025 3.13927 D23 -0.05998 0.00000 -0.00051 -0.00029 -0.00080 -0.06078 D24 2.04594 -0.00002 -0.01443 -0.00140 -0.01583 2.03011 D25 -1.10610 -0.00001 -0.01317 -0.00062 -0.01379 -1.11989 D26 -2.13857 -0.00005 -0.01705 -0.00243 -0.01948 -2.15805 D27 0.99258 -0.00004 -0.01579 -0.00165 -0.01744 0.97514 D28 -0.09590 -0.00001 -0.01669 -0.00150 -0.01819 -0.11410 D29 3.03524 -0.00000 -0.01543 -0.00072 -0.01616 3.01909 D30 -2.89217 0.00003 0.02742 0.01336 0.04078 -2.85139 D31 0.27629 0.00008 0.03088 0.01363 0.04451 0.32080 D32 1.24342 0.00004 0.02944 0.01467 0.04411 1.28753 D33 -1.87130 0.00009 0.03290 0.01494 0.04784 -1.82346 D34 -0.72057 0.00002 0.02952 0.01337 0.04289 -0.67768 D35 2.44790 0.00008 0.03298 0.01364 0.04662 2.49452 D36 -0.01243 0.00000 0.00214 -0.00089 0.00124 -0.01119 D37 -3.09457 0.00001 0.00115 0.00059 0.00174 -3.09284 D38 3.12115 -0.00000 0.00187 -0.00095 0.00092 3.12207 D39 0.03901 0.00000 0.00089 0.00053 0.00142 0.04042 D40 0.00108 -0.00000 0.00010 0.00012 0.00022 0.00130 D41 -3.13218 0.00000 0.00037 0.00018 0.00055 -3.13162 D42 1.99100 0.00002 -0.01084 0.00396 -0.00689 1.98411 D43 -1.20971 0.00001 -0.00994 0.00251 -0.00743 -1.21714 D44 -3.10579 0.00003 0.00285 0.00135 0.00420 -3.10159 D45 0.01043 -0.00002 -0.00044 0.00109 0.00065 0.01108 Item Value Threshold Converged? Maximum Force 0.000707 0.002500 YES RMS Force 0.000129 0.001667 YES Maximum Displacement 0.083623 0.010000 NO RMS Displacement 0.022269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.992481 0.000000 3 C 4.366994 1.396558 0.000000 4 C 3.392226 2.402229 2.775933 0.000000 5 C 5.852252 2.525658 3.813384 2.535069 0.000000 6 C 4.616385 1.395650 2.427524 1.401914 1.510251 7 C 3.077533 2.423814 1.394379 2.419496 4.329807 8 C 2.372155 2.793703 2.419638 1.391112 3.821895 9 C 6.080316 3.604699 4.794306 3.183809 1.521237 10 O 3.030604 3.693670 2.427979 3.650497 5.696879 11 O 7.434424 4.608789 5.906515 4.488469 2.369638 12 O 5.436815 4.012208 4.965150 3.116199 2.447807 13 O 1.430236 4.165468 3.685714 2.381585 4.914635 14 H 1.092461 5.990211 5.373228 4.207442 6.683528 15 H 1.098030 4.984049 4.562068 3.343170 5.583412 16 H 1.094626 5.046260 4.163394 3.928045 6.333479 17 H 6.053094 1.087164 2.148088 3.393722 2.733281 18 H 5.124898 2.158295 1.089056 3.864981 4.682874 19 H 3.535759 3.396410 3.860729 1.085213 2.760433 20 H 6.169684 3.272958 4.466541 2.831443 1.100285 21 H 6.732392 2.626245 4.019115 3.438713 1.094931 22 H 3.944704 3.836889 2.449810 4.329993 6.102927 23 H 7.694352 5.339529 6.569491 5.024703 3.201116 6 7 8 9 10 6 C 0.000000 7 C 2.819654 0.000000 8 C 2.438115 1.410198 0.000000 9 C 2.553151 5.165134 4.485000 0.000000 10 O 4.186921 1.368206 2.378335 6.493088 0.000000 11 O 3.710836 6.427293 5.811836 1.359999 7.772650 12 O 2.933512 5.085775 4.269844 1.208932 6.315979 13 O 3.677320 2.428041 1.373137 5.404068 2.764277 14 H 5.521186 4.037861 3.261302 6.872639 3.841928 15 H 4.491641 3.467579 2.666870 5.550298 3.682137 16 H 4.970880 2.876816 2.702989 6.655270 2.419194 17 H 2.155824 3.401433 3.880794 3.813379 4.571599 18 H 3.411783 2.149905 3.406465 5.678146 2.682104 19 H 2.168923 3.389119 2.123297 3.078938 4.500074 20 H 2.164582 4.828811 4.153228 2.107481 6.162039 21 H 2.161633 4.832078 4.596674 2.130911 6.183780 22 H 4.612604 1.912618 3.184739 6.966504 0.969667 23 H 4.410297 7.000984 6.313432 1.877594 8.311482 11 12 13 14 15 11 O 0.000000 12 O 2.252265 0.000000 13 O 6.742114 4.998119 0.000000 14 H 8.207781 6.186487 2.024435 0.000000 15 H 6.877914 4.749733 2.089005 1.787125 0.000000 16 H 8.011538 6.064021 2.095968 1.786380 1.792195 17 H 4.550818 4.425394 5.252527 7.065161 5.996884 18 H 6.699483 5.894030 4.571894 6.122076 5.369070 19 H 4.340536 2.857851 2.570033 4.151161 3.374213 20 H 2.697517 3.011393 5.080155 6.879220 5.994817 21 H 2.469288 3.211550 5.798340 7.617668 6.485958 22 H 8.187779 6.873991 3.722796 4.757740 4.528219 23 H 0.975633 2.275292 7.142201 8.427401 7.023960 16 17 18 19 20 16 H 0.000000 17 H 6.058484 0.000000 18 H 4.723368 2.472002 0.000000 19 H 4.313685 4.307139 4.949756 0.000000 20 H 6.759219 3.532774 5.369040 2.781226 0.000000 21 H 7.102251 2.376496 4.695964 3.815538 1.747280 22 H 3.223034 4.542007 2.283441 5.268897 6.636658 23 H 8.309237 5.334553 7.376012 4.764101 3.530574 21 22 23 21 H 0.000000 22 H 6.439188 0.000000 23 H 3.400623 8.763117 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835512 -2.085071 -0.396547 2 6 0 -0.215214 1.857028 -0.117622 3 6 0 1.157104 1.946344 -0.360808 4 6 0 0.069867 -0.408851 0.627512 5 6 0 -2.257949 0.594378 0.664617 6 6 0 -0.776665 0.681651 0.383477 7 6 0 1.994449 0.860975 -0.105624 8 6 0 1.438642 -0.336571 0.389979 9 6 0 -3.008619 -0.420310 -0.184539 10 8 0 3.347576 0.900535 -0.304296 11 8 0 -4.347182 -0.184387 -0.137767 12 8 0 -2.535014 -1.343619 -0.804793 13 8 0 2.227384 -1.413938 0.710402 14 1 0 3.387125 -2.926735 0.028652 15 1 0 2.072095 -2.463263 -1.089249 16 1 0 3.527039 -1.428387 -0.933912 17 1 0 -0.847043 2.718348 -0.319722 18 1 0 1.583409 2.872360 -0.743956 19 1 0 -0.324611 -1.346031 1.006678 20 1 0 -2.445634 0.309521 1.710684 21 1 0 -2.742533 1.567665 0.535137 22 1 0 3.585809 1.780251 -0.635351 23 1 0 -4.760529 -0.889893 -0.669993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593982 0.4380991 0.3645717 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4279601684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861122133 A.U. after 11 cycles Convg = 0.8089D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000999581 RMS 0.000134878 Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.32D-01 DXMaxT set to 3.97D-01 Eigenvalues --- 0.00085 0.00162 0.00605 0.01582 0.01914 Eigenvalues --- 0.01958 0.01993 0.02006 0.02069 0.02127 Eigenvalues --- 0.02157 0.02397 0.02529 0.03564 0.03992 Eigenvalues --- 0.04462 0.05335 0.06716 0.10502 0.10603 Eigenvalues --- 0.11080 0.14047 0.15176 0.15977 0.16003 Eigenvalues --- 0.16014 0.16061 0.16229 0.16421 0.17584 Eigenvalues --- 0.20576 0.22938 0.23156 0.23614 0.24526 Eigenvalues --- 0.24996 0.25289 0.26288 0.26802 0.27578 Eigenvalues --- 0.33578 0.34342 0.34403 0.34475 0.34632 Eigenvalues --- 0.34929 0.37150 0.39699 0.40507 0.42736 Eigenvalues --- 0.43689 0.43748 0.44003 0.44295 0.44581 Eigenvalues --- 0.44777 0.48207 0.64392 0.70166 0.76932 Eigenvalues --- 0.79361 0.89189 0.984311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.76994 -2.72368 1.64599 1.46731 -1.16144 DIIS coeff's: 0.10021 -0.09833 Cosine: 0.984 > 0.500 Length: 1.410 GDIIS step was calculated using 7 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00940600 RMS(Int)= 0.00010779 Iteration 2 RMS(Cart)= 0.00012542 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70275 0.00011 -0.00019 -0.00001 -0.00020 2.70255 R2 2.06445 0.00002 -0.00003 0.00008 0.00005 2.06450 R3 2.07498 -0.00002 0.00011 -0.00007 0.00004 2.07501 R4 2.06854 -0.00002 0.00001 -0.00009 -0.00008 2.06846 R5 2.63911 0.00003 0.00004 0.00003 0.00007 2.63918 R6 2.63740 0.00007 0.00002 0.00012 0.00013 2.63753 R7 2.05444 -0.00001 0.00011 -0.00007 0.00003 2.05447 R8 2.63499 -0.00002 -0.00015 0.00002 -0.00013 2.63487 R9 2.05802 -0.00003 0.00015 -0.00012 0.00003 2.05805 R10 2.64923 -0.00007 0.00007 -0.00009 -0.00002 2.64922 R11 2.62882 0.00006 -0.00001 0.00017 0.00016 2.62898 R12 2.05075 -0.00003 0.00005 -0.00018 -0.00013 2.05063 R13 2.85396 -0.00003 -0.00024 0.00036 0.00012 2.85408 R14 2.87472 0.00017 0.00096 -0.00014 0.00082 2.87554 R15 2.07924 -0.00002 0.00013 0.00000 0.00013 2.07937 R16 2.06912 -0.00003 -0.00022 -0.00015 -0.00036 2.06876 R17 2.66489 -0.00010 0.00006 -0.00018 -0.00011 2.66478 R18 2.58554 0.00100 0.00086 0.00048 0.00134 2.58687 R19 2.59485 0.00029 0.00002 0.00006 0.00008 2.59493 R20 2.57002 -0.00070 -0.00037 -0.00079 -0.00116 2.56887 R21 2.28455 0.00013 0.00007 0.00015 0.00022 2.28477 R22 1.83240 0.00019 0.00056 -0.00014 0.00042 1.83283 R23 1.84368 0.00024 0.00083 -0.00023 0.00060 1.84428 A1 1.84936 0.00000 -0.00007 0.00020 0.00013 1.84949 A2 1.93292 0.00002 -0.00003 0.00005 0.00002 1.93294 A3 1.94664 0.00001 0.00029 0.00001 0.00030 1.94693 A4 1.90841 -0.00002 -0.00006 -0.00007 -0.00012 1.90829 A5 1.91163 -0.00002 -0.00030 -0.00006 -0.00036 1.91128 A6 1.91363 0.00000 0.00014 -0.00012 0.00002 1.91365 A7 2.10794 0.00003 -0.00006 0.00011 0.00004 2.10799 A8 2.08064 -0.00000 0.00004 -0.00000 0.00003 2.08068 A9 2.09459 -0.00003 0.00003 -0.00010 -0.00008 2.09451 A10 2.10417 -0.00007 -0.00003 -0.00014 -0.00017 2.10400 A11 2.09473 0.00001 0.00006 -0.00004 0.00002 2.09476 A12 2.08424 0.00006 -0.00003 0.00017 0.00014 2.08438 A13 2.12234 -0.00003 0.00000 -0.00007 -0.00006 2.12228 A14 2.10957 0.00001 -0.00006 -0.00000 -0.00007 2.10950 A15 2.05127 0.00002 0.00007 0.00007 0.00013 2.05140 A16 2.00273 -0.00010 -0.00036 -0.00009 -0.00046 2.00227 A17 1.93826 0.00002 -0.00051 -0.00017 -0.00069 1.93757 A18 1.93982 0.00000 0.00027 -0.00006 0.00021 1.94002 A19 1.84818 0.00000 -0.00081 -0.00041 -0.00122 1.84696 A20 1.88442 0.00005 0.00059 0.00053 0.00112 1.88554 A21 1.84114 0.00003 0.00091 0.00024 0.00115 1.84229 A22 2.06540 -0.00001 0.00006 -0.00004 0.00001 2.06541 A23 2.10607 -0.00005 -0.00006 -0.00039 -0.00045 2.10562 A24 2.11169 0.00006 0.00002 0.00042 0.00043 2.11213 A25 2.08133 0.00006 0.00016 0.00008 0.00024 2.08157 A26 2.14697 -0.00002 -0.00004 -0.00015 -0.00018 2.14678 A27 2.05485 -0.00004 -0.00013 0.00007 -0.00005 2.05480 A28 2.08511 0.00002 -0.00013 0.00006 -0.00007 2.08504 A29 2.07667 -0.00007 -0.00029 -0.00004 -0.00034 2.07633 A30 2.11988 0.00005 0.00038 0.00002 0.00040 2.12027 A31 1.92920 0.00005 0.00033 0.00007 0.00040 1.92960 A32 2.21743 -0.00015 -0.00072 -0.00033 -0.00105 2.21638 A33 2.13615 0.00010 0.00034 0.00025 0.00059 2.13674 A34 1.89524 -0.00003 -0.00045 0.00012 -0.00033 1.89491 A35 1.84709 0.00014 0.00086 -0.00040 0.00046 1.84755 A36 2.01729 0.00010 0.00039 0.00042 0.00081 2.01809 D1 -3.10456 0.00003 -0.00856 -0.00040 -0.00896 -3.11352 D2 -1.03680 0.00002 -0.00868 -0.00034 -0.00902 -1.04582 D3 1.09961 0.00005 -0.00832 -0.00045 -0.00877 1.09084 D4 -0.00124 0.00000 0.00012 -0.00001 0.00012 -0.00112 D5 -3.13252 0.00001 0.00039 -0.00000 0.00039 -3.13213 D6 3.13624 -0.00001 -0.00008 -0.00033 -0.00041 3.13583 D7 0.00496 -0.00000 0.00019 -0.00033 -0.00014 0.00483 D8 -0.00752 -0.00001 -0.00065 0.00027 -0.00039 -0.00791 D9 3.12588 -0.00001 0.00023 -0.00080 -0.00057 3.12531 D10 3.13821 -0.00000 -0.00045 0.00060 0.00015 3.13836 D11 -0.01157 0.00000 0.00043 -0.00047 -0.00004 -0.01161 D12 0.01067 0.00001 0.00039 -0.00009 0.00030 0.01097 D13 -3.12213 0.00000 0.00068 -0.00045 0.00023 -3.12190 D14 -3.14118 0.00000 0.00013 -0.00010 0.00003 -3.14115 D15 0.00921 -0.00000 0.00041 -0.00046 -0.00005 0.00916 D16 0.00693 0.00001 0.00068 -0.00044 0.00024 0.00717 D17 -3.12644 0.00001 -0.00021 0.00064 0.00043 -3.12601 D18 -3.12978 -0.00000 0.00017 -0.00010 0.00007 -3.12971 D19 0.02003 -0.00001 -0.00072 0.00098 0.00026 0.02029 D20 0.00240 0.00000 -0.00018 0.00035 0.00017 0.00257 D21 3.08554 0.00000 -0.00116 0.00117 0.00001 3.08556 D22 3.13927 0.00001 0.00032 0.00001 0.00034 3.13960 D23 -0.06078 0.00002 -0.00066 0.00084 0.00018 -0.06060 D24 2.03011 -0.00000 0.00429 -0.00050 0.00379 2.03390 D25 -1.11989 0.00000 0.00520 -0.00160 0.00360 -1.11629 D26 -2.15805 -0.00005 0.00259 -0.00123 0.00136 -2.15669 D27 0.97514 -0.00005 0.00350 -0.00233 0.00117 0.97630 D28 -0.11410 0.00000 0.00357 -0.00109 0.00248 -0.11162 D29 3.01909 0.00001 0.00447 -0.00219 0.00229 3.02137 D30 -2.85139 0.00003 0.01753 0.00766 0.02519 -2.82620 D31 0.32080 0.00004 0.01934 0.00781 0.02714 0.34795 D32 1.28753 0.00006 0.01900 0.00824 0.02724 1.31477 D33 -1.82346 0.00007 0.02081 0.00838 0.02919 -1.79426 D34 -0.67768 0.00000 0.01808 0.00793 0.02601 -0.65166 D35 2.49452 0.00001 0.01989 0.00807 0.02796 2.52249 D36 -0.01119 -0.00001 -0.00037 -0.00008 -0.00044 -0.01163 D37 -3.09284 -0.00001 0.00066 -0.00092 -0.00026 -3.09309 D38 3.12207 -0.00001 -0.00063 0.00026 -0.00037 3.12170 D39 0.04042 -0.00001 0.00040 -0.00058 -0.00019 0.04024 D40 0.00130 0.00000 0.00014 0.00028 0.00042 0.00171 D41 -3.13162 -0.00000 0.00042 -0.00008 0.00034 -3.13128 D42 1.98411 0.00003 0.00298 -0.00024 0.00274 1.98686 D43 -1.21714 0.00003 0.00196 0.00061 0.00257 -1.21457 D44 -3.10159 0.00002 0.00213 0.00078 0.00291 -3.09868 D45 0.01108 0.00001 0.00040 0.00063 0.00103 0.01211 Item Value Threshold Converged? Maximum Force 0.001000 0.002500 YES RMS Force 0.000135 0.001667 YES Maximum Displacement 0.055168 0.010000 NO RMS Displacement 0.009405 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.993338 0.000000 3 C 4.367190 1.396596 0.000000 4 C 3.393756 2.402290 2.776089 0.000000 5 C 5.854593 2.525450 3.813333 2.535426 0.000000 6 C 4.617851 1.395720 2.427648 1.401905 1.510313 7 C 3.077384 2.423672 1.394311 2.419469 4.329753 8 C 2.372705 2.793711 2.419695 1.391196 3.822205 9 C 6.081620 3.606108 4.795570 3.182358 1.521669 10 O 3.029521 3.694172 2.428419 3.651135 5.697532 11 O 7.436391 4.598870 5.896793 4.489587 2.369844 12 O 5.435559 4.023804 4.976619 3.109764 2.447674 13 O 1.430130 4.165517 3.685936 2.381458 4.914862 14 H 1.092487 5.991107 5.371848 4.210985 6.688679 15 H 1.098050 4.991128 4.568827 3.348261 5.590165 16 H 1.094582 5.041981 4.158904 3.925563 6.330782 17 H 6.054052 1.087181 2.148156 3.393761 2.732783 18 H 5.124801 2.158357 1.089071 3.865152 4.682733 19 H 3.537822 3.396387 3.860820 1.085144 2.760885 20 H 6.172000 3.272013 4.465665 2.831741 1.100354 21 H 6.734035 2.625861 4.018816 3.438989 1.094741 22 H 3.944008 3.837136 2.450010 4.330530 6.103261 23 H 7.696557 5.333509 6.563335 5.025399 3.201768 6 7 8 9 10 6 C 0.000000 7 C 2.819544 0.000000 8 C 2.438136 1.410138 0.000000 9 C 2.553193 5.165280 4.484118 0.000000 10 O 4.187516 1.368914 2.378847 6.493981 0.000000 11 O 3.707099 6.421222 5.810719 1.359387 7.767042 12 O 2.936395 5.091290 4.267379 1.209046 6.322378 13 O 3.677226 2.428297 1.373180 5.402202 2.764979 14 H 5.524246 4.035597 3.261854 6.877776 3.836369 15 H 4.498085 3.473171 2.671315 5.555467 3.686426 16 H 4.967491 2.872939 2.700274 6.651916 2.415908 17 H 2.155853 3.401346 3.880820 3.815662 4.572109 18 H 3.411922 2.149944 3.406545 5.679975 2.682413 19 H 2.168818 3.389085 2.123398 3.076107 4.500687 20 H 2.164198 4.828094 4.153267 2.106975 6.161943 21 H 2.161692 4.831813 4.596836 2.131977 6.184178 22 H 4.613006 1.913185 3.185218 6.967799 0.969891 23 H 4.408160 6.997001 6.312667 1.877605 8.307978 11 12 13 14 15 11 O 0.000000 12 O 2.252181 0.000000 13 O 6.743999 4.989670 0.000000 14 H 8.216880 6.186285 2.024460 0.000000 15 H 6.882289 4.753367 2.088943 1.787084 0.000000 16 H 8.005006 6.062726 2.096048 1.786141 1.792187 17 H 4.537359 4.441050 5.252591 7.066147 6.004385 18 H 6.687282 5.908847 4.572195 6.119483 5.375913 19 H 4.347310 2.840326 2.569857 4.156956 3.377761 20 H 2.709982 3.000770 5.080291 6.884565 6.000783 21 H 2.462252 3.217362 5.798509 7.621709 6.492386 22 H 8.179648 6.883882 3.723641 4.752248 4.533414 23 H 0.975950 2.275850 7.143281 8.436669 7.028360 16 17 18 19 20 16 H 0.000000 17 H 6.054090 0.000000 18 H 4.718763 2.472108 0.000000 19 H 4.312358 4.307074 4.949861 0.000000 20 H 6.757043 3.531415 5.367920 2.782164 0.000000 21 H 7.098503 2.375697 4.695520 3.815933 1.747944 22 H 3.219999 4.542227 2.283466 5.269441 6.636075 23 H 8.303895 5.326530 7.368231 4.768472 3.538722 21 22 23 21 H 0.000000 22 H 6.439187 0.000000 23 H 3.396959 8.757957 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838274 -2.082228 -0.400406 2 6 0 -0.216560 1.857365 -0.115770 3 6 0 1.155661 1.947595 -0.359384 4 6 0 0.069621 -0.409465 0.626240 5 6 0 -2.258528 0.593782 0.666292 6 6 0 -0.777363 0.681120 0.384210 7 6 0 1.993356 0.862197 -0.105845 8 6 0 1.438328 -0.336330 0.388085 9 6 0 -3.008721 -0.423785 -0.180609 10 8 0 3.347120 0.902725 -0.304858 11 8 0 -4.344092 -0.170222 -0.160071 12 8 0 -2.536313 -1.363197 -0.777375 13 8 0 2.227280 -1.414143 0.706672 14 1 0 3.397126 -2.919126 0.024817 15 1 0 2.076399 -2.467274 -1.091058 16 1 0 3.523948 -1.421442 -0.940148 17 1 0 -0.848826 2.718787 -0.316156 18 1 0 1.581479 2.874369 -0.741283 19 1 0 -0.324397 -1.347177 1.004372 20 1 0 -2.444812 0.308898 1.712675 21 1 0 -2.743549 1.566538 0.536067 22 1 0 3.584643 1.783437 -0.634432 23 1 0 -4.758387 -0.879821 -0.686673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586936 0.4384168 0.3644202 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4168149987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861128356 A.U. after 10 cycles Convg = 0.9134D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000519410 RMS 0.000075528 Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 6.89D-02 DXMaxT set to 3.97D-01 Eigenvalues --- 0.00067 0.00159 0.00579 0.01588 0.01928 Eigenvalues --- 0.01960 0.01988 0.02006 0.02056 0.02138 Eigenvalues --- 0.02213 0.02407 0.02533 0.03564 0.03992 Eigenvalues --- 0.04495 0.05335 0.06617 0.10539 0.10617 Eigenvalues --- 0.11083 0.14040 0.15193 0.15871 0.15990 Eigenvalues --- 0.16006 0.16024 0.16077 0.16298 0.17490 Eigenvalues --- 0.20643 0.22506 0.23118 0.23623 0.24344 Eigenvalues --- 0.24877 0.25144 0.26488 0.27305 0.27722 Eigenvalues --- 0.33051 0.34345 0.34411 0.34465 0.34569 Eigenvalues --- 0.34930 0.36297 0.39707 0.40555 0.42717 Eigenvalues --- 0.43699 0.43769 0.44052 0.44394 0.44576 Eigenvalues --- 0.44779 0.48162 0.56698 0.64699 0.76844 Eigenvalues --- 0.78985 0.79559 0.986311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74811 -0.63317 -1.13349 0.77512 0.93531 DIIS coeff's: -0.59432 -0.01839 -0.33474 0.25557 Cosine: 0.758 > 0.500 Length: 1.694 GDIIS step was calculated using 9 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01410731 RMS(Int)= 0.00007521 Iteration 2 RMS(Cart)= 0.00012868 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70255 0.00011 -0.00001 0.00009 0.00007 2.70263 R2 2.06450 -0.00000 0.00003 -0.00002 0.00001 2.06451 R3 2.07501 -0.00001 0.00002 -0.00000 0.00002 2.07503 R4 2.06846 -0.00001 -0.00014 0.00001 -0.00013 2.06833 R5 2.63918 -0.00001 -0.00007 -0.00006 -0.00013 2.63905 R6 2.63753 0.00005 0.00021 0.00002 0.00023 2.63776 R7 2.05447 -0.00002 -0.00007 0.00002 -0.00005 2.05442 R8 2.63487 -0.00000 -0.00004 0.00006 0.00002 2.63489 R9 2.05805 -0.00004 -0.00010 -0.00001 -0.00011 2.05793 R10 2.64922 -0.00004 -0.00016 -0.00013 -0.00029 2.64892 R11 2.62898 0.00004 0.00033 -0.00002 0.00031 2.62929 R12 2.05063 -0.00004 -0.00015 0.00012 -0.00003 2.05060 R13 2.85408 0.00003 -0.00003 0.00015 0.00013 2.85420 R14 2.87554 0.00003 0.00065 -0.00014 0.00052 2.87605 R15 2.07937 -0.00002 -0.00025 -0.00002 -0.00027 2.07910 R16 2.06876 -0.00002 -0.00001 -0.00011 -0.00011 2.06865 R17 2.66478 -0.00009 -0.00026 -0.00014 -0.00040 2.66438 R18 2.58687 0.00052 0.00132 0.00019 0.00150 2.58838 R19 2.59493 0.00021 0.00008 0.00020 0.00028 2.59521 R20 2.56887 -0.00040 -0.00091 -0.00027 -0.00118 2.56769 R21 2.28477 0.00004 0.00013 0.00001 0.00014 2.28491 R22 1.83283 -0.00002 0.00023 -0.00011 0.00013 1.83295 R23 1.84428 -0.00001 0.00034 -0.00014 0.00020 1.84448 A1 1.84949 -0.00003 -0.00005 -0.00019 -0.00024 1.84925 A2 1.93294 0.00001 -0.00001 -0.00002 -0.00003 1.93291 A3 1.94693 -0.00001 0.00027 -0.00007 0.00019 1.94713 A4 1.90829 -0.00000 -0.00016 0.00009 -0.00007 1.90822 A5 1.91128 0.00001 -0.00028 0.00020 -0.00007 1.91120 A6 1.91365 0.00002 0.00021 -0.00001 0.00020 1.91385 A7 2.10799 0.00002 0.00006 -0.00006 0.00000 2.10799 A8 2.08068 -0.00000 -0.00001 0.00007 0.00006 2.08074 A9 2.09451 -0.00001 -0.00005 -0.00001 -0.00006 2.09445 A10 2.10400 -0.00005 -0.00015 -0.00007 -0.00022 2.10378 A11 2.09476 0.00001 0.00000 -0.00002 -0.00002 2.09474 A12 2.08438 0.00004 0.00014 0.00009 0.00024 2.08461 A13 2.12228 -0.00004 -0.00001 -0.00008 -0.00009 2.12219 A14 2.10950 0.00002 0.00001 0.00006 0.00006 2.10956 A15 2.05140 0.00002 0.00000 0.00002 0.00002 2.05142 A16 2.00227 -0.00001 -0.00052 -0.00067 -0.00118 2.00109 A17 1.93757 -0.00002 -0.00049 -0.00007 -0.00057 1.93701 A18 1.94002 -0.00003 0.00004 -0.00005 0.00000 1.94003 A19 1.84696 0.00001 0.00034 0.00006 0.00040 1.84736 A20 1.88554 0.00002 -0.00039 0.00066 0.00027 1.88581 A21 1.84229 0.00003 0.00115 0.00016 0.00131 1.84360 A22 2.06541 0.00001 -0.00003 0.00012 0.00009 2.06551 A23 2.10562 -0.00008 -0.00035 0.00008 -0.00026 2.10535 A24 2.11213 0.00007 0.00038 -0.00020 0.00018 2.11230 A25 2.08157 0.00004 0.00025 0.00008 0.00033 2.08190 A26 2.14678 -0.00003 -0.00025 -0.00008 -0.00034 2.14645 A27 2.05480 -0.00001 0.00000 0.00000 0.00001 2.05481 A28 2.08504 0.00002 -0.00013 0.00001 -0.00012 2.08492 A29 2.07633 -0.00005 -0.00072 0.00013 -0.00059 2.07575 A30 2.12027 0.00003 0.00081 -0.00015 0.00066 2.12094 A31 1.92960 0.00012 0.00020 0.00063 0.00084 1.93044 A32 2.21638 -0.00007 -0.00061 -0.00052 -0.00112 2.21525 A33 2.13674 -0.00005 0.00041 -0.00012 0.00030 2.13704 A34 1.89491 -0.00004 -0.00042 -0.00018 -0.00060 1.89431 A35 1.84755 0.00012 0.00068 0.00017 0.00085 1.84840 A36 2.01809 -0.00001 0.00097 -0.00042 0.00056 2.01865 D1 -3.11352 0.00007 -0.00610 0.00136 -0.00474 -3.11826 D2 -1.04582 0.00005 -0.00633 0.00135 -0.00498 -1.05080 D3 1.09084 0.00007 -0.00588 0.00127 -0.00461 1.08623 D4 -0.00112 -0.00000 0.00004 -0.00030 -0.00027 -0.00139 D5 -3.13213 0.00000 0.00051 -0.00019 0.00031 -3.13181 D6 3.13583 -0.00000 -0.00014 0.00005 -0.00009 3.13574 D7 0.00483 0.00000 0.00033 0.00016 0.00049 0.00532 D8 -0.00791 -0.00000 -0.00043 0.00033 -0.00010 -0.00801 D9 3.12531 0.00000 0.00042 0.00106 0.00147 3.12678 D10 3.13836 -0.00000 -0.00025 -0.00003 -0.00028 3.13808 D11 -0.01161 -0.00000 0.00059 0.00070 0.00129 -0.01032 D12 0.01097 0.00001 0.00062 -0.00006 0.00056 0.01153 D13 -3.12190 0.00001 0.00075 0.00030 0.00105 -3.12086 D14 -3.14115 0.00000 0.00015 -0.00017 -0.00002 -3.14117 D15 0.00916 0.00000 0.00028 0.00019 0.00047 0.00963 D16 0.00717 0.00000 0.00017 0.00001 0.00017 0.00735 D17 -3.12601 0.00000 -0.00067 -0.00073 -0.00140 -3.12741 D18 -3.12971 -0.00000 -0.00077 0.00038 -0.00039 -3.13010 D19 0.02029 -0.00000 -0.00161 -0.00036 -0.00197 0.01832 D20 0.00257 -0.00000 0.00048 -0.00036 0.00012 0.00269 D21 3.08556 -0.00001 -0.00011 -0.00054 -0.00066 3.08490 D22 3.13960 0.00000 0.00139 -0.00072 0.00067 3.14027 D23 -0.06060 -0.00000 0.00080 -0.00090 -0.00011 -0.06071 D24 2.03390 -0.00003 -0.02025 -0.00372 -0.02398 2.00993 D25 -1.11629 -0.00003 -0.01939 -0.00297 -0.02236 -1.13865 D26 -2.15669 -0.00003 -0.02054 -0.00418 -0.02472 -2.18141 D27 0.97630 -0.00003 -0.01968 -0.00343 -0.02311 0.95319 D28 -0.11162 -0.00003 -0.01939 -0.00406 -0.02345 -0.13506 D29 3.02137 -0.00002 -0.01853 -0.00330 -0.02183 2.99954 D30 -2.82620 0.00003 0.00101 0.00514 0.00615 -2.82005 D31 0.34795 0.00002 0.00025 0.00546 0.00571 0.35366 D32 1.31477 0.00005 0.00171 0.00562 0.00733 1.32210 D33 -1.79426 0.00004 0.00095 0.00594 0.00689 -1.78737 D34 -0.65166 0.00001 0.00042 0.00511 0.00553 -0.64614 D35 2.52249 -0.00000 -0.00034 0.00543 0.00508 2.52757 D36 -0.01163 -0.00000 -0.00087 0.00039 -0.00048 -0.01211 D37 -3.09309 0.00001 -0.00020 0.00056 0.00036 -3.09273 D38 3.12170 -0.00001 -0.00099 0.00005 -0.00095 3.12076 D39 0.04024 0.00000 -0.00033 0.00022 -0.00011 0.04013 D40 0.00171 -0.00000 -0.00042 -0.00010 -0.00052 0.00120 D41 -3.13128 0.00000 -0.00029 0.00025 -0.00004 -3.13132 D42 1.98686 0.00002 0.00565 -0.00143 0.00422 1.99108 D43 -1.21457 0.00001 0.00501 -0.00161 0.00340 -1.21117 D44 -3.09868 0.00000 -0.00028 0.00033 0.00005 -3.09863 D45 0.01211 0.00001 0.00042 0.00001 0.00043 0.01254 Item Value Threshold Converged? Maximum Force 0.000519 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.057583 0.010000 NO RMS Displacement 0.014127 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994571 0.000000 3 C 4.367422 1.396526 0.000000 4 C 3.395845 2.402331 2.776220 0.000000 5 C 5.857001 2.525425 3.813307 2.535479 0.000000 6 C 4.619792 1.395844 2.427695 1.401749 1.510380 7 C 3.076921 2.423466 1.394322 2.419343 4.329565 8 C 2.373277 2.793713 2.419753 1.391359 3.822362 9 C 6.093427 3.595479 4.786747 3.191920 1.521942 10 O 3.027931 3.694620 2.428903 3.651817 5.698139 11 O 7.447933 4.587361 5.886437 4.497153 2.370258 12 O 5.452348 4.009196 4.963636 3.123953 2.447314 13 O 1.430170 4.165629 3.686360 2.381313 4.914778 14 H 1.092494 5.992005 5.371253 4.213454 6.691896 15 H 1.098059 4.996051 4.572261 3.353186 5.595950 16 H 1.094513 5.040837 4.156853 3.925680 6.330862 17 H 6.055319 1.087154 2.148110 3.393713 2.732556 18 H 5.124586 2.158233 1.089011 3.865221 4.682601 19 H 3.540615 3.396441 3.860936 1.085128 2.761024 20 H 6.162675 3.279258 4.471223 2.823004 1.100211 21 H 6.738500 2.627027 4.019415 3.437903 1.094680 22 H 3.942582 3.836947 2.449887 4.330758 6.103238 23 H 7.712566 5.319443 6.550354 5.036311 3.202538 6 7 8 9 10 6 C 0.000000 7 C 2.819274 0.000000 8 C 2.438084 1.409927 0.000000 9 C 2.552511 5.163286 4.490298 0.000000 10 O 4.188034 1.369709 2.379347 6.493103 0.000000 11 O 3.705729 6.417773 5.815460 1.358761 7.764463 12 O 2.934995 5.088126 4.276696 1.209120 6.320551 13 O 3.677007 2.428690 1.373327 5.413423 2.766012 14 H 5.526393 4.034226 3.262203 6.894599 3.833043 15 H 4.503614 3.475223 2.674007 5.569385 3.686845 16 H 4.967188 2.870548 2.699156 6.657065 2.412445 17 H 2.155906 3.401194 3.880797 3.798632 4.572546 18 H 3.411920 2.150050 3.406556 5.667464 2.682747 19 H 2.168702 3.388949 2.123546 3.095525 4.501327 20 H 2.163742 4.828100 4.147615 2.107411 6.162580 21 H 2.161706 4.831358 4.596006 2.132374 6.184310 22 H 4.612970 1.913536 3.185384 6.962601 0.969958 23 H 4.407123 6.993352 6.320088 1.877716 8.305237 11 12 13 14 15 11 O 0.000000 12 O 2.251869 0.000000 13 O 6.753962 5.007746 0.000000 14 H 8.233759 6.211086 2.024319 0.000000 15 H 6.896709 4.770626 2.088963 1.787051 0.000000 16 H 8.009720 6.069907 2.096164 1.786044 1.792265 17 H 4.518539 4.418894 5.252678 7.067084 6.009508 18 H 6.672525 5.890696 4.572682 6.118120 5.378851 19 H 4.363905 2.871206 2.569458 4.160813 3.382930 20 H 2.714342 2.998389 5.070716 6.874791 5.991884 21 H 2.461591 3.218286 5.796808 7.625470 6.503650 22 H 8.172377 6.875939 3.724617 4.749005 4.534031 23 H 0.976056 2.276395 7.158399 8.460296 7.046420 16 17 18 19 20 16 H 0.000000 17 H 6.052917 0.000000 18 H 4.716303 2.472038 0.000000 19 H 4.313399 4.307029 4.949916 0.000000 20 H 6.748276 3.543296 5.376041 2.766075 0.000000 21 H 7.101254 2.378020 4.696425 3.814373 1.748652 22 H 3.216826 4.542019 2.283257 5.269695 6.638935 23 H 8.311168 5.303250 7.349184 4.791757 3.542393 21 22 23 21 H 0.000000 22 H 6.439008 0.000000 23 H 3.397034 8.748947 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851302 -2.074170 -0.400070 2 6 0 -0.225810 1.849269 -0.110674 3 6 0 1.144730 1.945836 -0.360831 4 6 0 0.074784 -0.414852 0.634037 5 6 0 -2.258300 0.576679 0.681333 6 6 0 -0.778495 0.671075 0.394084 7 6 0 1.988773 0.864992 -0.108840 8 6 0 1.442164 -0.335358 0.389428 9 6 0 -3.010458 -0.424010 -0.184224 10 8 0 3.342312 0.912424 -0.313258 11 8 0 -4.344906 -0.169273 -0.159951 12 8 0 -2.538451 -1.352777 -0.797878 13 8 0 2.237440 -1.408945 0.707194 14 1 0 3.418923 -2.904826 0.025794 15 1 0 2.090936 -2.468045 -1.087412 16 1 0 3.529452 -1.408726 -0.943444 17 1 0 -0.863328 2.707071 -0.309800 18 1 0 1.564170 2.874057 -0.746087 19 1 0 -0.312791 -1.353665 1.016030 20 1 0 -2.438746 0.268968 1.722110 21 1 0 -2.744656 1.551428 0.573414 22 1 0 3.573284 1.793968 -0.645449 23 1 0 -4.760547 -0.868442 -0.699478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5613115 0.4374506 0.3645385 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3170068849 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861130254 A.U. after 11 cycles Convg = 0.7887D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000178811 RMS 0.000040368 Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.44D+00 RLast= 6.00D-02 DXMaxT set to 3.97D-01 Eigenvalues --- 0.00055 0.00159 0.00578 0.01496 0.01663 Eigenvalues --- 0.01936 0.01966 0.01997 0.02007 0.02078 Eigenvalues --- 0.02149 0.02404 0.02529 0.03564 0.03990 Eigenvalues --- 0.04521 0.05359 0.06646 0.10498 0.10623 Eigenvalues --- 0.11083 0.14034 0.15277 0.15877 0.15989 Eigenvalues --- 0.16005 0.16032 0.16073 0.16287 0.17479 Eigenvalues --- 0.20760 0.22567 0.23150 0.23580 0.24346 Eigenvalues --- 0.24749 0.25042 0.26545 0.27197 0.28436 Eigenvalues --- 0.33426 0.34348 0.34385 0.34466 0.34579 Eigenvalues --- 0.34928 0.36656 0.39546 0.40509 0.42764 Eigenvalues --- 0.43549 0.43769 0.43790 0.44270 0.44593 Eigenvalues --- 0.44957 0.48242 0.56995 0.64539 0.76079 Eigenvalues --- 0.77134 0.79469 0.987231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83164 1.05806 -1.08856 0.31280 -0.04573 DIIS coeff's: -0.06821 Cosine: 0.985 > 0.500 Length: 1.161 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00990548 RMS(Int)= 0.00012524 Iteration 2 RMS(Cart)= 0.00014386 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70263 0.00009 -0.00004 0.00020 0.00016 2.70279 R2 2.06451 -0.00001 0.00005 -0.00005 0.00000 2.06452 R3 2.07503 -0.00001 -0.00004 0.00001 -0.00003 2.07500 R4 2.06833 -0.00000 -0.00008 0.00006 -0.00002 2.06831 R5 2.63905 0.00002 0.00012 -0.00005 0.00007 2.63912 R6 2.63776 -0.00002 0.00011 -0.00002 0.00009 2.63785 R7 2.05442 -0.00001 -0.00008 0.00005 -0.00003 2.05439 R8 2.63489 0.00000 -0.00010 0.00003 -0.00007 2.63482 R9 2.05793 -0.00001 -0.00014 0.00003 -0.00011 2.05783 R10 2.64892 -0.00005 0.00002 0.00001 0.00002 2.64895 R11 2.62929 -0.00004 0.00010 -0.00008 0.00001 2.62930 R12 2.05060 0.00004 -0.00032 0.00011 -0.00022 2.05038 R13 2.85420 -0.00005 0.00018 0.00012 0.00029 2.85450 R14 2.87605 -0.00005 0.00004 0.00006 0.00009 2.87615 R15 2.07910 0.00001 0.00017 0.00003 0.00020 2.07930 R16 2.06865 -0.00000 -0.00025 -0.00007 -0.00032 2.06832 R17 2.66438 -0.00001 -0.00007 -0.00010 -0.00017 2.66421 R18 2.58838 -0.00001 0.00064 0.00012 0.00076 2.58914 R19 2.59521 0.00006 -0.00001 0.00031 0.00030 2.59551 R20 2.56769 -0.00003 -0.00075 0.00003 -0.00073 2.56696 R21 2.28491 -0.00001 0.00017 0.00000 0.00017 2.28508 R22 1.83295 -0.00008 -0.00002 -0.00002 -0.00004 1.83292 R23 1.84448 -0.00011 -0.00000 0.00000 -0.00000 1.84447 A1 1.84925 -0.00001 0.00010 -0.00018 -0.00007 1.84918 A2 1.93291 -0.00000 0.00000 -0.00003 -0.00003 1.93288 A3 1.94713 -0.00002 0.00010 -0.00016 -0.00006 1.94707 A4 1.90822 0.00001 -0.00013 0.00011 -0.00002 1.90819 A5 1.91120 0.00002 -0.00019 0.00020 0.00001 1.91121 A6 1.91385 0.00001 0.00012 0.00005 0.00017 1.91402 A7 2.10799 -0.00002 0.00013 -0.00005 0.00008 2.10807 A8 2.08074 0.00002 -0.00005 0.00004 -0.00000 2.08074 A9 2.09445 0.00001 -0.00009 0.00001 -0.00008 2.09437 A10 2.10378 -0.00001 -0.00022 -0.00004 -0.00027 2.10351 A11 2.09474 0.00001 0.00001 -0.00002 -0.00000 2.09474 A12 2.08461 0.00000 0.00021 0.00006 0.00027 2.08488 A13 2.12219 0.00001 -0.00019 -0.00009 -0.00029 2.12191 A14 2.10956 -0.00001 0.00000 0.00003 0.00004 2.10960 A15 2.05142 -0.00001 0.00019 0.00006 0.00025 2.05167 A16 2.00109 -0.00018 0.00013 -0.00017 -0.00004 2.00105 A17 1.93701 0.00006 -0.00050 -0.00024 -0.00075 1.93626 A18 1.94003 0.00004 -0.00007 0.00004 -0.00003 1.94000 A19 1.84736 0.00002 -0.00099 -0.00011 -0.00111 1.84625 A20 1.88581 0.00011 0.00086 0.00048 0.00134 1.88716 A21 1.84360 -0.00003 0.00060 0.00002 0.00063 1.84422 A22 2.06551 0.00002 0.00002 0.00010 0.00012 2.06563 A23 2.10535 0.00011 -0.00064 0.00001 -0.00063 2.10472 A24 2.11230 -0.00013 0.00062 -0.00011 0.00051 2.11281 A25 2.08190 0.00001 0.00013 0.00005 0.00018 2.08208 A26 2.14645 -0.00001 -0.00009 0.00000 -0.00009 2.14636 A27 2.05481 -0.00000 -0.00004 -0.00006 -0.00010 2.05471 A28 2.08492 -0.00001 0.00013 0.00004 0.00016 2.08509 A29 2.07575 -0.00000 -0.00034 0.00024 -0.00010 2.07564 A30 2.12094 0.00001 0.00023 -0.00029 -0.00006 2.12087 A31 1.93044 0.00005 0.00024 0.00042 0.00066 1.93110 A32 2.21525 -0.00006 -0.00041 -0.00026 -0.00067 2.21458 A33 2.13704 0.00001 0.00014 -0.00018 -0.00004 2.13700 A34 1.89431 -0.00001 -0.00008 -0.00022 -0.00030 1.89401 A35 1.84840 -0.00001 0.00012 0.00026 0.00038 1.84877 A36 2.01865 -0.00006 0.00056 -0.00074 -0.00018 2.01847 D1 -3.11826 0.00009 -0.00200 0.00233 0.00033 -3.11793 D2 -1.05080 0.00009 -0.00210 0.00234 0.00025 -1.05056 D3 1.08623 0.00008 -0.00188 0.00227 0.00040 1.08662 D4 -0.00139 0.00000 0.00018 -0.00017 0.00001 -0.00138 D5 -3.13181 0.00000 0.00026 -0.00021 0.00005 -3.13176 D6 3.13574 -0.00000 -0.00025 0.00015 -0.00011 3.13564 D7 0.00532 -0.00000 -0.00017 0.00010 -0.00007 0.00525 D8 -0.00801 -0.00001 -0.00043 0.00025 -0.00018 -0.00819 D9 3.12678 0.00001 -0.00132 0.00090 -0.00042 3.12636 D10 3.13808 -0.00000 -0.00000 -0.00006 -0.00006 3.13802 D11 -0.01032 0.00002 -0.00089 0.00059 -0.00030 -0.01062 D12 0.01153 -0.00000 0.00031 -0.00017 0.00014 0.01167 D13 -3.12086 -0.00000 -0.00002 0.00008 0.00006 -3.12079 D14 -3.14117 -0.00000 0.00022 -0.00012 0.00010 -3.14107 D15 0.00963 -0.00000 -0.00010 0.00013 0.00002 0.00965 D16 0.00735 0.00000 0.00021 -0.00001 0.00020 0.00755 D17 -3.12741 -0.00002 0.00111 -0.00066 0.00044 -3.12697 D18 -3.13010 0.00001 0.00043 0.00018 0.00061 -3.12949 D19 0.01832 -0.00001 0.00133 -0.00047 0.00085 0.01918 D20 0.00269 -0.00000 0.00027 -0.00032 -0.00005 0.00264 D21 3.08490 0.00000 0.00046 -0.00057 -0.00010 3.08480 D22 3.14027 -0.00001 0.00006 -0.00051 -0.00045 3.13982 D23 -0.06071 0.00000 0.00025 -0.00075 -0.00050 -0.06121 D24 2.00993 0.00003 0.01162 -0.00165 0.00997 2.01990 D25 -1.13865 0.00006 0.01070 -0.00098 0.00972 -1.12893 D26 -2.18141 -0.00002 0.01004 -0.00210 0.00794 -2.17347 D27 0.95319 -0.00000 0.00912 -0.00143 0.00769 0.96089 D28 -0.13506 -0.00000 0.01042 -0.00220 0.00823 -0.12684 D29 2.99954 0.00002 0.00951 -0.00153 0.00798 3.00752 D30 -2.82005 0.00001 0.01692 0.00637 0.02329 -2.79676 D31 0.35366 0.00003 0.01809 0.00705 0.02514 0.37880 D32 1.32210 0.00003 0.01819 0.00687 0.02506 1.34717 D33 -1.78737 0.00005 0.01937 0.00755 0.02691 -1.76046 D34 -0.64614 0.00002 0.01759 0.00668 0.02428 -0.62186 D35 2.52757 0.00004 0.01877 0.00736 0.02612 2.55370 D36 -0.01211 -0.00000 -0.00053 0.00041 -0.00012 -0.01223 D37 -3.09273 -0.00001 -0.00071 0.00064 -0.00007 -3.09280 D38 3.12076 0.00000 -0.00022 0.00017 -0.00005 3.12071 D39 0.04013 -0.00000 -0.00040 0.00040 0.00000 0.04014 D40 0.00120 0.00000 0.00056 -0.00002 0.00054 0.00174 D41 -3.13132 -0.00000 0.00024 0.00023 0.00046 -3.13086 D42 1.99108 -0.00000 0.00211 -0.00244 -0.00033 1.99075 D43 -1.21117 0.00000 0.00230 -0.00268 -0.00037 -1.21155 D44 -3.09863 0.00001 0.00212 0.00063 0.00274 -3.09589 D45 0.01254 -0.00001 0.00099 -0.00002 0.00098 0.01352 Item Value Threshold Converged? Maximum Force 0.000179 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.068351 0.010000 NO RMS Displacement 0.009915 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994410 0.000000 3 C 4.367435 1.396563 0.000000 4 C 3.395716 2.402468 2.776539 0.000000 5 C 5.857459 2.525149 3.813258 2.535991 0.000000 6 C 4.619602 1.395890 2.427825 1.401762 1.510535 7 C 3.076998 2.423282 1.394286 2.419387 4.329537 8 C 2.373346 2.793555 2.419774 1.391365 3.822643 9 C 6.089831 3.599432 4.790061 3.187948 1.521991 10 O 3.028055 3.694850 2.429170 3.652160 5.698516 11 O 7.444393 4.580282 5.879038 4.495991 2.370529 12 O 5.445445 4.024681 4.978663 3.114411 2.447032 13 O 1.430254 4.165631 3.686471 2.381380 4.915370 14 H 1.092496 5.991873 5.371318 4.213280 6.692363 15 H 1.098041 4.995642 4.572093 3.352774 5.596229 16 H 1.094501 5.040761 4.156918 3.925673 6.331297 17 H 6.055144 1.087137 2.148129 3.393776 2.731863 18 H 5.124656 2.158218 1.088955 3.865484 4.682325 19 H 3.540418 3.396459 3.861139 1.085013 2.761732 20 H 6.166470 3.276230 4.468902 2.825762 1.100317 21 H 6.737661 2.625906 4.018549 3.438493 1.094510 22 H 3.942810 3.836958 2.449887 4.330930 6.103265 23 H 7.707716 5.316653 6.546912 5.033629 3.202807 6 7 8 9 10 6 C 0.000000 7 C 2.819097 0.000000 8 C 2.437905 1.409837 0.000000 9 C 2.552652 5.163670 4.487651 0.000000 10 O 4.188255 1.370114 2.379544 6.493829 0.000000 11 O 3.702329 6.412031 5.812568 1.358376 7.758771 12 O 2.938505 5.094751 4.272368 1.209211 6.327617 13 O 3.676996 2.428706 1.373485 5.408929 2.766004 14 H 5.526190 4.034347 3.262286 6.889585 3.833165 15 H 4.503164 3.475147 2.673876 5.566007 3.687002 16 H 4.967098 2.870744 2.699269 6.655324 2.412609 17 H 2.155883 3.401044 3.880623 3.804921 4.572815 18 H 3.411978 2.150137 3.406589 5.672101 2.683105 19 H 2.168640 3.388945 2.123615 3.087661 4.501606 20 H 2.163424 4.827443 4.149247 2.106685 6.162308 21 H 2.161694 4.830863 4.596147 2.133288 6.184231 22 H 4.612986 1.913678 3.185391 6.964643 0.969937 23 H 4.404963 6.989467 6.316628 1.877636 8.301392 11 12 13 14 15 11 O 0.000000 12 O 2.251581 0.000000 13 O 6.753023 4.995729 0.000000 14 H 8.231750 6.198482 2.024337 0.000000 15 H 6.891789 4.765893 2.089002 1.787025 0.000000 16 H 8.004328 6.070247 2.096187 1.786043 1.792345 17 H 4.509802 4.440004 5.252662 7.066936 6.009070 18 H 6.663612 5.910149 4.572803 6.118263 5.378742 19 H 4.365997 2.846239 2.569656 4.160598 3.382323 20 H 2.725936 2.988341 5.073823 6.879013 5.996467 21 H 2.455723 3.223505 5.797527 7.625139 6.501543 22 H 8.165241 6.887807 3.724544 4.749251 4.534324 23 H 0.976054 2.276385 7.155150 8.455696 7.040636 16 17 18 19 20 16 H 0.000000 17 H 6.052852 0.000000 18 H 4.716453 2.472034 0.000000 19 H 4.313278 4.306960 4.950065 0.000000 20 H 6.751106 3.538475 5.372665 2.771735 0.000000 21 H 7.100072 2.375958 4.695130 3.815431 1.749017 22 H 3.217200 4.542095 2.283438 5.269803 6.637368 23 H 8.305954 5.300812 7.345490 4.789482 3.549640 21 22 23 21 H 0.000000 22 H 6.438403 0.000000 23 H 3.393830 8.744915 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848670 -2.074217 -0.404602 2 6 0 -0.224427 1.851766 -0.109874 3 6 0 1.146373 1.947549 -0.359118 4 6 0 0.073395 -0.414087 0.631114 5 6 0 -2.258788 0.580833 0.679100 6 6 0 -0.778548 0.673227 0.392623 7 6 0 1.989013 0.865367 -0.108372 8 6 0 1.440976 -0.335269 0.387378 9 6 0 -3.009817 -0.426984 -0.179222 10 8 0 3.343135 0.911754 -0.311874 11 8 0 -4.340790 -0.155533 -0.182550 12 8 0 -2.539583 -1.374492 -0.765139 13 8 0 2.235186 -1.410261 0.703741 14 1 0 3.415094 -2.906340 0.019997 15 1 0 2.088058 -2.465938 -1.092875 16 1 0 3.527861 -1.408575 -0.946406 17 1 0 -0.861052 2.710483 -0.307811 18 1 0 1.566823 2.876012 -0.742526 19 1 0 -0.315427 -1.353211 1.010743 20 1 0 -2.439459 0.279400 1.721787 21 1 0 -2.744810 1.554802 0.564561 22 1 0 3.575022 1.793837 -0.641929 23 1 0 -4.756761 -0.861320 -0.713129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595382 0.4380959 0.3644200 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3504261490 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861133948 A.U. after 11 cycles Convg = 0.7588D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000281431 RMS 0.000042135 Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.53D-02 DXMaxT set to 3.97D-01 Eigenvalues --- 0.00050 0.00163 0.00556 0.00996 0.01587 Eigenvalues --- 0.01934 0.01961 0.01997 0.02007 0.02080 Eigenvalues --- 0.02147 0.02404 0.02530 0.03564 0.04000 Eigenvalues --- 0.04531 0.05353 0.06693 0.10472 0.10622 Eigenvalues --- 0.11083 0.14039 0.15227 0.15982 0.16004 Eigenvalues --- 0.16014 0.16065 0.16214 0.16344 0.17549 Eigenvalues --- 0.20676 0.22914 0.23024 0.23585 0.24570 Eigenvalues --- 0.24814 0.25034 0.26256 0.27216 0.28601 Eigenvalues --- 0.33743 0.34345 0.34385 0.34475 0.34643 Eigenvalues --- 0.34927 0.36789 0.39514 0.40450 0.42764 Eigenvalues --- 0.43651 0.43763 0.43901 0.44275 0.44588 Eigenvalues --- 0.44919 0.48237 0.64323 0.67802 0.76504 Eigenvalues --- 0.77210 0.79497 0.985821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.028 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.93593 -0.40093 -0.90462 0.02222 1.64532 DIIS coeff's: -1.07413 -1.05436 0.75504 -0.00173 0.13581 DIIS coeff's: -0.05854 Cosine: 0.975 > 0.500 Length: 1.670 GDIIS step was calculated using 11 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00741992 RMS(Int)= 0.00005895 Iteration 2 RMS(Cart)= 0.00007115 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70279 0.00004 0.00018 0.00013 0.00031 2.70310 R2 2.06452 -0.00001 0.00001 -0.00003 -0.00002 2.06450 R3 2.07500 -0.00000 -0.00005 -0.00000 -0.00005 2.07494 R4 2.06831 0.00001 -0.00004 0.00002 -0.00002 2.06829 R5 2.63912 -0.00000 -0.00002 0.00003 0.00001 2.63913 R6 2.63785 -0.00002 0.00009 -0.00002 0.00006 2.63791 R7 2.05439 0.00000 -0.00004 0.00000 -0.00004 2.05435 R8 2.63482 0.00001 0.00004 -0.00003 0.00002 2.63483 R9 2.05783 0.00002 -0.00012 0.00006 -0.00006 2.05776 R10 2.64895 -0.00001 -0.00014 0.00006 -0.00008 2.64887 R11 2.62930 -0.00002 0.00005 0.00000 0.00006 2.62935 R12 2.05038 0.00005 -0.00009 0.00003 -0.00006 2.05032 R13 2.85450 0.00000 0.00042 -0.00006 0.00036 2.85486 R14 2.87615 -0.00007 -0.00025 0.00006 -0.00019 2.87596 R15 2.07930 0.00000 0.00007 0.00001 0.00008 2.07938 R16 2.06832 0.00001 -0.00025 0.00001 -0.00024 2.06809 R17 2.66421 0.00002 -0.00025 0.00007 -0.00017 2.66403 R18 2.58914 -0.00028 0.00053 -0.00016 0.00038 2.58952 R19 2.59551 -0.00005 0.00027 -0.00005 0.00022 2.59573 R20 2.56696 0.00015 -0.00083 0.00024 -0.00059 2.56637 R21 2.28508 -0.00003 0.00015 -0.00000 0.00015 2.28522 R22 1.83292 -0.00006 -0.00025 0.00008 -0.00017 1.83275 R23 1.84447 -0.00008 -0.00032 0.00014 -0.00018 1.84429 A1 1.84918 -0.00000 -0.00015 0.00005 -0.00010 1.84908 A2 1.93288 0.00000 -0.00001 -0.00000 -0.00001 1.93287 A3 1.94707 -0.00002 -0.00012 -0.00006 -0.00018 1.94688 A4 1.90819 0.00000 0.00002 -0.00003 -0.00001 1.90818 A5 1.91121 0.00002 0.00022 0.00001 0.00023 1.91144 A6 1.91402 -0.00001 0.00004 0.00004 0.00008 1.91410 A7 2.10807 -0.00002 0.00001 -0.00007 -0.00006 2.10801 A8 2.08074 0.00001 0.00006 0.00003 0.00008 2.08082 A9 2.09437 0.00001 -0.00007 0.00004 -0.00002 2.09435 A10 2.10351 0.00002 -0.00020 0.00011 -0.00009 2.10342 A11 2.09474 0.00000 -0.00003 0.00006 0.00003 2.09476 A12 2.08488 -0.00003 0.00023 -0.00017 0.00006 2.08495 A13 2.12191 0.00002 -0.00021 0.00005 -0.00016 2.12175 A14 2.10960 -0.00001 0.00006 -0.00006 0.00000 2.10960 A15 2.05167 -0.00001 0.00014 0.00001 0.00016 2.05183 A16 2.00105 -0.00008 -0.00044 -0.00021 -0.00065 2.00040 A17 1.93626 0.00002 -0.00052 -0.00015 -0.00067 1.93559 A18 1.94000 0.00002 -0.00009 0.00010 0.00001 1.94001 A19 1.84625 0.00002 -0.00056 0.00004 -0.00052 1.84573 A20 1.88716 0.00004 0.00132 -0.00008 0.00125 1.88840 A21 1.84422 -0.00002 0.00037 0.00033 0.00070 1.84493 A22 2.06563 0.00001 0.00015 -0.00000 0.00015 2.06577 A23 2.10472 0.00008 -0.00037 0.00021 -0.00016 2.10456 A24 2.11281 -0.00009 0.00022 -0.00020 0.00002 2.11283 A25 2.08208 -0.00002 0.00015 -0.00005 0.00010 2.08218 A26 2.14636 -0.00000 -0.00017 0.00003 -0.00014 2.14622 A27 2.05471 0.00002 0.00002 0.00003 0.00005 2.05476 A28 2.08509 -0.00001 0.00010 -0.00003 0.00006 2.08515 A29 2.07564 0.00001 -0.00002 -0.00014 -0.00016 2.07549 A30 2.12087 0.00000 -0.00007 0.00017 0.00010 2.12097 A31 1.93110 0.00003 0.00085 0.00005 0.00090 1.93200 A32 2.21458 -0.00003 -0.00072 -0.00018 -0.00090 2.21368 A33 2.13700 -0.00000 -0.00016 0.00013 -0.00003 2.13697 A34 1.89401 0.00001 -0.00025 0.00008 -0.00016 1.89385 A35 1.84877 -0.00005 0.00012 -0.00003 0.00009 1.84886 A36 2.01847 -0.00004 -0.00027 0.00006 -0.00022 2.01825 D1 -3.11793 0.00009 0.00325 0.00240 0.00564 -3.11229 D2 -1.05056 0.00009 0.00318 0.00239 0.00556 -1.04499 D3 1.08662 0.00007 0.00314 0.00239 0.00553 1.09215 D4 -0.00138 0.00000 -0.00020 0.00024 0.00004 -0.00134 D5 -3.13176 -0.00000 -0.00016 0.00018 0.00001 -3.13175 D6 3.13564 -0.00000 -0.00004 -0.00009 -0.00013 3.13551 D7 0.00525 -0.00000 -0.00001 -0.00014 -0.00016 0.00510 D8 -0.00819 0.00000 0.00025 -0.00033 -0.00009 -0.00827 D9 3.12636 0.00001 0.00040 0.00001 0.00040 3.12677 D10 3.13802 0.00000 0.00009 -0.00001 0.00009 3.13810 D11 -0.01062 0.00001 0.00024 0.00033 0.00058 -0.01004 D12 0.01167 -0.00000 -0.00001 -0.00001 -0.00002 0.01165 D13 -3.12079 -0.00001 0.00005 -0.00018 -0.00013 -3.12092 D14 -3.14107 -0.00000 -0.00004 0.00005 0.00001 -3.14106 D15 0.00965 -0.00000 0.00002 -0.00012 -0.00010 0.00955 D16 0.00755 -0.00000 -0.00010 0.00021 0.00011 0.00766 D17 -3.12697 -0.00001 -0.00025 -0.00013 -0.00038 -3.12735 D18 -3.12949 0.00000 0.00065 -0.00037 0.00029 -3.12921 D19 0.01918 -0.00001 0.00050 -0.00071 -0.00021 0.01897 D20 0.00264 -0.00000 -0.00010 0.00001 -0.00009 0.00255 D21 3.08480 0.00000 0.00012 -0.00006 0.00006 3.08486 D22 3.13982 -0.00000 -0.00083 0.00057 -0.00026 3.13956 D23 -0.06121 0.00000 -0.00060 0.00050 -0.00010 -0.06131 D24 2.01990 -0.00001 0.00143 -0.00212 -0.00069 2.01921 D25 -1.12893 -0.00000 0.00159 -0.00178 -0.00019 -1.12912 D26 -2.17347 -0.00002 -0.00000 -0.00232 -0.00233 -2.17580 D27 0.96089 -0.00001 0.00015 -0.00197 -0.00182 0.95907 D28 -0.12684 -0.00001 0.00008 -0.00194 -0.00187 -0.12870 D29 3.00752 -0.00001 0.00023 -0.00159 -0.00136 3.00616 D30 -2.79676 0.00002 0.01600 0.00461 0.02061 -2.77615 D31 0.37880 0.00001 0.01712 0.00438 0.02149 0.40029 D32 1.34717 0.00003 0.01736 0.00489 0.02225 1.36941 D33 -1.76046 0.00002 0.01847 0.00466 0.02313 -1.73733 D34 -0.62186 0.00002 0.01661 0.00453 0.02113 -0.60073 D35 2.55370 0.00001 0.01772 0.00430 0.02202 2.57572 D36 -0.01223 0.00000 0.00016 -0.00011 0.00004 -0.01219 D37 -3.09280 -0.00000 -0.00008 -0.00003 -0.00011 -3.09291 D38 3.12071 0.00001 0.00010 0.00005 0.00015 3.12085 D39 0.04014 0.00000 -0.00014 0.00013 -0.00000 0.04013 D40 0.00174 -0.00000 0.00027 0.00005 0.00032 0.00206 D41 -3.13086 -0.00000 0.00033 -0.00012 0.00021 -3.13065 D42 1.99075 0.00000 -0.00111 0.00172 0.00060 1.99135 D43 -1.21155 0.00001 -0.00088 0.00164 0.00076 -1.21079 D44 -3.09589 -0.00001 0.00168 -0.00022 0.00146 -3.09442 D45 0.01352 -0.00001 0.00061 -0.00001 0.00060 0.01412 Item Value Threshold Converged? Maximum Force 0.000281 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.037572 0.010000 NO RMS Displacement 0.007420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994341 0.000000 3 C 4.367179 1.396569 0.000000 4 C 3.395974 2.402566 2.776662 0.000000 5 C 5.857780 2.525230 3.813369 2.536135 0.000000 6 C 4.619667 1.395924 2.427818 1.401720 1.510726 7 C 3.076664 2.423233 1.394294 2.419378 4.329579 8 C 2.373421 2.793533 2.419772 1.391394 3.822762 9 C 6.089296 3.598649 4.789138 3.187434 1.521892 10 O 3.027490 3.694951 2.429256 3.652359 5.698766 11 O 7.443464 4.570700 5.869312 4.496943 2.370932 12 O 5.444040 4.031320 4.985184 3.111386 2.446466 13 O 1.430416 4.165729 3.686614 2.381398 4.915543 14 H 1.092487 5.991706 5.372270 4.211813 6.690479 15 H 1.098013 4.991767 4.567272 3.351668 5.594916 16 H 1.094490 5.044123 4.159648 3.928581 6.334978 17 H 6.055068 1.087118 2.148170 3.393812 2.731788 18 H 5.124241 2.158210 1.088921 3.865573 4.682403 19 H 3.540919 3.396506 3.861232 1.084982 2.761818 20 H 6.165509 3.276662 4.469173 2.824685 1.100362 21 H 6.737933 2.626016 4.018638 3.438439 1.094386 22 H 3.942209 3.836834 2.449759 4.330923 6.103268 23 H 7.706437 5.308877 6.538599 5.034048 3.202942 6 7 8 9 10 6 C 0.000000 7 C 2.818945 0.000000 8 C 2.437785 1.409745 0.000000 9 C 2.552193 5.162678 4.486927 0.000000 10 O 4.188305 1.370312 2.379668 6.492961 0.000000 11 O 3.698937 6.405752 5.811079 1.358065 7.752264 12 O 2.940508 5.098043 4.271462 1.209287 6.331111 13 O 3.676948 2.428795 1.373602 5.408308 2.766242 14 H 5.524897 4.035711 3.262289 6.885852 3.836161 15 H 4.500851 3.470616 2.671571 5.564289 3.682144 16 H 4.970445 2.872719 2.701410 6.658677 2.412508 17 H 2.155883 3.401029 3.880583 3.804157 4.572940 18 H 3.411963 2.150155 3.406552 5.671097 2.683124 19 H 2.168578 3.388948 2.123715 3.087359 4.501834 20 H 2.163142 4.827116 4.148436 2.106236 6.162212 21 H 2.161776 4.830803 4.596072 2.134035 6.184358 22 H 4.612819 1.913679 3.185317 6.963518 0.969847 23 H 4.402143 6.983772 6.314956 1.877360 8.295373 11 12 13 14 15 11 O 0.000000 12 O 2.251353 0.000000 13 O 6.754573 4.991664 0.000000 14 H 8.229840 6.190836 2.024395 0.000000 15 H 6.888624 4.764885 2.089114 1.786989 0.000000 16 H 8.004463 6.075976 2.096194 1.786172 1.792363 17 H 4.496900 4.448705 5.252740 7.066755 6.005007 18 H 6.651399 5.918369 4.572919 6.119775 5.373256 19 H 4.372343 2.837000 2.569724 4.158140 3.383330 20 H 2.736767 2.979637 5.072761 6.875613 5.994663 21 H 2.451160 3.227613 5.797474 7.623543 6.499788 22 H 8.156250 6.893019 3.724658 4.752412 4.528926 23 H 0.975958 2.276159 7.155998 8.452643 7.037554 16 17 18 19 20 16 H 0.000000 17 H 6.056402 0.000000 18 H 4.718817 2.472117 0.000000 19 H 4.315909 4.306925 4.950124 0.000000 20 H 6.752961 3.539264 5.373182 2.770068 0.000000 21 H 7.103921 2.376058 4.695250 3.815275 1.749420 22 H 3.217407 4.542026 2.283306 5.269823 6.637273 23 H 8.306326 5.290655 7.335039 4.794382 3.556721 21 22 23 21 H 0.000000 22 H 6.438322 0.000000 23 H 3.391196 8.736791 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849786 -2.071742 -0.408349 2 6 0 -0.226372 1.851277 -0.107326 3 6 0 1.144079 1.948244 -0.358063 4 6 0 0.073927 -0.414919 0.631931 5 6 0 -2.259105 0.578240 0.682710 6 6 0 -0.778971 0.671959 0.395114 7 6 0 1.987719 0.866462 -0.108915 8 6 0 1.441193 -0.334817 0.386687 9 6 0 -3.009243 -0.429318 -0.176520 10 8 0 3.341745 0.914022 -0.314114 11 8 0 -4.337001 -0.145043 -0.200767 12 8 0 -2.540444 -1.387227 -0.746620 13 8 0 2.236521 -1.409611 0.701416 14 1 0 3.412411 -2.907399 0.014329 15 1 0 2.089085 -2.458267 -1.099411 16 1 0 3.532218 -1.406359 -0.946366 17 1 0 -0.863906 2.709620 -0.303853 18 1 0 1.563408 2.877214 -0.741372 19 1 0 -0.313870 -1.354583 1.011183 20 1 0 -2.438004 0.273894 1.724902 21 1 0 -2.745622 1.552128 0.570795 22 1 0 3.572398 1.796523 -0.643652 23 1 0 -4.752765 -0.852212 -0.729488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587236 0.4384061 0.3644786 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3834454876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861136730 A.U. after 10 cycles Convg = 0.8293D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000409145 RMS 0.000055526 Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 5.45D-02 DXMaxT set to 3.97D-01 Eigenvalues --- 0.00039 0.00178 0.00458 0.00644 0.01585 Eigenvalues --- 0.01933 0.01958 0.01998 0.02007 0.02078 Eigenvalues --- 0.02146 0.02411 0.02529 0.03564 0.03999 Eigenvalues --- 0.04524 0.05358 0.06697 0.10478 0.10612 Eigenvalues --- 0.11083 0.14080 0.15183 0.15978 0.16005 Eigenvalues --- 0.16017 0.16060 0.16229 0.16377 0.17555 Eigenvalues --- 0.20629 0.22815 0.23099 0.23625 0.24594 Eigenvalues --- 0.24993 0.25183 0.25787 0.27153 0.27977 Eigenvalues --- 0.33449 0.34347 0.34386 0.34476 0.34620 Eigenvalues --- 0.34927 0.36407 0.39600 0.40431 0.42741 Eigenvalues --- 0.43698 0.43736 0.43984 0.44322 0.44587 Eigenvalues --- 0.44829 0.48122 0.63698 0.66770 0.76958 Eigenvalues --- 0.79396 0.89960 0.991561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.76987 -3.89600 0.27902 0.48879 0.84393 DIIS coeff's: -2.32576 1.20506 1.93948 -1.16217 -0.01126 DIIS coeff's: -0.70492 0.57394 Cosine: 0.560 > 0.500 Length: 5.104 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03069200 RMS(Int)= 0.00052079 Iteration 2 RMS(Cart)= 0.00064481 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70310 -0.00003 0.00056 -0.00017 0.00038 2.70348 R2 2.06450 -0.00000 -0.00011 0.00008 -0.00003 2.06447 R3 2.07494 0.00000 -0.00000 -0.00007 -0.00007 2.07488 R4 2.06829 0.00001 -0.00002 -0.00006 -0.00007 2.06821 R5 2.63913 -0.00002 -0.00033 0.00001 -0.00033 2.63881 R6 2.63791 -0.00003 0.00000 0.00001 0.00001 2.63793 R7 2.05435 0.00002 0.00001 -0.00003 -0.00002 2.05433 R8 2.63483 0.00001 0.00028 0.00001 0.00029 2.63512 R9 2.05776 0.00004 0.00015 -0.00004 0.00011 2.05788 R10 2.64887 0.00003 -0.00035 0.00004 -0.00032 2.64855 R11 2.62935 -0.00002 0.00029 -0.00001 0.00027 2.62963 R12 2.05032 0.00004 0.00052 -0.00010 0.00042 2.05074 R13 2.85486 0.00001 0.00006 0.00002 0.00008 2.85494 R14 2.87596 -0.00001 -0.00022 0.00018 -0.00004 2.87592 R15 2.07938 -0.00001 -0.00061 -0.00008 -0.00069 2.07869 R16 2.06809 0.00001 0.00045 -0.00009 0.00035 2.06844 R17 2.66403 0.00006 -0.00015 0.00009 -0.00006 2.66397 R18 2.58952 -0.00041 -0.00051 -0.00016 -0.00067 2.58884 R19 2.59573 -0.00013 -0.00008 -0.00014 -0.00022 2.59551 R20 2.56637 0.00031 0.00023 0.00017 0.00040 2.56677 R21 2.28522 -0.00004 -0.00005 -0.00008 -0.00012 2.28510 R22 1.83275 0.00003 -0.00017 0.00008 -0.00009 1.83266 R23 1.84429 0.00004 -0.00021 0.00010 -0.00012 1.84418 A1 1.84908 0.00000 -0.00023 -0.00004 -0.00027 1.84881 A2 1.93287 0.00000 -0.00004 0.00003 -0.00001 1.93286 A3 1.94688 0.00000 -0.00029 0.00019 -0.00010 1.94679 A4 1.90818 0.00000 0.00002 -0.00003 -0.00001 1.90818 A5 1.91144 0.00001 0.00066 -0.00010 0.00056 1.91200 A6 1.91410 -0.00001 -0.00009 -0.00007 -0.00016 1.91393 A7 2.10801 -0.00001 -0.00051 0.00013 -0.00038 2.10763 A8 2.08082 0.00000 0.00027 -0.00008 0.00019 2.08101 A9 2.09435 0.00001 0.00024 -0.00005 0.00019 2.09454 A10 2.10342 0.00004 0.00058 -0.00008 0.00049 2.10392 A11 2.09476 -0.00001 0.00007 -0.00006 0.00002 2.09478 A12 2.08495 -0.00003 -0.00065 0.00013 -0.00052 2.08443 A13 2.12175 0.00002 0.00049 -0.00000 0.00048 2.12223 A14 2.10960 -0.00001 -0.00010 0.00004 -0.00006 2.10954 A15 2.05183 -0.00001 -0.00039 -0.00004 -0.00042 2.05141 A16 2.00040 -0.00000 -0.00186 -0.00031 -0.00215 1.99825 A17 1.93559 -0.00001 -0.00016 0.00009 -0.00006 1.93553 A18 1.94001 0.00001 0.00029 -0.00000 0.00031 1.94031 A19 1.84573 0.00002 0.00244 -0.00005 0.00239 1.84812 A20 1.88840 -0.00002 -0.00111 0.00010 -0.00101 1.88740 A21 1.84493 -0.00000 0.00062 0.00021 0.00081 1.84574 A22 2.06577 -0.00000 0.00007 -0.00007 0.00000 2.06578 A23 2.10456 0.00005 0.00139 -0.00013 0.00126 2.10583 A24 2.11283 -0.00005 -0.00145 0.00020 -0.00125 2.11158 A25 2.08218 -0.00003 -0.00013 -0.00000 -0.00013 2.08205 A26 2.14622 0.00001 -0.00033 0.00007 -0.00026 2.14596 A27 2.05476 0.00002 0.00046 -0.00008 0.00038 2.05514 A28 2.08515 -0.00002 -0.00051 0.00003 -0.00047 2.08468 A29 2.07549 0.00002 -0.00054 0.00001 -0.00053 2.07495 A30 2.12097 0.00000 0.00104 -0.00005 0.00099 2.12196 A31 1.93200 -0.00001 0.00056 0.00003 0.00061 1.93260 A32 2.21368 0.00002 -0.00072 0.00006 -0.00064 2.21304 A33 2.13697 -0.00001 0.00021 -0.00010 0.00012 2.13709 A34 1.89385 0.00003 -0.00000 0.00034 0.00034 1.89418 A35 1.84886 -0.00004 -0.00036 0.00010 -0.00026 1.84860 A36 2.01825 0.00001 0.00006 0.00050 0.00056 2.01881 D1 -3.11229 0.00006 0.01436 0.00120 0.01556 -3.09673 D2 -1.04499 0.00007 0.01422 0.00117 0.01539 -1.02961 D3 1.09215 0.00005 0.01386 0.00124 0.01510 1.10725 D4 -0.00134 -0.00000 0.00011 -0.00046 -0.00035 -0.00169 D5 -3.13175 -0.00000 0.00008 0.00021 0.00029 -3.13146 D6 3.13551 0.00000 0.00021 -0.00033 -0.00012 3.13539 D7 0.00510 0.00000 0.00018 0.00035 0.00052 0.00562 D8 -0.00827 0.00000 0.00016 0.00037 0.00053 -0.00774 D9 3.12677 0.00000 0.00379 0.00003 0.00381 3.13058 D10 3.13810 0.00000 0.00007 0.00023 0.00030 3.13840 D11 -0.01004 0.00000 0.00369 -0.00011 0.00358 -0.00646 D12 0.01165 -0.00000 -0.00022 0.00031 0.00009 0.01174 D13 -3.12092 0.00000 0.00005 0.00105 0.00110 -3.11982 D14 -3.14106 -0.00000 -0.00018 -0.00036 -0.00055 3.14158 D15 0.00955 0.00000 0.00009 0.00038 0.00047 0.01001 D16 0.00766 -0.00000 -0.00034 -0.00013 -0.00047 0.00719 D17 -3.12735 -0.00000 -0.00397 0.00021 -0.00376 -3.13111 D18 -3.12921 -0.00000 -0.00175 -0.00001 -0.00175 -3.13095 D19 0.01897 -0.00000 -0.00538 0.00034 -0.00505 0.01392 D20 0.00255 -0.00000 0.00023 -0.00002 0.00021 0.00276 D21 3.08486 -0.00000 0.00010 -0.00021 -0.00011 3.08475 D22 3.13956 -0.00000 0.00159 -0.00014 0.00146 3.14102 D23 -0.06131 -0.00000 0.00147 -0.00033 0.00113 -0.06018 D24 2.01921 -0.00002 -0.05340 -0.00038 -0.05378 1.96543 D25 -1.12912 -0.00002 -0.04968 -0.00073 -0.05041 -1.17952 D26 -2.17580 -0.00001 -0.05161 -0.00060 -0.05221 -2.22801 D27 0.95907 -0.00001 -0.04789 -0.00095 -0.04884 0.91022 D28 -0.12870 -0.00001 -0.05077 -0.00028 -0.05105 -0.17975 D29 3.00616 -0.00001 -0.04705 -0.00063 -0.04768 2.95848 D30 -2.77615 0.00001 -0.01617 0.00181 -0.01436 -2.79051 D31 0.40029 0.00001 -0.01966 0.00218 -0.01749 0.38281 D32 1.36941 0.00001 -0.01660 0.00193 -0.01467 1.35475 D33 -1.73733 0.00001 -0.02010 0.00230 -0.01779 -1.75512 D34 -0.60073 0.00001 -0.01794 0.00167 -0.01628 -0.61701 D35 2.57572 0.00001 -0.02143 0.00204 -0.01941 2.55631 D36 -0.01219 0.00000 0.00005 -0.00007 -0.00002 -0.01221 D37 -3.09291 0.00000 0.00024 0.00013 0.00037 -3.09254 D38 3.12085 -0.00000 -0.00020 -0.00077 -0.00098 3.11987 D39 0.04013 -0.00000 -0.00001 -0.00058 -0.00059 0.03954 D40 0.00206 -0.00000 -0.00133 -0.00033 -0.00166 0.00040 D41 -3.13065 0.00000 -0.00107 0.00041 -0.00066 -3.13131 D42 1.99135 -0.00000 0.00576 0.00061 0.00637 1.99772 D43 -1.21079 -0.00000 0.00557 0.00042 0.00599 -1.20480 D44 -3.09442 -0.00002 -0.00479 0.00023 -0.00457 -3.09899 D45 0.01412 -0.00001 -0.00150 -0.00012 -0.00162 0.01250 Item Value Threshold Converged? Maximum Force 0.000409 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.155470 0.010000 NO RMS Displacement 0.030715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.995898 0.000000 3 C 4.366801 1.396397 0.000000 4 C 3.398910 2.402431 2.776046 0.000000 5 C 5.859472 2.526179 3.813706 2.535130 0.000000 6 C 4.622294 1.395930 2.427412 1.401553 1.510767 7 C 3.075264 2.423558 1.394447 2.419141 4.329708 8 C 2.373911 2.794024 2.419783 1.391539 3.822435 9 C 6.110890 3.575029 4.768858 3.207866 1.521871 10 O 3.024491 3.694687 2.428907 3.652099 5.698548 11 O 7.465982 4.558401 5.859112 4.511954 2.371580 12 O 5.477342 3.987907 4.944255 3.146380 2.446005 13 O 1.430620 4.166061 3.686970 2.381045 4.914187 14 H 1.092470 5.992327 5.375170 4.208893 6.684704 15 H 1.097978 4.983617 4.553802 3.352967 5.594200 16 H 1.094451 5.056310 4.168611 3.939315 6.347209 17 H 6.056691 1.087107 2.148122 3.393726 2.733497 18 H 5.122974 2.158116 1.088981 3.865016 4.683235 19 H 3.545253 3.396580 3.860845 1.085205 2.760191 20 H 6.143230 3.292937 4.481479 2.805958 1.099996 21 H 6.744973 2.631536 4.022661 3.435369 1.094572 22 H 3.938960 3.836498 2.449526 4.330596 6.103296 23 H 7.736479 5.285648 6.517441 5.055455 3.203325 6 7 8 9 10 6 C 0.000000 7 C 2.818993 0.000000 8 C 2.438094 1.409712 0.000000 9 C 2.550446 5.157810 4.499589 0.000000 10 O 4.188007 1.369956 2.379609 6.488158 0.000000 11 O 3.700710 6.406277 5.822761 1.358277 7.752763 12 O 2.934130 5.083722 4.291291 1.209222 6.316986 13 O 3.676735 2.429333 1.373484 5.431564 2.767587 14 H 5.522694 4.039332 3.262193 6.904512 3.844307 15 H 4.498762 3.456740 2.665876 5.582874 3.665350 16 H 4.983084 2.878266 2.708211 6.683118 2.410613 17 H 2.155997 3.401341 3.881061 3.767343 4.572581 18 H 3.411713 2.150023 3.406429 5.643116 2.682294 19 H 2.168577 3.388831 2.123760 3.129279 4.501775 20 H 2.162859 4.828250 4.136487 2.107783 6.162895 21 H 2.162171 4.832134 4.594692 2.133407 6.185059 22 H 4.612470 1.913554 3.185320 6.950372 0.969800 23 H 4.401862 6.979960 6.330431 1.877322 8.291441 11 12 13 14 15 11 O 0.000000 12 O 2.251562 0.000000 13 O 6.773051 5.034937 0.000000 14 H 8.246129 6.228737 2.024357 0.000000 15 H 6.911622 4.791695 2.089253 1.786942 0.000000 16 H 8.033876 6.101613 2.096274 1.786478 1.792198 17 H 4.473827 4.386443 5.253059 7.067435 5.996490 18 H 6.635280 5.863527 4.573263 6.124034 5.357094 19 H 4.399529 2.918446 2.568825 4.152680 3.392774 20 H 2.732108 2.986869 5.052296 6.842730 5.967312 21 H 2.456005 3.223512 5.793361 7.621460 6.509216 22 H 8.150748 6.863348 3.725957 4.760849 4.510119 23 H 0.975897 2.276183 7.184607 8.479951 7.067446 16 17 18 19 20 16 H 0.000000 17 H 6.069213 0.000000 18 H 4.726169 2.472164 0.000000 19 H 4.326398 4.307052 4.949793 0.000000 20 H 6.744433 3.565909 5.391471 2.734583 0.000000 21 H 7.123847 2.386026 4.701100 3.809754 1.749814 22 H 3.216074 4.541564 2.282476 5.269713 6.644135 23 H 8.338687 5.251116 7.303454 4.837399 3.555414 21 22 23 21 H 0.000000 22 H 6.440401 0.000000 23 H 3.393765 8.722490 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873568 -2.057493 -0.403674 2 6 0 -0.243912 1.834486 -0.099024 3 6 0 1.123205 1.942938 -0.361994 4 6 0 0.084814 -0.424586 0.649443 5 6 0 -2.257837 0.542407 0.711051 6 6 0 -0.780635 0.652427 0.414088 7 6 0 1.979741 0.870763 -0.114471 8 6 0 1.449294 -0.333088 0.392142 9 6 0 -3.011713 -0.426515 -0.188367 10 8 0 3.331183 0.931286 -0.330622 11 8 0 -4.343110 -0.157948 -0.175252 12 8 0 -2.541272 -1.344651 -0.819183 13 8 0 2.256667 -1.398846 0.706411 14 1 0 3.432834 -2.895819 0.018134 15 1 0 2.115144 -2.439906 -1.099452 16 1 0 3.559045 -1.390874 -0.936182 17 1 0 -0.891310 2.685638 -0.294519 18 1 0 1.530596 2.873940 -0.753336 19 1 0 -0.290404 -1.365662 1.038363 20 1 0 -2.426154 0.191392 1.739860 21 1 0 -2.747885 1.519011 0.646349 22 1 0 3.550183 1.813943 -0.667474 23 1 0 -4.758956 -0.838436 -0.737731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5652017 0.4361779 0.3649636 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.2405905006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861127391 A.U. after 12 cycles Convg = 0.6221D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000311136 RMS 0.000074058 Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.95D-01 RLast= 1.34D-01 DXMaxT set to 1.98D-01 Eigenvalues --- 0.00047 0.00152 0.00380 0.00606 0.01588 Eigenvalues --- 0.01931 0.01959 0.01998 0.02007 0.02076 Eigenvalues --- 0.02146 0.02410 0.02529 0.03564 0.03994 Eigenvalues --- 0.04618 0.05358 0.06689 0.10516 0.10615 Eigenvalues --- 0.11085 0.14019 0.15173 0.15973 0.16004 Eigenvalues --- 0.16017 0.16053 0.16117 0.16308 0.17530 Eigenvalues --- 0.20677 0.22781 0.22995 0.23631 0.24418 Eigenvalues --- 0.24948 0.25388 0.25740 0.26989 0.27719 Eigenvalues --- 0.33196 0.34347 0.34396 0.34472 0.34592 Eigenvalues --- 0.34927 0.36329 0.39641 0.40472 0.42727 Eigenvalues --- 0.43702 0.43733 0.44102 0.44269 0.44596 Eigenvalues --- 0.44818 0.47998 0.61999 0.65541 0.76930 Eigenvalues --- 0.79333 0.88173 0.989671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.20205 2.26751 -1.79873 0.32917 Cosine: 0.956 > 0.500 Length: 1.112 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02549000 RMS(Int)= 0.00058326 Iteration 2 RMS(Cart)= 0.00065589 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70348 -0.00008 0.00009 -0.00010 -0.00001 2.70347 R2 2.06447 0.00000 -0.00000 0.00001 0.00001 2.06448 R3 2.07488 -0.00000 -0.00001 -0.00000 -0.00001 2.07486 R4 2.06821 0.00001 0.00004 0.00002 0.00006 2.06827 R5 2.63881 0.00005 0.00025 -0.00002 0.00024 2.63904 R6 2.63793 -0.00005 0.00006 -0.00007 -0.00001 2.63791 R7 2.05433 0.00002 -0.00003 0.00002 -0.00000 2.05433 R8 2.63512 -0.00001 -0.00018 0.00001 -0.00017 2.63495 R9 2.05788 0.00001 -0.00015 0.00006 -0.00009 2.05779 R10 2.64855 -0.00009 0.00013 0.00013 0.00026 2.64881 R11 2.62963 -0.00010 -0.00014 -0.00007 -0.00021 2.62942 R12 2.05074 0.00008 -0.00035 -0.00002 -0.00037 2.05037 R13 2.85494 -0.00022 0.00037 -0.00004 0.00033 2.85527 R14 2.87592 0.00003 -0.00027 0.00016 -0.00011 2.87581 R15 2.07869 0.00004 0.00061 -0.00000 0.00061 2.07930 R16 2.06844 -0.00002 -0.00052 -0.00001 -0.00053 2.06791 R17 2.66397 0.00007 -0.00015 0.00019 0.00004 2.66401 R18 2.58884 -0.00016 0.00084 -0.00050 0.00033 2.58917 R19 2.59551 -0.00010 0.00041 -0.00017 0.00024 2.59574 R20 2.56677 0.00023 -0.00095 0.00047 -0.00048 2.56629 R21 2.28510 -0.00006 0.00026 -0.00007 0.00019 2.28529 R22 1.83266 0.00006 -0.00016 0.00010 -0.00006 1.83259 R23 1.84418 0.00006 -0.00017 0.00015 -0.00002 1.84416 A1 1.84881 0.00001 0.00009 -0.00002 0.00007 1.84887 A2 1.93286 0.00001 0.00000 -0.00000 -0.00000 1.93286 A3 1.94679 -0.00000 -0.00017 0.00008 -0.00010 1.94669 A4 1.90818 -0.00000 -0.00000 0.00000 0.00000 1.90818 A5 1.91200 -0.00001 -0.00011 -0.00002 -0.00013 1.91187 A6 1.91393 -0.00001 0.00019 -0.00004 0.00015 1.91409 A7 2.10763 -0.00003 0.00019 -0.00001 0.00018 2.10781 A8 2.08101 0.00002 -0.00003 -0.00005 -0.00007 2.08094 A9 2.09454 0.00001 -0.00016 0.00006 -0.00011 2.09443 A10 2.10392 -0.00002 -0.00044 0.00010 -0.00034 2.10358 A11 2.09478 0.00001 0.00002 -0.00003 -0.00000 2.09478 A12 2.08443 0.00001 0.00042 -0.00008 0.00034 2.08477 A13 2.12223 0.00005 -0.00052 0.00005 -0.00047 2.12176 A14 2.10954 -0.00002 0.00004 -0.00004 -0.00000 2.10954 A15 2.05141 -0.00003 0.00048 -0.00001 0.00047 2.05188 A16 1.99825 -0.00031 0.00077 0.00015 0.00092 1.99916 A17 1.93553 0.00014 -0.00069 -0.00017 -0.00087 1.93466 A18 1.94031 0.00010 -0.00022 0.00014 -0.00007 1.94024 A19 1.84812 -0.00002 -0.00230 -0.00011 -0.00242 1.84571 A20 1.88740 0.00018 0.00219 -0.00006 0.00214 1.88953 A21 1.84574 -0.00008 0.00018 0.00003 0.00021 1.84596 A22 2.06578 0.00003 0.00017 -0.00003 0.00014 2.06592 A23 2.10583 0.00018 -0.00104 0.00002 -0.00102 2.10480 A24 2.11158 -0.00021 0.00086 0.00002 0.00088 2.11245 A25 2.08205 0.00000 0.00019 -0.00009 0.00009 2.08214 A26 2.14596 0.00003 0.00002 0.00011 0.00013 2.14609 A27 2.05514 -0.00004 -0.00020 -0.00002 -0.00022 2.05492 A28 2.08468 -0.00004 0.00042 -0.00002 0.00039 2.08507 A29 2.07495 0.00003 0.00023 0.00006 0.00029 2.07525 A30 2.12196 0.00001 -0.00062 -0.00005 -0.00067 2.12129 A31 1.93260 -0.00011 0.00062 -0.00013 0.00049 1.93310 A32 2.21304 -0.00002 -0.00059 0.00023 -0.00036 2.21268 A33 2.13709 0.00013 -0.00012 -0.00012 -0.00024 2.13685 A34 1.89418 0.00001 -0.00041 0.00023 -0.00018 1.89400 A35 1.84860 -0.00005 0.00022 -0.00004 0.00018 1.84878 A36 2.01881 0.00001 -0.00071 0.00012 -0.00059 2.01822 D1 -3.09673 0.00001 -0.00423 0.00172 -0.00251 -3.09924 D2 -1.02961 0.00002 -0.00418 0.00171 -0.00247 -1.03208 D3 1.10725 0.00001 -0.00406 0.00171 -0.00235 1.10490 D4 -0.00169 0.00001 0.00034 -0.00012 0.00022 -0.00147 D5 -3.13146 0.00001 -0.00023 0.00006 -0.00016 -3.13162 D6 3.13539 0.00000 -0.00006 0.00002 -0.00004 3.13535 D7 0.00562 -0.00000 -0.00063 0.00021 -0.00042 0.00520 D8 -0.00774 -0.00002 -0.00049 0.00011 -0.00038 -0.00812 D9 3.13058 0.00002 -0.00231 0.00017 -0.00214 3.12844 D10 3.13840 -0.00001 -0.00009 -0.00003 -0.00012 3.13828 D11 -0.00646 0.00003 -0.00191 0.00002 -0.00189 -0.00835 D12 0.01174 0.00000 -0.00014 0.00007 -0.00007 0.01167 D13 -3.11982 -0.00001 -0.00109 0.00046 -0.00063 -3.12046 D14 3.14158 0.00000 0.00042 -0.00011 0.00031 -3.14130 D15 0.01001 -0.00001 -0.00053 0.00028 -0.00026 0.00976 D16 0.00719 0.00002 0.00047 -0.00007 0.00040 0.00760 D17 -3.13111 -0.00003 0.00230 -0.00012 0.00218 -3.12893 D18 -3.13095 0.00003 0.00161 0.00000 0.00162 -3.12934 D19 0.01392 -0.00002 0.00344 -0.00005 0.00339 0.01732 D20 0.00276 -0.00000 -0.00029 0.00002 -0.00026 0.00250 D21 3.08475 0.00001 0.00021 -0.00018 0.00003 3.08479 D22 3.14102 -0.00001 -0.00139 -0.00005 -0.00144 3.13958 D23 -0.06018 -0.00000 -0.00089 -0.00025 -0.00114 -0.06132 D24 1.96543 0.00013 0.03862 0.00029 0.03891 2.00434 D25 -1.17952 0.00017 0.03675 0.00034 0.03709 -1.14243 D26 -2.22801 -0.00001 0.03563 0.00012 0.03575 -2.19226 D27 0.91022 0.00003 0.03376 0.00017 0.03394 0.94416 D28 -0.17975 0.00004 0.03528 0.00014 0.03542 -0.14433 D29 2.95848 0.00008 0.03341 0.00019 0.03361 2.99209 D30 -2.79051 -0.00006 0.03409 0.00293 0.03702 -2.75350 D31 0.38281 0.00004 0.03727 0.00350 0.04076 0.42357 D32 1.35475 -0.00002 0.03615 0.00314 0.03929 1.39403 D33 -1.75512 0.00007 0.03933 0.00370 0.04303 -1.71209 D34 -0.61701 0.00000 0.03606 0.00318 0.03924 -0.57777 D35 2.55631 0.00009 0.03924 0.00374 0.04299 2.59929 D36 -0.01221 -0.00001 0.00012 -0.00003 0.00009 -0.01212 D37 -3.09254 -0.00002 -0.00043 0.00018 -0.00025 -3.09279 D38 3.11987 0.00000 0.00101 -0.00039 0.00062 3.12050 D39 0.03954 -0.00001 0.00047 -0.00018 0.00028 0.03983 D40 0.00040 0.00000 0.00162 -0.00016 0.00145 0.00186 D41 -3.13131 -0.00001 0.00068 0.00022 0.00090 -3.13041 D42 1.99772 -0.00002 -0.00409 -0.00015 -0.00424 1.99348 D43 -1.20480 -0.00001 -0.00354 -0.00035 -0.00390 -1.20869 D44 -3.09899 0.00008 0.00489 0.00032 0.00521 -3.09378 D45 0.01250 -0.00001 0.00186 -0.00021 0.00165 0.01415 Item Value Threshold Converged? Maximum Force 0.000311 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.163989 0.010000 NO RMS Displacement 0.025582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994770 0.000000 3 C 4.366906 1.396522 0.000000 4 C 3.396902 2.402645 2.776557 0.000000 5 C 5.858417 2.525594 3.813566 2.536029 0.000000 6 C 4.620424 1.395924 2.427638 1.401690 1.510943 7 C 3.076050 2.423356 1.394355 2.419341 4.329747 8 C 2.373570 2.793714 2.419788 1.391430 3.822812 9 C 6.093957 3.591736 4.782813 3.192175 1.521813 10 O 3.026369 3.694802 2.429068 3.652252 5.698761 11 O 7.447930 4.555173 5.854054 4.502119 2.371731 12 O 5.451248 4.029584 4.983945 3.117418 2.445820 13 O 1.430615 4.165903 3.686783 2.381265 4.915317 14 H 1.092473 5.991621 5.374608 4.208483 6.685636 15 H 1.097970 4.983778 4.556555 3.349955 5.592269 16 H 1.094483 5.052994 4.166852 3.935879 6.343850 17 H 6.055522 1.087105 2.148188 3.393881 2.732284 18 H 5.123630 2.158188 1.088933 3.865480 4.682743 19 H 3.542393 3.396563 3.861157 1.085009 2.761412 20 H 6.158160 3.281439 4.472676 2.818325 1.100317 21 H 6.740184 2.627713 4.019939 3.437731 1.094291 22 H 3.941016 3.836652 2.449606 4.330775 6.103301 23 H 7.712470 5.293015 6.522492 5.040321 3.203351 6 7 8 9 10 6 C 0.000000 7 C 2.818877 0.000000 8 C 2.437799 1.409732 0.000000 9 C 2.551296 5.160333 4.489347 0.000000 10 O 4.188061 1.370132 2.379617 6.490505 0.000000 11 O 3.695071 6.397836 5.812175 1.358024 7.743739 12 O 2.942234 5.099633 4.276313 1.209322 6.332809 13 O 3.676841 2.429005 1.373608 5.413558 2.766705 14 H 5.522198 4.038927 3.262114 6.884662 3.843371 15 H 4.496612 3.460294 2.666389 5.566166 3.670840 16 H 4.979176 2.877851 2.706691 6.670297 2.413044 17 H 2.155926 3.401160 3.880751 3.793991 4.572779 18 H 3.411846 2.150111 3.406512 5.662758 2.682768 19 H 2.168535 3.388969 2.123799 3.097860 4.501853 20 H 2.162631 4.827036 4.144194 2.106115 6.161920 21 H 2.162060 4.831352 4.595828 2.134733 6.184647 22 H 4.612543 1.913562 3.185246 6.958874 0.969766 23 H 4.398609 6.975641 6.316929 1.877217 8.286522 11 12 13 14 15 11 O 0.000000 12 O 2.251272 0.000000 13 O 6.761310 4.998490 0.000000 14 H 8.230421 6.190031 2.024405 0.000000 15 H 6.889921 4.770503 2.089243 1.786940 0.000000 16 H 8.013367 6.091521 2.096228 1.786426 1.792315 17 H 4.474395 4.444764 5.252900 7.066685 5.996663 18 H 6.631445 5.915814 4.573066 6.123476 5.361005 19 H 4.387582 2.846971 2.569550 4.152420 3.386733 20 H 2.749455 2.970398 5.065883 6.861596 5.984595 21 H 2.446539 3.231730 5.796465 7.620422 6.499342 22 H 8.143249 6.893208 3.725040 4.759969 4.516402 23 H 0.975887 2.275920 7.164608 8.454556 7.040871 16 17 18 19 20 16 H 0.000000 17 H 6.065737 0.000000 18 H 4.725205 2.472195 0.000000 19 H 4.322483 4.306954 4.950060 0.000000 20 H 6.753830 3.547363 5.378616 2.758519 0.000000 21 H 7.115379 2.378948 4.697093 3.813737 1.749989 22 H 3.218505 4.541842 2.282968 5.269776 6.638880 23 H 8.316346 5.267600 7.313537 4.811975 3.565547 21 22 23 21 H 0.000000 22 H 6.438983 0.000000 23 H 3.388430 8.722826 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857087 -2.065287 -0.411648 2 6 0 -0.233250 1.846445 -0.101985 3 6 0 1.135872 1.947742 -0.357950 4 6 0 0.077575 -0.418329 0.637535 5 6 0 -2.259037 0.565757 0.694668 6 6 0 -0.779833 0.665494 0.403196 7 6 0 1.984213 0.868987 -0.111305 8 6 0 1.443680 -0.333804 0.387154 9 6 0 -3.009099 -0.431650 -0.176251 10 8 0 3.337152 0.921395 -0.321237 11 8 0 -4.333566 -0.134407 -0.217038 12 8 0 -2.542474 -1.393209 -0.742047 13 8 0 2.243525 -1.405855 0.699814 14 1 0 3.412487 -2.907074 0.008379 15 1 0 2.096734 -2.442740 -1.108018 16 1 0 3.545732 -1.400856 -0.942867 17 1 0 -0.874414 2.702521 -0.296512 18 1 0 1.550749 2.877901 -0.743249 19 1 0 -0.305706 -1.359019 1.018902 20 1 0 -2.432853 0.245610 1.732932 21 1 0 -2.747353 1.540303 0.598331 22 1 0 3.563532 1.804434 -0.652055 23 1 0 -4.749261 -0.836613 -0.752258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590905 0.4382209 0.3646627 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3759036419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -649.861139438 A.U. after 12 cycles Convg = 0.5977D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000288127 RMS 0.000049895 Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.33D-01 DXMaxT set to 2.81D-01 Eigenvalues --- 0.00038 0.00150 0.00356 0.00591 0.01584 Eigenvalues --- 0.01931 0.01959 0.01998 0.02007 0.02078 Eigenvalues --- 0.02146 0.02411 0.02529 0.03564 0.04004 Eigenvalues --- 0.04575 0.05350 0.06698 0.10486 0.10612 Eigenvalues --- 0.11086 0.14025 0.15190 0.15940 0.16003 Eigenvalues --- 0.16013 0.16040 0.16099 0.16314 0.17525 Eigenvalues --- 0.20744 0.22620 0.23008 0.23547 0.24481 Eigenvalues --- 0.24931 0.25264 0.26161 0.27061 0.27575 Eigenvalues --- 0.32974 0.34346 0.34393 0.34469 0.34581 Eigenvalues --- 0.34926 0.35938 0.39614 0.40439 0.42694 Eigenvalues --- 0.43693 0.43758 0.44067 0.44211 0.44577 Eigenvalues --- 0.44831 0.47887 0.59084 0.65090 0.76892 Eigenvalues --- 0.79015 0.81982 0.986261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94367 -0.43233 -0.82888 -0.34525 0.66280 Cosine: 0.948 > 0.500 Length: 1.591 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00307146 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70347 -0.00010 -0.00002 -0.00018 -0.00019 2.70328 R2 2.06448 0.00000 -0.00001 0.00001 0.00001 2.06448 R3 2.07486 0.00001 -0.00001 0.00002 0.00001 2.07487 R4 2.06827 0.00001 0.00004 0.00002 0.00006 2.06833 R5 2.63904 0.00000 0.00001 0.00002 0.00002 2.63907 R6 2.63791 -0.00002 -0.00008 0.00001 -0.00008 2.63784 R7 2.05433 0.00002 0.00002 0.00003 0.00005 2.05438 R8 2.63495 0.00001 0.00002 -0.00001 0.00002 2.63497 R9 2.05779 0.00004 0.00006 0.00004 0.00011 2.05789 R10 2.64881 0.00001 0.00009 -0.00002 0.00007 2.64888 R11 2.62942 -0.00002 -0.00008 0.00001 -0.00007 2.62936 R12 2.05037 0.00003 0.00003 0.00003 0.00006 2.05043 R13 2.85527 -0.00005 0.00004 -0.00008 -0.00003 2.85523 R14 2.87581 0.00004 -0.00013 0.00020 0.00007 2.87588 R15 2.07930 -0.00000 0.00006 -0.00003 0.00003 2.07933 R16 2.06791 0.00000 -0.00003 -0.00003 -0.00006 2.06785 R17 2.66401 0.00006 0.00017 0.00004 0.00022 2.66422 R18 2.58917 -0.00028 -0.00066 0.00000 -0.00065 2.58852 R19 2.59574 -0.00015 -0.00016 -0.00013 -0.00029 2.59545 R20 2.56629 0.00029 0.00042 0.00007 0.00049 2.56679 R21 2.28529 -0.00003 -0.00004 -0.00002 -0.00006 2.28523 R22 1.83259 0.00010 -0.00003 0.00015 0.00013 1.83272 R23 1.84416 0.00013 -0.00002 0.00021 0.00019 1.84435 A1 1.84887 0.00001 0.00001 0.00008 0.00009 1.84896 A2 1.93286 0.00001 0.00002 0.00009 0.00010 1.93296 A3 1.94669 0.00001 -0.00004 0.00004 -0.00000 1.94669 A4 1.90818 -0.00001 0.00002 -0.00006 -0.00004 1.90814 A5 1.91187 -0.00001 0.00008 -0.00004 0.00004 1.91191 A6 1.91409 -0.00002 -0.00007 -0.00010 -0.00017 1.91391 A7 2.10781 -0.00001 -0.00006 -0.00001 -0.00007 2.10773 A8 2.08094 0.00000 0.00000 -0.00000 0.00000 2.08094 A9 2.09443 0.00001 0.00006 0.00001 0.00007 2.09450 A10 2.10358 0.00002 0.00014 0.00002 0.00017 2.10375 A11 2.09478 -0.00000 0.00000 -0.00001 -0.00000 2.09477 A12 2.08477 -0.00002 -0.00014 -0.00002 -0.00016 2.08461 A13 2.12176 0.00002 0.00004 0.00004 0.00009 2.12185 A14 2.10954 -0.00001 -0.00006 -0.00005 -0.00010 2.10944 A15 2.05188 -0.00001 0.00001 0.00000 0.00002 2.05189 A16 1.99916 -0.00004 -0.00000 -0.00026 -0.00026 1.99890 A17 1.93466 0.00002 -0.00014 0.00005 -0.00009 1.93457 A18 1.94024 0.00002 0.00010 0.00007 0.00017 1.94041 A19 1.84571 0.00000 -0.00016 -0.00006 -0.00022 1.84548 A20 1.88953 0.00001 0.00022 -0.00002 0.00019 1.88972 A21 1.84596 -0.00001 -0.00002 0.00025 0.00023 1.84619 A22 2.06592 0.00000 0.00001 -0.00001 -0.00001 2.06591 A23 2.10480 0.00005 0.00015 0.00009 0.00024 2.10505 A24 2.11245 -0.00005 -0.00016 -0.00008 -0.00024 2.11222 A25 2.08214 -0.00002 -0.00013 -0.00001 -0.00014 2.08200 A26 2.14609 0.00003 0.00009 0.00006 0.00015 2.14624 A27 2.05492 -0.00001 0.00004 -0.00005 -0.00001 2.05490 A28 2.08507 -0.00002 0.00000 -0.00003 -0.00003 2.08504 A29 2.07525 0.00002 0.00012 -0.00001 0.00011 2.07535 A30 2.12129 -0.00001 -0.00012 0.00005 -0.00006 2.12123 A31 1.93310 -0.00006 0.00006 -0.00007 -0.00002 1.93308 A32 2.21268 0.00000 0.00007 -0.00015 -0.00008 2.21259 A33 2.13685 0.00006 -0.00013 0.00023 0.00010 2.13695 A34 1.89400 0.00002 0.00025 0.00000 0.00025 1.89425 A35 1.84878 -0.00004 -0.00024 -0.00001 -0.00025 1.84853 A36 2.01822 0.00006 -0.00008 0.00034 0.00026 2.01848 D1 -3.09924 0.00002 0.00357 0.00047 0.00404 -3.09520 D2 -1.03208 0.00002 0.00360 0.00049 0.00410 -1.02798 D3 1.10490 0.00001 0.00349 0.00045 0.00394 1.10885 D4 -0.00147 0.00000 0.00000 0.00010 0.00011 -0.00136 D5 -3.13162 0.00000 -0.00004 -0.00000 -0.00005 -3.13167 D6 3.13535 0.00000 0.00001 0.00006 0.00008 3.13543 D7 0.00520 -0.00000 -0.00003 -0.00004 -0.00008 0.00512 D8 -0.00812 -0.00000 0.00006 -0.00020 -0.00014 -0.00826 D9 3.12844 0.00000 0.00008 -0.00005 0.00002 3.12846 D10 3.13828 -0.00000 0.00005 -0.00016 -0.00011 3.13817 D11 -0.00835 0.00000 0.00007 -0.00001 0.00005 -0.00830 D12 0.01167 -0.00000 -0.00011 0.00003 -0.00008 0.01159 D13 -3.12046 -0.00000 -0.00004 -0.00024 -0.00027 -3.12073 D14 -3.14130 0.00000 -0.00006 0.00014 0.00008 -3.14122 D15 0.00976 -0.00000 0.00001 -0.00013 -0.00012 0.00964 D16 0.00760 0.00000 -0.00003 0.00017 0.00014 0.00774 D17 -3.12893 -0.00000 -0.00004 0.00002 -0.00002 -3.12895 D18 -3.12934 0.00000 0.00014 0.00012 0.00025 -3.12908 D19 0.01732 -0.00000 0.00012 -0.00004 0.00009 0.01741 D20 0.00250 -0.00000 -0.00008 -0.00004 -0.00011 0.00238 D21 3.08479 0.00000 0.00002 0.00006 0.00008 3.08487 D22 3.13958 -0.00000 -0.00024 0.00002 -0.00022 3.13936 D23 -0.06132 0.00000 -0.00014 0.00011 -0.00002 -0.06134 D24 2.00434 0.00001 0.00283 -0.00031 0.00252 2.00686 D25 -1.14243 0.00001 0.00284 -0.00015 0.00269 -1.13974 D26 -2.19226 -0.00001 0.00252 -0.00053 0.00199 -2.19027 D27 0.94416 -0.00000 0.00253 -0.00037 0.00216 0.94632 D28 -0.14433 0.00001 0.00246 -0.00014 0.00233 -0.14200 D29 2.99209 0.00002 0.00248 0.00002 0.00250 2.99458 D30 -2.75350 -0.00000 0.00561 0.00084 0.00645 -2.74705 D31 0.42357 0.00000 0.00604 0.00055 0.00658 0.43015 D32 1.39403 0.00000 0.00590 0.00098 0.00688 1.40091 D33 -1.71209 0.00001 0.00633 0.00069 0.00702 -1.70507 D34 -0.57777 0.00000 0.00590 0.00073 0.00663 -0.57114 D35 2.59929 0.00001 0.00633 0.00044 0.00677 2.60607 D36 -0.01212 0.00000 0.00015 -0.00007 0.00008 -0.01204 D37 -3.09279 -0.00000 0.00003 -0.00016 -0.00013 -3.09292 D38 3.12050 0.00000 0.00008 0.00019 0.00027 3.12076 D39 0.03983 0.00000 -0.00004 0.00009 0.00006 0.03988 D40 0.00186 -0.00000 0.00006 0.00006 0.00013 0.00199 D41 -3.13041 -0.00000 0.00014 -0.00020 -0.00006 -3.13047 D42 1.99348 -0.00000 -0.00071 0.00076 0.00005 1.99353 D43 -1.20869 -0.00000 -0.00061 0.00086 0.00025 -1.20844 D44 -3.09378 -0.00000 0.00030 -0.00029 0.00001 -3.09378 D45 0.01415 -0.00001 -0.00011 -0.00002 -0.00013 0.01402 Item Value Threshold Converged? Maximum Force 0.000288 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.018374 0.010000 NO RMS Displacement 0.003073 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994834 0.000000 3 C 4.366859 1.396534 0.000000 4 C 3.396936 2.402640 2.776448 0.000000 5 C 5.858313 2.525718 3.813614 2.535878 0.000000 6 C 4.620522 1.395885 2.427563 1.401729 1.510924 7 C 3.076005 2.423489 1.394365 2.419387 4.329837 8 C 2.373551 2.793814 2.419796 1.391396 3.822715 9 C 6.092101 3.592726 4.783368 3.190435 1.521851 10 O 3.026088 3.694636 2.428876 3.651963 5.698505 11 O 7.446021 4.553337 5.851903 4.501219 2.371959 12 O 5.448647 4.033473 4.987400 3.114435 2.445776 13 O 1.430514 4.165857 3.686640 2.381179 4.915075 14 H 1.092477 5.991539 5.375313 4.207299 6.683885 15 H 1.097974 4.981343 4.553473 3.349191 5.591210 16 H 1.094514 5.055767 4.169260 3.937965 6.346384 17 H 6.055597 1.087129 2.148220 3.393933 2.732602 18 H 5.123543 2.158243 1.088989 3.865427 4.682913 19 H 3.542472 3.396545 3.861081 1.085041 2.761070 20 H 6.158869 3.280876 4.472149 2.818798 1.100332 21 H 6.740033 2.627959 4.020245 3.437838 1.094259 22 H 3.940778 3.836759 2.449691 4.330736 6.103382 23 H 7.709824 5.292015 6.521005 5.038884 3.203534 6 7 8 9 10 6 C 0.000000 7 C 2.818984 0.000000 8 C 2.437862 1.409846 0.000000 9 C 2.551101 5.160009 4.487923 0.000000 10 O 4.187824 1.369787 2.379413 6.489716 0.000000 11 O 3.694002 6.395992 5.810769 1.358284 7.741343 12 O 2.943073 5.100843 4.274491 1.209289 6.333527 13 O 3.676799 2.428928 1.373455 5.411329 2.766486 14 H 5.521292 4.039977 3.262000 6.880038 3.845561 15 H 4.495205 3.457475 2.664867 5.563751 3.667550 16 H 4.981813 2.879725 2.708399 6.671934 2.413592 17 H 2.155953 3.401282 3.880874 3.796030 4.572624 18 H 3.411833 2.150068 3.406546 5.663858 2.682604 19 H 2.168535 3.389070 2.123805 3.094803 4.501650 20 H 2.162564 4.826978 4.144428 2.105988 6.161549 21 H 2.162139 4.831757 4.596065 2.134886 6.184770 22 H 4.612578 1.913476 3.185272 6.958864 0.969834 23 H 4.397731 6.973906 6.315091 1.877345 8.284159 11 12 13 14 15 11 O 0.000000 12 O 2.251535 0.000000 13 O 6.760059 4.994359 0.000000 14 H 8.226426 6.183134 2.024388 0.000000 15 H 6.886937 4.768273 2.089229 1.786919 0.000000 16 H 8.014076 6.093809 2.096161 1.786479 1.792233 17 H 4.472578 4.450417 5.252878 7.066615 5.994109 18 H 6.629113 5.920520 4.572940 6.124644 5.357520 19 H 4.387214 2.839774 2.569580 4.150435 3.387253 20 H 2.752790 2.967789 5.066297 6.860654 5.985260 21 H 2.444924 3.232878 5.796599 7.619032 6.497440 22 H 8.140927 6.895515 3.724932 4.762285 4.512856 23 H 0.975989 2.276042 7.162469 8.449187 7.037436 16 17 18 19 20 16 H 0.000000 17 H 6.068633 0.000000 18 H 4.727423 2.472244 0.000000 19 H 4.324225 4.306984 4.950040 0.000000 20 H 6.756428 3.546629 5.378011 2.759446 0.000000 21 H 7.117969 2.379278 4.697515 3.813655 1.750129 22 H 3.219186 4.541941 2.282997 5.269797 6.638615 23 H 8.316735 5.267124 7.312140 4.810433 3.567903 21 22 23 21 H 0.000000 22 H 6.439435 0.000000 23 H 3.387416 8.720813 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856014 -2.065400 -0.412705 2 6 0 -0.232857 1.847459 -0.101611 3 6 0 1.136363 1.948225 -0.357328 4 6 0 0.077003 -0.417779 0.636875 5 6 0 -2.259174 0.566928 0.694334 6 6 0 -0.779952 0.666554 0.403013 7 6 0 1.984336 0.869060 -0.111162 8 6 0 1.443154 -0.333800 0.386750 9 6 0 -3.008385 -0.432617 -0.174934 10 8 0 3.336947 0.920822 -0.321116 11 8 0 -4.331942 -0.131315 -0.223426 12 8 0 -2.542159 -1.398593 -0.733417 13 8 0 2.242436 -1.406255 0.698789 14 1 0 3.407536 -2.910100 0.006594 15 1 0 2.095915 -2.438619 -1.111634 16 1 0 3.548111 -1.402218 -0.941054 17 1 0 -0.873607 2.703932 -0.295882 18 1 0 1.551739 2.878379 -0.742263 19 1 0 -0.306843 -1.358535 1.017605 20 1 0 -2.433036 0.248308 1.733075 21 1 0 -2.747899 1.541046 0.596131 22 1 0 3.564031 1.803887 -0.651580 23 1 0 -4.747228 -0.835137 -0.757024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583758 0.4384868 0.3647018 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4106252224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -649.861139948 A.U. after 9 cycles Convg = 0.4739D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000096581 RMS 0.000016577 Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 1.89D-02 DXMaxT set to 2.81D-01 Eigenvalues --- 0.00037 0.00156 0.00377 0.00595 0.01592 Eigenvalues --- 0.01932 0.01959 0.01999 0.02007 0.02078 Eigenvalues --- 0.02146 0.02425 0.02535 0.03563 0.03988 Eigenvalues --- 0.04571 0.05384 0.06647 0.10476 0.10609 Eigenvalues --- 0.11086 0.14014 0.15103 0.15534 0.15974 Eigenvalues --- 0.16006 0.16027 0.16073 0.16294 0.17500 Eigenvalues --- 0.20724 0.21967 0.22914 0.23465 0.23974 Eigenvalues --- 0.24544 0.24954 0.26477 0.26871 0.27665 Eigenvalues --- 0.33082 0.34353 0.34392 0.34468 0.34544 Eigenvalues --- 0.34926 0.36328 0.39189 0.40328 0.41679 Eigenvalues --- 0.42855 0.43723 0.43791 0.44194 0.44563 Eigenvalues --- 0.44817 0.47270 0.49782 0.63526 0.70240 Eigenvalues --- 0.76971 0.79487 0.982941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.049 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.24721 0.18840 -0.17148 -0.91402 0.65793 DIIS coeff's: 0.15915 -0.13552 -0.10116 0.23569 -0.14390 DIIS coeff's: -0.12034 0.09922 -0.01154 0.01036 Cosine: 0.908 > 0.500 Length: 1.188 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00065104 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70328 -0.00006 -0.00012 -0.00005 -0.00017 2.70311 R2 2.06448 0.00000 0.00001 -0.00001 0.00001 2.06449 R3 2.07487 0.00000 0.00001 0.00001 0.00002 2.07489 R4 2.06833 0.00000 0.00001 0.00001 0.00002 2.06835 R5 2.63907 -0.00000 -0.00001 0.00001 0.00000 2.63907 R6 2.63784 -0.00000 -0.00002 0.00000 -0.00002 2.63782 R7 2.05438 0.00000 0.00001 -0.00000 0.00001 2.05439 R8 2.63497 -0.00000 0.00001 -0.00001 -0.00000 2.63496 R9 2.05789 0.00000 0.00003 -0.00001 0.00002 2.05791 R10 2.64888 0.00001 0.00004 -0.00002 0.00002 2.64891 R11 2.62936 0.00000 -0.00001 -0.00000 -0.00001 2.62935 R12 2.05043 -0.00000 -0.00001 0.00001 0.00001 2.05044 R13 2.85523 0.00001 -0.00003 0.00002 -0.00002 2.85522 R14 2.87588 0.00003 0.00012 0.00000 0.00012 2.87601 R15 2.07933 0.00000 -0.00003 0.00001 -0.00002 2.07931 R16 2.06785 -0.00000 -0.00001 -0.00001 -0.00002 2.06783 R17 2.66422 0.00002 0.00008 -0.00000 0.00008 2.66430 R18 2.58852 -0.00004 -0.00019 0.00003 -0.00017 2.58836 R19 2.59545 -0.00005 -0.00012 -0.00001 -0.00013 2.59532 R20 2.56679 0.00010 0.00019 0.00005 0.00023 2.56702 R21 2.28523 -0.00002 -0.00004 -0.00001 -0.00005 2.28518 R22 1.83272 0.00003 0.00008 -0.00001 0.00007 1.83279 R23 1.84435 0.00005 0.00011 -0.00001 0.00010 1.84446 A1 1.84896 0.00000 0.00001 0.00002 0.00003 1.84899 A2 1.93296 0.00000 0.00003 0.00002 0.00004 1.93300 A3 1.94669 0.00001 0.00007 0.00001 0.00008 1.94677 A4 1.90814 -0.00000 -0.00002 -0.00003 -0.00004 1.90809 A5 1.91191 -0.00001 -0.00004 -0.00000 -0.00005 1.91187 A6 1.91391 -0.00001 -0.00005 -0.00001 -0.00006 1.91385 A7 2.10773 0.00001 0.00000 0.00001 0.00001 2.10774 A8 2.08094 -0.00000 -0.00003 0.00000 -0.00002 2.08092 A9 2.09450 -0.00000 0.00002 -0.00001 0.00001 2.09451 A10 2.10375 0.00000 0.00004 -0.00002 0.00002 2.10377 A11 2.09477 -0.00000 -0.00002 0.00000 -0.00002 2.09475 A12 2.08461 0.00000 -0.00002 0.00002 -0.00000 2.08461 A13 2.12185 -0.00000 0.00004 -0.00002 0.00002 2.12186 A14 2.10944 0.00000 -0.00003 0.00000 -0.00002 2.10941 A15 2.05189 -0.00000 -0.00001 0.00002 0.00001 2.05190 A16 1.99890 0.00003 -0.00000 -0.00004 -0.00004 1.99886 A17 1.93457 -0.00001 -0.00004 0.00003 -0.00001 1.93456 A18 1.94041 -0.00000 0.00006 -0.00004 0.00003 1.94044 A19 1.84548 -0.00001 -0.00002 0.00001 -0.00001 1.84548 A20 1.88972 -0.00002 -0.00009 0.00003 -0.00006 1.88967 A21 1.84619 0.00000 0.00009 0.00001 0.00010 1.84629 A22 2.06591 -0.00000 -0.00002 0.00001 -0.00001 2.06590 A23 2.10505 -0.00003 0.00000 -0.00002 -0.00001 2.10503 A24 2.11222 0.00003 0.00002 0.00001 0.00003 2.11224 A25 2.08200 -0.00000 -0.00004 0.00001 -0.00003 2.08197 A26 2.14624 0.00000 0.00006 -0.00001 0.00005 2.14629 A27 2.05490 0.00000 -0.00002 0.00000 -0.00002 2.05489 A28 2.08504 -0.00000 -0.00002 0.00001 -0.00001 2.08504 A29 2.07535 -0.00000 0.00002 -0.00001 0.00001 2.07537 A30 2.12123 0.00000 -0.00000 -0.00001 -0.00001 2.12121 A31 1.93308 -0.00002 -0.00009 0.00001 -0.00009 1.93300 A32 2.21259 0.00003 0.00007 0.00000 0.00008 2.21267 A33 2.13695 -0.00001 0.00002 -0.00001 0.00001 2.13695 A34 1.89425 0.00001 0.00010 -0.00001 0.00009 1.89435 A35 1.84853 -0.00000 -0.00002 -0.00003 -0.00005 1.84848 A36 2.01848 0.00003 0.00019 0.00001 0.00020 2.01868 D1 -3.09520 0.00000 0.00009 0.00003 0.00011 -3.09509 D2 -1.02798 0.00000 0.00009 0.00001 0.00010 -1.02788 D3 1.10885 0.00000 0.00009 0.00002 0.00011 1.10895 D4 -0.00136 -0.00000 -0.00006 0.00002 -0.00003 -0.00140 D5 -3.13167 0.00000 0.00002 0.00004 0.00006 -3.13161 D6 3.13543 -0.00000 0.00003 -0.00008 -0.00004 3.13538 D7 0.00512 0.00000 0.00011 -0.00006 0.00005 0.00517 D8 -0.00826 0.00000 0.00003 0.00001 0.00004 -0.00822 D9 3.12846 -0.00000 0.00005 -0.00002 0.00003 3.12849 D10 3.13817 0.00000 -0.00006 0.00011 0.00005 3.13822 D11 -0.00830 -0.00000 -0.00004 0.00008 0.00004 -0.00826 D12 0.01159 0.00000 0.00006 -0.00003 0.00003 0.01162 D13 -3.12073 0.00000 0.00017 -0.00000 0.00017 -3.12056 D14 -3.14122 -0.00000 -0.00001 -0.00005 -0.00006 -3.14129 D15 0.00964 0.00000 0.00010 -0.00002 0.00008 0.00972 D16 0.00774 -0.00000 -0.00001 -0.00003 -0.00004 0.00770 D17 -3.12895 0.00000 -0.00003 0.00000 -0.00003 -3.12899 D18 -3.12908 -0.00000 0.00002 -0.00008 -0.00005 -3.12914 D19 0.01741 0.00000 -0.00000 -0.00004 -0.00004 0.01736 D20 0.00238 0.00000 0.00002 0.00002 0.00004 0.00242 D21 3.08487 -0.00000 -0.00005 -0.00001 -0.00006 3.08480 D22 3.13936 0.00000 -0.00001 0.00006 0.00005 3.13941 D23 -0.06134 -0.00000 -0.00008 0.00003 -0.00005 -0.06140 D24 2.00686 -0.00000 -0.00095 -0.00004 -0.00099 2.00587 D25 -1.13974 -0.00001 -0.00093 -0.00007 -0.00100 -1.14074 D26 -2.19027 0.00000 -0.00101 -0.00003 -0.00104 -2.19131 D27 0.94632 -0.00000 -0.00098 -0.00007 -0.00105 0.94527 D28 -0.14200 -0.00000 -0.00088 -0.00002 -0.00090 -0.14291 D29 2.99458 -0.00000 -0.00086 -0.00005 -0.00091 2.99367 D30 -2.74705 -0.00001 0.00046 0.00000 0.00047 -2.74658 D31 0.43015 0.00000 0.00053 0.00007 0.00059 0.43075 D32 1.40091 -0.00001 0.00053 -0.00001 0.00052 1.40143 D33 -1.70507 0.00000 0.00059 0.00005 0.00064 -1.70443 D34 -0.57114 -0.00000 0.00047 -0.00005 0.00043 -0.57071 D35 2.60607 0.00001 0.00054 0.00002 0.00056 2.60662 D36 -0.01204 -0.00000 -0.00004 0.00001 -0.00003 -0.01207 D37 -3.09292 0.00000 0.00003 0.00005 0.00007 -3.09285 D38 3.12076 -0.00000 -0.00015 -0.00002 -0.00017 3.12060 D39 0.03988 -0.00000 -0.00008 0.00002 -0.00006 0.03982 D40 0.00199 -0.00000 -0.00009 -0.00004 -0.00012 0.00186 D41 -3.13047 0.00000 0.00003 -0.00001 0.00002 -3.13045 D42 1.99353 -0.00000 0.00010 0.00002 0.00013 1.99366 D43 -1.20844 -0.00000 0.00003 -0.00001 0.00002 -1.20842 D44 -3.09378 0.00001 -0.00002 0.00005 0.00003 -3.09375 D45 0.01402 -0.00000 -0.00008 -0.00001 -0.00009 0.01393 Item Value Threshold Converged? Maximum Force 0.000097 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.002981 0.010000 YES RMS Displacement 0.000651 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,13) 1.4305 -DE/DX = -0.0001 ! ! R2 R(1,14) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,15) 1.098 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3959 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0871 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,18) 1.089 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4017 -DE/DX = 0.0 ! ! R11 R(4,8) 1.3914 -DE/DX = 0.0 ! ! R12 R(4,19) 1.085 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5109 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5219 -DE/DX = 0.0 ! ! R15 R(5,20) 1.1003 -DE/DX = 0.0 ! ! R16 R(5,21) 1.0943 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4098 -DE/DX = 0.0 ! ! R18 R(7,10) 1.3698 -DE/DX = 0.0 ! ! R19 R(8,13) 1.3735 -DE/DX = 0.0 ! ! R20 R(9,11) 1.3583 -DE/DX = 0.0001 ! ! R21 R(9,12) 1.2093 -DE/DX = 0.0 ! ! R22 R(10,22) 0.9698 -DE/DX = 0.0 ! ! R23 R(11,23) 0.976 -DE/DX = 0.0 ! ! A1 A(13,1,14) 105.9378 -DE/DX = 0.0 ! ! A2 A(13,1,15) 110.7503 -DE/DX = 0.0 ! ! A3 A(13,1,16) 111.537 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3283 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5445 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.6591 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.7642 -DE/DX = 0.0 ! ! A8 A(3,2,17) 119.229 -DE/DX = 0.0 ! ! A9 A(6,2,17) 120.0062 -DE/DX = 0.0 ! ! A10 A(2,3,7) 120.5359 -DE/DX = 0.0 ! ! A11 A(2,3,18) 120.0216 -DE/DX = 0.0 ! ! A12 A(7,3,18) 119.4394 -DE/DX = 0.0 ! ! A13 A(6,4,8) 121.5728 -DE/DX = 0.0 ! ! A14 A(6,4,19) 120.8618 -DE/DX = 0.0 ! ! A15 A(8,4,19) 117.5648 -DE/DX = 0.0 ! ! A16 A(6,5,9) 114.5287 -DE/DX = 0.0 ! ! A17 A(6,5,20) 110.8427 -DE/DX = 0.0 ! ! A18 A(6,5,21) 111.1772 -DE/DX = 0.0 ! ! A19 A(9,5,20) 105.7384 -DE/DX = 0.0 ! ! A20 A(9,5,21) 108.2732 -DE/DX = 0.0 ! ! A21 A(20,5,21) 105.7788 -DE/DX = 0.0 ! ! A22 A(2,6,4) 118.3681 -DE/DX = 0.0 ! ! A23 A(2,6,5) 120.6103 -DE/DX = 0.0 ! ! A24 A(4,6,5) 121.0211 -DE/DX = 0.0 ! ! A25 A(3,7,8) 119.2899 -DE/DX = 0.0 ! ! A26 A(3,7,10) 122.9708 -DE/DX = 0.0 ! ! A27 A(8,7,10) 117.7373 -DE/DX = 0.0 ! ! A28 A(4,8,7) 119.464 -DE/DX = 0.0 ! ! A29 A(4,8,13) 118.9091 -DE/DX = 0.0 ! ! A30 A(7,8,13) 121.5374 -DE/DX = 0.0 ! ! A31 A(5,9,11) 110.7575 -DE/DX = 0.0 ! ! A32 A(5,9,12) 126.7723 -DE/DX = 0.0 ! ! A33 A(11,9,12) 122.438 -DE/DX = 0.0 ! ! A34 A(7,10,22) 108.5327 -DE/DX = 0.0 ! ! A35 A(9,11,23) 105.9129 -DE/DX = 0.0 ! ! A36 A(1,13,8) 115.6504 -DE/DX = 0.0 ! ! D1 D(14,1,13,8) -177.342 -DE/DX = 0.0 ! ! D2 D(15,1,13,8) -58.8991 -DE/DX = 0.0 ! ! D3 D(16,1,13,8) 63.5321 -DE/DX = 0.0 ! ! D4 D(6,2,3,7) -0.0782 -DE/DX = 0.0 ! ! D5 D(6,2,3,18) -179.4313 -DE/DX = 0.0 ! ! D6 D(17,2,3,7) 179.6467 -DE/DX = 0.0 ! ! D7 D(17,2,3,18) 0.2936 -DE/DX = 0.0 ! ! D8 D(3,2,6,4) -0.4732 -DE/DX = 0.0 ! ! D9 D(3,2,6,5) 179.2474 -DE/DX = 0.0 ! ! D10 D(17,2,6,4) 179.8041 -DE/DX = 0.0 ! ! D11 D(17,2,6,5) -0.4753 -DE/DX = 0.0 ! ! D12 D(2,3,7,8) 0.6643 -DE/DX = 0.0 ! ! D13 D(2,3,7,10) -178.8044 -DE/DX = 0.0 ! ! D14 D(18,3,7,8) -179.9788 -DE/DX = 0.0 ! ! D15 D(18,3,7,10) 0.5524 -DE/DX = 0.0 ! ! D16 D(8,4,6,2) 0.4435 -DE/DX = 0.0 ! ! D17 D(8,4,6,5) -179.2759 -DE/DX = 0.0 ! ! D18 D(19,4,6,2) -179.2832 -DE/DX = 0.0 ! ! D19 D(19,4,6,5) 0.9973 -DE/DX = 0.0 ! ! D20 D(6,4,8,7) 0.1365 -DE/DX = 0.0 ! ! D21 D(6,4,8,13) 176.7499 -DE/DX = 0.0 ! ! D22 D(19,4,8,7) 179.8719 -DE/DX = 0.0 ! ! D23 D(19,4,8,13) -3.5147 -DE/DX = 0.0 ! ! D24 D(9,5,6,2) 114.9845 -DE/DX = 0.0 ! ! D25 D(9,5,6,4) -65.3024 -DE/DX = 0.0 ! ! D26 D(20,5,6,2) -125.4932 -DE/DX = 0.0 ! ! D27 D(20,5,6,4) 54.22 -DE/DX = 0.0 ! ! D28 D(21,5,6,2) -8.1361 -DE/DX = 0.0 ! ! D29 D(21,5,6,4) 171.577 -DE/DX = 0.0 ! ! D30 D(6,5,9,11) -157.3943 -DE/DX = 0.0 ! ! D31 D(6,5,9,12) 24.6459 -DE/DX = 0.0 ! ! D32 D(20,5,9,11) 80.2664 -DE/DX = 0.0 ! ! D33 D(20,5,9,12) -97.6933 -DE/DX = 0.0 ! ! D34 D(21,5,9,11) -32.7237 -DE/DX = 0.0 ! ! D35 D(21,5,9,12) 149.3165 -DE/DX = 0.0 ! ! D36 D(3,7,8,4) -0.6899 -DE/DX = 0.0 ! ! D37 D(3,7,8,13) -177.2114 -DE/DX = 0.0 ! ! D38 D(10,7,8,4) 178.8066 -DE/DX = 0.0 ! ! D39 D(10,7,8,13) 2.2851 -DE/DX = 0.0 ! ! D40 D(3,7,10,22) 0.1137 -DE/DX = 0.0 ! ! D41 D(8,7,10,22) -179.3628 -DE/DX = 0.0 ! ! D42 D(4,8,13,1) 114.221 -DE/DX = 0.0 ! ! D43 D(7,8,13,1) -69.2387 -DE/DX = 0.0 ! ! D44 D(5,9,11,23) -177.2605 -DE/DX = 0.0 ! ! D45 D(12,9,11,23) 0.8032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994834 0.000000 3 C 4.366859 1.396534 0.000000 4 C 3.396936 2.402640 2.776448 0.000000 5 C 5.858313 2.525718 3.813614 2.535878 0.000000 6 C 4.620522 1.395885 2.427563 1.401729 1.510924 7 C 3.076005 2.423489 1.394365 2.419387 4.329837 8 C 2.373551 2.793814 2.419796 1.391396 3.822715 9 C 6.092101 3.592726 4.783368 3.190435 1.521851 10 O 3.026088 3.694636 2.428876 3.651963 5.698505 11 O 7.446021 4.553337 5.851903 4.501219 2.371959 12 O 5.448647 4.033473 4.987400 3.114435 2.445776 13 O 1.430514 4.165857 3.686640 2.381179 4.915075 14 H 1.092477 5.991539 5.375313 4.207299 6.683885 15 H 1.097974 4.981343 4.553473 3.349191 5.591210 16 H 1.094514 5.055767 4.169260 3.937965 6.346384 17 H 6.055597 1.087129 2.148220 3.393933 2.732602 18 H 5.123543 2.158243 1.088989 3.865427 4.682913 19 H 3.542472 3.396545 3.861081 1.085041 2.761070 20 H 6.158869 3.280876 4.472149 2.818798 1.100332 21 H 6.740033 2.627959 4.020245 3.437838 1.094259 22 H 3.940778 3.836759 2.449691 4.330736 6.103382 23 H 7.709824 5.292015 6.521005 5.038884 3.203534 6 7 8 9 10 6 C 0.000000 7 C 2.818984 0.000000 8 C 2.437862 1.409846 0.000000 9 C 2.551101 5.160009 4.487923 0.000000 10 O 4.187824 1.369787 2.379413 6.489716 0.000000 11 O 3.694002 6.395992 5.810769 1.358284 7.741343 12 O 2.943073 5.100843 4.274491 1.209289 6.333527 13 O 3.676799 2.428928 1.373455 5.411329 2.766486 14 H 5.521292 4.039977 3.262000 6.880038 3.845561 15 H 4.495205 3.457475 2.664867 5.563751 3.667550 16 H 4.981813 2.879725 2.708399 6.671934 2.413592 17 H 2.155953 3.401282 3.880874 3.796030 4.572624 18 H 3.411833 2.150068 3.406546 5.663858 2.682604 19 H 2.168535 3.389070 2.123805 3.094803 4.501650 20 H 2.162564 4.826978 4.144428 2.105988 6.161549 21 H 2.162139 4.831757 4.596065 2.134886 6.184770 22 H 4.612578 1.913476 3.185272 6.958864 0.969834 23 H 4.397731 6.973906 6.315091 1.877345 8.284159 11 12 13 14 15 11 O 0.000000 12 O 2.251535 0.000000 13 O 6.760059 4.994359 0.000000 14 H 8.226426 6.183134 2.024388 0.000000 15 H 6.886937 4.768273 2.089229 1.786919 0.000000 16 H 8.014076 6.093809 2.096161 1.786479 1.792233 17 H 4.472578 4.450417 5.252878 7.066615 5.994109 18 H 6.629113 5.920520 4.572940 6.124644 5.357520 19 H 4.387214 2.839774 2.569580 4.150435 3.387253 20 H 2.752790 2.967789 5.066297 6.860654 5.985260 21 H 2.444924 3.232878 5.796599 7.619032 6.497440 22 H 8.140927 6.895515 3.724932 4.762285 4.512856 23 H 0.975989 2.276042 7.162469 8.449187 7.037436 16 17 18 19 20 16 H 0.000000 17 H 6.068633 0.000000 18 H 4.727423 2.472244 0.000000 19 H 4.324225 4.306984 4.950040 0.000000 20 H 6.756428 3.546629 5.378011 2.759446 0.000000 21 H 7.117969 2.379278 4.697515 3.813655 1.750129 22 H 3.219186 4.541941 2.282997 5.269797 6.638615 23 H 8.316735 5.267124 7.312140 4.810433 3.567903 21 22 23 21 H 0.000000 22 H 6.439435 0.000000 23 H 3.387416 8.720813 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856014 -2.065400 -0.412705 2 6 0 -0.232857 1.847459 -0.101611 3 6 0 1.136363 1.948225 -0.357328 4 6 0 0.077003 -0.417779 0.636875 5 6 0 -2.259174 0.566928 0.694334 6 6 0 -0.779952 0.666554 0.403013 7 6 0 1.984336 0.869060 -0.111162 8 6 0 1.443154 -0.333800 0.386750 9 6 0 -3.008385 -0.432617 -0.174934 10 8 0 3.336947 0.920822 -0.321116 11 8 0 -4.331942 -0.131315 -0.223426 12 8 0 -2.542159 -1.398593 -0.733417 13 8 0 2.242436 -1.406255 0.698789 14 1 0 3.407536 -2.910100 0.006594 15 1 0 2.095915 -2.438619 -1.111634 16 1 0 3.548111 -1.402218 -0.941054 17 1 0 -0.873607 2.703932 -0.295882 18 1 0 1.551739 2.878379 -0.742263 19 1 0 -0.306843 -1.358535 1.017605 20 1 0 -2.433036 0.248308 1.733075 21 1 0 -2.747899 1.541046 0.596131 22 1 0 3.564031 1.803887 -0.651580 23 1 0 -4.747228 -0.835137 -0.757024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583758 0.4384868 0.3647018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19732 -19.18281 -19.15436 -19.14007 -10.32282 Alpha occ. eigenvalues -- -10.24854 -10.23505 -10.22158 -10.20776 -10.19490 Alpha occ. eigenvalues -- -10.19157 -10.19011 -10.18271 -1.10541 -1.06552 Alpha occ. eigenvalues -- -1.03579 -1.01516 -0.85250 -0.78413 -0.74805 Alpha occ. eigenvalues -- -0.71457 -0.67970 -0.63346 -0.61011 -0.57226 Alpha occ. eigenvalues -- -0.54396 -0.50370 -0.49603 -0.48337 -0.47757 Alpha occ. eigenvalues -- -0.46284 -0.45045 -0.44707 -0.43096 -0.42502 Alpha occ. eigenvalues -- -0.40261 -0.39868 -0.39484 -0.38273 -0.36283 Alpha occ. eigenvalues -- -0.35770 -0.33751 -0.32042 -0.31871 -0.27746 Alpha occ. eigenvalues -- -0.26980 -0.23760 -0.21355 Alpha virt. eigenvalues -- 0.00027 0.01086 0.01441 0.06205 0.07621 Alpha virt. eigenvalues -- 0.09054 0.11921 0.13474 0.13866 0.15780 Alpha virt. eigenvalues -- 0.16385 0.17241 0.17786 0.18514 0.19684 Alpha virt. eigenvalues -- 0.23747 0.23904 0.24944 0.28148 0.30493 Alpha virt. eigenvalues -- 0.33004 0.34437 0.34947 0.38270 0.38911 Alpha virt. eigenvalues -- 0.48943 0.49974 0.51840 0.52162 0.53245 Alpha virt. eigenvalues -- 0.53475 0.54460 0.56794 0.57398 0.58718 Alpha virt. eigenvalues -- 0.59084 0.59990 0.60852 0.62085 0.64760 Alpha virt. eigenvalues -- 0.65250 0.65963 0.67503 0.68415 0.70594 Alpha virt. eigenvalues -- 0.72929 0.74592 0.76292 0.78182 0.79822 Alpha virt. eigenvalues -- 0.80457 0.82451 0.84832 0.85148 0.86437 Alpha virt. eigenvalues -- 0.86863 0.88091 0.88573 0.88894 0.89607 Alpha virt. eigenvalues -- 0.91885 0.93444 0.94162 0.94980 0.96437 Alpha virt. eigenvalues -- 0.97258 0.99237 1.01761 1.03396 1.06713 Alpha virt. eigenvalues -- 1.07583 1.08596 1.10699 1.12958 1.17519 Alpha virt. eigenvalues -- 1.18538 1.19018 1.22222 1.23689 1.25027 Alpha virt. eigenvalues -- 1.31844 1.34615 1.37284 1.38989 1.39512 Alpha virt. eigenvalues -- 1.40560 1.42394 1.45194 1.47542 1.49537 Alpha virt. eigenvalues -- 1.51016 1.53942 1.58270 1.62193 1.65900 Alpha virt. eigenvalues -- 1.71790 1.72679 1.73303 1.75537 1.76222 Alpha virt. eigenvalues -- 1.77481 1.78714 1.80450 1.81771 1.83992 Alpha virt. eigenvalues -- 1.87347 1.88760 1.89863 1.90883 1.93615 Alpha virt. eigenvalues -- 1.94783 1.97248 1.97866 1.99767 2.01695 Alpha virt. eigenvalues -- 2.04506 2.06759 2.09244 2.09437 2.12646 Alpha virt. eigenvalues -- 2.17081 2.21891 2.23264 2.25113 2.28317 Alpha virt. eigenvalues -- 2.29408 2.31035 2.33615 2.34932 2.37928 Alpha virt. eigenvalues -- 2.40695 2.43378 2.44881 2.46749 2.47002 Alpha virt. eigenvalues -- 2.54802 2.56683 2.60157 2.64095 2.66495 Alpha virt. eigenvalues -- 2.68333 2.70485 2.76587 2.78640 2.81639 Alpha virt. eigenvalues -- 2.83675 2.88068 2.91596 2.94493 3.00346 Alpha virt. eigenvalues -- 3.06303 3.10678 3.21196 3.42833 3.81756 Alpha virt. eigenvalues -- 3.86711 4.07835 4.10931 4.12244 4.19935 Alpha virt. eigenvalues -- 4.21220 4.25765 4.31790 4.37975 4.50010 Alpha virt. eigenvalues -- 4.56143 4.92637 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.214188 2 C -0.189488 3 C -0.199707 4 C -0.207462 5 C -0.457462 6 C 0.179069 7 C 0.315599 8 C 0.327710 9 C 0.578568 10 O -0.640696 11 O -0.564225 12 O -0.450518 13 O -0.521292 14 H 0.157756 15 H 0.145204 16 H 0.164648 17 H 0.123999 18 H 0.119190 19 H 0.142768 20 H 0.193276 21 H 0.179962 22 H 0.408934 23 H 0.408354 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253420 2 C -0.065488 3 C -0.080517 4 C -0.064694 5 C -0.084224 6 C 0.179069 7 C 0.315599 8 C 0.327710 9 C 0.578568 10 O -0.231762 11 O -0.155872 12 O -0.450518 13 O -0.521292 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 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2938.0908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4944 Y= 2.1199 Z= -1.0642 Tot= 2.4230 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H10O4\MILO\16-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\homovanillic_acid_7908\\0,1\C,2.61016 19587,2.2682543556,0.7969302205\C,0.0168666122,-1.7512875525,-0.640591 9364\C,1.4109077144,-1.6700376272,-0.6594691161\C,-0.1140437865,0.6366 366197,-0.4095939362\C,-2.2720868004,-0.6907140831,-0.5175996298\C,-0. 7638677994,-0.6003918319,-0.5206482944\C,2.0499650357,-0.4347186203,-0 .5602441315\C,1.2738033913,0.7345686815,-0.4260566154\C,-2.927506663,- 0.27101305,0.7901877186\O,3.4121004869,-0.2949722614,-0.597333557\O,-4 .1630684104,-0.8227310228,0.9082157794\O,-2.4693393038,0.4777747844,1. 6219207098\O,1.8521387424,1.9795229517,-0.3813759951\H,2.952281672,3.3 000672222,0.6882008594\H,1.9817432448,2.1863298695,1.6935484007\H,3.47 47942971,1.6038262237,0.8913105868\H,-0.4593295987,-2.7249046334,-0.72 51871386\H,2.0080666652,-2.5748091358,-0.7628487\H,-0.6810096172,1.555 5806068,-0.3027948365\H,-2.7049023009,-0.0386901673,-1.2910756275\H,-2 .6079374292,-1.7035213429,-0.7601455652\H,3.8093837308,-1.1735296484,- 0.7016436518\H,-4.5329407627,-0.4748859592,1.741734499\\Version=IA64L- G03RevC.02\State=1-A\HF=-649.8611399\RMSD=4.739e-09\RMSF=2.793e-05\Dip ole=0.0022849,-0.9514823,0.058768\PG=C01 [X(C9H10O4)]\\@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 32 minutes 12.2 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:23:16 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-941.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2966. 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 ------------------------------------------------- ---------------------- homovanillic_acid_7908 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.6101619587,2.2682543556,0.7969302205 C,0,0.0168666122,-1.7512875525,-0.6405919364 C,0,1.4109077144,-1.6700376272,-0.6594691161 C,0,-0.1140437865,0.6366366197,-0.4095939362 C,0,-2.2720868004,-0.6907140831,-0.5175996298 C,0,-0.7638677994,-0.6003918319,-0.5206482944 C,0,2.0499650357,-0.4347186203,-0.5602441315 C,0,1.2738033913,0.7345686815,-0.4260566154 C,0,-2.927506663,-0.27101305,0.7901877186 O,0,3.4121004869,-0.2949722614,-0.597333557 O,0,-4.1630684104,-0.8227310228,0.9082157794 O,0,-2.4693393038,0.4777747844,1.6219207098 O,0,1.8521387424,1.9795229517,-0.3813759951 H,0,2.952281672,3.3000672222,0.6882008594 H,0,1.9817432448,2.1863298695,1.6935484007 H,0,3.4747942971,1.6038262237,0.8913105868 H,0,-0.4593295987,-2.7249046334,-0.7251871386 H,0,2.0080666652,-2.5748091358,-0.7628487 H,0,-0.6810096172,1.5555806068,-0.3027948365 H,0,-2.7049023009,-0.0386901673,-1.2910756275 H,0,-2.6079374292,-1.7035213429,-0.7601455652 H,0,3.8093837308,-1.1735296484,-0.7016436518 H,0,-4.5329407627,-0.4748859592,1.741734499 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.994834 0.000000 3 C 4.366859 1.396534 0.000000 4 C 3.396936 2.402640 2.776448 0.000000 5 C 5.858313 2.525718 3.813614 2.535878 0.000000 6 C 4.620522 1.395885 2.427563 1.401729 1.510924 7 C 3.076005 2.423489 1.394365 2.419387 4.329837 8 C 2.373551 2.793814 2.419796 1.391396 3.822715 9 C 6.092101 3.592726 4.783368 3.190435 1.521851 10 O 3.026088 3.694636 2.428876 3.651963 5.698505 11 O 7.446021 4.553337 5.851903 4.501219 2.371959 12 O 5.448647 4.033473 4.987400 3.114435 2.445776 13 O 1.430514 4.165857 3.686640 2.381179 4.915075 14 H 1.092477 5.991539 5.375313 4.207299 6.683885 15 H 1.097974 4.981343 4.553473 3.349191 5.591210 16 H 1.094514 5.055767 4.169260 3.937965 6.346384 17 H 6.055597 1.087129 2.148220 3.393933 2.732602 18 H 5.123543 2.158243 1.088989 3.865427 4.682913 19 H 3.542472 3.396545 3.861081 1.085041 2.761070 20 H 6.158869 3.280876 4.472149 2.818798 1.100332 21 H 6.740033 2.627959 4.020245 3.437838 1.094259 22 H 3.940778 3.836759 2.449691 4.330736 6.103382 23 H 7.709824 5.292015 6.521005 5.038884 3.203534 6 7 8 9 10 6 C 0.000000 7 C 2.818984 0.000000 8 C 2.437862 1.409846 0.000000 9 C 2.551101 5.160009 4.487923 0.000000 10 O 4.187824 1.369787 2.379413 6.489716 0.000000 11 O 3.694002 6.395992 5.810769 1.358284 7.741343 12 O 2.943073 5.100843 4.274491 1.209289 6.333527 13 O 3.676799 2.428928 1.373455 5.411329 2.766486 14 H 5.521292 4.039977 3.262000 6.880038 3.845561 15 H 4.495205 3.457475 2.664867 5.563751 3.667550 16 H 4.981813 2.879725 2.708399 6.671934 2.413592 17 H 2.155953 3.401282 3.880874 3.796030 4.572624 18 H 3.411833 2.150068 3.406546 5.663858 2.682604 19 H 2.168535 3.389070 2.123805 3.094803 4.501650 20 H 2.162564 4.826978 4.144428 2.105988 6.161549 21 H 2.162139 4.831757 4.596065 2.134886 6.184770 22 H 4.612578 1.913476 3.185272 6.958864 0.969834 23 H 4.397731 6.973906 6.315091 1.877345 8.284159 11 12 13 14 15 11 O 0.000000 12 O 2.251535 0.000000 13 O 6.760059 4.994359 0.000000 14 H 8.226426 6.183134 2.024388 0.000000 15 H 6.886937 4.768273 2.089229 1.786919 0.000000 16 H 8.014076 6.093809 2.096161 1.786479 1.792233 17 H 4.472578 4.450417 5.252878 7.066615 5.994109 18 H 6.629113 5.920520 4.572940 6.124644 5.357520 19 H 4.387214 2.839774 2.569580 4.150435 3.387253 20 H 2.752790 2.967789 5.066297 6.860654 5.985260 21 H 2.444924 3.232878 5.796599 7.619032 6.497440 22 H 8.140927 6.895515 3.724932 4.762285 4.512856 23 H 0.975989 2.276042 7.162469 8.449187 7.037436 16 17 18 19 20 16 H 0.000000 17 H 6.068633 0.000000 18 H 4.727423 2.472244 0.000000 19 H 4.324225 4.306984 4.950040 0.000000 20 H 6.756428 3.546629 5.378011 2.759446 0.000000 21 H 7.117969 2.379278 4.697515 3.813655 1.750129 22 H 3.219186 4.541941 2.282997 5.269797 6.638615 23 H 8.316735 5.267124 7.312140 4.810433 3.567903 21 22 23 21 H 0.000000 22 H 6.439435 0.000000 23 H 3.387416 8.720813 0.000000 Framework group C1[X(C9H10O4)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856014 -2.065400 -0.412705 2 6 0 -0.232857 1.847459 -0.101611 3 6 0 1.136363 1.948225 -0.357328 4 6 0 0.077003 -0.417779 0.636875 5 6 0 -2.259174 0.566928 0.694334 6 6 0 -0.779952 0.666554 0.403013 7 6 0 1.984336 0.869060 -0.111162 8 6 0 1.443154 -0.333800 0.386750 9 6 0 -3.008385 -0.432617 -0.174934 10 8 0 3.336947 0.920822 -0.321116 11 8 0 -4.331942 -0.131315 -0.223426 12 8 0 -2.542159 -1.398593 -0.733417 13 8 0 2.242436 -1.406255 0.698789 14 1 0 3.407536 -2.910100 0.006594 15 1 0 2.095915 -2.438619 -1.111634 16 1 0 3.548111 -1.402218 -0.941054 17 1 0 -0.873607 2.703932 -0.295882 18 1 0 1.551739 2.878379 -0.742263 19 1 0 -0.306843 -1.358535 1.017605 20 1 0 -2.433036 0.248308 1.733075 21 1 0 -2.747899 1.541046 0.596131 22 1 0 3.564031 1.803887 -0.651580 23 1 0 -4.747228 -0.835137 -0.757024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583758 0.4384868 0.3647018 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4106252224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -645.616456665 A.U. after 12 cycles Convg = 0.7873D-08 -V/T = 2.0082 S**2 = 0.0000 NROrb= 167 NOA= 48 NOB= 48 NVA= 119 NVB= 119 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 = 152.8352 Anisotropy = 74.4218 XX= 144.1196 YX= -20.1406 ZX= -21.2760 XY= -16.8324 YY= 147.5085 ZY= 28.2572 XZ= -22.0502 YZ= 31.5256 ZZ= 166.8775 Eigenvalues: 125.0121 131.0437 202.4497 2 C Isotropic = 94.3162 Anisotropy = 128.9476 XX= 61.9242 YX= 41.0027 ZX= 4.5135 XY= 40.0655 YY= 54.0673 ZY= 37.3096 XZ= 2.0808 YZ= 37.5403 ZZ= 166.9570 Eigenvalues: 12.7984 89.8689 180.2812 3 C Isotropic = 104.1458 Anisotropy = 106.7945 XX= 93.8091 YX= -21.8988 ZX= 20.2848 XY= -20.3599 YY= 62.1043 ZY= 42.6134 XZ= 19.6423 YZ= 45.2227 ZZ= 156.5239 Eigenvalues: 32.7566 104.3387 175.3421 4 C Isotropic = 90.3436 Anisotropy = 128.7737 XX= 77.4206 YX= -4.6124 ZX= 20.2998 XY= -18.3434 YY= 35.6382 ZY= 49.4230 XZ= 15.4133 YZ= 46.1006 ZZ= 157.9718 Eigenvalues: 14.6949 80.1431 176.1927 5 C Isotropic = 169.1092 Anisotropy = 36.6130 XX= 189.2786 YX= 6.6341 ZX= -2.0731 XY= 14.6055 YY= 164.4287 ZY= 3.8693 XZ= 6.3742 YZ= 4.9978 ZZ= 153.6202 Eigenvalues: 151.9517 161.8580 193.5179 6 C Isotropic = 94.8622 Anisotropy = 140.8012 XX= 20.7766 YX= 3.0086 ZX= 27.3563 XY= 3.3529 YY= 92.8978 ZY= 35.4126 XZ= 25.0219 YZ= 36.1295 ZZ= 170.9123 Eigenvalues: 16.2219 79.6351 188.7297 7 C Isotropic = 70.6461 Anisotropy = 113.1349 XX= 16.2016 YX= -13.9199 ZX= 22.1679 XY= 6.1600 YY= 63.0812 ZY= 29.0161 XZ= 16.9367 YZ= 31.0652 ZZ= 132.6555 Eigenvalues: 11.3339 54.5350 146.0694 8 C Isotropic = 73.0592 Anisotropy = 100.5338 XX= 53.5357 YX= 26.8154 ZX= 5.4793 XY= 9.6665 YY= 40.1501 ZY= 31.4135 XZ= 11.8190 YZ= 37.5724 ZZ= 125.4919 Eigenvalues: 21.2458 57.8502 140.0817 9 C Isotropic = 51.8813 Anisotropy = 82.8618 XX= -23.8041 YX= -25.7019 ZX= -45.1289 XY= -9.8593 YY= 90.7590 ZY= -13.6367 XZ= -33.5880 YZ= -16.2457 ZZ= 88.6892 Eigenvalues: -39.7476 88.2691 107.1225 10 O Isotropic = 243.9312 Anisotropy = 40.2022 XX= 256.7189 YX= -0.2132 ZX= 4.8104 XY= 8.2947 YY= 210.8032 ZY= 20.1543 XZ= -7.1825 YZ= 19.1968 ZZ= 264.2715 Eigenvalues: 204.0072 257.0537 270.7326 11 O Isotropic = 157.7042 Anisotropy = 181.7384 XX= 275.8458 YX= 31.9969 ZX= 40.1972 XY= -75.0496 YY= 72.2160 ZY= -86.6424 XZ= -37.7331 YZ= -76.1899 ZZ= 125.0509 Eigenvalues: 11.9789 182.2706 278.8632 12 O Isotropic = -65.6268 Anisotropy = 559.8214 XX= -243.6613 YX= 117.2320 ZX= -33.1801 XY= 79.4760 YY= -78.0230 ZY= -240.8859 XZ= -42.5780 YZ= -260.6418 ZZ= 124.8038 Eigenvalues: -312.0759 -192.3920 307.5875 13 O Isotropic = 287.7766 Anisotropy = 96.8970 XX= 248.4647 YX= 0.5553 ZX= 57.8603 XY= -11.6648 YY= 286.4129 ZY= -1.0799 XZ= 36.2576 YZ= -20.0730 ZZ= 328.4522 Eigenvalues: 226.6943 284.2609 352.3746 14 H Isotropic = 27.8320 Anisotropy = 10.5373 XX= 27.6614 YX= -5.3088 ZX= 0.1990 XY= -4.9230 YY= 31.0602 ZY= -0.5780 XZ= -1.8640 YZ= 1.9173 ZZ= 24.7745 Eigenvalues: 23.8705 24.7687 34.8569 15 H Isotropic = 28.6644 Anisotropy = 9.0907 XX= 27.0432 YX= 0.1821 ZX= -0.7171 XY= 0.8950 YY= 29.3819 ZY= 4.4053 XZ= 1.0244 YZ= 6.0310 ZZ= 29.5680 Eigenvalues: 24.2286 27.0396 34.7248 16 H Isotropic = 27.4324 Anisotropy = 8.1166 XX= 28.2300 YX= 0.6206 ZX= -4.0991 XY= -1.0600 YY= 28.2002 ZY= 1.4983 XZ= -6.9337 YZ= 0.6310 ZZ= 25.8670 Eigenvalues: 21.3371 28.1168 32.8435 17 H Isotropic = 25.2548 Anisotropy = 4.7077 XX= 27.1399 YX= 1.0933 ZX= -1.0667 XY= 0.4251 YY= 26.9140 ZY= -1.7142 XZ= -1.1445 YZ= -1.7708 ZZ= 21.7104 Eigenvalues: 21.0622 26.3089 28.3933 18 H Isotropic = 25.8440 Anisotropy = 3.3288 XX= 27.4499 YX= -0.5159 ZX= -0.5808 XY= -0.4476 YY= 27.4728 ZY= -1.4992 XZ= -0.5318 YZ= -1.4233 ZZ= 22.6094 Eigenvalues: 22.1210 27.3479 28.0632 19 H Isotropic = 24.5643 Anisotropy = 7.2475 XX= 29.0304 YX= -1.1963 ZX= -0.7990 XY= -1.6804 YY= 23.5916 ZY= -0.9226 XZ= 0.6951 YZ= -1.6803 ZZ= 21.0710 Eigenvalues: 20.4738 23.8232 29.3960 20 H Isotropic = 28.3653 Anisotropy = 7.7957 XX= 28.7724 YX= 1.0086 ZX= -2.4504 XY= -0.2137 YY= 24.4286 ZY= -1.1567 XZ= -2.6816 YZ= -1.6830 ZZ= 31.8950 Eigenvalues: 24.1663 27.3673 33.5625 21 H Isotropic = 28.7027 Anisotropy = 7.2167 XX= 31.2847 YX= -2.2390 ZX= 0.4310 XY= -1.5179 YY= 31.9206 ZY= 0.2075 XZ= -0.5724 YZ= 0.3384 ZZ= 22.9029 Eigenvalues: 22.8947 29.6997 33.5139 22 H Isotropic = 28.8158 Anisotropy = 15.1042 XX= 29.3901 YX= 4.9497 ZX= -2.6263 XY= 4.7811 YY= 34.1554 ZY= -4.4644 XZ= -2.4153 YZ= -4.6576 ZZ= 22.9018 Eigenvalues: 21.1941 26.3679 38.8852 23 H Isotropic = 26.7195 Anisotropy = 13.5921 XX= 30.2276 YX= 7.5330 ZX= 5.5659 XY= 4.5087 YY= 24.3817 ZY= 0.2236 XZ= 3.8579 YZ= 0.5804 ZZ= 25.5491 Eigenvalues: 19.6191 24.7585 35.7809 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16188 -19.15262 -19.13001 -19.10979 -10.31101 Alpha occ. eigenvalues -- -10.24484 -10.23192 -10.21290 -10.19799 -10.19194 Alpha occ. eigenvalues -- -10.18666 -10.18479 -10.17784 -1.14636 -1.10221 Alpha occ. eigenvalues -- -1.07584 -1.05437 -0.88970 -0.81460 -0.77834 Alpha occ. eigenvalues -- -0.74257 -0.70331 -0.65862 -0.63172 -0.59283 Alpha occ. eigenvalues -- -0.56575 -0.52801 -0.51191 -0.50186 -0.48319 Alpha occ. eigenvalues -- -0.48170 -0.46561 -0.46279 -0.44855 -0.44020 Alpha occ. eigenvalues -- -0.41635 -0.40879 -0.39746 -0.39356 -0.37239 Alpha occ. eigenvalues -- -0.37017 -0.34745 -0.32918 -0.31940 -0.28219 Alpha occ. eigenvalues -- -0.27611 -0.25032 -0.22217 Alpha virt. eigenvalues -- 0.00854 0.01786 0.02729 0.09701 0.11049 Alpha virt. eigenvalues -- 0.12235 0.15021 0.15834 0.17460 0.18311 Alpha virt. eigenvalues -- 0.19205 0.20098 0.20665 0.21460 0.22674 Alpha virt. eigenvalues -- 0.26371 0.26497 0.27460 0.30488 0.34316 Alpha virt. eigenvalues -- 0.35964 0.38445 0.40015 0.42283 0.44967 Alpha virt. eigenvalues -- 0.59524 0.62051 0.68060 0.68633 0.70831 Alpha virt. eigenvalues -- 0.71723 0.72055 0.72695 0.73696 0.74457 Alpha virt. eigenvalues -- 0.77810 0.77970 0.78959 0.81905 0.83420 Alpha virt. eigenvalues -- 0.83565 0.85184 0.85666 0.87991 0.91136 Alpha virt. eigenvalues -- 0.93921 0.96488 0.98098 0.98725 0.99291 Alpha virt. eigenvalues -- 1.01191 1.04029 1.04879 1.06324 1.08395 Alpha virt. eigenvalues -- 1.10826 1.12291 1.14566 1.17783 1.24133 Alpha virt. eigenvalues -- 1.26035 1.28345 1.34408 1.42787 1.44676 Alpha virt. eigenvalues -- 1.46407 1.49786 1.51174 1.52953 1.55224 Alpha virt. eigenvalues -- 1.60695 1.62792 1.64217 1.66497 1.66855 Alpha virt. eigenvalues -- 1.70930 1.71419 1.75989 1.77665 1.79521 Alpha virt. eigenvalues -- 1.89454 1.92882 1.96248 2.00422 2.04650 Alpha virt. eigenvalues -- 2.05062 2.06405 2.07416 2.09350 2.10013 Alpha virt. eigenvalues -- 2.11535 2.12501 2.19466 2.24398 2.26383 Alpha virt. eigenvalues -- 2.30653 2.32612 2.34745 2.39560 2.41692 Alpha virt. eigenvalues -- 2.43076 2.51993 2.55011 2.56258 2.58975 Alpha virt. eigenvalues -- 2.65283 2.72154 2.73498 2.75541 2.76942 Alpha virt. eigenvalues -- 2.78141 2.80692 2.82590 2.86862 3.01034 Alpha virt. eigenvalues -- 3.14087 3.28509 3.40263 3.65357 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.164744 2 C -0.121162 3 C -0.160730 4 C -0.092418 5 C -0.411123 6 C -0.058995 7 C 0.271344 8 C 0.273089 9 C 0.646727 10 O -0.508685 11 O -0.471909 12 O -0.488022 13 O -0.579382 14 H 0.156863 15 H 0.141760 16 H 0.157186 17 H 0.139326 18 H 0.137545 19 H 0.165544 20 H 0.221544 21 H 0.194192 22 H 0.270432 23 H 0.281617 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291065 2 C 0.018164 3 C -0.023185 4 C 0.073126 5 C 0.004613 6 C -0.058995 7 C 0.271344 8 C 0.273089 9 C 0.646727 10 O -0.238253 11 O -0.190292 12 O -0.488022 13 O -0.579382 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 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2937.8716 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5356 Y= 2.0387 Z= -1.3682 Tot= 2.5130 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H10O4\MILO\16-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\homovanillic_acid_7908 \\0,1\C,0,2.6101619587,2.2682543556,0.7969302205\C,0,0.0168666122,-1.7 512875525,-0.6405919364\C,0,1.4109077144,-1.6700376272,-0.6594691161\C ,0,-0.1140437865,0.6366366197,-0.4095939362\C,0,-2.2720868004,-0.69071 40831,-0.5175996298\C,0,-0.7638677994,-0.6003918319,-0.5206482944\C,0, 2.0499650357,-0.4347186203,-0.5602441315\C,0,1.2738033913,0.7345686815 ,-0.4260566154\C,0,-2.927506663,-0.27101305,0.7901877186\O,0,3.4121004 869,-0.2949722614,-0.597333557\O,0,-4.1630684104,-0.8227310228,0.90821 57794\O,0,-2.4693393038,0.4777747844,1.6219207098\O,0,1.8521387424,1.9 795229517,-0.3813759951\H,0,2.952281672,3.3000672222,0.6882008594\H,0, 1.9817432448,2.1863298695,1.6935484007\H,0,3.4747942971,1.6038262237,0 .8913105868\H,0,-0.4593295987,-2.7249046334,-0.7251871386\H,0,2.008066 6652,-2.5748091358,-0.7628487\H,0,-0.6810096172,1.5555806068,-0.302794 8365\H,0,-2.7049023009,-0.0386901673,-1.2910756275\H,0,-2.6079374292,- 1.7035213429,-0.7601455652\H,0,3.8093837308,-1.1735296484,-0.701643651 8\H,0,-4.5329407627,-0.4748859592,1.741734499\\Version=IA64L-G03RevC.0 2\State=1-A\HF=-645.6164567\RMSD=7.873e-09\Dipole=0.0088394,-0.9717997 ,0.1817727\PG=C01 [X(C9H10O4)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 4.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:24:23 2007.