Entering Gaussian System, Link 0=g03 Initial command: /mf/frisch/g03/l1.exe /gordy/s0/scratch/Gau-985756.inp -scrdir=/gordy/s0/scratch/,17000mw,/gordy/s1/scratch/,17000mw Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /mf/frisch/g03/l1.exe PID= 987227. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ****************************************** Gaussian 03: SGI64-G03RevB.05 8-Nov-2003 11-Nov-2003 ****************************************** %chk=test698 -------------------------- #p BVP86/SVP/Auto opt test -------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,74=418,82=28/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,74=418,82=28/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Nov 11 00:34:14 2003, MaxMem= 0 cpu: 0.4 (Enter /mf/frisch/g03/l101.exe) ------------------------------------------------ Gaussian Test Job 698 aspirin COSMO optimization ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.83727 -2.30492 0.06419 C -2.74788 -1.28433 -0.22922 C -2.32645 0.0436 -0.22907 C -0.98554 0.3778 0.04307 C -0.09153 -0.6657 0.34558 C -0.51 -1.99326 0.36708 C -0.53096 1.79281 -0.03241 O -1.54153 2.66673 0.2144 O 0.60401 2.16018 -0.30479 O 1.21168 -0.36806 0.77056 C 2.23918 -0.47004 -0.14578 O 2.06657 -0.83888 -1.29057 C 3.53821 -0.06062 0.47973 H -2.16049 -3.34497 0.07172 H -3.78553 -1.5234 -0.45625 H -3.03061 0.84035 -0.45919 H 0.20436 -2.77209 0.62903 H -1.18785 3.57202 0.08398 H 4.3644 -0.30359 -0.19291 H 3.52118 1.02249 0.6623 H 3.67476 -0.55667 1.44785 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 16 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 IAtSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 IAtSpn= 1 AtZEff= 0.0000000 AtQMom= 0.0000000 AtGFac= 2.7928460 Leave Link 101 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,6) 1.3966 estimate D2E/DX2 ! ! R3 R(1,14) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,15) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,16) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.407 estimate D2E/DX2 ! ! R9 R(4,7) 1.4881 estimate D2E/DX2 ! ! R10 R(5,6) 1.3921 estimate D2E/DX2 ! ! R11 R(5,10) 1.4027 estimate D2E/DX2 ! ! R12 R(6,17) 1.0888 estimate D2E/DX2 ! ! R13 R(7,8) 1.3586 estimate D2E/DX2 ! ! R14 R(7,9) 1.2237 estimate D2E/DX2 ! ! R15 R(8,18) 0.9806 estimate D2E/DX2 ! ! R16 R(10,11) 1.3805 estimate D2E/DX2 ! ! R17 R(11,12) 1.2151 estimate D2E/DX2 ! ! R18 R(11,13) 1.4988 estimate D2E/DX2 ! ! R19 R(13,19) 1.0927 estimate D2E/DX2 ! ! R20 R(13,20) 1.0985 estimate D2E/DX2 ! ! R21 R(13,21) 1.0963 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0875 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.3282 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.5789 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.898 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.2608 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.8411 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9414 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.148 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.9008 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.066 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.4395 estimate D2E/DX2 ! ! A12 A(5,4,7) 121.467 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3036 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.8745 estimate D2E/DX2 ! ! A15 A(6,5,10) 118.4866 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6782 estimate D2E/DX2 ! ! A17 A(1,6,17) 121.0699 estimate D2E/DX2 ! ! A18 A(5,6,17) 119.2499 estimate D2E/DX2 ! ! A19 A(4,7,8) 112.0362 estimate D2E/DX2 ! ! A20 A(4,7,9) 125.4569 estimate D2E/DX2 ! ! A21 A(8,7,9) 122.4953 estimate D2E/DX2 ! ! A22 A(7,8,18) 107.5405 estimate D2E/DX2 ! ! A23 A(5,10,11) 118.3407 estimate D2E/DX2 ! ! A24 A(10,11,12) 122.8247 estimate D2E/DX2 ! ! A25 A(10,11,13) 110.358 estimate D2E/DX2 ! ! A26 A(12,11,13) 126.8164 estimate D2E/DX2 ! ! A27 A(11,13,19) 109.7347 estimate D2E/DX2 ! ! A28 A(11,13,20) 108.9816 estimate D2E/DX2 ! ! A29 A(11,13,21) 110.6641 estimate D2E/DX2 ! ! A30 A(19,13,20) 109.4665 estimate D2E/DX2 ! ! A31 A(19,13,21) 110.4131 estimate D2E/DX2 ! ! A32 A(20,13,21) 107.5347 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4962 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.4043 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.6437 estimate D2E/DX2 ! ! D4 D(14,1,2,15) -0.2568 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4575 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 178.0173 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.3886 estimate D2E/DX2 ! ! D8 D(14,1,6,17) -1.1366 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9895 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 179.8428 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -179.1095 estimate D2E/DX2 ! ! D12 D(15,2,3,16) -0.2563 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.468 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 176.6541 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 179.6646 estimate D2E/DX2 ! ! D16 D(16,3,4,7) -2.2132 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4918 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -172.7586 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -177.61 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 9.1396 estimate D2E/DX2 ! ! D21 D(3,4,7,8) 27.2489 estimate D2E/DX2 ! ! D22 D(3,4,7,9) -151.5346 estimate D2E/DX2 ! ! D23 D(5,4,7,8) -154.6938 estimate D2E/DX2 ! ! D24 D(5,4,7,9) 26.5227 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.9577 estimate D2E/DX2 ! ! D26 D(4,5,6,17) -178.5268 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 174.2992 estimate D2E/DX2 ! ! D28 D(10,5,6,17) -5.1852 estimate D2E/DX2 ! ! D29 D(4,5,10,11) -101.2229 estimate D2E/DX2 ! ! D30 D(6,5,10,11) 85.3377 estimate D2E/DX2 ! ! D31 D(4,7,8,18) -175.9434 estimate D2E/DX2 ! ! D32 D(9,7,8,18) 2.8817 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -1.9655 estimate D2E/DX2 ! ! D34 D(5,10,11,13) 177.72 estimate D2E/DX2 ! ! D35 D(10,11,13,19) 170.4631 estimate D2E/DX2 ! ! D36 D(10,11,13,20) -69.6822 estimate D2E/DX2 ! ! D37 D(10,11,13,21) 48.368 estimate D2E/DX2 ! ! D38 D(12,11,13,19) -9.867 estimate D2E/DX2 ! ! D39 D(12,11,13,20) 109.9877 estimate D2E/DX2 ! ! D40 D(12,11,13,21) -131.9621 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837270 -2.304918 0.064189 2 6 0 -2.747884 -1.284335 -0.229222 3 6 0 -2.326453 0.043604 -0.229072 4 6 0 -0.985543 0.377801 0.043074 5 6 0 -0.091527 -0.665705 0.345579 6 6 0 -0.509998 -1.993265 0.367077 7 6 0 -0.530963 1.792810 -0.032408 8 8 0 -1.541533 2.666725 0.214398 9 8 0 0.604013 2.160182 -0.304790 10 8 0 1.211685 -0.368063 0.770560 11 6 0 2.239177 -0.470041 -0.145784 12 8 0 2.066567 -0.838884 -1.290572 13 6 0 3.538209 -0.060620 0.479727 14 1 0 -2.160488 -3.344966 0.071725 15 1 0 -3.785529 -1.523396 -0.456247 16 1 0 -3.030609 0.840353 -0.459190 17 1 0 0.204365 -2.772085 0.629032 18 1 0 -1.187850 3.572016 0.083980 19 1 0 4.364396 -0.303594 -0.192912 20 1 0 3.521185 1.022489 0.662296 21 1 0 3.674761 -0.556670 1.447845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398892 0.000000 3 C 2.416786 1.393207 0.000000 4 C 2.814758 2.437763 1.408472 0.000000 5 C 2.411186 2.787352 2.414175 1.407011 0.000000 6 C 1.396610 2.422043 2.793518 2.439893 1.392119 7 C 4.301992 3.797669 2.514395 1.488149 2.525920 8 O 4.982696 4.154872 2.773722 2.361705 3.636594 9 O 5.102266 4.806830 3.615697 2.413416 2.982012 10 O 3.680556 4.185368 3.699615 2.431739 1.402697 11 C 4.475296 5.053792 4.595187 3.339659 2.389959 12 O 4.384583 4.950134 4.604801 3.546026 2.713733 13 C 5.839976 6.443218 5.908259 4.565874 3.682269 14 H 1.089141 2.163748 3.405941 3.903885 3.396180 15 H 2.162717 1.088760 2.153137 3.421081 3.876108 16 H 3.404513 2.155717 1.087933 2.156042 3.399127 17 H 2.169231 3.415520 3.881944 3.417749 2.145865 18 H 5.912740 5.110377 3.720768 3.200877 4.385047 19 H 6.521660 7.179673 6.699949 5.398318 4.502926 20 H 6.335803 6.739248 5.995634 4.594524 4.000249 21 H 5.945869 6.677756 6.259949 4.956314 3.925787 6 7 8 9 10 6 C 0.000000 7 C 3.807150 0.000000 8 O 4.775237 1.358637 0.000000 9 O 4.352418 1.223652 2.264842 0.000000 10 O 2.401722 2.889801 4.135150 2.813835 0.000000 11 C 3.184525 3.578690 4.925729 3.101148 1.380517 12 O 3.274001 3.905886 5.250963 3.479257 2.280517 13 C 4.487291 4.500628 5.771706 3.762571 2.364703 14 H 2.153706 5.391005 6.045155 6.171782 4.552129 15 H 3.409948 4.665732 4.800250 5.732344 5.273708 16 H 3.881441 2.708790 2.450858 3.869917 4.579258 17 H 1.088804 4.670811 5.727193 5.035772 2.610373 18 H 5.613553 1.900164 0.980639 2.314128 4.664052 19 H 5.189247 5.327778 6.623345 4.497021 3.297275 20 H 5.043050 4.182812 5.341839 3.277117 2.697989 21 H 4.554566 5.039774 6.254710 4.458981 2.561452 11 12 13 14 15 11 C 0.000000 12 O 1.215063 0.000000 13 C 1.498791 2.430099 0.000000 14 H 5.260186 5.099440 6.590034 0.000000 15 H 6.123971 5.950771 7.526812 2.497525 0.000000 16 H 5.439301 5.430675 6.696468 4.307653 2.481375 17 H 3.168629 3.299992 4.299867 2.496260 4.319295 18 H 5.304293 5.651253 5.973968 6.985043 5.744825 19 H 2.132248 2.602193 1.092733 7.203755 8.244910 20 H 2.127013 3.065015 1.098520 7.190608 7.817975 21 H 2.146639 3.188238 1.096342 6.611992 7.759900 16 17 18 19 20 16 H 0.000000 17 H 4.969808 0.000000 18 H 3.339578 6.517896 0.000000 19 H 7.487697 4.906618 6.776759 0.000000 20 H 6.649579 5.039960 5.386051 1.789101 0.000000 21 H 7.109883 4.197877 6.523125 1.797701 1.770428 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895827 -2.247320 -0.073608 2 6 0 2.787512 -1.205433 0.202554 3 6 0 2.336423 0.112726 0.203727 4 6 0 0.984497 0.415719 -0.049819 5 6 0 0.109786 -0.648750 -0.335236 6 6 0 0.557590 -1.966684 -0.358011 7 6 0 0.499427 1.820487 0.027145 8 8 0 1.486393 2.715811 -0.237782 9 8 0 -0.639388 2.163447 0.314900 10 8 0 -1.205877 -0.382073 -0.742020 11 6 0 -2.217258 -0.503346 0.189768 12 8 0 -2.019624 -0.863625 1.333235 13 6 0 -3.534196 -0.125632 -0.417998 14 1 0 2.242164 -3.279893 -0.082078 15 1 0 3.833483 -1.420287 0.415112 16 1 0 3.025819 0.925960 0.420478 17 1 0 -0.142879 -2.762350 -0.606512 18 1 0 1.114431 3.613473 -0.105497 19 1 0 -4.344757 -0.384337 0.267661 20 1 0 -3.544171 0.956844 -0.604795 21 1 0 -3.673777 -0.628503 -1.382157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0823315 0.7380782 0.4798206 Leave Link 202 at Tue Nov 11 00:34:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.6885775357 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:34:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70959200000 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:35:16 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:35:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.580618620127 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 00:35:20 2003, MaxMem= 12582912 cpu: 2.8 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -647.934247523689 DIIS: error= 2.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -647.934247523689 IErMin= 1 ErrMin= 2.42D-02 ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 3.65D-01 BMatP= 3.65D-01 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.76D-03 MaxDP=2.36D-01 OVMax= 3.56D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.36D-03 CP: 9.82D-01 E= -647.904736677895 Delta-E= 0.029510845795 Rises=F Damp=T DIIS: error= 1.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -647.934247523689 IErMin= 2 ErrMin= 1.68D-02 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 3.65D-01 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.369D+00 0.631D+00 Coeff-En: 0.530D+00 0.470D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=3.20D-03 MaxDP=9.64D-02 DE= 2.95D-02 OVMax= 2.50D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.62D-03 CP: 9.74D-01 5.80D-01 E= -648.141545344242 Delta-E= -0.236808666348 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.141545344242 IErMin= 2 ErrMin= 1.68D-02 ErrMax= 1.72D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 1.49D-01 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.206D+00 0.461D+00 0.333D+00 Coeff-En: 0.994D-01 0.126D+00 0.775D+00 Coeff: 0.188D+00 0.403D+00 0.409D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.28D-03 MaxDP=7.06D-02 DE=-2.37D-01 OVMax= 1.63D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-03 CP: 9.84D-01 7.00D-01 2.56D-01 E= -648.252112670247 Delta-E= -0.110567326005 Rises=F Damp=F DIIS: error= 8.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.252112670247 IErMin= 4 ErrMin= 8.27D-03 ErrMax= 8.27D-03 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.27D-02 Coeff-Com: 0.956D-01 0.173D+00 0.289D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: 0.877D-01 0.159D+00 0.281D+00 0.472D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.34D-04 MaxDP=2.43D-02 DE=-1.11D-01 OVMax= 5.06D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.86D-04 CP: 9.83D-01 6.25D-01 4.28D-01 6.30D-01 E= -648.271769816260 Delta-E= -0.019657146013 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.271769816260 IErMin= 5 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.269D-01 0.409D-01 0.121D+00 0.299D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.238D-01 0.976D+00 Coeff: 0.265D-01 0.402D-01 0.119D+00 0.295D+00 0.519D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=7.10D-03 DE=-1.97D-02 OVMax= 1.03D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.49D-04 CP: 9.82D-01 6.38D-01 4.16D-01 6.41D-01 5.48D-01 E= -648.272717855262 Delta-E= -0.000948039002 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.272717855262 IErMin= 6 ErrMin= 6.44D-04 ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.531D-02 0.548D-02 0.380D-01 0.116D+00 0.314D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.758D-01 0.924D+00 Coeff: 0.527D-02 0.545D-02 0.378D-01 0.115D+00 0.312D+00 0.524D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.35D-05 MaxDP=2.06D-03 DE=-9.48D-04 OVMax= 6.01D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 4.85D-05 CP: 9.82D-01 6.39D-01 4.15D-01 6.46D-01 6.22D-01 CP: 6.63D-01 E= -648.272788769758 Delta-E= -0.000070914495 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.272788769758 IErMin= 7 ErrMin= 4.45D-04 ErrMax= 4.45D-04 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: 0.513D-03-0.149D-02 0.115D-01 0.428D-01 0.164D+00 0.394D+00 Coeff-Com: 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.282D+00 Coeff-En: 0.718D+00 Coeff: 0.511D-03-0.148D-02 0.115D-01 0.426D-01 0.163D+00 0.394D+00 Coeff: 0.390D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=1.08D-03 DE=-7.09D-05 OVMax= 2.74D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 1.80D-05 CP: 9.82D-01 6.39D-01 4.18D-01 6.50D-01 6.18D-01 CP: 7.08D-01 4.28D-01 E= -648.272823278694 Delta-E= -0.000034508936 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.272823278694 IErMin= 8 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.777D-04-0.158D-02 0.387D-02 0.162D-01 0.794D-01 0.222D+00 Coeff-Com: 0.291D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.964D-01 0.904D+00 Coeff: -0.776D-04-0.157D-02 0.386D-02 0.162D-01 0.793D-01 0.222D+00 Coeff: 0.290D+00 0.390D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=4.81D-04 DE=-3.45D-05 OVMax= 8.05D-04 Cycle 9 Pass 0 IDiag 1: RMSU= 4.82D-06 CP: 9.82D-01 6.38D-01 4.18D-01 6.48D-01 6.20D-01 CP: 6.98D-01 4.79D-01 4.50D-01 E= -648.272827305508 Delta-E= -0.000004026814 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.272827305508 IErMin= 9 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04-0.964D-03 0.160D-02 0.706D-02 0.397D-01 0.117D+00 Coeff-Com: 0.165D+00 0.273D+00 0.398D+00 Coeff: -0.561D-04-0.964D-03 0.160D-02 0.706D-02 0.397D-01 0.117D+00 Coeff: 0.165D+00 0.273D+00 0.398D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.23D-04 DE=-4.03D-06 OVMax= 2.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -648.272788493090 Delta-E= 0.000038812418 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.272788493090 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.23D-04 DE= 3.88D-05 OVMax= 3.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -648.272788244370 Delta-E= 0.000000248720 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.272788493090 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D+00 0.333D+00 Coeff: 0.667D+00 0.333D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=1.18D-04 DE= 2.49D-07 OVMax= 3.01D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 9.00D-01 E= -648.272788660318 Delta-E= -0.000000415948 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.272788660318 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.220D+00 0.677D+00 Coeff: 0.103D+00 0.220D+00 0.677D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=5.31D-05 DE=-4.16D-07 OVMax= 8.83D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.11D-01 8.43D-01 E= -648.272788679233 Delta-E= -0.000000018915 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.272788679233 IErMin= 4 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01 0.132D+00 0.506D+00 0.348D+00 Coeff: 0.135D-01 0.132D+00 0.506D+00 0.348D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=2.95D-05 DE=-1.89D-08 OVMax= 4.67D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 9.21D-01 8.28D-01 3.86D-01 E= -648.272788693098 Delta-E= -0.000000013865 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.272788693098 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.751D-01 0.301D+00 0.255D+00 0.371D+00 Coeff: -0.245D-02 0.751D-01 0.301D+00 0.255D+00 0.371D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=6.50D-06 DE=-1.39D-08 OVMax= 1.32D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.21D-01 8.35D-01 4.11D-01 4.68D-01 E= -648.272788694547 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.272788694547 IErMin= 6 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.309D-01 0.122D+00 0.111D+00 0.212D+00 0.527D+00 Coeff: -0.209D-02 0.309D-01 0.122D+00 0.111D+00 0.212D+00 0.527D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.95D-06 DE=-1.45D-09 OVMax= 3.17D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 9.21D-01 8.31D-01 4.06D-01 4.81D-01 CP: 5.91D-01 E= -648.272788694596 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.272788694596 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.160D-01 0.622D-01 0.582D-01 0.117D+00 0.342D+00 Coeff-Com: 0.405D+00 Coeff: -0.127D-02 0.160D-01 0.622D-01 0.582D-01 0.117D+00 0.342D+00 Coeff: 0.405D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=4.65D-07 DE=-4.96D-11 OVMax= 6.51D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 1.00D+00 9.21D-01 8.31D-01 4.06D-01 4.79D-01 CP: 6.15D-01 7.19D-01 E= -648.272788694521 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.272788694596 IErMin= 8 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 6.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.645D-02 0.244D-01 0.239D-01 0.484D-01 0.156D+00 Coeff-Com: 0.279D+00 0.462D+00 Coeff: -0.533D-03 0.645D-02 0.244D-01 0.239D-01 0.484D-01 0.156D+00 Coeff: 0.279D+00 0.462D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=2.22D-07 DE= 7.55D-11 OVMax= 3.60D-07 SCF Done: E(RB-VWN5+P8) = -648.272788695 A.U. after 17 cycles Convg = 0.5562D-08 -V/T = 2.0098 S**2 = 0.0000 KE= 6.419728548305D+02 PE=-3.064931416901D+03 EE= 9.989971958405D+02 Leave Link 502 at Tue Nov 11 00:38:22 2003, MaxMem= 12582912 cpu: 181.6 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83105 -18.82775 -18.77144 -18.76312 -10.04389 Alpha occ. eigenvalues -- -10.03475 -9.99191 -9.94344 -9.93718 -9.93675 Alpha occ. eigenvalues -- -9.93253 -9.93118 -9.92200 -1.00950 -1.00348 Alpha occ. eigenvalues -- -0.92088 -0.91646 -0.79366 -0.70859 -0.70268 Alpha occ. eigenvalues -- -0.66646 -0.61016 -0.57899 -0.55938 -0.51514 Alpha occ. eigenvalues -- -0.47866 -0.44513 -0.43736 -0.43255 -0.42487 Alpha occ. eigenvalues -- -0.41856 -0.40532 -0.40218 -0.39522 -0.36525 Alpha occ. eigenvalues -- -0.36181 -0.35408 -0.34380 -0.33705 -0.32837 Alpha occ. eigenvalues -- -0.32387 -0.28469 -0.27070 -0.25170 -0.24045 Alpha occ. eigenvalues -- -0.23387 -0.22617 Alpha virt. eigenvalues -- -0.08704 -0.05405 -0.03101 -0.00228 0.02680 Alpha virt. eigenvalues -- 0.04308 0.06115 0.07928 0.09487 0.09604 Alpha virt. eigenvalues -- 0.11257 0.11778 0.12660 0.13467 0.17633 Alpha virt. eigenvalues -- 0.19055 0.20340 0.22093 0.23778 0.25395 Alpha virt. eigenvalues -- 0.26198 0.27151 0.29084 0.30911 0.31557 Alpha virt. eigenvalues -- 0.35781 0.36175 0.38685 0.40676 0.40899 Alpha virt. eigenvalues -- 0.41200 0.42832 0.43881 0.44122 0.45070 Alpha virt. eigenvalues -- 0.46664 0.47095 0.48561 0.48671 0.50474 Alpha virt. eigenvalues -- 0.52422 0.53404 0.55198 0.55847 0.57420 Alpha virt. eigenvalues -- 0.58249 0.58981 0.59717 0.60581 0.61057 Alpha virt. eigenvalues -- 0.61224 0.62014 0.63151 0.65013 0.65813 Alpha virt. eigenvalues -- 0.66402 0.67690 0.69647 0.70461 0.73681 Alpha virt. eigenvalues -- 0.74584 0.77419 0.78894 0.82936 0.85183 Alpha virt. eigenvalues -- 0.87771 0.89675 0.91024 0.92880 0.95284 Alpha virt. eigenvalues -- 0.98599 1.01713 1.04635 1.07020 1.08404 Alpha virt. eigenvalues -- 1.12155 1.12950 1.14512 1.15548 1.16725 Alpha virt. eigenvalues -- 1.19497 1.20849 1.20962 1.21823 1.23655 Alpha virt. eigenvalues -- 1.27523 1.30456 1.31629 1.35110 1.36920 Alpha virt. eigenvalues -- 1.43346 1.44899 1.49714 1.51116 1.52133 Alpha virt. eigenvalues -- 1.54573 1.55795 1.58025 1.59922 1.60531 Alpha virt. eigenvalues -- 1.62228 1.62742 1.64319 1.66575 1.66753 Alpha virt. eigenvalues -- 1.67419 1.69529 1.71341 1.71572 1.72337 Alpha virt. eigenvalues -- 1.74913 1.75297 1.77457 1.82868 1.83785 Alpha virt. eigenvalues -- 1.85881 1.86614 1.86860 1.89842 1.92141 Alpha virt. eigenvalues -- 1.93477 1.95840 1.97586 2.02011 2.02613 Alpha virt. eigenvalues -- 2.04809 2.07050 2.07929 2.13079 2.15706 Alpha virt. eigenvalues -- 2.18701 2.20245 2.21061 2.22911 2.25252 Alpha virt. eigenvalues -- 2.28206 2.30438 2.37779 2.40235 2.41830 Alpha virt. eigenvalues -- 2.44706 2.45497 2.51351 2.51424 2.54785 Alpha virt. eigenvalues -- 2.55313 2.59285 2.60952 2.62426 2.63727 Alpha virt. eigenvalues -- 2.66029 2.69565 2.72974 2.74979 2.77410 Alpha virt. eigenvalues -- 2.78636 2.81053 2.84088 2.86064 2.87931 Alpha virt. eigenvalues -- 2.93469 2.95649 2.99515 3.06460 3.08024 Alpha virt. eigenvalues -- 3.08529 3.11853 3.21344 3.30678 3.38133 Alpha virt. eigenvalues -- 3.46599 3.50289 3.53067 3.59410 3.66910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226260 0.187609 0.129440 -0.174031 0.159596 0.166755 2 C 0.187609 5.167601 0.228647 0.111149 -0.174842 0.122185 3 C 0.129440 0.228647 5.156126 0.200397 0.101780 -0.144485 4 C -0.174031 0.111149 0.200397 5.867701 0.174947 0.057712 5 C 0.159596 -0.174842 0.101780 0.174947 5.153010 0.270143 6 C 0.166755 0.122185 -0.144485 0.057712 0.270143 5.177584 7 C -0.002185 0.015772 -0.051511 0.105305 -0.091771 0.018560 8 O -0.000033 0.000981 0.009474 -0.153569 -0.000282 -0.000016 9 O -0.000044 -0.000009 0.002042 -0.103029 -0.005189 0.000549 10 O 0.006933 -0.000134 0.004463 -0.075986 0.312248 -0.059415 11 C -0.000233 0.000120 -0.000206 -0.006975 -0.023642 -0.008166 12 O -0.000861 0.000077 -0.000358 -0.001415 0.019101 0.003545 13 C -0.000009 0.000002 0.000018 -0.000052 0.007748 -0.000226 14 H 0.436490 -0.074414 0.014811 -0.001387 0.015404 -0.068265 15 H -0.078581 0.445624 -0.074802 0.016813 -0.001481 0.015368 16 H 0.015755 -0.071637 0.444195 -0.072198 0.016796 -0.002052 17 H -0.081590 0.015832 -0.002425 0.022268 -0.071893 0.440228 18 H 0.000007 -0.000001 -0.001029 0.020430 -0.000042 0.000005 19 H -0.000001 0.000000 -0.000001 -0.000015 -0.000202 0.000042 20 H 0.000001 0.000000 0.000001 -0.000071 -0.000476 0.000003 21 H 0.000006 0.000000 -0.000001 -0.000030 0.000053 -0.000010 7 8 9 10 11 12 1 C -0.002185 -0.000033 -0.000044 0.006933 -0.000233 -0.000861 2 C 0.015772 0.000981 -0.000009 -0.000134 0.000120 0.000077 3 C -0.051511 0.009474 0.002042 0.004463 -0.000206 -0.000358 4 C 0.105305 -0.153569 -0.103029 -0.075986 -0.006975 -0.001415 5 C -0.091771 -0.000282 -0.005189 0.312248 -0.023642 0.019101 6 C 0.018560 -0.000016 0.000549 -0.059415 -0.008166 0.003545 7 C 4.795597 0.426464 0.704870 0.003089 0.000908 -0.000931 8 O 0.426464 7.641696 -0.075551 -0.000013 0.000090 0.000000 9 O 0.704870 -0.075551 7.640942 -0.005383 0.017340 -0.000923 10 O 0.003089 -0.000013 -0.005383 7.964405 0.275011 -0.081354 11 C 0.000908 0.000090 0.017340 0.275011 4.593096 0.680496 12 O -0.000931 0.000000 -0.000923 -0.081354 0.680496 7.639447 13 C -0.001513 -0.000003 -0.003782 -0.107544 0.360622 -0.079546 14 H 0.000039 0.000000 0.000000 -0.000108 -0.000033 -0.000004 15 H -0.000247 -0.000016 0.000001 0.000006 0.000002 0.000000 16 H -0.019448 0.013338 0.000204 -0.000086 -0.000015 0.000002 17 H -0.000153 0.000002 0.000009 -0.003373 0.000788 -0.000265 18 H -0.009967 0.294193 0.008971 0.000020 -0.000029 0.000000 19 H 0.000041 0.000000 0.000007 0.005131 0.000600 0.006697 20 H 0.000322 0.000006 0.004249 0.002197 0.005801 0.000676 21 H 0.000048 0.000000 0.000032 0.007159 0.002451 0.002468 13 14 15 16 17 18 1 C -0.000009 0.436490 -0.078581 0.015755 -0.081590 0.000007 2 C 0.000002 -0.074414 0.445624 -0.071637 0.015832 -0.000001 3 C 0.000018 0.014811 -0.074802 0.444195 -0.002425 -0.001029 4 C -0.000052 -0.001387 0.016813 -0.072198 0.022268 0.020430 5 C 0.007748 0.015404 -0.001481 0.016796 -0.071893 -0.000042 6 C -0.000226 -0.068265 0.015368 -0.002052 0.440228 0.000005 7 C -0.001513 0.000039 -0.000247 -0.019448 -0.000153 -0.009967 8 O -0.000003 0.000000 -0.000016 0.013338 0.000002 0.294193 9 O -0.003782 0.000000 0.000001 0.000204 0.000009 0.008971 10 O -0.107544 -0.000108 0.000006 -0.000086 -0.003373 0.000020 11 C 0.360622 -0.000033 0.000002 -0.000015 0.000788 -0.000029 12 O -0.079546 -0.000004 0.000000 0.000002 -0.000265 0.000000 13 C 4.777414 -0.000001 0.000000 -0.000001 -0.000771 0.000001 14 H -0.000001 0.694058 -0.013014 -0.000330 -0.013457 0.000000 15 H 0.000000 -0.013014 0.698534 -0.013318 -0.000277 -0.000003 16 H -0.000001 -0.000330 -0.013318 0.681467 0.000023 -0.000668 17 H -0.000771 -0.013457 -0.000277 0.000023 0.697592 -0.000001 18 H 0.000001 0.000000 -0.000003 -0.000668 -0.000001 0.500609 19 H 0.354757 0.000000 0.000000 0.000000 0.000023 0.000000 20 H 0.350519 0.000000 0.000000 0.000000 0.000015 -0.000002 21 H 0.342936 0.000000 0.000000 0.000000 0.000079 0.000000 19 20 21 1 C -0.000001 0.000001 0.000006 2 C 0.000000 0.000000 0.000000 3 C -0.000001 0.000001 -0.000001 4 C -0.000015 -0.000071 -0.000030 5 C -0.000202 -0.000476 0.000053 6 C 0.000042 0.000003 -0.000010 7 C 0.000041 0.000322 0.000048 8 O 0.000000 0.000006 0.000000 9 O 0.000007 0.004249 0.000032 10 O 0.005131 0.002197 0.007159 11 C 0.000600 0.005801 0.002451 12 O 0.006697 0.000676 0.002468 13 C 0.354757 0.350519 0.342936 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000023 0.000015 0.000079 18 H 0.000000 -0.000002 0.000000 19 H 0.605401 -0.010552 -0.015371 20 H -0.010552 0.583121 -0.010360 21 H -0.015371 -0.010360 0.617453 Mulliken atomic charges: 1 1 C 0.008716 2 C 0.025439 3 C -0.016574 4 C 0.012035 5 C 0.138994 6 C 0.009955 7 C 0.106711 8 O -0.156759 9 O -0.185305 10 O -0.247264 11 C 0.101976 12 O -0.186852 13 C -0.000569 14 H 0.010209 15 H 0.005389 16 H 0.007972 17 H -0.002655 18 H 0.187504 19 H 0.053442 20 H 0.074549 21 H 0.053086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018926 2 C 0.030828 3 C -0.008602 4 C 0.012035 5 C 0.138994 6 C 0.007300 7 C 0.106711 8 O 0.030745 9 O -0.185305 10 O -0.247264 11 C 0.101976 12 O -0.186852 13 C 0.180508 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 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2323.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5125 Y= 0.0654 Z= -1.7641 Tot= 2.3247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3513 YY= -62.1604 ZZ= -79.0210 XY= 0.4322 XZ= 6.3853 YZ= 2.1226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1596 YY= 6.3505 ZZ= -10.5100 XY= 0.4322 XZ= 6.3853 YZ= 2.1226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5881 YYY= 39.1927 ZZZ= -2.0169 XYY= 15.9673 XXY= -1.9458 XXZ= -3.0735 XZZ= -1.9381 YZZ= 11.3730 YYZ= -4.7503 XYZ= -1.9243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1568.4598 YYYY= -824.6942 ZZZZ= -187.9140 XXXY= -7.0036 XXXZ= 32.3210 YYYX= 54.3094 YYYZ= -0.7503 ZZZX= 3.7853 ZZZY= 1.2355 XXYY= -452.0048 XXZZ= -340.3895 YYZZ= -215.8152 XXYZ= 7.1267 YYXZ= 10.7125 ZZXY= 7.2986 N-N= 7.756885775357D+02 E-N=-3.064931418825D+03 KE= 6.419728548305D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 00:38:23 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:38:25 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:38:25 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:38:54 2003, MaxMem= 12582912 cpu: 29.0 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.95058775D-01 2.57309324D-02-6.94061170D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552444 0.001352974 0.000662509 2 6 0.000835932 -0.000759705 -0.000159726 3 6 0.001593323 -0.000671091 0.000410210 4 6 -0.002114941 0.002091107 -0.001382832 5 6 0.015563527 0.005338860 0.006465038 6 6 -0.002721882 -0.001830543 -0.001558011 7 6 0.010252814 0.005163815 -0.002089038 8 8 -0.005760038 -0.000278832 0.000320198 9 8 -0.004888259 -0.000548027 0.002611470 10 8 -0.008081475 -0.001605170 0.000517646 11 6 -0.004298616 -0.003538252 -0.014965361 12 8 0.001594624 0.001727505 0.008107833 13 6 -0.002205510 -0.000170428 -0.000099629 14 1 -0.002434322 -0.007429958 -0.000005443 15 1 -0.007373807 -0.001785632 -0.001660523 16 1 -0.004300172 0.006052425 -0.001061034 17 1 0.004999975 -0.004549328 0.001523027 18 1 0.003436269 -0.000640539 -0.000629583 19 1 0.005022851 -0.001631584 -0.004741891 20 1 -0.000555245 0.006475914 0.001151386 21 1 0.000882509 -0.002763510 0.006583754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015563527 RMS 0.004590093 Leave Link 716 at Tue Nov 11 00:38:54 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008524820 RMS 0.003246174 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00782 0.00923 0.01053 0.01343 0.01656 Eigenvalues --- 0.01662 0.01950 0.02007 0.02049 0.02077 Eigenvalues --- 0.02118 0.02123 0.02140 0.02150 0.02165 Eigenvalues --- 0.02239 0.07356 0.07602 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22484 0.24448 0.24834 Eigenvalues --- 0.24986 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32505 0.33653 0.33846 0.34090 Eigenvalues --- 0.34499 0.34912 0.34951 0.34956 0.35053 Eigenvalues --- 0.41211 0.41854 0.44951 0.45176 0.45292 Eigenvalues --- 0.46234 0.46864 0.49008 0.51261 0.53224 Eigenvalues --- 0.93783 0.976041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.68755380D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504375 RMS(Int)= 0.00319467 Iteration 2 RMS(Cart)= 0.00498466 RMS(Int)= 0.00010936 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00010894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 0.00664 0.00000 0.01461 0.01455 2.65807 R2 2.63921 0.00644 0.00000 0.01400 0.01400 2.65321 R3 2.05818 0.00782 0.00000 0.02216 0.02216 2.08034 R4 2.63278 0.00761 0.00000 0.01620 0.01615 2.64893 R5 2.05746 0.00777 0.00000 0.02198 0.02198 2.07944 R6 2.66163 0.00527 0.00000 0.01164 0.01165 2.67328 R7 2.05589 0.00744 0.00000 0.02100 0.02100 2.07690 R8 2.65886 0.00582 0.00000 0.01275 0.01280 2.67167 R9 2.81219 0.00443 0.00000 0.01303 0.01303 2.82523 R10 2.63072 0.00852 0.00000 0.01795 0.01800 2.64873 R11 2.65071 -0.00847 0.00000 -0.01859 -0.01859 2.63212 R12 2.05754 0.00690 0.00000 0.01954 0.01954 2.07708 R13 2.56745 0.00108 0.00000 0.00201 0.00201 2.56946 R14 2.31237 -0.00528 0.00000 -0.00561 -0.00561 2.30676 R15 1.85314 0.00073 0.00000 0.00142 0.00142 1.85456 R16 2.60880 0.00297 0.00000 0.00601 0.00601 2.61481 R17 2.29614 -0.00839 0.00000 -0.00856 -0.00856 2.28758 R18 2.83230 0.00445 0.00000 0.01354 0.01354 2.84584 R19 2.06497 0.00708 0.00000 0.02031 0.02031 2.08528 R20 2.07590 0.00658 0.00000 0.01925 0.01925 2.09515 R21 2.07179 0.00717 0.00000 0.02081 0.02081 2.09259 A1 2.09592 -0.00006 0.00000 0.00031 0.00028 2.09620 A2 2.10012 -0.00010 0.00000 -0.00086 -0.00089 2.09924 A3 2.08705 0.00016 0.00000 0.00073 0.00070 2.08775 A4 2.09261 -0.00026 0.00000 -0.00084 -0.00089 2.09173 A5 2.09895 0.00005 0.00000 -0.00009 -0.00006 2.09888 A6 2.09162 0.00021 0.00000 0.00092 0.00094 2.09257 A7 2.11083 0.00012 0.00000 0.00010 0.00010 2.11093 A8 2.09698 0.00081 0.00000 0.00535 0.00531 2.10229 A9 2.07521 -0.00092 0.00000 -0.00523 -0.00526 2.06995 A10 2.06064 0.00083 0.00000 0.00235 0.00247 2.06311 A11 2.10207 0.00175 0.00000 0.00748 0.00741 2.10948 A12 2.12000 -0.00258 0.00000 -0.00961 -0.00968 2.11032 A13 2.11715 -0.00074 0.00000 -0.00200 -0.00227 2.11488 A14 2.09221 -0.00226 0.00000 -0.00693 -0.00747 2.08474 A15 2.06798 0.00312 0.00000 0.01446 0.01396 2.08194 A16 2.08878 0.00011 0.00000 0.00046 0.00056 2.08934 A17 2.11307 0.00055 0.00000 0.00352 0.00346 2.11653 A18 2.08130 -0.00067 0.00000 -0.00394 -0.00400 2.07731 A19 1.95540 -0.00023 0.00000 -0.00081 -0.00084 1.95456 A20 2.18964 0.00142 0.00000 0.00567 0.00564 2.19527 A21 2.13795 -0.00118 0.00000 -0.00458 -0.00461 2.13333 A22 1.87694 -0.00642 0.00000 -0.03923 -0.03923 1.83770 A23 2.06544 -0.00273 0.00000 -0.01077 -0.01077 2.05467 A24 2.14370 0.00145 0.00000 0.00570 0.00569 2.14938 A25 1.92611 -0.00229 0.00000 -0.00904 -0.00905 1.91706 A26 2.21336 0.00084 0.00000 0.00328 0.00327 2.21663 A27 1.91523 -0.00060 0.00000 -0.00316 -0.00316 1.91207 A28 1.90209 -0.00067 0.00000 -0.00510 -0.00511 1.89698 A29 1.93145 0.00062 0.00000 0.00425 0.00426 1.93571 A30 1.91055 0.00046 0.00000 0.00185 0.00184 1.91239 A31 1.92707 0.00036 0.00000 0.00406 0.00406 1.93113 A32 1.87684 -0.00015 0.00000 -0.00199 -0.00199 1.87485 D1 0.00866 -0.00019 0.00000 -0.00819 -0.00821 0.00045 D2 -3.13120 -0.00015 0.00000 -0.00620 -0.00621 -3.13741 D3 3.13537 0.00012 0.00000 0.00548 0.00550 3.14088 D4 -0.00448 0.00016 0.00000 0.00747 0.00750 0.00302 D5 -0.02544 0.00041 0.00000 0.01734 0.01739 -0.00805 D6 3.10699 0.00047 0.00000 0.02121 0.02133 3.12832 D7 3.13092 0.00010 0.00000 0.00379 0.00378 3.13470 D8 -0.01984 0.00016 0.00000 0.00766 0.00772 -0.01211 D9 0.01727 -0.00005 0.00000 -0.00242 -0.00245 0.01482 D10 3.13885 0.00023 0.00000 0.01079 0.01086 -3.13348 D11 -3.12605 -0.00009 0.00000 -0.00440 -0.00444 -3.13049 D12 -0.00447 0.00019 0.00000 0.00881 0.00887 0.00440 D13 -0.02562 0.00007 0.00000 0.00369 0.00374 -0.02188 D14 3.08320 0.00016 0.00000 0.01109 0.01122 3.09441 D15 3.13574 -0.00022 0.00000 -0.00948 -0.00945 3.12629 D16 -0.03863 -0.00014 0.00000 -0.00208 -0.00197 -0.04060 D17 0.00858 0.00014 0.00000 0.00565 0.00561 0.01419 D18 -3.01521 -0.00138 0.00000 -0.05072 -0.05042 -3.06563 D19 -3.09988 -0.00003 0.00000 -0.00217 -0.00221 -3.10209 D20 0.15952 -0.00155 0.00000 -0.05854 -0.05824 0.10128 D21 0.47558 -0.00120 0.00000 -0.09283 -0.09283 0.38276 D22 -2.64478 -0.00143 0.00000 -0.10681 -0.10684 -2.75161 D23 -2.69992 -0.00105 0.00000 -0.08493 -0.08490 -2.78482 D24 0.46291 -0.00127 0.00000 -0.09891 -0.09891 0.36399 D25 0.01672 -0.00038 0.00000 -0.01616 -0.01617 0.00054 D26 -3.11588 -0.00044 0.00000 -0.02000 -0.02006 -3.13594 D27 3.04210 0.00077 0.00000 0.03806 0.03836 3.08046 D28 -0.09050 0.00071 0.00000 0.03422 0.03447 -0.05603 D29 -1.76667 0.00070 0.00000 0.03090 0.03099 -1.73569 D30 1.48942 -0.00054 0.00000 -0.02283 -0.02292 1.46650 D31 -3.07079 -0.00037 0.00000 -0.01625 -0.01622 -3.08701 D32 0.05030 -0.00012 0.00000 -0.00261 -0.00264 0.04765 D33 -0.03430 -0.00207 0.00000 -0.08752 -0.08751 -0.12182 D34 3.10180 -0.00221 0.00000 -0.09692 -0.09693 3.00487 D35 2.97514 0.00025 0.00000 0.00442 0.00441 2.97955 D36 -1.21618 0.00004 0.00000 0.00166 0.00166 -1.21452 D37 0.84418 -0.00020 0.00000 -0.00138 -0.00138 0.84280 D38 -0.17221 0.00011 0.00000 -0.00545 -0.00545 -0.17766 D39 1.91965 -0.00010 0.00000 -0.00821 -0.00820 1.91145 D40 -2.30317 -0.00034 0.00000 -0.01124 -0.01124 -2.31441 Item Value Threshold Converged? Maximum Force 0.008525 0.000450 NO RMS Force 0.003246 0.000300 NO Maximum Displacement 0.411796 0.001800 NO RMS Displacement 0.087515 0.001200 NO Predicted change in Energy=-1.981328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:38:55 2003, MaxMem= 12582912 cpu: 0.5 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860462 -2.320661 0.052514 2 6 0 -2.753393 -1.281014 -0.264202 3 6 0 -2.311169 0.048991 -0.243451 4 6 0 -0.969527 0.364643 0.075233 5 6 0 -0.092307 -0.695793 0.398885 6 6 0 -0.529320 -2.027536 0.389267 7 6 0 -0.484723 1.778423 0.038449 8 8 0 -1.505066 2.669669 0.154074 9 8 0 0.677044 2.131501 -0.086877 10 8 0 1.208670 -0.408529 0.805079 11 6 0 2.216159 -0.517970 -0.137048 12 8 0 2.037938 -0.964549 -1.247990 13 6 0 3.506471 0.011925 0.430583 14 1 0 -2.200384 -3.367648 0.039089 15 1 0 -3.798235 -1.507581 -0.524657 16 1 0 -3.002335 0.869593 -0.481790 17 1 0 0.181310 -2.823843 0.651984 18 1 0 -1.087716 3.553635 0.067191 19 1 0 4.337430 -0.227681 -0.254813 20 1 0 3.421058 1.111860 0.540458 21 1 0 3.697267 -0.407997 1.437307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406593 0.000000 3 C 2.430223 1.401751 0.000000 4 C 2.829336 2.450629 1.414637 0.000000 5 C 2.426220 2.804202 2.427065 1.413786 0.000000 6 C 1.404017 2.435327 2.808431 2.452534 1.401646 7 C 4.323812 3.820813 2.531068 1.495045 2.530938 8 O 5.004000 4.164273 2.770520 2.367734 3.658163 9 O 5.126414 4.841962 3.645652 2.420591 2.970094 10 O 3.693531 4.195537 3.701081 2.423842 1.392858 11 C 4.461443 5.029399 4.563931 3.312501 2.376523 12 O 4.327572 4.901515 4.577237 3.544365 2.705989 13 C 5.864117 6.429643 5.856674 4.503914 3.667843 14 H 1.100867 2.179873 3.430091 3.930179 3.422316 15 H 2.179263 1.100392 2.171027 3.444805 3.904591 16 H 3.430318 2.175874 1.099047 2.167385 3.419691 17 H 2.186638 3.439796 3.907356 3.438533 2.160445 18 H 5.924923 5.124269 3.725032 3.191191 4.377042 19 H 6.548961 7.168638 6.654363 5.350100 4.502113 20 H 6.317812 6.670620 5.882400 4.477947 3.953655 21 H 6.038566 6.728172 6.255804 4.922518 3.939799 6 7 8 9 10 6 C 0.000000 7 C 3.822353 0.000000 8 O 4.803242 1.359702 0.000000 9 O 4.356560 1.220685 2.260373 0.000000 10 O 2.411367 2.870202 4.154934 2.744079 0.000000 11 C 3.177020 3.549504 4.908494 3.064489 1.383696 12 O 3.225115 3.942416 5.265568 3.575717 2.282967 13 C 4.522025 4.382227 5.679398 3.572958 2.365781 14 H 2.170479 5.424531 6.078312 6.207745 4.578730 15 H 3.433863 4.700454 4.813389 5.784694 5.295772 16 H 3.907416 2.726718 2.426193 3.909757 4.584996 17 H 1.099145 4.690509 5.768055 5.034591 2.629191 18 H 5.618275 1.875048 0.981390 2.271690 4.638600 19 H 5.228726 5.231024 6.534262 4.358024 3.308356 20 H 5.048183 3.993926 5.181000 2.993800 2.697456 21 H 4.646001 4.922019 6.179238 4.230123 2.567650 11 12 13 14 15 11 C 0.000000 12 O 1.210533 0.000000 13 C 1.505954 2.434686 0.000000 14 H 5.259044 5.039328 6.644017 0.000000 15 H 6.107578 5.905845 7.521975 2.516105 0.000000 16 H 5.410810 5.418071 6.628166 4.343806 2.507240 17 H 3.174939 3.242521 4.375762 2.518695 4.353596 18 H 5.247406 5.649195 5.812256 7.010205 5.771751 19 H 2.144277 2.610946 1.103481 7.258704 8.240146 20 H 2.137087 3.069698 1.108704 7.205413 7.753330 21 H 2.164339 3.205299 1.107353 6.745133 7.825658 16 17 18 19 20 16 H 0.000000 17 H 5.006247 0.000000 18 H 3.342339 6.528755 0.000000 19 H 7.424802 4.983541 6.620743 0.000000 20 H 6.508738 5.098840 5.149300 1.807363 0.000000 21 H 7.085184 4.337626 6.361431 1.818128 1.786223 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993407 -2.180703 -0.097986 2 6 0 2.835539 -1.098970 0.216926 3 6 0 2.321757 0.205189 0.227118 4 6 0 0.958409 0.452232 -0.058277 5 6 0 0.132934 -0.649296 -0.380789 6 6 0 0.641365 -1.955305 -0.402030 7 6 0 0.398845 1.836845 0.011687 8 8 0 1.366790 2.783893 -0.110673 9 8 0 -0.777300 2.124304 0.166999 10 8 0 -1.190187 -0.427059 -0.754976 11 6 0 -2.169568 -0.605376 0.206082 12 8 0 -1.943366 -1.058395 1.305625 13 6 0 -3.498661 -0.137868 -0.325749 14 1 0 2.389610 -3.207744 -0.108748 15 1 0 3.896512 -1.272323 0.451765 16 1 0 2.972598 1.058444 0.464323 17 1 0 -0.030749 -2.784993 -0.662800 18 1 0 0.904279 3.642445 -0.000680 19 1 0 -4.300361 -0.432654 0.372856 20 1 0 -3.475210 0.966623 -0.419426 21 1 0 -3.688337 -0.552233 -1.334984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0756640 0.7485342 0.4805854 Leave Link 202 at Tue Nov 11 00:38:55 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.6897458655 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:38:56 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70779666104 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:39:57 2003, MaxMem= 12582912 cpu: 60.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:39:57 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.567768998647 Leave Link 401 at Tue Nov 11 00:40:01 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.242205806143 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.242205806143 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 GapD= 0.147 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.29D-03 MaxDP=3.91D-02 OVMax= 4.75D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-03 CP: 9.94D-01 E= -648.274182206025 Delta-E= -0.031976399882 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274182206025 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 7.33D-04 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.286D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.281D-01 0.972D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=1.81D-02 DE=-3.20D-02 OVMax= 3.13D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.72D-04 CP: 9.95D-01 9.45D-01 E= -648.271251837445 Delta-E= 0.002930368580 Rises=F Damp=F DIIS: error= 5.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274182206025 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 5.18D-03 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 7.33D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.173D-02 0.721D+00 0.280D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.211D-03 0.794D+00 0.206D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.22D-02 DE= 2.93D-03 OVMax= 2.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.16D-05 CP: 9.94D-01 9.58D-01 4.29D-01 E= -648.274630207768 Delta-E= -0.003378370323 Rises=F Damp=F DIIS: error= 8.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274630207768 IErMin= 4 ErrMin= 8.43D-04 ErrMax= 8.43D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 7.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.43D-03 Coeff-Com: -0.102D-02 0.329D+00 0.779D-02 0.664D+00 Coeff-En: 0.000D+00 0.222D+00 0.000D+00 0.778D+00 Coeff: -0.102D-02 0.329D+00 0.772D-02 0.665D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.92D-03 DE=-3.38D-03 OVMax= 3.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.26D-05 CP: 9.94D-01 9.69D-01 2.90D-01 6.81D-01 E= -648.274757586616 Delta-E= -0.000127378848 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274757586616 IErMin= 5 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.852D-06 0.174D+00-0.116D-01 0.445D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.593D-02 0.994D+00 Coeff: 0.851D-06 0.174D+00-0.115D-01 0.445D+00 0.393D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=6.68D-04 DE=-1.27D-04 OVMax= 9.84D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 9.94D-01 9.70D-01 2.95D-01 7.31D-01 4.46D-01 E= -648.274772596690 Delta-E= -0.000015010073 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274772596690 IErMin= 6 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-04 0.102D+00-0.836D-02 0.269D+00 0.266D+00 0.371D+00 Coeff: 0.595D-04 0.102D+00-0.836D-02 0.269D+00 0.266D+00 0.371D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=2.27D-04 DE=-1.50D-05 OVMax= 3.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.274773202943 Delta-E= -0.000000606253 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274773202943 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=2.27D-04 DE=-6.06D-07 OVMax= 4.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -648.274772532549 Delta-E= 0.000000670394 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.274773202943 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D+00 0.275D+00 Coeff: 0.725D+00 0.275D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=2.13D-04 DE= 6.70D-07 OVMax= 3.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 8.56D-01 E= -648.274773401731 Delta-E= -0.000000869182 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.274773401731 IErMin= 3 ErrMin= 9.06D-06 ErrMax= 9.06D-06 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.139D+00 0.736D+00 Coeff: 0.125D+00 0.139D+00 0.736D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=4.75D-05 DE=-8.69D-07 OVMax= 6.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.85D-07 CP: 1.00D+00 8.73D-01 8.71D-01 E= -648.274773405107 Delta-E= -0.000000003375 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274773405107 IErMin= 4 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02 0.716D-01 0.559D+00 0.360D+00 Coeff: 0.966D-02 0.716D-01 0.559D+00 0.360D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=2.16D-05 DE=-3.38D-09 OVMax= 5.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 8.77D-01 8.83D-01 3.53D-01 E= -648.274773422651 Delta-E= -0.000000017545 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274773422651 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-03 0.392D-01 0.328D+00 0.237D+00 0.397D+00 Coeff: -0.949D-03 0.392D-01 0.328D+00 0.237D+00 0.397D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=5.96D-06 DE=-1.75D-08 OVMax= 1.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 8.77D-01 8.87D-01 4.07D-01 5.07D-01 E= -648.274773423343 Delta-E= -0.000000000692 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274773423343 IErMin= 6 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.176D-01 0.152D+00 0.116D+00 0.289D+00 0.427D+00 Coeff: -0.192D-02 0.176D-01 0.152D+00 0.116D+00 0.289D+00 0.427D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=2.12D-06 DE=-6.92D-10 OVMax= 4.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 8.77D-01 8.88D-01 4.00D-01 5.48D-01 CP: 6.32D-01 E= -648.274773423367 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.274773423367 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.942D-02 0.825D-01 0.639D-01 0.176D+00 0.305D+00 Coeff-Com: 0.365D+00 Coeff: -0.123D-02 0.942D-02 0.825D-01 0.639D-01 0.176D+00 0.305D+00 Coeff: 0.365D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=6.80D-07 DE=-2.41D-11 OVMax= 1.25D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 8.77D-01 8.87D-01 3.96D-01 5.62D-01 CP: 6.40D-01 5.98D-01 E= -648.274773423450 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.274773423450 IErMin= 8 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.350D-02 0.308D-01 0.241D-01 0.713D-01 0.136D+00 Coeff-Com: 0.255D+00 0.480D+00 Coeff: -0.542D-03 0.350D-02 0.308D-01 0.241D-01 0.713D-01 0.136D+00 Coeff: 0.255D+00 0.480D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=2.20D-07 DE=-8.30D-11 OVMax= 4.15D-07 SCF Done: E(RB-VWN5+P8) = -648.274773423 A.U. after 14 cycles Convg = 0.6817D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417930839693D+02 PE=-3.064765141252D+03 EE= 9.990075379939D+02 Leave Link 502 at Tue Nov 11 00:42:39 2003, MaxMem= 12582912 cpu: 157.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:42:40 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:42:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.67227981D-01 1.14934070D-01-5.73415775D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790006 0.000786932 0.000079660 2 6 0.000415023 0.000422535 0.000178369 3 6 -0.000192842 -0.000552316 0.000998869 4 6 -0.002314741 0.000067943 -0.001305780 5 6 0.005873102 0.000595506 0.001520005 6 6 -0.002075704 -0.000429081 -0.000302930 7 6 0.002270914 -0.002319361 0.000878139 8 8 -0.001919537 0.000875512 -0.000916800 9 8 -0.000684948 0.001367445 -0.000168647 10 8 -0.005491833 -0.002760594 0.001063126 11 6 0.002011770 0.000388484 -0.005082734 12 8 0.000097360 0.000776939 0.002529469 13 6 0.000902016 -0.000158091 0.000558498 14 1 -0.000020214 0.000136345 0.000016754 15 1 0.000168832 0.000014274 -0.000017460 16 1 0.000252731 -0.000031562 -0.000053503 17 1 0.000090224 0.000284271 -0.000022005 18 1 0.000600726 0.000730782 0.000085983 19 1 0.000114177 -0.000216087 0.000048021 20 1 -0.000824438 -0.000107308 -0.000144351 21 1 -0.000062623 0.000127434 0.000057316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873102 RMS 0.001541801 Leave Link 716 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003727170 RMS 0.000847337 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00781 0.00879 0.01056 0.01349 0.01628 Eigenvalues --- 0.01663 0.01945 0.02003 0.02073 0.02115 Eigenvalues --- 0.02118 0.02139 0.02149 0.02165 0.02230 Eigenvalues --- 0.02244 0.07329 0.07643 0.15534 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16173 0.21997 0.22461 0.24095 0.24623 Eigenvalues --- 0.24972 0.24995 0.24998 0.25000 0.25000 Eigenvalues --- 0.25703 0.32438 0.33331 0.33879 0.34105 Eigenvalues --- 0.34451 0.34917 0.34953 0.34997 0.35116 Eigenvalues --- 0.41190 0.41850 0.43400 0.44973 0.45818 Eigenvalues --- 0.46310 0.47605 0.49965 0.51335 0.53522 Eigenvalues --- 0.93685 0.967011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17580724D-04. Quartic linear search produced a step of 0.07778. Iteration 1 RMS(Cart)= 0.04220889 RMS(Int)= 0.00098768 Iteration 2 RMS(Cart)= 0.00150531 RMS(Int)= 0.00012546 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00012546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65807 -0.00071 0.00113 -0.00119 -0.00006 2.65801 R2 2.65321 -0.00114 0.00109 -0.00205 -0.00096 2.65225 R3 2.08034 -0.00012 0.00172 0.00073 0.00246 2.08279 R4 2.64893 -0.00112 0.00126 -0.00191 -0.00066 2.64827 R5 2.07944 -0.00016 0.00171 0.00061 0.00232 2.08176 R6 2.67328 -0.00065 0.00091 -0.00090 0.00000 2.67328 R7 2.07690 -0.00017 0.00163 0.00052 0.00215 2.07905 R8 2.67167 0.00208 0.00100 0.00593 0.00693 2.67860 R9 2.82523 0.00070 0.00101 0.00288 0.00390 2.82912 R10 2.64873 0.00017 0.00140 0.00145 0.00285 2.65158 R11 2.63212 -0.00373 -0.00145 -0.00979 -0.01123 2.62089 R12 2.07708 -0.00015 0.00152 0.00052 0.00204 2.07912 R13 2.56946 0.00198 0.00016 0.00409 0.00424 2.57371 R14 2.30676 -0.00024 -0.00044 -0.00056 -0.00100 2.30576 R15 1.85456 0.00090 0.00011 0.00196 0.00207 1.85663 R16 2.61481 0.00297 0.00047 0.00681 0.00728 2.62209 R17 2.28758 -0.00262 -0.00067 -0.00332 -0.00398 2.28359 R18 2.84584 0.00018 0.00105 0.00127 0.00232 2.84816 R19 2.08528 0.00011 0.00158 0.00135 0.00293 2.08820 R20 2.09515 -0.00005 0.00150 0.00080 0.00229 2.09744 R21 2.09259 -0.00002 0.00162 0.00099 0.00261 2.09520 A1 2.09620 0.00038 0.00002 0.00104 0.00106 2.09726 A2 2.09924 -0.00024 -0.00007 -0.00089 -0.00096 2.09827 A3 2.08775 -0.00014 0.00005 -0.00015 -0.00010 2.08765 A4 2.09173 0.00005 -0.00007 -0.00076 -0.00083 2.09089 A5 2.09888 -0.00005 0.00000 0.00021 0.00020 2.09909 A6 2.09257 0.00000 0.00007 0.00056 0.00064 2.09320 A7 2.11093 0.00026 0.00001 0.00103 0.00103 2.11196 A8 2.10229 0.00003 0.00041 0.00079 0.00120 2.10349 A9 2.06995 -0.00029 -0.00041 -0.00185 -0.00227 2.06768 A10 2.06311 0.00008 0.00019 0.00111 0.00130 2.06441 A11 2.10948 -0.00117 0.00058 -0.00493 -0.00436 2.10512 A12 2.11032 0.00109 -0.00075 0.00389 0.00314 2.11345 A13 2.11488 -0.00126 -0.00018 -0.00500 -0.00520 2.10968 A14 2.08474 0.00129 -0.00058 0.00465 0.00402 2.08876 A15 2.08194 -0.00004 0.00109 -0.00003 0.00102 2.08296 A16 2.08934 0.00049 0.00004 0.00246 0.00250 2.09184 A17 2.11653 0.00003 0.00027 0.00076 0.00102 2.11755 A18 2.07731 -0.00051 -0.00031 -0.00323 -0.00354 2.07376 A19 1.95456 -0.00022 -0.00007 -0.00112 -0.00184 1.95271 A20 2.19527 0.00184 0.00044 0.00803 0.00780 2.20307 A21 2.13333 -0.00162 -0.00036 -0.00734 -0.00835 2.12499 A22 1.83770 -0.00038 -0.00305 -0.00449 -0.00754 1.83016 A23 2.05467 0.00173 -0.00084 0.00690 0.00607 2.06074 A24 2.14938 0.00003 0.00044 0.00047 0.00090 2.15028 A25 1.91706 -0.00083 -0.00070 -0.00394 -0.00466 1.91240 A26 2.21663 0.00079 0.00025 0.00362 0.00386 2.22049 A27 1.91207 0.00027 -0.00025 0.00248 0.00223 1.91430 A28 1.89698 -0.00131 -0.00040 -0.00978 -0.01018 1.88680 A29 1.93571 0.00018 0.00033 0.00137 0.00170 1.93741 A30 1.91239 0.00055 0.00014 0.00395 0.00409 1.91648 A31 1.93113 -0.00001 0.00032 0.00153 0.00184 1.93297 A32 1.87485 0.00030 -0.00015 0.00022 0.00006 1.87491 D1 0.00045 0.00006 -0.00064 0.00296 0.00233 0.00278 D2 -3.13741 0.00000 -0.00048 0.00022 -0.00027 -3.13768 D3 3.14088 0.00000 0.00043 -0.00030 0.00014 3.14102 D4 0.00302 -0.00006 0.00058 -0.00304 -0.00245 0.00056 D5 -0.00805 -0.00003 0.00135 -0.00121 0.00016 -0.00788 D6 3.12832 -0.00010 0.00166 -0.00516 -0.00349 3.12483 D7 3.13470 0.00004 0.00029 0.00203 0.00234 3.13704 D8 -0.01211 -0.00004 0.00060 -0.00192 -0.00131 -0.01343 D9 0.01482 0.00002 -0.00019 0.00138 0.00118 0.01600 D10 -3.13348 -0.00011 0.00084 -0.00508 -0.00425 -3.13772 D11 -3.13049 0.00008 -0.00035 0.00411 0.00377 -3.12673 D12 0.00440 -0.00005 0.00069 -0.00235 -0.00166 0.00273 D13 -0.02188 -0.00014 0.00029 -0.00729 -0.00700 -0.02888 D14 3.09441 -0.00007 0.00087 -0.00400 -0.00314 3.09128 D15 3.12629 -0.00001 -0.00073 -0.00095 -0.00169 3.12460 D16 -0.04060 0.00006 -0.00015 0.00233 0.00217 -0.03843 D17 0.01419 0.00017 0.00044 0.00905 0.00948 0.02367 D18 -3.06563 0.00036 -0.00392 0.01630 0.01240 -3.05323 D19 -3.10209 0.00013 -0.00017 0.00590 0.00571 -3.09638 D20 0.10128 0.00032 -0.00453 0.01315 0.00863 0.10991 D21 0.38276 -0.00095 -0.00722 -0.08974 -0.09706 0.28570 D22 -2.75161 -0.00006 -0.00831 -0.02207 -0.03028 -2.78189 D23 -2.78482 -0.00089 -0.00660 -0.08641 -0.09311 -2.87793 D24 0.36399 -0.00001 -0.00769 -0.01874 -0.02634 0.33766 D25 0.00054 -0.00009 -0.00126 -0.00492 -0.00618 -0.00564 D26 -3.13594 -0.00002 -0.00156 -0.00107 -0.00264 -3.13858 D27 3.08046 -0.00023 0.00298 -0.01199 -0.00899 3.07147 D28 -0.05603 -0.00016 0.00268 -0.00814 -0.00544 -0.06147 D29 -1.73569 0.00078 0.00241 0.05258 0.05499 -1.68070 D30 1.46650 0.00101 -0.00178 0.05987 0.05809 1.52459 D31 -3.08701 0.00025 -0.00126 0.02424 0.02273 -3.06429 D32 0.04765 -0.00058 -0.00021 -0.04059 -0.04054 0.00711 D33 -0.12182 -0.00033 -0.00681 -0.02263 -0.02943 -0.15125 D34 3.00487 -0.00022 -0.00754 -0.01302 -0.02057 2.98430 D35 2.97955 -0.00003 0.00034 -0.01225 -0.01191 2.96765 D36 -1.21452 0.00001 0.00013 -0.01187 -0.01175 -1.22627 D37 0.84280 -0.00033 -0.00011 -0.01677 -0.01688 0.82592 D38 -0.17766 0.00007 -0.00042 -0.00221 -0.00263 -0.18029 D39 1.91145 0.00011 -0.00064 -0.00183 -0.00247 1.90898 D40 -2.31441 -0.00022 -0.00087 -0.00673 -0.00760 -2.32202 Item Value Threshold Converged? Maximum Force 0.003727 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.170373 0.001800 NO RMS Displacement 0.042620 0.001200 NO Predicted change in Energy=-2.775022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:43:10 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876029 -2.325962 0.050916 2 6 0 -2.762612 -1.274340 -0.243145 3 6 0 -2.306417 0.050376 -0.212369 4 6 0 -0.957789 0.349781 0.092199 5 6 0 -0.084868 -0.723370 0.401276 6 6 0 -0.539100 -2.050759 0.377607 7 6 0 -0.464484 1.762911 0.059887 8 8 0 -1.490030 2.658994 0.073658 9 8 0 0.697688 2.118699 -0.047617 10 8 0 1.214442 -0.456753 0.806537 11 6 0 2.218210 -0.497033 -0.150605 12 8 0 2.042676 -0.897582 -1.277122 13 6 0 3.500214 0.031807 0.439646 14 1 0 -2.227516 -3.370357 0.029305 15 1 0 -3.813242 -1.488147 -0.496176 16 1 0 -2.990530 0.882258 -0.436801 17 1 0 0.166726 -2.857331 0.626086 18 1 0 -1.059107 3.536632 -0.022967 19 1 0 4.337736 -0.163308 -0.254311 20 1 0 3.384699 1.125177 0.591678 21 1 0 3.698044 -0.422256 1.431604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406559 0.000000 3 C 2.429308 1.401404 0.000000 4 C 2.829217 2.451042 1.414639 0.000000 5 C 2.428850 2.808765 2.431157 1.417453 0.000000 6 C 1.403511 2.435603 2.808246 2.453436 1.403157 7 C 4.325670 3.820748 2.529746 1.497107 2.538158 8 O 4.999930 4.146196 2.748306 2.369829 3.677254 9 O 5.136997 4.850218 3.650993 2.426772 2.981820 10 O 3.689976 4.193714 3.700243 2.424740 1.386913 11 C 4.488695 5.041959 4.558039 3.295909 2.379069 12 O 4.377237 4.929690 4.576782 3.526151 2.715476 13 C 5.883381 6.433910 5.843152 4.482813 3.663956 14 H 1.102166 2.180331 3.430167 3.931359 3.425762 15 H 2.180375 1.101618 2.172124 3.446415 3.910381 16 H 3.431130 2.177238 1.100185 2.166889 3.423929 17 H 2.187698 3.441285 3.908222 3.440223 2.160469 18 H 5.919698 5.108410 3.707510 3.190540 4.390528 19 H 6.586435 7.186756 6.647721 5.331596 4.505873 20 H 6.314907 6.651620 5.847264 4.439360 3.935895 21 H 6.049850 6.728365 6.243363 4.905795 3.932259 6 7 8 9 10 6 C 0.000000 7 C 3.827609 0.000000 8 O 4.814397 1.361947 0.000000 9 O 4.369764 1.220158 2.256709 0.000000 10 O 2.408267 2.881524 4.190365 2.762167 0.000000 11 C 3.208712 3.514043 4.874612 3.027317 1.387549 12 O 3.276204 3.892514 5.191710 3.524007 2.285156 13 C 4.544995 4.342783 5.651424 3.527987 2.366020 14 H 2.171037 5.427675 6.074448 6.220327 4.576052 15 H 3.435117 4.700294 4.787568 5.793016 5.295134 16 H 3.908370 2.720875 2.380936 3.909374 4.584826 17 H 1.100223 4.697407 5.786178 5.049422 2.625461 18 H 5.625816 1.872573 0.982486 2.257758 4.669499 19 H 5.267383 5.183662 6.483503 4.301189 3.311567 20 H 5.052583 3.937729 5.136528 2.935271 2.694194 21 H 4.660077 4.897264 6.185000 4.200795 2.561284 11 12 13 14 15 11 C 0.000000 12 O 1.208425 0.000000 13 C 1.507183 2.436283 0.000000 14 H 5.296493 5.104498 6.674577 0.000000 15 H 6.122102 5.937206 7.528124 2.516618 0.000000 16 H 5.395862 5.404362 6.604633 4.345593 2.509821 17 H 3.222241 3.313910 4.415203 2.520265 4.355947 18 H 5.198803 5.554837 5.769334 7.005313 5.749573 19 H 2.148144 2.617748 1.105030 7.312191 8.261486 20 H 2.131490 3.063494 1.109917 7.212701 7.734549 21 H 2.167692 3.209888 1.108734 6.765353 7.827635 16 17 18 19 20 16 H 0.000000 17 H 5.008245 0.000000 18 H 3.308679 6.542682 0.000000 19 H 7.404728 5.042835 6.547442 0.000000 20 H 6.462223 5.120245 5.093164 1.812228 0.000000 21 H 7.066096 4.364477 6.357598 1.821695 1.788354 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065933 -2.133314 -0.075926 2 6 0 2.873144 -1.016807 0.207325 3 6 0 2.313765 0.268060 0.195216 4 6 0 0.939702 0.462078 -0.079574 5 6 0 0.147483 -0.674735 -0.378269 6 6 0 0.704967 -1.962382 -0.373244 7 6 0 0.337713 1.831822 -0.027228 8 8 0 1.289195 2.805872 -0.055676 9 8 0 -0.846304 2.094489 0.106538 10 8 0 -1.176960 -0.508978 -0.754968 11 6 0 -2.154185 -0.633279 0.222208 12 8 0 -1.924165 -1.024863 1.342050 13 6 0 -3.485852 -0.203754 -0.337947 14 1 0 2.498741 -3.146921 -0.068864 15 1 0 3.942392 -1.148661 0.437291 16 1 0 2.934977 1.149959 0.411451 17 1 0 0.059622 -2.820629 -0.612897 18 1 0 0.792789 3.646352 0.055922 19 1 0 -4.290736 -0.467904 0.371614 20 1 0 -3.459783 0.896122 -0.484612 21 1 0 -3.668149 -0.666602 -1.328821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0808985 0.7468249 0.4815775 Leave Link 202 at Tue Nov 11 00:43:11 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.8081220772 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:43:11 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70550006135 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:44:14 2003, MaxMem= 12582912 cpu: 62.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:44:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.567439346370 Leave Link 401 at Tue Nov 11 00:44:18 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.264371565947 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.264371565947 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 7.72D-03 BMatP= 7.72D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.35D-04 MaxDP=1.57D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.34D-04 CP: 9.99D-01 E= -648.274780756810 Delta-E= -0.010409190862 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274780756810 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 9.65D-04 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 7.72D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: 0.326D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.322D-01 0.968D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=1.28D-02 DE=-1.04D-02 OVMax= 2.17D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 9.41D-01 E= -648.273455186701 Delta-E= 0.001325570108 Rises=F Damp=F DIIS: error= 3.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274780756810 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 3.14D-03 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 2.68D-04 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.327D-02 0.739D+00 0.265D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: -0.496D-03 0.808D+00 0.192D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=7.69D-03 DE= 1.33D-03 OVMax= 1.31D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 9.99D-01 9.60D-01 4.40D-01 E= -648.274913033216 Delta-E= -0.001457846515 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274913033216 IErMin= 4 ErrMin= 6.34D-04 ErrMax= 6.34D-04 EMaxC= 1.00D-01 BMatC= 9.63D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.34D-03 Coeff-Com: -0.273D-03 0.274D+00-0.838D-01 0.810D+00 Coeff-En: 0.000D+00 0.318D+00 0.000D+00 0.682D+00 Coeff: -0.272D-03 0.274D+00-0.833D-01 0.809D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=1.95D-03 DE=-1.46D-03 OVMax= 3.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 9.72D-01 2.75D-01 7.93D-01 E= -648.274987680941 Delta-E= -0.000074647725 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274987680941 IErMin= 5 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 9.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.177D+00-0.623D-01 0.560D+00 0.325D+00 Coeff: -0.162D-04 0.177D+00-0.623D-01 0.560D+00 0.325D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=2.44D-04 DE=-7.46D-05 OVMax= 4.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.274982458876 Delta-E= 0.000005222065 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274982458876 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=2.44D-04 DE= 5.22D-06 OVMax= 6.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 E= -648.274981106704 Delta-E= 0.000001352171 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.274982458876 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 8.04D-05 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D+00 0.259D+00 Coeff: 0.741D+00 0.259D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=2.97D-04 DE= 1.35D-06 OVMax= 5.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 7.41D-01 E= -648.274982755673 Delta-E= -0.000001648969 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.274982755673 IErMin= 3 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.114D+00 0.764D+00 Coeff: 0.122D+00 0.114D+00 0.764D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.96D-05 DE=-1.65D-06 OVMax= 4.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 7.63D-01 9.28D-01 E= -648.274982769144 Delta-E= -0.000000013471 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.274982769144 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01 0.502D-01 0.495D+00 0.443D+00 Coeff: 0.117D-01 0.502D-01 0.495D+00 0.443D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=2.05D-05 DE=-1.35D-08 OVMax= 3.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 7.66D-01 9.28D-01 4.65D-01 E= -648.274982776487 Delta-E= -0.000000007343 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.274982776487 IErMin= 5 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 9.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.296D-01 0.321D+00 0.340D+00 0.310D+00 Coeff: -0.114D-02 0.296D-01 0.321D+00 0.340D+00 0.310D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.12D-05 DE=-7.34D-09 OVMax= 1.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 7.67D-01 9.29D-01 4.95D-01 4.02D-01 E= -648.274982778150 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.274982778150 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.124D-01 0.139D+00 0.157D+00 0.194D+00 0.499D+00 Coeff: -0.164D-02 0.124D-01 0.139D+00 0.157D+00 0.194D+00 0.499D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=1.58D-06 DE=-1.66D-09 OVMax= 3.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 7.67D-01 9.29D-01 4.93D-01 4.27D-01 CP: 7.64D-01 E= -648.274982778203 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.274982778203 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-03 0.560D-02 0.637D-01 0.747D-01 0.104D+00 0.342D+00 Coeff-Com: 0.411D+00 Coeff: -0.974D-03 0.560D-02 0.637D-01 0.747D-01 0.104D+00 0.342D+00 Coeff: 0.411D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=5.75D-07 DE=-5.30D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 7.67D-01 9.29D-01 4.94D-01 4.36D-01 CP: 7.58D-01 6.67D-01 E= -648.274982778290 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.274982778290 IErMin= 8 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.208D-02 0.243D-01 0.293D-01 0.436D-01 0.157D+00 Coeff-Com: 0.263D+00 0.481D+00 Coeff: -0.431D-03 0.208D-02 0.243D-01 0.293D-01 0.436D-01 0.157D+00 Coeff: 0.263D+00 0.481D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.00D-07 DE=-8.66D-11 OVMax= 6.24D-07 SCF Done: E(RB-VWN5+P8) = -648.274982778 A.U. after 13 cycles Convg = 0.6785D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417743725358D+02 PE=-3.064976897080D+03 EE= 9.991194196890D+02 Leave Link 502 at Tue Nov 11 00:46:48 2003, MaxMem= 12582912 cpu: 149.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:46:49 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:46:49 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.60626119D-01 1.00430652D-01-5.63060409D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082277 -0.000183664 0.000041763 2 6 -0.000111467 0.000080337 -0.000021588 3 6 -0.000467655 0.000208941 0.000113599 4 6 -0.000347950 0.000038979 0.001678634 5 6 0.001099288 0.000784189 0.000257976 6 6 -0.000520777 0.000055913 0.000203625 7 6 -0.001464878 -0.002375758 -0.007031110 8 8 -0.000208519 0.001252129 0.001781455 9 8 0.001423646 0.000324998 0.002983002 10 8 -0.002481168 -0.001753166 0.000696671 11 6 0.002954547 0.000300955 -0.001574120 12 8 -0.000693017 0.000501282 0.000652299 13 6 0.000495214 0.000198893 0.000352515 14 1 0.000305516 0.000881038 -0.000006313 15 1 0.000914939 0.000193184 0.000278711 16 1 0.000683926 -0.000860471 0.000146125 17 1 -0.000376041 0.000647481 -0.000201677 18 1 -0.000234367 -0.000037143 0.000120277 19 1 -0.000671505 0.000111230 0.000653650 20 1 -0.000096218 -0.000753832 -0.000273005 21 1 -0.000285791 0.000384487 -0.000852490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031110 RMS 0.001305218 Leave Link 716 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002137145 RMS 0.000687803 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.54D-01 RLast= 1.78D-01 DXMaxT set to 5.34D-01 Eigenvalues --- 0.00380 0.00787 0.01056 0.01404 0.01662 Eigenvalues --- 0.01917 0.02003 0.02072 0.02113 0.02118 Eigenvalues --- 0.02139 0.02148 0.02165 0.02223 0.02234 Eigenvalues --- 0.04511 0.07311 0.07706 0.15323 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16211 0.22005 0.22356 0.23357 0.24623 Eigenvalues --- 0.24969 0.24988 0.24998 0.25000 0.25379 Eigenvalues --- 0.26189 0.32536 0.33773 0.33895 0.34208 Eigenvalues --- 0.34575 0.34923 0.34951 0.35000 0.36309 Eigenvalues --- 0.40276 0.41477 0.42726 0.44988 0.45878 Eigenvalues --- 0.46303 0.47614 0.50951 0.51301 0.53581 Eigenvalues --- 0.94295 0.958771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02683646D-04. Quartic linear search produced a step of -0.19748. Iteration 1 RMS(Cart)= 0.07755746 RMS(Int)= 0.00309555 Iteration 2 RMS(Cart)= 0.00449330 RMS(Int)= 0.00023193 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00023167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65801 -0.00075 0.00001 0.00145 0.00146 2.65947 R2 2.65225 -0.00090 0.00019 -0.00040 -0.00021 2.65204 R3 2.08279 -0.00093 -0.00049 0.00646 0.00598 2.08877 R4 2.64827 -0.00089 0.00013 0.00059 0.00072 2.64899 R5 2.08176 -0.00098 -0.00046 0.00610 0.00564 2.08740 R6 2.67328 -0.00064 0.00000 0.00122 0.00122 2.67450 R7 2.07905 -0.00111 -0.00042 0.00535 0.00493 2.08398 R8 2.67860 -0.00027 -0.00137 0.01381 0.01244 2.69103 R9 2.82912 -0.00091 -0.00077 0.00712 0.00635 2.83547 R10 2.65158 -0.00079 -0.00056 0.00707 0.00651 2.65809 R11 2.62089 -0.00102 0.00222 -0.02432 -0.02210 2.59878 R12 2.07912 -0.00076 -0.00040 0.00561 0.00521 2.08433 R13 2.57371 0.00116 -0.00084 0.00920 0.00836 2.58207 R14 2.30576 0.00119 0.00020 -0.00184 -0.00164 2.30413 R15 1.85663 -0.00015 -0.00041 0.00357 0.00316 1.85979 R16 2.62209 0.00194 -0.00144 0.01645 0.01501 2.63710 R17 2.28359 -0.00067 0.00079 -0.00892 -0.00814 2.27546 R18 2.84816 -0.00054 -0.00046 0.00532 0.00486 2.85302 R19 2.08820 -0.00094 -0.00058 0.00686 0.00629 2.09449 R20 2.09744 -0.00077 -0.00045 0.00592 0.00547 2.10291 R21 2.09520 -0.00098 -0.00052 0.00632 0.00580 2.10100 A1 2.09726 0.00005 -0.00021 0.00185 0.00163 2.09889 A2 2.09827 -0.00001 0.00019 -0.00176 -0.00157 2.09670 A3 2.08765 -0.00003 0.00002 -0.00008 -0.00006 2.08759 A4 2.09089 0.00004 0.00016 -0.00154 -0.00139 2.08950 A5 2.09909 -0.00003 -0.00004 0.00028 0.00024 2.09933 A6 2.09320 -0.00001 -0.00013 0.00127 0.00114 2.09435 A7 2.11196 -0.00011 -0.00020 0.00146 0.00124 2.11320 A8 2.10349 0.00002 -0.00024 0.00302 0.00278 2.10627 A9 2.06768 0.00009 0.00045 -0.00455 -0.00410 2.06358 A10 2.06441 0.00018 -0.00026 0.00332 0.00305 2.06746 A11 2.10512 0.00037 0.00086 -0.00495 -0.00408 2.10104 A12 2.11345 -0.00055 -0.00062 0.00173 0.00112 2.11457 A13 2.10968 -0.00039 0.00103 -0.01040 -0.00939 2.10029 A14 2.08876 0.00074 -0.00079 0.00748 0.00669 2.09545 A15 2.08296 -0.00035 -0.00020 0.00326 0.00306 2.08601 A16 2.09184 0.00023 -0.00049 0.00505 0.00454 2.09638 A17 2.11755 0.00003 -0.00020 0.00271 0.00252 2.12007 A18 2.07376 -0.00026 0.00070 -0.00781 -0.00711 2.06666 A19 1.95271 0.00080 0.00036 0.00193 0.00114 1.95385 A20 2.20307 -0.00034 -0.00154 0.01600 0.01329 2.21636 A21 2.12499 -0.00022 0.00165 -0.01268 -0.01218 2.11280 A22 1.83016 0.00037 0.00149 -0.01859 -0.01710 1.81305 A23 2.06074 0.00062 -0.00120 0.01003 0.00883 2.06956 A24 2.15028 -0.00084 -0.00018 0.00008 -0.00010 2.15018 A25 1.91240 0.00005 0.00092 -0.00956 -0.00865 1.90375 A26 2.22049 0.00079 -0.00076 0.00945 0.00868 2.22917 A27 1.91430 0.00015 -0.00044 0.00391 0.00346 1.91776 A28 1.88680 -0.00035 0.00201 -0.01994 -0.01794 1.86886 A29 1.93741 -0.00010 -0.00034 0.00324 0.00288 1.94029 A30 1.91648 0.00009 -0.00081 0.00763 0.00682 1.92330 A31 1.93297 0.00003 -0.00036 0.00421 0.00383 1.93680 A32 1.87491 0.00018 -0.00001 0.00035 0.00032 1.87523 D1 0.00278 0.00003 -0.00046 0.00324 0.00280 0.00558 D2 -3.13768 0.00001 0.00005 -0.00139 -0.00134 -3.13902 D3 3.14102 0.00004 -0.00003 0.00258 0.00258 -3.13959 D4 0.00056 0.00002 0.00048 -0.00205 -0.00156 -0.00100 D5 -0.00788 0.00003 -0.00003 0.00456 0.00457 -0.00331 D6 3.12483 0.00002 0.00069 -0.00120 -0.00051 3.12433 D7 3.13704 0.00002 -0.00046 0.00522 0.00479 -3.14135 D8 -0.01343 0.00001 0.00026 -0.00054 -0.00028 -0.01371 D9 0.01600 -0.00006 -0.00023 -0.00054 -0.00079 0.01521 D10 -3.13772 -0.00007 0.00084 -0.00729 -0.00649 3.13897 D11 -3.12673 -0.00004 -0.00074 0.00408 0.00335 -3.12338 D12 0.00273 -0.00005 0.00033 -0.00267 -0.00236 0.00038 D13 -0.02888 0.00003 0.00138 -0.00975 -0.00840 -0.03728 D14 3.09128 -0.00002 0.00062 -0.00399 -0.00340 3.08788 D15 3.12460 0.00004 0.00033 -0.00319 -0.00288 3.12172 D16 -0.03843 -0.00001 -0.00043 0.00258 0.00212 -0.03630 D17 0.02367 0.00003 -0.00187 0.01752 0.01562 0.03929 D18 -3.05323 0.00002 -0.00245 0.01123 0.00878 -3.04445 D19 -3.09638 0.00007 -0.00113 0.01181 0.01064 -3.08574 D20 0.10991 0.00006 -0.00170 0.00552 0.00380 0.11371 D21 0.28570 0.00152 0.01917 -0.10214 -0.08271 0.20299 D22 -2.78189 -0.00209 0.00598 -0.18190 -0.17618 -2.95807 D23 -2.87793 0.00148 0.01839 -0.09619 -0.07754 -2.95548 D24 0.33766 -0.00214 0.00520 -0.17595 -0.17102 0.16664 D25 -0.00564 -0.00006 0.00122 -0.01512 -0.01388 -0.01952 D26 -3.13858 -0.00005 0.00052 -0.00955 -0.00901 3.13560 D27 3.07147 -0.00002 0.00177 -0.00870 -0.00694 3.06453 D28 -0.06147 -0.00001 0.00107 -0.00313 -0.00207 -0.06353 D29 -1.68070 0.00092 -0.01086 0.13562 0.12477 -1.55593 D30 1.52459 0.00092 -0.01147 0.12994 0.11845 1.64305 D31 -3.06429 -0.00179 -0.00449 -0.05767 -0.06158 -3.12587 D32 0.00711 0.00163 0.00801 0.01935 0.02677 0.03388 D33 -0.15125 0.00014 0.00581 -0.05572 -0.04992 -0.20118 D34 2.98430 -0.00013 0.00406 -0.06121 -0.05713 2.92717 D35 2.96765 0.00010 0.00235 -0.01483 -0.01247 2.95518 D36 -1.22627 0.00008 0.00232 -0.01526 -0.01294 -1.23921 D37 0.82592 0.00003 0.00333 -0.02502 -0.02168 0.80424 D38 -0.18029 -0.00020 0.00052 -0.02065 -0.02013 -0.20042 D39 1.90898 -0.00021 0.00049 -0.02108 -0.02060 1.88837 D40 -2.32202 -0.00026 0.00150 -0.03084 -0.02934 -2.35136 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.275170 0.001800 NO RMS Displacement 0.077451 0.001200 NO Predicted change in Energy=-5.093598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:47:19 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912922 -2.339846 0.066684 2 6 0 -2.780124 -1.268976 -0.219298 3 6 0 -2.292303 0.045022 -0.198115 4 6 0 -0.933045 0.315138 0.089086 5 6 0 -0.075730 -0.777676 0.403158 6 6 0 -0.566611 -2.095614 0.378653 7 6 0 -0.412033 1.721392 0.040138 8 8 0 -1.422132 2.637562 -0.045299 9 8 0 0.754275 2.073680 0.087977 10 8 0 1.220575 -0.544667 0.798783 11 6 0 2.212527 -0.462751 -0.179337 12 8 0 2.034775 -0.781335 -1.326862 13 6 0 3.473057 0.089738 0.441286 14 1 0 -2.289892 -3.378773 0.050051 15 1 0 -3.840448 -1.460564 -0.462515 16 1 0 -2.957258 0.895793 -0.422123 17 1 0 0.126574 -2.918406 0.621708 18 1 0 -0.953862 3.502288 -0.084586 19 1 0 4.319718 -0.017694 -0.265876 20 1 0 3.286781 1.165430 0.657007 21 1 0 3.696789 -0.410301 1.408763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407334 0.000000 3 C 2.429330 1.401787 0.000000 4 C 2.830124 2.452798 1.415285 0.000000 5 C 2.434926 2.818257 2.439581 1.424034 0.000000 6 C 1.403398 2.437317 2.809448 2.455575 1.406601 7 C 4.329783 3.823279 2.530296 1.500466 2.547591 8 O 5.002800 4.139499 2.738944 2.377166 3.698346 9 O 5.156899 4.874397 3.671368 2.437113 2.986382 10 O 3.684757 4.191265 3.698899 2.425080 1.375216 11 C 4.539090 5.057485 4.533396 3.251428 2.382142 12 O 4.467128 4.964649 4.547586 3.466283 2.728959 13 C 5.920471 6.433098 5.800880 4.425899 3.653458 14 H 1.105329 2.182687 3.432778 3.935421 3.434080 15 H 2.183700 1.104603 2.175649 3.451141 3.922859 16 H 3.434957 2.181453 1.102794 2.167010 3.432898 17 H 2.191421 3.446274 3.912158 3.444167 2.161346 18 H 5.922263 5.110610 3.709043 3.191945 4.396260 19 H 6.659489 7.209413 6.612666 5.275253 4.510559 20 H 6.298599 6.595573 5.754366 4.341942 3.891861 21 H 6.082202 6.733373 6.217605 4.868591 3.921494 6 7 8 9 10 6 C 0.000000 7 C 3.835104 0.000000 8 O 4.828520 1.366370 0.000000 9 O 4.383178 1.219291 2.252215 0.000000 10 O 2.403327 2.894127 4.221724 2.752893 0.000000 11 C 3.271269 3.421543 4.779189 2.937930 1.395492 12 O 3.376880 3.757552 5.028068 3.434030 2.288515 13 C 4.593322 4.232864 5.539950 3.384173 2.367266 14 H 2.173516 5.434900 6.079341 6.244809 4.573416 15 H 3.439311 4.704416 4.776710 5.822834 5.295629 16 H 3.912154 2.715413 2.352098 3.927225 4.584738 17 H 1.102981 4.707021 5.806218 5.059625 2.619700 18 H 5.630369 1.865670 0.984160 2.233480 4.678286 19 H 5.348774 5.050498 6.329919 4.148667 3.319019 20 H 5.055741 3.790890 4.983399 2.749963 2.685841 21 H 4.698722 4.826973 6.132465 4.070998 2.553775 11 12 13 14 15 11 C 0.000000 12 O 1.204120 0.000000 13 C 1.509753 2.440035 0.000000 14 H 5.369132 5.229275 6.737597 0.000000 15 H 6.141198 5.977181 7.530448 2.519221 0.000000 16 H 5.350818 5.343379 6.537901 4.352039 2.516758 17 H 3.320108 3.464856 4.503380 2.525477 4.363268 18 H 5.075089 5.368857 5.614237 7.010856 5.753703 19 H 2.155417 2.632452 1.108357 7.421833 8.289080 20 H 2.122373 3.048467 1.112811 7.219243 7.677667 21 H 2.174362 3.222360 1.111803 6.818965 7.836752 16 17 18 19 20 16 H 0.000000 17 H 5.014750 0.000000 18 H 3.304745 6.549160 0.000000 19 H 7.335751 5.175364 6.343011 0.000000 20 H 6.342338 5.163901 4.898359 1.821662 0.000000 21 H 7.023843 4.433564 6.258355 1.829370 1.793369 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249544 -1.990400 -0.065316 2 6 0 2.957752 -0.802291 0.194350 3 6 0 2.284027 0.426817 0.174509 4 6 0 0.894391 0.494107 -0.085139 5 6 0 0.198577 -0.714562 -0.372948 6 6 0 0.875970 -1.947093 -0.349823 7 6 0 0.175869 1.810385 -0.034796 8 8 0 1.043804 2.864135 0.022373 9 8 0 -1.029954 1.989357 -0.059888 10 8 0 -1.125606 -0.675952 -0.742091 11 6 0 -2.098816 -0.728874 0.256638 12 8 0 -1.853369 -1.006753 1.402257 13 6 0 -3.438569 -0.371253 -0.340457 14 1 0 2.773594 -2.963475 -0.049556 15 1 0 4.039387 -0.835668 0.415934 16 1 0 2.822860 1.367218 0.378129 17 1 0 0.304762 -2.864095 -0.572072 18 1 0 0.455867 3.652185 0.065710 19 1 0 -4.246089 -0.593176 0.385570 20 1 0 -3.414848 0.717854 -0.567684 21 1 0 -3.607000 -0.908160 -1.299347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0950845 0.7461179 0.4858503 Leave Link 202 at Tue Nov 11 00:47:20 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.9145407809 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:47:20 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70036899612 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:48:20 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:48:21 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.573073023593 Leave Link 401 at Tue Nov 11 00:48:24 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.224320271935 DIIS: error= 7.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.224320271935 IErMin= 1 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.54D-03 MaxDP=4.67D-02 OVMax= 5.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.96D-01 E= -648.274493902171 Delta-E= -0.050173630236 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.274493902171 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 3.95D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.174D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.171D-01 0.983D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=1.88D-02 DE=-5.02D-02 OVMax= 3.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.92D-04 CP: 9.97D-01 9.50D-01 E= -648.271339242376 Delta-E= 0.003154659795 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.274493902171 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 8.85D-04 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: -0.230D-02 0.715D+00 0.288D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.261D-03 0.792D+00 0.208D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=1.27D-02 DE= 3.15D-03 OVMax= 2.17D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.68D-05 CP: 9.96D-01 9.60D-01 4.30D-01 E= -648.275059193095 Delta-E= -0.003719950718 Rises=F Damp=F DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275059193095 IErMin= 4 ErrMin= 9.23D-04 ErrMax= 9.23D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: -0.474D-03 0.283D+00-0.659D-02 0.724D+00 Coeff-En: 0.000D+00 0.146D+00 0.000D+00 0.854D+00 Coeff: -0.469D-03 0.282D+00-0.653D-02 0.725D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.47D-03 DE=-3.72D-03 OVMax= 2.85D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 9.96D-01 9.71D-01 3.07D-01 6.88D-01 E= -648.275166216191 Delta-E= -0.000107023096 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275166216191 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.857D-04 0.178D+00-0.106D-01 0.498D+00 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.856D-04 0.178D+00-0.106D-01 0.498D+00 0.336D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=6.68D-04 DE=-1.07D-04 OVMax= 9.75D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 7.44D-06 CP: 9.96D-01 9.71D-01 3.11D-01 7.32D-01 3.60D-01 E= -648.275177743307 Delta-E= -0.000011527115 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275177743307 IErMin= 6 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.101D+00-0.723D-02 0.289D+00 0.232D+00 0.385D+00 Coeff: -0.239D-04 0.101D+00-0.723D-02 0.289D+00 0.232D+00 0.385D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=2.66D-04 DE=-1.15D-05 OVMax= 4.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275109717848 Delta-E= 0.000068025458 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275109717848 IErMin= 1 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=2.66D-04 DE= 6.80D-05 OVMax= 4.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -648.275108768212 Delta-E= 0.000000949636 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275109717848 IErMin= 1 ErrMin= 2.98D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D+00 0.275D+00 Coeff: 0.725D+00 0.275D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=2.78D-04 DE= 9.50D-07 OVMax= 4.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 8.44D-01 E= -648.275109943041 Delta-E= -0.000001174829 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275109943041 IErMin= 3 ErrMin= 8.74D-06 ErrMax= 8.74D-06 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D+00 0.162D+00 0.613D+00 Coeff: 0.225D+00 0.162D+00 0.613D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.80D-05 DE=-1.17D-06 OVMax= 7.76D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 8.59D-01 8.41D-01 E= -648.275109961939 Delta-E= -0.000000018898 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275109961939 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-02 0.635D-01 0.485D+00 0.445D+00 Coeff: 0.597D-02 0.635D-01 0.485D+00 0.445D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=2.55D-05 DE=-1.89D-08 OVMax= 2.88D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 8.65D-01 8.75D-01 4.50D-01 E= -648.275109980746 Delta-E= -0.000000018806 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275109980746 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 7.64D-10 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.375D-01 0.304D+00 0.294D+00 0.366D+00 Coeff: -0.165D-02 0.375D-01 0.304D+00 0.294D+00 0.366D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=7.38D-06 DE=-1.88D-08 OVMax= 1.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.69D-08 CP: 1.00D+00 8.65D-01 8.74D-01 4.60D-01 5.37D-01 E= -648.275109981319 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275109981319 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02 0.176D-01 0.149D+00 0.149D+00 0.282D+00 0.405D+00 Coeff: -0.215D-02 0.176D-01 0.149D+00 0.149D+00 0.282D+00 0.405D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=2.44D-06 DE=-5.73D-10 OVMax= 4.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 8.66D-01 8.74D-01 4.57D-01 5.59D-01 CP: 5.03D-01 E= -648.275109981389 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275109981389 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.722D-02 0.628D-01 0.643D-01 0.141D+00 0.263D+00 Coeff-Com: 0.463D+00 Coeff: -0.108D-02 0.722D-02 0.628D-01 0.643D-01 0.141D+00 0.263D+00 Coeff: 0.463D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=5.28D-07 DE=-7.03D-11 OVMax= 7.42D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 8.66D-01 8.75D-01 4.60D-01 5.51D-01 CP: 5.40D-01 6.79D-01 E= -648.275109981346 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275109981389 IErMin= 8 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 9.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.217D-02 0.197D-01 0.207D-01 0.491D-01 0.101D+00 Coeff-Com: 0.245D+00 0.562D+00 Coeff: -0.410D-03 0.217D-02 0.197D-01 0.207D-01 0.491D-01 0.101D+00 Coeff: 0.245D+00 0.562D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=1.77D-07 DE= 4.30D-11 OVMax= 3.18D-07 SCF Done: E(RB-VWN5+P8) = -648.275109981 A.U. after 14 cycles Convg = 0.4490D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417304556943D+02 PE=-3.067136995238D+03 EE= 1.000216888781D+03 Leave Link 502 at Tue Nov 11 00:51:02 2003, MaxMem= 12582912 cpu: 157.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:51:03 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:51:04 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:51:33 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.36412228D-01 9.89474079D-02-5.21591371D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827142 -0.001624509 -0.000080886 2 6 -0.001313652 -0.000102247 0.000073132 3 6 -0.000528583 0.001007082 -0.001326207 4 6 0.002108060 0.000164858 -0.001286848 5 6 -0.007529476 0.001249887 -0.003085993 6 6 0.001872503 0.000915295 0.001758146 7 6 -0.006556313 -0.001961089 0.004711367 8 8 0.002684558 0.000290241 -0.001106053 9 8 0.003579843 -0.000880124 -0.001424258 10 8 0.003745545 -0.001867922 0.000384423 11 6 0.004247454 0.002908280 0.005652695 12 8 -0.001724709 -0.000822268 -0.003583154 13 6 0.000287067 -0.000131409 0.000245870 14 1 0.001122641 0.002693019 -0.000079748 15 1 0.002740122 0.000535988 0.000880538 16 1 0.001466825 -0.002470856 0.000368948 17 1 -0.001598032 0.001670811 -0.000545083 18 1 -0.001846168 -0.000711826 -0.000079808 19 1 -0.002231682 0.000381732 0.002067010 20 1 0.000973876 -0.002375813 -0.000797820 21 1 -0.000672737 0.001130868 -0.002746272 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529476 RMS 0.002310574 Leave Link 716 at Tue Nov 11 00:51:33 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004576946 RMS 0.001475007 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 2.50D-01 RLast= 3.45D-01 DXMaxT set to 2.67D-01 Eigenvalues --- 0.00343 0.00792 0.01054 0.01344 0.01663 Eigenvalues --- 0.01993 0.02068 0.02112 0.02117 0.02135 Eigenvalues --- 0.02148 0.02164 0.02204 0.02222 0.02276 Eigenvalues --- 0.05827 0.07281 0.07819 0.15699 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16284 0.22007 0.22287 0.23495 0.24636 Eigenvalues --- 0.24991 0.24998 0.24999 0.25107 0.25566 Eigenvalues --- 0.26793 0.32596 0.33850 0.33975 0.34272 Eigenvalues --- 0.34668 0.34928 0.34952 0.35024 0.39228 Eigenvalues --- 0.41324 0.42264 0.44011 0.44984 0.45985 Eigenvalues --- 0.46294 0.47628 0.51097 0.52984 0.54982 Eigenvalues --- 0.94749 0.983501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22584081D-04. Quartic linear search produced a step of -0.41841. Iteration 1 RMS(Cart)= 0.03122878 RMS(Int)= 0.00063418 Iteration 2 RMS(Cart)= 0.00086071 RMS(Int)= 0.00005728 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65947 -0.00172 -0.00061 -0.00151 -0.00212 2.65735 R2 2.65204 -0.00141 0.00009 -0.00194 -0.00185 2.65019 R3 2.08877 -0.00291 -0.00250 -0.00230 -0.00480 2.08397 R4 2.64899 -0.00165 -0.00030 -0.00170 -0.00200 2.64699 R5 2.08740 -0.00292 -0.00236 -0.00246 -0.00482 2.08258 R6 2.67450 -0.00112 -0.00051 -0.00096 -0.00148 2.67302 R7 2.08398 -0.00286 -0.00206 -0.00272 -0.00478 2.07920 R8 2.69103 -0.00304 -0.00520 0.00128 -0.00393 2.68711 R9 2.83547 -0.00386 -0.00266 -0.00391 -0.00657 2.82890 R10 2.65809 -0.00291 -0.00272 -0.00091 -0.00363 2.65446 R11 2.59878 0.00458 0.00925 -0.00392 0.00533 2.60411 R12 2.08433 -0.00237 -0.00218 -0.00172 -0.00390 2.08043 R13 2.58207 -0.00083 -0.00350 0.00286 -0.00064 2.58143 R14 2.30413 0.00312 0.00069 0.00128 0.00197 2.30609 R15 1.85979 -0.00150 -0.00132 -0.00033 -0.00166 1.85813 R16 2.63710 0.00010 -0.00628 0.00678 0.00050 2.63759 R17 2.27546 0.00389 0.00340 -0.00129 0.00211 2.27757 R18 2.85302 -0.00225 -0.00203 -0.00190 -0.00393 2.84909 R19 2.09449 -0.00306 -0.00263 -0.00248 -0.00511 2.08938 R20 2.10291 -0.00262 -0.00229 -0.00214 -0.00443 2.09848 R21 2.10100 -0.00303 -0.00243 -0.00271 -0.00514 2.09587 A1 2.09889 -0.00034 -0.00068 -0.00006 -0.00074 2.09815 A2 2.09670 0.00027 0.00066 0.00008 0.00073 2.09744 A3 2.08759 0.00007 0.00002 -0.00001 0.00001 2.08760 A4 2.08950 -0.00016 0.00058 -0.00063 -0.00004 2.08946 A5 2.09933 0.00010 -0.00010 0.00018 0.00008 2.09940 A6 2.09435 0.00006 -0.00048 0.00045 -0.00003 2.09432 A7 2.11320 -0.00008 -0.00052 0.00053 0.00000 2.11320 A8 2.10627 -0.00036 -0.00117 -0.00017 -0.00134 2.10493 A9 2.06358 0.00044 0.00171 -0.00027 0.00144 2.06502 A10 2.06746 -0.00007 -0.00128 0.00125 -0.00003 2.06742 A11 2.10104 0.00038 0.00171 -0.00053 0.00118 2.10222 A12 2.11457 -0.00030 -0.00047 -0.00064 -0.00111 2.11347 A13 2.10029 0.00035 0.00393 -0.00347 0.00046 2.10074 A14 2.09545 0.00258 -0.00280 0.00863 0.00583 2.10128 A15 2.08601 -0.00294 -0.00128 -0.00515 -0.00642 2.07959 A16 2.09638 0.00031 -0.00190 0.00259 0.00069 2.09707 A17 2.12007 -0.00031 -0.00105 0.00030 -0.00075 2.11931 A18 2.06666 0.00000 0.00297 -0.00288 0.00009 2.06675 A19 1.95385 0.00023 -0.00048 0.00108 0.00089 1.95475 A20 2.21636 -0.00214 -0.00556 0.00021 -0.00507 2.21130 A21 2.11280 0.00195 0.00510 -0.00126 0.00413 2.11693 A22 1.81305 0.00240 0.00716 0.00110 0.00826 1.82131 A23 2.06956 0.00024 -0.00369 0.00432 0.00063 2.07019 A24 2.15018 -0.00199 0.00004 -0.00475 -0.00471 2.14547 A25 1.90375 0.00156 0.00362 -0.00015 0.00347 1.90722 A26 2.22917 0.00043 -0.00363 0.00494 0.00130 2.23047 A27 1.91776 0.00012 -0.00145 0.00150 0.00006 1.91782 A28 1.86886 0.00068 0.00751 -0.00499 0.00252 1.87138 A29 1.94029 -0.00039 -0.00121 -0.00013 -0.00133 1.93896 A30 1.92330 -0.00046 -0.00285 0.00110 -0.00175 1.92155 A31 1.93680 -0.00006 -0.00160 0.00083 -0.00076 1.93604 A32 1.87523 0.00013 -0.00013 0.00149 0.00137 1.87660 D1 0.00558 0.00001 -0.00117 0.00148 0.00030 0.00588 D2 -3.13902 0.00005 0.00056 0.00061 0.00117 -3.13785 D3 -3.13959 0.00009 -0.00108 0.00380 0.00271 -3.13688 D4 -0.00100 0.00013 0.00065 0.00293 0.00358 0.00258 D5 -0.00331 0.00001 -0.00191 0.00269 0.00077 -0.00255 D6 3.12433 0.00011 0.00021 0.00284 0.00305 3.12738 D7 -3.14135 -0.00008 -0.00201 0.00039 -0.00163 3.14020 D8 -0.01371 0.00003 0.00012 0.00053 0.00065 -0.01306 D9 0.01521 -0.00026 0.00033 -0.00727 -0.00693 0.00828 D10 3.13897 0.00007 0.00272 -0.00104 0.00169 3.14066 D11 -3.12338 -0.00030 -0.00140 -0.00640 -0.00780 -3.13119 D12 0.00038 0.00003 0.00099 -0.00017 0.00082 0.00119 D13 -0.03728 0.00048 0.00352 0.00864 0.01218 -0.02511 D14 3.08788 0.00058 0.00142 0.01385 0.01529 3.10317 D15 3.12172 0.00016 0.00121 0.00256 0.00377 3.12549 D16 -0.03630 0.00026 -0.00089 0.00777 0.00689 -0.02942 D17 0.03929 -0.00045 -0.00653 -0.00448 -0.01101 0.02828 D18 -3.04445 -0.00017 -0.00367 -0.00453 -0.00819 -3.05264 D19 -3.08574 -0.00056 -0.00445 -0.00973 -0.01416 -3.09990 D20 0.11371 -0.00028 -0.00159 -0.00977 -0.01135 0.10236 D21 0.20299 -0.00107 0.03461 -0.06441 -0.02987 0.17312 D22 -2.95807 0.00105 0.07371 -0.06236 0.01142 -2.94665 D23 -2.95548 -0.00096 0.03245 -0.05905 -0.02667 -2.98215 D24 0.16664 0.00116 0.07156 -0.05699 0.01463 0.18127 D25 -0.01952 0.00021 0.00581 -0.00111 0.00469 -0.01483 D26 3.13560 0.00011 0.00377 -0.00127 0.00248 3.13808 D27 3.06453 0.00012 0.00290 -0.00061 0.00231 3.06684 D28 -0.06353 0.00002 0.00086 -0.00077 0.00011 -0.06343 D29 -1.55593 0.00093 -0.05221 0.08952 0.03731 -1.51862 D30 1.64305 0.00110 -0.04956 0.08942 0.03987 1.68292 D31 -3.12587 0.00103 0.02576 -0.00544 0.02019 -3.10567 D32 0.03388 -0.00090 -0.01120 -0.00737 -0.01844 0.01544 D33 -0.20118 0.00098 0.02089 0.00291 0.02382 -0.17736 D34 2.92717 0.00120 0.02390 0.00567 0.02956 2.95673 D35 2.95518 -0.00027 0.00522 -0.01667 -0.01146 2.94372 D36 -1.23921 -0.00035 0.00541 -0.01746 -0.01204 -1.25125 D37 0.80424 -0.00001 0.00907 -0.01869 -0.00963 0.79461 D38 -0.20042 -0.00005 0.00842 -0.01385 -0.00542 -0.20585 D39 1.88837 -0.00013 0.00862 -0.01464 -0.00601 1.88237 D40 -2.35136 0.00021 0.01228 -0.01587 -0.00359 -2.35495 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.182533 0.001800 NO RMS Displacement 0.031201 0.001200 NO Predicted change in Energy=-3.058169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:51:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911667 -2.339780 0.077466 2 6 0 -2.778751 -1.272311 -0.215963 3 6 0 -2.291938 0.041051 -0.204262 4 6 0 -0.935418 0.314359 0.088956 5 6 0 -0.077523 -0.775056 0.403842 6 6 0 -0.566662 -2.091720 0.387636 7 6 0 -0.418820 1.718834 0.049513 8 8 0 -1.427566 2.631852 -0.072465 9 8 0 0.749839 2.067496 0.092828 10 8 0 1.223231 -0.546980 0.797545 11 6 0 2.207348 -0.425388 -0.184727 12 8 0 2.010321 -0.684743 -1.345121 13 6 0 3.482232 0.073204 0.447066 14 1 0 -2.285877 -3.377073 0.066052 15 1 0 -3.836741 -1.465615 -0.456404 16 1 0 -2.957285 0.887107 -0.432487 17 1 0 0.126336 -2.911103 0.633365 18 1 0 -0.966809 3.499141 -0.121013 19 1 0 4.318512 -0.019097 -0.270276 20 1 0 3.322677 1.139755 0.711926 21 1 0 3.703271 -0.474496 1.385808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406210 0.000000 3 C 2.427413 1.400729 0.000000 4 C 2.828011 2.451198 1.414504 0.000000 5 C 2.432892 2.815680 2.437099 1.421957 0.000000 6 C 1.402418 2.434974 2.806355 2.452428 1.404679 7 C 4.324548 3.819253 2.527435 1.496990 2.541951 8 O 4.997395 4.133858 2.734366 2.374667 3.695471 9 O 5.148585 4.868327 3.667036 2.431789 2.976804 10 O 3.682422 4.191559 3.702136 2.429767 1.378036 11 C 4.549717 5.057612 4.523442 3.240233 2.385230 12 O 4.488305 4.955345 4.509741 3.425224 2.725091 13 C 5.920577 6.438161 5.810877 4.438696 3.659681 14 H 1.102787 2.180018 3.428801 3.930767 3.429493 15 H 2.180618 1.102054 2.172565 3.447231 3.917731 16 H 3.430185 2.177577 1.100266 2.165153 3.428594 17 H 2.188353 3.441879 3.907030 3.439085 2.157994 18 H 5.918205 5.104792 3.704225 3.191851 4.397165 19 H 6.657449 7.207263 6.611054 5.276744 4.511213 20 H 6.317283 6.626195 5.794002 4.381866 3.914432 21 H 6.059585 6.724492 6.223877 4.880733 3.917780 6 7 8 9 10 6 C 0.000000 7 C 3.828381 0.000000 8 O 4.823378 1.366034 0.000000 9 O 4.372546 1.220331 2.255418 0.000000 10 O 2.399576 2.896514 4.229493 2.748856 0.000000 11 C 3.286243 3.398428 4.750991 2.901007 1.395754 12 O 3.409233 3.690923 4.943533 3.351317 2.286811 13 C 4.591728 4.252570 5.560818 3.401272 2.368659 14 H 2.170541 5.427194 6.071496 6.233748 4.567094 15 H 3.434797 4.698814 4.768729 5.815604 5.293355 16 H 3.906544 2.714387 2.348146 3.925818 4.587624 17 H 1.100917 4.698339 5.799755 5.046522 2.611362 18 H 5.628194 1.870526 0.983282 2.245488 4.691601 19 H 5.347293 5.056183 6.331198 4.149836 3.316575 20 H 5.067007 3.843556 5.040479 2.804190 2.694453 21 H 4.673767 4.856750 6.172637 4.105640 2.549884 11 12 13 14 15 11 C 0.000000 12 O 1.205238 0.000000 13 C 1.507675 2.439864 0.000000 14 H 5.381859 5.262829 6.732062 0.000000 15 H 6.138966 5.965544 7.533365 2.516308 0.000000 16 H 5.334554 5.289680 6.550070 4.345407 2.511836 17 H 3.343451 3.524270 4.494756 2.521457 4.356950 18 H 5.047897 5.278885 5.643910 7.004088 5.744372 19 H 2.151605 2.631753 1.105651 7.416676 8.284638 20 H 2.120759 3.046722 1.110469 7.230129 7.707803 21 H 2.169511 3.219978 1.109085 6.785029 7.824823 16 17 18 19 20 16 H 0.000000 17 H 5.007111 0.000000 18 H 3.298747 6.546395 0.000000 19 H 7.333808 5.172486 6.350976 0.000000 20 H 6.388383 5.160642 4.965902 1.816411 0.000000 21 H 7.037270 4.392914 6.314266 1.824425 1.790188 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261898 -1.981224 -0.057444 2 6 0 2.961503 -0.788246 0.197081 3 6 0 2.279565 0.435058 0.174073 4 6 0 0.891485 0.492321 -0.091966 5 6 0 0.203873 -0.721384 -0.367775 6 6 0 0.888706 -1.947504 -0.340260 7 6 0 0.167244 1.802173 -0.064730 8 8 0 1.026902 2.860582 0.017770 9 8 0 -1.041610 1.967689 -0.086677 10 8 0 -1.124256 -0.702394 -0.734780 11 6 0 -2.095036 -0.711923 0.268029 12 8 0 -1.836925 -0.914179 1.427800 13 6 0 -3.443828 -0.426614 -0.342251 14 1 0 2.790385 -2.948910 -0.036860 15 1 0 4.041314 -0.813044 0.415976 16 1 0 2.812343 1.377165 0.371978 17 1 0 0.324172 -2.867831 -0.555476 18 1 0 0.440113 3.648338 0.062090 19 1 0 -4.241287 -0.630437 0.395977 20 1 0 -3.454604 0.646090 -0.629186 21 1 0 -3.597783 -1.020888 -1.265943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1033988 0.7448457 0.4878984 Leave Link 202 at Tue Nov 11 00:51:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.7836888683 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:51:35 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70090873239 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:52:35 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:52:36 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.577202702743 Leave Link 401 at Tue Nov 11 00:52:39 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.270294999248 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.270294999248 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.08D-04 MaxDP=2.23D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.07D-04 CP: 1.00D+00 E= -648.275547605854 Delta-E= -0.005252606606 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275547605854 IErMin= 2 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.596D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.593D-02 0.994D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=1.96D-03 DE=-5.25D-03 OVMax= 3.03D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.72D-05 CP: 1.00D+00 9.54D-01 E= -648.275520060312 Delta-E= 0.000027545542 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275547605854 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 8.82D-05 BMatP= 5.99D-05 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.329D-02 0.556D+00 0.447D+00 Coeff-En: 0.000D+00 0.611D+00 0.389D+00 Coeff: -0.107D-02 0.593D+00 0.408D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.74D-03 DE= 2.75D-05 OVMax= 3.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 9.69D-01 4.48D-01 E= -648.275585464079 Delta-E= -0.000065403767 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275585464079 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 5.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.215D-03 0.253D+00 0.276D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.215D-03 0.253D+00 0.276D+00 0.471D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=5.92D-04 DE=-6.54D-05 OVMax= 1.24D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.98D-06 CP: 1.00D+00 9.73D-01 5.01D-01 4.45D-01 E= -648.275594940838 Delta-E= -0.000009476759 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275594940838 IErMin= 5 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-05 0.166D+00 0.186D+00 0.334D+00 0.313D+00 Coeff: 0.477D-05 0.166D+00 0.186D+00 0.334D+00 0.313D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.35D-04 DE=-9.48D-06 OVMax= 4.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.275524211213 Delta-E= 0.000070729625 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275524211213 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.35D-04 DE= 7.07D-05 OVMax= 2.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -648.275524025407 Delta-E= 0.000000185806 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275524211213 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D+00 0.326D+00 Coeff: 0.674D+00 0.326D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.38D-04 DE= 1.86D-07 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 9.49D-01 E= -648.275524337026 Delta-E= -0.000000311618 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275524337026 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-01 0.274D+00 0.649D+00 Coeff: 0.767D-01 0.274D+00 0.649D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=4.52D-05 DE=-3.12D-07 OVMax= 8.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 9.66D-01 7.26D-01 E= -648.275524384191 Delta-E= -0.000000047166 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275524384191 IErMin= 4 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02 0.165D+00 0.447D+00 0.387D+00 Coeff: 0.116D-02 0.165D+00 0.447D+00 0.387D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.62D-05 DE=-4.72D-08 OVMax= 2.95D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 9.69D-01 7.38D-01 4.63D-01 E= -648.275524392519 Delta-E= -0.000000008328 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275524392519 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.911D-01 0.253D+00 0.248D+00 0.411D+00 Coeff: -0.274D-02 0.911D-01 0.253D+00 0.248D+00 0.411D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=4.29D-06 DE=-8.33D-09 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 9.70D-01 7.41D-01 4.82D-01 5.46D-01 E= -648.275524392978 Delta-E= -0.000000000459 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275524392978 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.423D-01 0.119D+00 0.122D+00 0.277D+00 0.442D+00 Coeff: -0.181D-02 0.423D-01 0.119D+00 0.122D+00 0.277D+00 0.442D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.18D-06 DE=-4.59D-10 OVMax= 2.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 9.70D-01 7.39D-01 4.69D-01 5.81D-01 CP: 5.39D-01 E= -648.275524392964 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -648.275524392978 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-03 0.180D-01 0.512D-01 0.538D-01 0.145D+00 0.330D+00 Coeff-Com: 0.403D+00 Coeff: -0.906D-03 0.180D-01 0.512D-01 0.538D-01 0.145D+00 0.330D+00 Coeff: 0.403D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=5.28D-07 DE= 1.48D-11 OVMax= 8.94D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 9.99D-09 CP: 1.00D+00 9.70D-01 7.39D-01 4.70D-01 5.70D-01 CP: 6.21D-01 6.04D-01 E= -648.275524392964 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -648.275524392978 IErMin= 8 ErrMin= 5.62D-08 ErrMax= 5.62D-08 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.604D-02 0.176D-01 0.187D-01 0.557D-01 0.151D+00 Coeff-Com: 0.256D+00 0.495D+00 Coeff: -0.373D-03 0.604D-02 0.176D-01 0.187D-01 0.557D-01 0.151D+00 Coeff: 0.256D+00 0.495D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=1.86D-07 DE=-9.09D-13 OVMax= 3.41D-07 SCF Done: E(RB-VWN5+P8) = -648.275524393 A.U. after 13 cycles Convg = 0.5463D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417635400326D+02 PE=-3.068930378592D+03 EE= 1.001107625298D+03 Leave Link 502 at Tue Nov 11 00:55:09 2003, MaxMem= 12582912 cpu: 148.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:55:10 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:55:10 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:55:40 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.30681549D-01 6.78248610D-02-5.31047710D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513108 -0.000969407 -0.000030413 2 6 -0.000668915 -0.000025450 -0.000119671 3 6 -0.000340283 0.000360779 -0.000226742 4 6 0.001492908 0.000246582 -0.000193060 5 6 -0.004414508 0.001565539 -0.002056925 6 6 0.001366793 0.000413522 0.001293049 7 6 -0.003878842 -0.000839473 -0.001113889 8 8 0.002100808 0.000090434 0.000574724 9 8 0.001671956 -0.000071950 0.000700095 10 8 0.002841919 -0.002030815 0.000630457 11 6 0.001453500 0.001364626 0.003269516 12 8 -0.000681559 -0.000297132 -0.002196506 13 6 -0.000432371 -0.000115786 0.000154768 14 1 0.000507029 0.001187453 0.000020977 15 1 0.001200722 0.000249522 0.000340292 16 1 0.000638431 -0.001130045 0.000092458 17 1 -0.000688577 0.000697734 -0.000265108 18 1 -0.001011090 -0.000523487 -0.000029287 19 1 -0.001006519 0.000232880 0.000907274 20 1 0.000702281 -0.000972579 -0.000501157 21 1 -0.000340575 0.000567051 -0.001250851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414508 RMS 0.001290757 Leave Link 716 at Tue Nov 11 00:55:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002473863 RMS 0.000769972 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.36D+00 RLast= 9.62D-02 DXMaxT set to 2.89D-01 Eigenvalues --- 0.00217 0.00792 0.01053 0.01216 0.01672 Eigenvalues --- 0.01990 0.02003 0.02074 0.02117 0.02131 Eigenvalues --- 0.02142 0.02156 0.02164 0.02218 0.02239 Eigenvalues --- 0.07095 0.07415 0.07895 0.15630 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16204 0.21998 0.22217 0.23348 0.24117 Eigenvalues --- 0.24727 0.24997 0.24999 0.25089 0.26014 Eigenvalues --- 0.26539 0.32439 0.33852 0.33961 0.34200 Eigenvalues --- 0.34601 0.34924 0.34952 0.35012 0.36217 Eigenvalues --- 0.40963 0.41715 0.42937 0.44988 0.45870 Eigenvalues --- 0.46312 0.47544 0.49559 0.51378 0.54073 Eigenvalues --- 0.93903 0.964131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23334610D-04. Quartic linear search produced a step of 0.59557. Maximum step size ( 0.289) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.08759142 RMS(Int)= 0.00514528 Iteration 2 RMS(Cart)= 0.00655821 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00004857 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 -0.00064 -0.00126 -0.00094 -0.00221 2.65514 R2 2.65019 -0.00049 -0.00110 -0.00151 -0.00262 2.64756 R3 2.08397 -0.00129 -0.00286 -0.00160 -0.00446 2.07951 R4 2.64699 -0.00058 -0.00119 -0.00113 -0.00233 2.64467 R5 2.08258 -0.00127 -0.00287 -0.00168 -0.00455 2.07803 R6 2.67302 -0.00026 -0.00088 0.00014 -0.00074 2.67229 R7 2.07920 -0.00127 -0.00285 -0.00198 -0.00482 2.07438 R8 2.68711 -0.00136 -0.00234 0.00338 0.00105 2.68815 R9 2.82890 -0.00165 -0.00391 -0.00327 -0.00718 2.82172 R10 2.65446 -0.00132 -0.00216 -0.00010 -0.00227 2.65219 R11 2.60411 0.00247 0.00317 -0.00477 -0.00160 2.60251 R12 2.08043 -0.00101 -0.00232 -0.00091 -0.00323 2.07720 R13 2.58143 -0.00115 -0.00038 0.00132 0.00094 2.58237 R14 2.30609 0.00161 0.00117 0.00141 0.00258 2.30867 R15 1.85813 -0.00093 -0.00099 -0.00080 -0.00179 1.85635 R16 2.63759 -0.00042 0.00030 0.00746 0.00776 2.64535 R17 2.27757 0.00229 0.00126 -0.00121 0.00005 2.27762 R18 2.84909 -0.00130 -0.00234 -0.00308 -0.00542 2.84368 R19 2.08938 -0.00137 -0.00304 -0.00179 -0.00483 2.08454 R20 2.09848 -0.00116 -0.00264 -0.00159 -0.00423 2.09425 R21 2.09587 -0.00141 -0.00306 -0.00234 -0.00540 2.09047 A1 2.09815 -0.00030 -0.00044 -0.00093 -0.00139 2.09676 A2 2.09744 0.00022 0.00044 0.00071 0.00115 2.09859 A3 2.08760 0.00008 0.00001 0.00023 0.00024 2.08784 A4 2.08946 -0.00005 -0.00003 -0.00089 -0.00092 2.08854 A5 2.09940 0.00005 0.00004 0.00043 0.00047 2.09988 A6 2.09432 0.00000 -0.00002 0.00046 0.00045 2.09477 A7 2.11320 0.00014 0.00000 0.00245 0.00244 2.11563 A8 2.10493 -0.00029 -0.00080 -0.00119 -0.00201 2.10292 A9 2.06502 0.00016 0.00086 -0.00123 -0.00039 2.06463 A10 2.06742 -0.00041 -0.00002 -0.00100 -0.00109 2.06633 A11 2.10222 0.00016 0.00070 -0.00255 -0.00194 2.10028 A12 2.11347 0.00025 -0.00066 0.00381 0.00306 2.11653 A13 2.10074 0.00049 0.00027 -0.00318 -0.00291 2.09784 A14 2.10128 0.00197 0.00347 0.01742 0.02088 2.12216 A15 2.07959 -0.00246 -0.00382 -0.01445 -0.01828 2.06131 A16 2.09707 0.00013 0.00041 0.00372 0.00412 2.10119 A17 2.11931 -0.00015 -0.00045 0.00019 -0.00026 2.11905 A18 2.06675 0.00002 0.00005 -0.00388 -0.00383 2.06292 A19 1.95475 0.00037 0.00053 0.00154 0.00193 1.95667 A20 2.21130 -0.00086 -0.00302 0.00366 0.00049 2.21179 A21 2.11693 0.00050 0.00246 -0.00481 -0.00250 2.11443 A22 1.82131 0.00121 0.00492 0.00076 0.00568 1.82700 A23 2.07019 -0.00068 0.00037 0.00106 0.00144 2.07163 A24 2.14547 -0.00059 -0.00280 -0.00294 -0.00583 2.13964 A25 1.90722 0.00061 0.00206 -0.00162 0.00036 1.90757 A26 2.23047 -0.00003 0.00078 0.00471 0.00540 2.23586 A27 1.91782 -0.00004 0.00004 0.00055 0.00059 1.91841 A28 1.87138 0.00069 0.00150 -0.00366 -0.00216 1.86922 A29 1.93896 -0.00025 -0.00079 -0.00001 -0.00080 1.93816 A30 1.92155 -0.00043 -0.00104 -0.00099 -0.00203 1.91951 A31 1.93604 0.00002 -0.00045 0.00125 0.00080 1.93684 A32 1.87660 0.00003 0.00082 0.00270 0.00351 1.88011 D1 0.00588 -0.00006 0.00018 -0.00293 -0.00276 0.00312 D2 -3.13785 0.00000 0.00070 -0.00062 0.00006 -3.13779 D3 -3.13688 -0.00002 0.00161 -0.00042 0.00120 -3.13568 D4 0.00258 0.00004 0.00213 0.00189 0.00402 0.00661 D5 -0.00255 0.00000 0.00046 0.00243 0.00290 0.00036 D6 3.12738 0.00009 0.00182 0.00480 0.00665 3.13403 D7 3.14020 -0.00004 -0.00097 -0.00006 -0.00104 3.13917 D8 -0.01306 0.00004 0.00039 0.00231 0.00271 -0.01035 D9 0.00828 -0.00003 -0.00413 -0.00161 -0.00575 0.00253 D10 3.14066 0.00007 0.00101 0.00206 0.00306 -3.13947 D11 -3.13119 -0.00009 -0.00465 -0.00391 -0.00857 -3.13975 D12 0.00119 0.00001 0.00049 -0.00024 0.00025 0.00144 D13 -0.02511 0.00018 0.00725 0.00650 0.01378 -0.01133 D14 3.10317 0.00035 0.00911 0.02858 0.03768 3.14085 D15 3.12549 0.00009 0.00225 0.00291 0.00516 3.13066 D16 -0.02942 0.00026 0.00410 0.02499 0.02907 -0.00035 D17 0.02828 -0.00023 -0.00656 -0.00704 -0.01359 0.01469 D18 -3.05264 -0.00004 -0.00488 -0.00246 -0.00727 -3.05991 D19 -3.09990 -0.00041 -0.00843 -0.02922 -0.03769 -3.13759 D20 0.10236 -0.00022 -0.00676 -0.02465 -0.03137 0.07099 D21 0.17312 0.00029 -0.01779 -0.08298 -0.10076 0.07236 D22 -2.94665 -0.00047 0.00680 -0.10343 -0.09667 -3.04332 D23 -2.98215 0.00046 -0.01588 -0.06034 -0.07619 -3.05833 D24 0.18127 -0.00030 0.00871 -0.08080 -0.07210 0.10917 D25 -0.01483 0.00014 0.00279 0.00263 0.00541 -0.00941 D26 3.13808 0.00006 0.00148 0.00030 0.00177 3.13985 D27 3.06684 0.00010 0.00138 -0.00080 0.00065 3.06749 D28 -0.06343 0.00002 0.00006 -0.00312 -0.00300 -0.06643 D29 -1.51862 0.00084 0.02222 0.14980 0.17201 -1.34661 D30 1.68292 0.00093 0.02374 0.15395 0.17770 1.86062 D31 -3.10567 -0.00033 0.01203 -0.01890 -0.00683 -3.11251 D32 0.01544 0.00037 -0.01098 0.00041 -0.01062 0.00482 D33 -0.17736 0.00038 0.01419 -0.01139 0.00287 -0.17448 D34 2.95673 0.00045 0.01760 0.00762 0.02515 2.98188 D35 2.94372 -0.00013 -0.00682 -0.03513 -0.04197 2.90175 D36 -1.25125 -0.00027 -0.00717 -0.03816 -0.04536 -1.29661 D37 0.79461 0.00004 -0.00573 -0.03709 -0.04285 0.75177 D38 -0.20585 -0.00006 -0.00323 -0.01498 -0.01819 -0.22403 D39 1.88237 -0.00019 -0.00358 -0.01802 -0.02157 1.86080 D40 -2.35495 0.00012 -0.00214 -0.01695 -0.01906 -2.37401 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.536025 0.001800 NO RMS Displacement 0.088730 0.001200 NO Predicted change in Energy=-3.287424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:55:41 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929858 -2.348084 0.114984 2 6 0 -2.784047 -1.277340 -0.198079 3 6 0 -2.279950 0.028077 -0.217299 4 6 0 -0.921032 0.293282 0.070322 5 6 0 -0.072516 -0.801026 0.395971 6 6 0 -0.581271 -2.108974 0.409985 7 6 0 -0.403792 1.693763 0.043251 8 8 0 -1.396210 2.604188 -0.188351 9 8 0 0.758347 2.046061 0.176889 10 8 0 1.236343 -0.609872 0.779380 11 6 0 2.189201 -0.319126 -0.204050 12 8 0 1.951441 -0.401091 -1.382785 13 6 0 3.484440 0.067330 0.457355 14 1 0 -2.314918 -3.378867 0.127397 15 1 0 -3.843846 -1.461284 -0.426585 16 1 0 -2.935676 0.874828 -0.458157 17 1 0 0.103812 -2.930032 0.664508 18 1 0 -0.937223 3.472409 -0.210933 19 1 0 4.301760 0.059006 -0.283411 20 1 0 3.350945 1.090190 0.862465 21 1 0 3.712763 -0.603999 1.306429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405041 0.000000 3 C 2.424689 1.399499 0.000000 4 C 2.827815 2.451473 1.414114 0.000000 5 C 2.433528 2.816411 2.436448 1.422510 0.000000 6 C 1.401030 2.431785 2.801069 2.449825 1.403480 7 C 4.320943 3.814618 2.522373 1.493190 2.541285 8 O 4.990169 4.122190 2.723634 2.373393 3.699876 9 O 5.151581 4.871771 3.668636 2.429795 2.973926 10 O 3.672551 4.190999 3.710076 2.443914 1.377191 11 C 4.602727 5.064721 4.482638 3.181803 2.389062 12 O 4.593318 4.959454 4.409900 3.293140 2.724027 13 C 5.938523 6.444506 5.803869 4.428208 3.661932 14 H 1.100427 2.177712 3.424515 3.928212 3.427209 15 H 2.177857 1.099647 2.169739 3.445034 3.916052 16 H 3.424517 2.173122 1.097714 2.162471 3.425742 17 H 2.185510 3.437321 3.900041 3.434111 2.153108 18 H 5.913517 5.096179 3.696806 3.191585 4.402079 19 H 6.692224 7.211224 6.582115 5.239997 4.509491 20 H 6.345654 6.660936 5.831033 4.417277 3.938832 21 H 6.024993 6.702646 6.215615 4.879049 3.898216 6 7 8 9 10 6 C 0.000000 7 C 3.824501 0.000000 8 O 4.820377 1.366530 0.000000 9 O 4.371868 1.221695 2.255442 0.000000 10 O 2.384844 2.922099 4.265796 2.765042 0.000000 11 C 3.355012 3.291883 4.626141 2.790443 1.399860 12 O 3.541965 3.459641 4.654582 3.137613 2.286901 13 C 4.611784 4.234987 5.538350 3.380181 2.369862 14 H 2.167490 5.421352 6.061408 6.235162 4.550150 15 H 3.429832 4.691379 4.751393 5.817716 5.290328 16 H 3.898714 2.707859 2.330974 3.926942 4.597997 17 H 1.099208 4.692879 5.796985 5.042588 2.584369 18 H 5.627084 1.874230 0.982337 2.249407 4.729707 19 H 5.387478 4.992130 6.241302 4.088526 3.312659 20 H 5.089372 3.890175 5.092335 2.846975 2.714527 21 H 4.637595 4.880712 6.215177 4.126409 2.531891 11 12 13 14 15 11 C 0.000000 12 O 1.205266 0.000000 13 C 1.504808 2.440414 0.000000 14 H 5.455177 5.417528 6.754087 0.000000 15 H 6.144241 5.968557 7.538022 2.514288 0.000000 16 H 5.268251 5.134863 6.535144 4.338448 2.506628 17 H 3.452545 3.741749 4.522802 2.517974 4.351059 18 H 4.914297 4.972084 5.620701 6.996605 5.730295 19 H 2.147600 2.635207 1.103094 7.467808 8.287501 20 H 2.115011 3.037051 1.108231 7.253605 7.741878 21 H 2.164241 3.221071 1.106228 6.739654 7.800039 16 17 18 19 20 16 H 0.000000 17 H 4.997582 0.000000 18 H 3.286695 6.545335 0.000000 19 H 7.285368 5.239815 6.253281 0.000000 20 H 6.427443 5.171580 5.021507 1.811193 0.000000 21 H 7.035796 4.341315 6.367249 1.820463 1.788376 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379734 -1.883577 -0.034457 2 6 0 3.005115 -0.646650 0.195865 3 6 0 2.247276 0.529439 0.162835 4 6 0 0.857368 0.498684 -0.095873 5 6 0 0.242069 -0.760863 -0.337708 6 6 0 1.005085 -1.938191 -0.299495 7 6 0 0.067541 1.765533 -0.125599 8 8 0 0.859140 2.868870 0.027455 9 8 0 -1.144313 1.868372 -0.241240 10 8 0 -1.085718 -0.859426 -0.689733 11 6 0 -2.057995 -0.710756 0.306351 12 8 0 -1.785171 -0.675624 1.479806 13 6 0 -3.417575 -0.631498 -0.333734 14 1 0 2.965481 -2.814697 -0.005214 15 1 0 4.084525 -0.600046 0.400625 16 1 0 2.722341 1.503244 0.338886 17 1 0 0.495798 -2.893565 -0.489611 18 1 0 0.234182 3.626724 0.019107 19 1 0 -4.201339 -0.761857 0.431470 20 1 0 -3.502338 0.372417 -0.795414 21 1 0 -3.521862 -1.382483 -1.139269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1284105 0.7426674 0.4934675 Leave Link 202 at Tue Nov 11 00:55:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.0862394390 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:55:42 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69950990044 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 00:56:42 2003, MaxMem= 12582912 cpu: 60.4 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 00:56:43 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587590837083 Leave Link 401 at Tue Nov 11 00:56:46 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.210644188575 DIIS: error= 9.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.210644188575 IErMin= 1 ErrMin= 9.87D-03 ErrMax= 9.87D-03 EMaxC= 1.00D-01 BMatC= 4.55D-02 BMatP= 4.55D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.67D-03 MaxDP=7.42D-02 OVMax= 7.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-03 CP: 9.98D-01 E= -648.275140981127 Delta-E= -0.064496792552 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275140981127 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 4.55D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.181D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.178D-01 0.982D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=1.28D-02 DE=-6.45D-02 OVMax= 1.95D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.78D-04 CP: 9.98D-01 9.43D-01 E= -648.272805065677 Delta-E= 0.002335915450 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275140981127 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.349D-02 0.670D+00 0.334D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.478D-03 0.742D+00 0.259D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=1.02D-02 DE= 2.34D-03 OVMax= 1.67D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 9.98D-01 9.57D-01 4.31D-01 E= -648.275913495062 Delta-E= -0.003108429385 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275913495062 IErMin= 4 ErrMin= 5.64D-04 ErrMax= 5.64D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.116D-02 0.321D+00 0.120D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-02 0.319D+00 0.119D+00 0.563D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=2.91D-03 DE=-3.11D-03 OVMax= 3.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 9.98D-01 9.68D-01 3.78D-01 4.79D-01 E= -648.275957845325 Delta-E= -0.000044350263 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275957845325 IErMin= 5 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 7.72D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.200D-04 0.181D+00 0.600D-01 0.428D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.380D+00 0.620D+00 Coeff: 0.199D-04 0.180D+00 0.597D-01 0.428D+00 0.333D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.36D-03 DE=-4.44D-05 OVMax= 2.05D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.29D-06 CP: 9.98D-01 9.68D-01 3.71D-01 5.93D-01 3.46D-01 E= -648.276019057189 Delta-E= -0.000061211864 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276019057189 IErMin= 6 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 7.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04 0.900D-01 0.298D-01 0.217D+00 0.177D+00 0.486D+00 Coeff: 0.186D-04 0.900D-01 0.298D-01 0.217D+00 0.177D+00 0.486D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.50D-04 DE=-6.12D-05 OVMax= 5.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275891832936 Delta-E= 0.000127224253 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275891832936 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.50D-04 DE= 1.27D-04 OVMax= 8.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -648.275890207093 Delta-E= 0.000001625843 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275891832936 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 3.69D-07 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: 0.706D+00 0.294D+00 Coeff-En: 0.780D+00 0.220D+00 Coeff: 0.744D+00 0.256D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.70D-06 MaxDP=2.47D-04 DE= 1.63D-06 OVMax= 6.41D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.62D-06 CP: 1.00D+00 7.85D-01 E= -648.275892324702 Delta-E= -0.000002117609 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275892324702 IErMin= 3 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00 0.171D-01 0.863D+00 Coeff: 0.120D+00 0.171D-01 0.863D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.58D-05 DE=-2.12D-06 OVMax= 7.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 7.89D-01 1.02D+00 E= -648.275892295123 Delta-E= 0.000000029579 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -648.275892324702 IErMin= 3 ErrMin= 4.87D-06 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-02-0.229D-01 0.707D+00 0.308D+00 Coeff: 0.780D-02-0.229D-01 0.707D+00 0.308D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=3.59D-05 DE= 2.96D-08 OVMax= 6.27D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 7.91D-01 1.04D+00 3.05D-01 E= -648.275892334123 Delta-E= -0.000000039000 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275892334123 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02-0.168D-01 0.424D+00 0.205D+00 0.390D+00 Coeff: -0.259D-02-0.168D-01 0.424D+00 0.205D+00 0.390D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=7.77D-06 DE=-3.90D-08 OVMax= 9.67D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 7.90D-01 1.04D+00 3.39D-01 6.44D-01 E= -648.275892335254 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275892335254 IErMin= 6 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02-0.656D-02 0.154D+00 0.788D-01 0.254D+00 0.522D+00 Coeff: -0.198D-02-0.656D-02 0.154D+00 0.788D-01 0.254D+00 0.522D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.41D-06 DE=-1.13D-09 OVMax= 2.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 7.90D-01 1.04D+00 3.35D-01 6.17D-01 CP: 6.68D-01 E= -648.275892335307 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275892335307 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-03-0.297D-02 0.704D-01 0.363D-01 0.134D+00 0.305D+00 Coeff-Com: 0.458D+00 Coeff: -0.967D-03-0.297D-02 0.704D-01 0.363D-01 0.134D+00 0.305D+00 Coeff: 0.458D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=6.08D-07 DE=-5.37D-11 OVMax= 1.16D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 7.90D-01 1.04D+00 3.38D-01 6.22D-01 CP: 6.51D-01 6.73D-01 E= -648.275892335271 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275892335307 IErMin= 8 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 6.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03-0.113D-02 0.264D-01 0.137D-01 0.586D-01 0.138D+00 Coeff-Com: 0.341D+00 0.424D+00 Coeff: -0.448D-03-0.113D-02 0.264D-01 0.137D-01 0.586D-01 0.138D+00 Coeff: 0.341D+00 0.424D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=2.83D-07 DE= 3.64D-11 OVMax= 4.47D-07 SCF Done: E(RB-VWN5+P8) = -648.275892335 A.U. after 14 cycles Convg = 0.8031D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417946198150D+02 PE=-3.073592943508D+03 EE= 1.003436191919D+03 Leave Link 502 at Tue Nov 11 00:59:25 2003, MaxMem= 12582912 cpu: 158.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 00:59:27 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 00:59:27 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 00:59:56 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.00340060D-01-1.22053290D-02-5.17657515D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385659 -0.000327296 -0.000131177 2 6 -0.000120150 0.000068672 -0.000077173 3 6 0.000173473 -0.000260520 0.000236175 4 6 0.001704942 -0.000207787 0.000531156 5 6 -0.003943756 0.002051645 -0.001094843 6 6 0.001080852 -0.000269670 0.000848748 7 6 -0.001746355 0.001454492 -0.003248319 8 8 0.001429742 -0.000727502 0.001260810 9 8 0.000212214 -0.000287959 0.001685710 10 8 0.003486780 -0.000748771 -0.000249716 11 6 -0.001256246 -0.001683161 0.002236374 12 8 0.000379263 0.000394051 -0.001521224 13 6 -0.001253797 0.000500329 -0.000229539 14 1 -0.000068080 -0.000240114 0.000139690 15 1 -0.000266890 0.000004648 -0.000162683 16 1 -0.000229872 0.000185206 -0.000196124 17 1 0.000067354 -0.000178611 0.000025284 18 1 -0.000260655 -0.000309058 -0.000028528 19 1 0.000151511 0.000276117 -0.000237828 20 1 0.000827422 0.000422297 0.000061014 21 1 0.000017906 -0.000117009 0.000152192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943756 RMS 0.001110581 Leave Link 716 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002171357 RMS 0.000566677 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.12D+00 RLast= 3.25D-01 DXMaxT set to 4.08D-01 Eigenvalues --- 0.00184 0.00791 0.01069 0.01250 0.01645 Eigenvalues --- 0.01880 0.02054 0.02085 0.02118 0.02132 Eigenvalues --- 0.02139 0.02155 0.02164 0.02233 0.02586 Eigenvalues --- 0.07213 0.07660 0.08450 0.14791 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16473 0.21966 0.22152 0.22429 0.24014 Eigenvalues --- 0.24691 0.24998 0.25043 0.25201 0.26003 Eigenvalues --- 0.26511 0.32463 0.33841 0.33967 0.34214 Eigenvalues --- 0.34626 0.34922 0.34948 0.35000 0.36173 Eigenvalues --- 0.40902 0.41529 0.42717 0.45003 0.45962 Eigenvalues --- 0.46313 0.47728 0.50679 0.51384 0.56928 Eigenvalues --- 0.93720 0.959411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61491826D-04. Quartic linear search produced a step of 0.18287. Iteration 1 RMS(Cart)= 0.04570661 RMS(Int)= 0.00124768 Iteration 2 RMS(Cart)= 0.00186008 RMS(Int)= 0.00003339 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00003337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 0.00044 -0.00040 -0.00065 -0.00105 2.65409 R2 2.64756 0.00060 -0.00048 -0.00050 -0.00098 2.64658 R3 2.07951 0.00025 -0.00082 -0.00195 -0.00276 2.07674 R4 2.64467 0.00044 -0.00043 -0.00093 -0.00135 2.64332 R5 2.07803 0.00029 -0.00083 -0.00189 -0.00272 2.07531 R6 2.67229 0.00041 -0.00013 -0.00026 -0.00039 2.67190 R7 2.07438 0.00032 -0.00088 -0.00176 -0.00264 2.07174 R8 2.68815 -0.00104 0.00019 -0.00234 -0.00214 2.68601 R9 2.82172 0.00000 -0.00131 -0.00340 -0.00471 2.81701 R10 2.65219 0.00033 -0.00041 -0.00086 -0.00128 2.65092 R11 2.60251 0.00217 -0.00029 0.00445 0.00416 2.60667 R12 2.07720 0.00018 -0.00059 -0.00164 -0.00223 2.07497 R13 2.58237 -0.00175 0.00017 -0.00225 -0.00208 2.58029 R14 2.30867 0.00030 0.00047 0.00138 0.00185 2.31052 R15 1.85635 -0.00040 -0.00033 -0.00115 -0.00148 1.85487 R16 2.64535 -0.00116 0.00142 0.00104 0.00246 2.64781 R17 2.27762 0.00138 0.00001 0.00148 0.00149 2.27912 R18 2.84368 -0.00005 -0.00099 -0.00229 -0.00328 2.84040 R19 2.08454 0.00027 -0.00088 -0.00188 -0.00277 2.08178 R20 2.09425 0.00032 -0.00077 -0.00152 -0.00229 2.09196 R21 2.09047 0.00019 -0.00099 -0.00227 -0.00326 2.08721 A1 2.09676 -0.00032 -0.00025 -0.00124 -0.00151 2.09525 A2 2.09859 0.00022 0.00021 0.00109 0.00131 2.09990 A3 2.08784 0.00010 0.00004 0.00014 0.00018 2.08802 A4 2.08854 -0.00001 -0.00017 -0.00020 -0.00038 2.08817 A5 2.09988 0.00007 0.00009 0.00047 0.00056 2.10044 A6 2.09477 -0.00006 0.00008 -0.00027 -0.00019 2.09458 A7 2.11563 0.00023 0.00045 0.00167 0.00211 2.11775 A8 2.10292 -0.00020 -0.00037 -0.00175 -0.00213 2.10079 A9 2.06463 -0.00003 -0.00007 0.00008 0.00000 2.06463 A10 2.06633 -0.00045 -0.00020 -0.00195 -0.00224 2.06408 A11 2.10028 0.00030 -0.00035 -0.00037 -0.00082 2.09946 A12 2.11653 0.00014 0.00056 0.00214 0.00260 2.11913 A13 2.09784 0.00083 -0.00053 0.00131 0.00077 2.09861 A14 2.12216 0.00027 0.00382 0.00857 0.01239 2.13456 A15 2.06131 -0.00110 -0.00334 -0.00975 -0.01309 2.04822 A16 2.10119 -0.00028 0.00075 0.00059 0.00132 2.10251 A17 2.11905 0.00008 -0.00005 -0.00007 -0.00012 2.11893 A18 2.06292 0.00020 -0.00070 -0.00048 -0.00117 2.06174 A19 1.95667 0.00041 0.00035 0.00143 0.00177 1.95845 A20 2.21179 -0.00079 0.00009 -0.00285 -0.00277 2.20902 A21 2.11443 0.00042 -0.00046 0.00164 0.00117 2.11560 A22 1.82700 0.00017 0.00104 0.00453 0.00557 1.83257 A23 2.07163 -0.00093 0.00026 -0.00052 -0.00025 2.07137 A24 2.13964 0.00074 -0.00107 0.00016 -0.00105 2.13858 A25 1.90757 0.00030 0.00007 0.00201 0.00193 1.90950 A26 2.23586 -0.00103 0.00099 -0.00170 -0.00086 2.23501 A27 1.91841 -0.00023 0.00011 -0.00128 -0.00117 1.91724 A28 1.86922 0.00121 -0.00039 0.00565 0.00526 1.87448 A29 1.93816 -0.00011 -0.00015 -0.00055 -0.00070 1.93746 A30 1.91951 -0.00065 -0.00037 -0.00472 -0.00509 1.91442 A31 1.93684 0.00008 0.00015 0.00001 0.00016 1.93700 A32 1.88011 -0.00026 0.00064 0.00104 0.00167 1.88178 D1 0.00312 -0.00016 -0.00050 -0.00625 -0.00676 -0.00364 D2 -3.13779 -0.00009 0.00001 -0.00314 -0.00314 -3.14093 D3 -3.13568 -0.00011 0.00022 -0.00342 -0.00320 -3.13887 D4 0.00661 -0.00004 0.00074 -0.00032 0.00042 0.00703 D5 0.00036 0.00002 0.00053 0.00114 0.00168 0.00204 D6 3.13403 0.00016 0.00122 0.00780 0.00903 -3.14013 D7 3.13917 -0.00003 -0.00019 -0.00166 -0.00185 3.13732 D8 -0.01035 0.00011 0.00050 0.00500 0.00550 -0.00485 D9 0.00253 0.00009 -0.00105 -0.00036 -0.00142 0.00111 D10 -3.13947 0.00012 0.00056 0.00553 0.00607 -3.13340 D11 -3.13975 0.00001 -0.00157 -0.00345 -0.00502 3.13841 D12 0.00144 0.00005 0.00005 0.00243 0.00247 0.00391 D13 -0.01133 0.00013 0.00252 0.01175 0.01428 0.00295 D14 3.14085 0.00035 0.00689 0.03078 0.03764 -3.10469 D15 3.13066 0.00009 0.00094 0.00599 0.00694 3.13760 D16 -0.00035 0.00031 0.00532 0.02502 0.03030 0.02996 D17 0.01469 -0.00026 -0.00249 -0.01676 -0.01924 -0.00454 D18 -3.05991 -0.00038 -0.00133 -0.01879 -0.02011 -3.08002 D19 -3.13759 -0.00048 -0.00689 -0.03599 -0.04290 3.10270 D20 0.07099 -0.00060 -0.00574 -0.03803 -0.04377 0.02722 D21 0.07236 0.00060 -0.01843 -0.04974 -0.06819 0.00417 D22 -3.04332 -0.00120 -0.01768 -0.05947 -0.07716 -3.12048 D23 -3.05833 0.00083 -0.01393 -0.03013 -0.04405 -3.10238 D24 0.10917 -0.00097 -0.01318 -0.03986 -0.05302 0.05615 D25 -0.00941 0.00018 0.00099 0.01052 0.01152 0.00211 D26 3.13985 0.00005 0.00032 0.00407 0.00441 -3.13893 D27 3.06749 0.00035 0.00012 0.01317 0.01329 3.08079 D28 -0.06643 0.00022 -0.00055 0.00672 0.00618 -0.06025 D29 -1.34661 0.00022 0.03145 0.05896 0.09041 -1.25620 D30 1.86062 0.00003 0.03250 0.05658 0.08908 1.94970 D31 -3.11251 -0.00081 -0.00125 -0.00624 -0.00750 -3.12001 D32 0.00482 0.00086 -0.00194 0.00279 0.00086 0.00568 D33 -0.17448 -0.00042 0.00053 -0.00603 -0.00549 -0.17997 D34 2.98188 -0.00088 0.00460 -0.03830 -0.03371 2.94817 D35 2.90175 0.00024 -0.00768 0.00494 -0.00273 2.89901 D36 -1.29661 0.00004 -0.00829 0.00189 -0.00641 -1.30302 D37 0.75177 0.00038 -0.00784 0.00619 -0.00165 0.75012 D38 -0.22403 -0.00028 -0.00333 -0.02963 -0.03295 -0.25698 D39 1.86080 -0.00048 -0.00394 -0.03268 -0.03662 1.82417 D40 -2.37401 -0.00014 -0.00349 -0.02838 -0.03186 -2.40588 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.196346 0.001800 NO RMS Displacement 0.045216 0.001200 NO Predicted change in Energy=-1.661527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946905 -2.351319 0.136834 2 6 0 -2.785363 -1.276415 -0.201019 3 6 0 -2.265361 0.021602 -0.237795 4 6 0 -0.906691 0.278115 0.057759 5 6 0 -0.071434 -0.822077 0.392768 6 6 0 -0.596841 -2.122224 0.430551 7 6 0 -0.388026 1.675673 0.057436 8 8 0 -1.359494 2.586688 -0.243736 9 8 0 0.763177 2.025465 0.274960 10 8 0 1.247025 -0.660211 0.764495 11 6 0 2.181902 -0.297309 -0.214053 12 8 0 1.921341 -0.297189 -1.391627 13 6 0 3.475945 0.084208 0.448613 14 1 0 -2.343231 -3.375897 0.166610 15 1 0 -3.844896 -1.450403 -0.431619 16 1 0 -2.910955 0.870262 -0.492531 17 1 0 0.078780 -2.946092 0.695966 18 1 0 -0.904052 3.456134 -0.234496 19 1 0 4.281374 0.129126 -0.301623 20 1 0 3.333204 1.083600 0.902850 21 1 0 3.729214 -0.622296 1.258942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404484 0.000000 3 C 2.423327 1.398786 0.000000 4 C 2.828820 2.452130 1.413909 0.000000 5 C 2.433408 2.815034 2.433664 1.421375 0.000000 6 C 1.400510 2.429795 2.797613 2.448797 1.402805 7 C 4.318920 3.811673 2.519425 1.490698 2.539967 8 O 4.987364 4.118069 2.720349 2.371801 3.699178 9 O 5.149744 4.870432 3.667483 2.426699 2.969672 10 O 3.668105 4.191906 3.715685 2.453247 1.379390 11 C 4.624838 5.062859 4.458747 3.153474 2.391891 12 O 4.638854 4.952726 4.354473 3.229468 2.725936 13 C 5.952840 6.440287 5.782532 4.404301 3.661745 14 H 1.098964 2.176799 3.422368 3.927760 3.425523 15 H 2.176502 1.098207 2.167786 3.443881 3.913237 16 H 3.421123 2.170018 1.096315 2.161142 3.422082 17 H 2.183983 3.434489 3.895396 3.431321 2.150798 18 H 5.912016 5.092884 3.694480 3.191430 4.403385 19 H 6.718356 7.205861 6.547929 5.202631 4.509313 20 H 6.345470 6.650192 5.811441 4.397691 3.934889 21 H 6.038789 6.708134 6.212065 4.872903 3.903216 6 7 8 9 10 6 C 0.000000 7 C 3.821890 0.000000 8 O 4.817692 1.365432 0.000000 9 O 4.367743 1.222677 2.256047 0.000000 10 O 2.376729 2.937631 4.284020 2.772474 0.000000 11 C 3.386332 3.251291 4.567254 2.765356 1.401160 12 O 3.604487 3.365285 4.516446 3.084409 2.288088 13 C 4.632090 4.197148 5.488463 3.340321 2.371082 14 H 2.165927 5.417851 6.057107 6.231872 4.541185 15 H 3.427032 4.686308 4.744537 5.815089 5.289873 16 H 3.893864 2.704870 2.327026 3.927185 4.605569 17 H 1.098028 4.688959 5.793386 5.036072 2.568023 18 H 5.626255 1.876579 0.981554 2.255219 4.750728 19 H 5.422328 4.931939 6.153239 4.038101 3.311636 20 H 5.093685 3.861712 5.059184 2.808272 2.722528 21 H 4.653038 4.865793 6.200852 4.095880 2.531240 11 12 13 14 15 11 C 0.000000 12 O 1.206056 0.000000 13 C 1.503074 2.439004 0.000000 14 H 5.486296 5.485720 6.776037 0.000000 15 H 6.139973 5.958273 7.531571 2.514041 0.000000 16 H 5.232396 5.051971 6.503548 4.334356 2.502288 17 H 3.502472 3.843145 4.559017 2.516165 4.347846 18 H 4.859204 4.838309 5.569641 6.993480 5.723769 19 H 2.144131 2.634313 1.101629 7.509316 8.279377 20 H 2.116572 3.027302 1.107019 7.256106 7.728331 21 H 2.160904 3.224843 1.104502 6.756486 7.804544 16 17 18 19 20 16 H 0.000000 17 H 4.991553 0.000000 18 H 3.283439 6.543715 0.000000 19 H 7.232933 5.302259 6.161341 0.000000 20 H 6.401728 5.183869 4.987666 1.805769 0.000000 21 H 7.027605 4.363787 6.350677 1.817933 1.787095 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449295 -1.816447 -0.039240 2 6 0 3.024699 -0.557847 0.200364 3 6 0 2.220928 0.586646 0.174080 4 6 0 0.833978 0.505310 -0.088391 5 6 0 0.267564 -0.776922 -0.323686 6 6 0 1.077063 -1.922320 -0.298464 7 6 0 0.007872 1.744253 -0.157331 8 8 0 0.749645 2.871495 0.051238 9 8 0 -1.197090 1.806244 -0.355225 10 8 0 -1.060036 -0.946279 -0.657621 11 6 0 -2.033273 -0.739332 0.328905 12 8 0 -1.755896 -0.598182 1.494113 13 6 0 -3.393542 -0.709960 -0.309872 14 1 0 3.069979 -2.723118 -0.018733 15 1 0 4.100296 -0.469113 0.403529 16 1 0 2.659034 1.575769 0.351862 17 1 0 0.603822 -2.894955 -0.487383 18 1 0 0.106336 3.611318 0.003664 19 1 0 -4.172318 -0.798112 0.464288 20 1 0 -3.493751 0.261702 -0.830757 21 1 0 -3.493894 -1.510014 -1.064703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1400371 0.7427075 0.4967434 Leave Link 202 at Tue Nov 11 00:59:57 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2917283736 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 00:59:58 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69623182453 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:00:58 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:00:59 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587863693413 Leave Link 401 at Tue Nov 11 01:01:03 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.258773269295 DIIS: error= 3.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.258773269295 IErMin= 1 ErrMin= 3.98D-03 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.03D-04 MaxDP=3.21D-02 OVMax= 3.54D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.03D-04 CP: 1.00D+00 E= -648.275990691749 Delta-E= -0.017217422454 Rises=F Damp=F DIIS: error= 8.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275990691749 IErMin= 2 ErrMin= 8.71D-04 ErrMax= 8.71D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.71D-03 Coeff-Com: 0.674D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.668D-02 0.993D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=5.17D-03 DE=-1.72D-02 OVMax= 8.25D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 9.52D-01 E= -648.275697334181 Delta-E= 0.000293357568 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275990691749 IErMin= 2 ErrMin= 8.71D-04 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 Coeff-Com: -0.341D-02 0.632D+00 0.371D+00 Coeff-En: 0.000D+00 0.713D+00 0.287D+00 Coeff: -0.677D-03 0.697D+00 0.304D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=5.02D-03 DE= 2.93D-04 OVMax= 7.99D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.75D-05 CP: 1.00D+00 9.63D-01 3.93D-01 E= -648.276133506433 Delta-E= -0.000436172253 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276133506433 IErMin= 4 ErrMin= 4.11D-04 ErrMax= 4.11D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.622D-03 0.290D+00 0.200D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.204D-01 0.980D+00 Coeff: -0.620D-03 0.289D+00 0.199D+00 0.512D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=1.63D-03 DE=-4.36D-04 OVMax= 2.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 9.71D-01 4.18D-01 4.54D-01 E= -648.276156112371 Delta-E= -0.000022605937 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276156112371 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.176D-04 0.180D+00 0.127D+00 0.380D+00 0.313D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.225D+00 0.775D+00 Coeff: -0.176D-04 0.179D+00 0.127D+00 0.380D+00 0.314D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=5.35D-04 DE=-2.26D-05 OVMax= 8.22D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 9.71D-01 4.13D-01 5.26D-01 3.54D-01 E= -648.276165110785 Delta-E= -0.000008998415 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276165110785 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-06 0.868D-01 0.613D-01 0.187D+00 0.165D+00 0.500D+00 Coeff: 0.516D-06 0.868D-01 0.613D-01 0.187D+00 0.165D+00 0.500D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.44D-05 DE=-9.00D-06 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.276040555186 Delta-E= 0.000124555599 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276040555186 IErMin= 1 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.44D-05 DE= 1.25D-04 OVMax= 3.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -648.276040215850 Delta-E= 0.000000339336 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276040555186 IErMin= 1 ErrMin= 2.57D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D+00 0.321D+00 Coeff: 0.679D+00 0.321D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=1.95D-04 DE= 3.39D-07 OVMax= 3.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 9.14D-01 E= -648.276040794631 Delta-E= -0.000000578781 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276040794631 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-01 0.261D+00 0.704D+00 Coeff: 0.350D-01 0.261D+00 0.704D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.75D-05 DE=-5.79D-07 OVMax= 9.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.32D-07 CP: 1.00D+00 9.43D-01 7.86D-01 E= -648.276040857211 Delta-E= -0.000000062580 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276040857211 IErMin= 4 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 8.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.179D+00 0.515D+00 0.309D+00 Coeff: -0.273D-02 0.179D+00 0.515D+00 0.309D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=2.13D-05 DE=-6.26D-08 OVMax= 5.01D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 9.47D-01 7.63D-01 3.47D-01 E= -648.276040873497 Delta-E= -0.000000016286 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276040873497 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.892D-01 0.259D+00 0.190D+00 0.467D+00 Coeff: -0.397D-02 0.892D-01 0.259D+00 0.190D+00 0.467D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.99D-06 DE=-1.63D-08 OVMax= 8.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.47D-01 7.65D-01 3.82D-01 6.75D-01 E= -648.276040873961 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276040873961 IErMin= 6 ErrMin= 7.12D-07 ErrMax= 7.12D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.401D-01 0.117D+00 0.952D-01 0.344D+00 0.406D+00 Coeff: -0.235D-02 0.401D-01 0.117D+00 0.952D-01 0.344D+00 0.406D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=2.26D-06 DE=-4.64D-10 OVMax= 3.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 9.47D-01 7.65D-01 3.73D-01 6.59D-01 CP: 5.88D-01 E= -648.276040873973 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276040873973 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.189D-01 0.553D-01 0.468D-01 0.192D+00 0.286D+00 Coeff-Com: 0.402D+00 Coeff: -0.115D-02 0.189D-01 0.553D-01 0.468D-01 0.192D+00 0.286D+00 Coeff: 0.402D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=7.24D-07 DE=-1.21D-11 OVMax= 1.30D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.47D-01 7.65D-01 3.75D-01 6.60D-01 CP: 5.65D-01 6.16D-01 E= -648.276040873999 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276040873999 IErMin= 8 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03 0.599D-02 0.180D-01 0.158D-01 0.740D-01 0.128D+00 Coeff-Com: 0.284D+00 0.475D+00 Coeff: -0.441D-03 0.599D-02 0.180D-01 0.158D-01 0.740D-01 0.128D+00 Coeff: 0.284D+00 0.475D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.53D-09 MaxDP=2.37D-07 DE=-2.59D-11 OVMax= 4.71D-07 SCF Done: E(RB-VWN5+P8) = -648.276040874 A.U. after 14 cycles Convg = 0.7533D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418115932437D+02 PE=-3.076027055982D+03 EE= 1.004647693491D+03 Leave Link 502 at Tue Nov 11 01:03:42 2003, MaxMem= 12582912 cpu: 158.7 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:03:43 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:03:43 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:04:13 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.90903342D-01-2.10784865D-02-4.91445852D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014116 0.000180262 -0.000103908 2 6 0.000285742 0.000081913 -0.000022525 3 6 0.000168886 -0.000524979 0.000577826 4 6 0.001078700 -0.000279884 0.000847965 5 6 -0.001304337 0.000738499 0.000130272 6 6 0.000322330 -0.000562129 -0.000007955 7 6 0.000737804 0.002392880 -0.003312514 8 8 0.000422362 -0.000970388 0.001029039 9 8 -0.001060894 -0.000127457 0.001279939 10 8 0.002552768 -0.000308814 -0.001116439 11 6 -0.003887978 0.002038919 0.001382670 12 8 0.001238187 -0.000931420 -0.000526300 13 6 -0.000576891 -0.001030379 -0.000431878 14 1 -0.000480155 -0.001099397 0.000216167 15 1 -0.001158544 -0.000156713 -0.000441999 16 1 -0.000684508 0.000989156 -0.000323708 17 1 0.000573394 -0.000702696 0.000220896 18 1 0.000352201 -0.000029161 0.000166243 19 1 0.000983372 0.000073233 -0.000899573 20 1 -0.000117338 0.000898926 0.000274995 21 1 0.000540781 -0.000670371 0.001060787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887978 RMS 0.001062262 Leave Link 716 at Tue Nov 11 01:04:13 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001737602 RMS 0.000621553 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.94D-01 RLast= 2.11D-01 DXMaxT set to 5.77D-01 Eigenvalues --- 0.00142 0.00790 0.01120 0.01555 0.01755 Eigenvalues --- 0.02022 0.02078 0.02106 0.02126 0.02135 Eigenvalues --- 0.02151 0.02164 0.02204 0.02324 0.02638 Eigenvalues --- 0.07303 0.07683 0.08014 0.14850 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16168 Eigenvalues --- 0.16402 0.21198 0.22016 0.22392 0.24217 Eigenvalues --- 0.24699 0.24995 0.25044 0.25527 0.25858 Eigenvalues --- 0.26548 0.32468 0.33870 0.33964 0.34265 Eigenvalues --- 0.34686 0.34927 0.34944 0.35007 0.36845 Eigenvalues --- 0.40872 0.41478 0.42641 0.45003 0.45989 Eigenvalues --- 0.46315 0.47706 0.51265 0.51752 0.62136 Eigenvalues --- 0.94585 0.956331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.67543983D-04. Quartic linear search produced a step of -0.07140. Iteration 1 RMS(Cart)= 0.04324993 RMS(Int)= 0.00143658 Iteration 2 RMS(Cart)= 0.00170635 RMS(Int)= 0.00014058 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00014057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65409 0.00101 0.00008 -0.00031 -0.00023 2.65386 R2 2.64658 0.00097 0.00007 -0.00045 -0.00038 2.64620 R3 2.07674 0.00121 0.00020 -0.00153 -0.00133 2.07541 R4 2.64332 0.00099 0.00010 -0.00073 -0.00063 2.64269 R5 2.07531 0.00123 0.00019 -0.00149 -0.00130 2.07402 R6 2.67190 0.00092 0.00003 0.00042 0.00045 2.67235 R7 2.07174 0.00124 0.00019 -0.00144 -0.00125 2.07048 R8 2.68601 0.00001 0.00015 -0.00170 -0.00154 2.68447 R9 2.81701 0.00134 0.00034 -0.00339 -0.00305 2.81396 R10 2.65092 0.00127 0.00009 -0.00014 -0.00005 2.65086 R11 2.60667 0.00065 -0.00030 0.00380 0.00351 2.61018 R12 2.07497 0.00094 0.00016 -0.00129 -0.00113 2.07384 R13 2.58029 -0.00148 0.00015 -0.00265 -0.00250 2.57779 R14 2.31052 -0.00081 -0.00013 0.00158 0.00145 2.31197 R15 1.85487 0.00014 0.00011 -0.00128 -0.00117 1.85370 R16 2.64781 -0.00174 -0.00018 0.00185 0.00167 2.64948 R17 2.27912 0.00024 -0.00011 0.00130 0.00119 2.28031 R18 2.84040 0.00054 0.00023 -0.00284 -0.00261 2.83779 R19 2.08178 0.00133 0.00020 -0.00130 -0.00110 2.08068 R20 2.09196 0.00095 0.00016 -0.00155 -0.00138 2.09058 R21 2.08721 0.00133 0.00023 -0.00172 -0.00149 2.08572 A1 2.09525 -0.00020 0.00011 -0.00172 -0.00162 2.09362 A2 2.09990 0.00010 -0.00009 0.00136 0.00127 2.10117 A3 2.08802 0.00010 -0.00001 0.00034 0.00033 2.08836 A4 2.08817 0.00005 0.00003 -0.00036 -0.00034 2.08782 A5 2.10044 0.00003 -0.00004 0.00068 0.00064 2.10108 A6 2.09458 -0.00009 0.00001 -0.00033 -0.00031 2.09426 A7 2.11775 0.00022 -0.00015 0.00250 0.00235 2.12010 A8 2.10079 -0.00006 0.00015 -0.00212 -0.00198 2.09881 A9 2.06463 -0.00016 0.00000 -0.00042 -0.00042 2.06420 A10 2.06408 -0.00043 0.00016 -0.00287 -0.00278 2.06131 A11 2.09946 0.00008 0.00006 -0.00113 -0.00114 2.09832 A12 2.11913 0.00034 -0.00019 0.00327 0.00301 2.12214 A13 2.09861 0.00068 -0.00006 0.00111 0.00105 2.09966 A14 2.13456 -0.00072 -0.00088 0.01227 0.01138 2.14594 A15 2.04822 0.00005 0.00093 -0.01316 -0.01223 2.03600 A16 2.10251 -0.00033 -0.00009 0.00126 0.00115 2.10365 A17 2.11893 0.00016 0.00001 0.00025 0.00026 2.11919 A18 2.06174 0.00016 0.00008 -0.00150 -0.00141 2.06033 A19 1.95845 0.00023 -0.00013 0.00208 0.00187 1.96032 A20 2.20902 -0.00012 0.00020 -0.00268 -0.00256 2.20646 A21 2.11560 -0.00009 -0.00008 0.00096 0.00079 2.11639 A22 1.83257 -0.00065 -0.00040 0.00363 0.00323 1.83580 A23 2.07137 -0.00014 0.00002 0.00178 0.00179 2.07317 A24 2.13858 0.00115 0.00008 0.00019 -0.00051 2.13808 A25 1.90950 -0.00011 -0.00014 0.00204 0.00113 1.91063 A26 2.23501 -0.00103 0.00006 -0.00133 -0.00204 2.23296 A27 1.91724 -0.00006 0.00008 -0.00046 -0.00037 1.91686 A28 1.87448 -0.00015 -0.00038 0.00096 0.00058 1.87506 A29 1.93746 0.00052 0.00005 0.00204 0.00209 1.93955 A30 1.91442 -0.00005 0.00036 -0.00433 -0.00397 1.91045 A31 1.93700 -0.00015 -0.00001 -0.00012 -0.00013 1.93687 A32 1.88178 -0.00010 -0.00012 0.00188 0.00176 1.88354 D1 -0.00364 -0.00011 0.00048 -0.00757 -0.00709 -0.01073 D2 -3.14093 -0.00010 0.00022 -0.00496 -0.00475 3.13751 D3 -3.13887 -0.00011 0.00023 -0.00437 -0.00414 3.14018 D4 0.00703 -0.00011 -0.00003 -0.00176 -0.00180 0.00523 D5 0.00204 0.00004 -0.00012 0.00330 0.00318 0.00523 D6 -3.14013 0.00006 -0.00064 0.00967 0.00903 -3.13110 D7 3.13732 0.00005 0.00013 0.00012 0.00026 3.13758 D8 -0.00485 0.00007 -0.00039 0.00650 0.00610 0.00125 D9 0.00111 0.00011 0.00010 -0.00137 -0.00128 -0.00017 D10 -3.13340 0.00003 -0.00043 0.00514 0.00469 -3.12871 D11 3.13841 0.00011 0.00036 -0.00396 -0.00361 3.13480 D12 0.00391 0.00002 -0.00018 0.00255 0.00236 0.00627 D13 0.00295 -0.00006 -0.00102 0.01420 0.01318 0.01613 D14 -3.10469 0.00002 -0.00269 0.03829 0.03556 -3.06913 D15 3.13760 0.00003 -0.00050 0.00781 0.00732 -3.13827 D16 0.02996 0.00011 -0.00216 0.03190 0.02970 0.05966 D17 -0.00454 -0.00001 0.00137 -0.01836 -0.01698 -0.02152 D18 -3.08002 -0.00020 0.00144 -0.02195 -0.02052 -3.10054 D19 3.10270 -0.00009 0.00306 -0.04282 -0.03977 3.06293 D20 0.02722 -0.00028 0.00313 -0.04641 -0.04331 -0.01609 D21 0.00417 0.00066 0.00487 -0.07702 -0.07218 -0.06800 D22 -3.12048 -0.00105 0.00551 -0.10162 -0.09612 3.06659 D23 -3.10238 0.00075 0.00314 -0.05203 -0.04888 3.13193 D24 0.05615 -0.00096 0.00379 -0.07663 -0.07282 -0.01667 D25 0.00211 0.00002 -0.00082 0.00990 0.00909 0.01120 D26 -3.13893 0.00000 -0.00031 0.00373 0.00343 -3.13549 D27 3.08079 0.00016 -0.00095 0.01423 0.01326 3.09405 D28 -0.06025 0.00014 -0.00044 0.00807 0.00761 -0.05264 D29 -1.25620 -0.00004 -0.00646 0.10369 0.09723 -1.15897 D30 1.94970 -0.00025 -0.00636 0.09972 0.09337 2.04307 D31 -3.12001 -0.00087 0.00054 -0.01846 -0.01794 -3.13794 D32 0.00568 0.00073 -0.00006 0.00460 0.00456 0.01024 D33 -0.17997 -0.00084 0.00039 -0.04776 -0.04739 -0.22736 D34 2.94817 0.00019 0.00241 0.01839 0.02082 2.96899 D35 2.89901 -0.00051 0.00020 -0.05944 -0.05922 2.83979 D36 -1.30302 -0.00070 0.00046 -0.06433 -0.06386 -1.36688 D37 0.75012 -0.00063 0.00012 -0.06036 -0.06022 0.68990 D38 -0.25698 0.00062 0.00235 0.01141 0.01374 -0.24324 D39 1.82417 0.00043 0.00261 0.00651 0.00911 1.83328 D40 -2.40588 0.00050 0.00227 0.01049 0.01274 -2.39313 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.205983 0.001800 NO RMS Displacement 0.043222 0.001200 NO Predicted change in Energy=-1.383325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952692 -2.353823 0.157977 2 6 0 -2.784669 -1.281459 -0.202687 3 6 0 -2.258998 0.013286 -0.257248 4 6 0 -0.901755 0.272376 0.043714 5 6 0 -0.070749 -0.827354 0.387242 6 6 0 -0.602075 -2.124201 0.447752 7 6 0 -0.392984 1.671656 0.066891 8 8 0 -1.344279 2.574998 -0.307018 9 8 0 0.733397 2.029867 0.382750 10 8 0 1.255727 -0.683899 0.744624 11 6 0 2.169864 -0.235410 -0.219193 12 8 0 1.901717 -0.188188 -1.394761 13 6 0 3.482154 0.074837 0.441660 14 1 0 -2.352687 -3.375518 0.206116 15 1 0 -3.843362 -1.453994 -0.434967 16 1 0 -2.901634 0.859118 -0.525652 17 1 0 0.071770 -2.945634 0.722580 18 1 0 -0.901800 3.449109 -0.258286 19 1 0 4.279238 0.125434 -0.316233 20 1 0 3.379984 1.059545 0.935403 21 1 0 3.722544 -0.671307 1.218622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 C 2.422693 1.398454 0.000000 4 C 2.830980 2.453667 1.414148 0.000000 5 C 2.434005 2.814176 2.431147 1.420558 0.000000 6 C 1.400308 2.428374 2.794865 2.448803 1.402776 7 C 4.318040 3.809688 2.517393 1.489084 2.539982 8 O 4.987952 4.117994 2.720580 2.370846 3.698631 9 O 5.146099 4.866663 3.664781 2.424343 2.968228 10 O 3.664254 4.192765 3.720633 2.461801 1.381246 11 C 4.650312 5.063782 4.436003 3.124389 2.395519 12 O 4.685877 4.957670 4.318110 3.184459 2.733988 13 C 5.959565 6.444206 5.783864 4.406363 3.666065 14 H 1.098259 2.176881 3.421619 3.929212 3.425374 15 H 2.176214 1.097522 2.166727 3.444204 3.911690 16 H 3.419186 2.167962 1.095652 2.160547 3.419279 17 H 2.183453 3.432906 3.892012 3.429898 2.149390 18 H 5.911994 5.091813 3.694166 3.191056 4.404030 19 H 6.723731 7.203543 6.539464 5.195560 4.508334 20 H 6.379100 6.691674 5.857917 4.443876 3.970948 21 H 6.013662 6.688514 6.198847 4.863649 3.886466 6 7 8 9 10 6 C 0.000000 7 C 3.820642 0.000000 8 O 4.816951 1.364110 0.000000 9 O 4.363942 1.223444 2.256033 0.000000 10 O 2.369395 2.954016 4.299581 2.787169 0.000000 11 C 3.419941 3.207325 4.500590 2.749046 1.402045 12 O 3.662236 3.295618 4.399416 3.073155 2.289104 13 C 4.638613 4.207966 5.486873 3.373615 2.371591 14 H 2.165370 5.416068 6.057131 6.226821 4.533813 15 H 3.425539 4.682591 4.742844 5.809705 5.290104 16 H 3.890460 2.702712 2.327531 3.925468 4.612825 17 H 1.097429 4.686715 5.791602 5.030790 2.552976 18 H 5.625843 1.877225 0.980934 2.258106 4.768911 19 H 5.428789 4.936319 6.133872 4.085148 3.304854 20 H 5.121605 3.919730 5.114574 2.872521 2.754716 21 H 4.626821 4.873759 6.207960 4.114611 2.511974 11 12 13 14 15 11 C 0.000000 12 O 1.206687 0.000000 13 C 1.501694 2.437090 0.000000 14 H 5.522195 5.551741 6.782757 0.000000 15 H 6.139251 5.960655 7.534520 2.515026 0.000000 16 H 5.197307 4.992432 6.504117 4.332317 2.499112 17 H 3.554469 3.928785 4.564305 2.515856 4.346628 18 H 4.797117 4.730878 5.576262 6.992587 5.720526 19 H 2.142215 2.629485 1.101048 7.517443 8.275587 20 H 2.115275 3.028494 1.106287 7.284584 7.769976 21 H 2.160586 3.221581 1.103715 6.726541 7.783951 16 17 18 19 20 16 H 0.000000 17 H 4.987520 0.000000 18 H 3.283119 6.542375 0.000000 19 H 7.221293 5.311627 6.155756 0.000000 20 H 6.452409 5.199138 5.046641 1.802169 0.000000 21 H 7.018862 4.329754 6.367389 1.816724 1.787011 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480552 -1.790793 -0.044536 2 6 0 3.032958 -0.523562 0.202854 3 6 0 2.208230 0.605661 0.184136 4 6 0 0.822631 0.503661 -0.079542 5 6 0 0.278222 -0.788414 -0.307900 6 6 0 1.108817 -1.918782 -0.295186 7 6 0 -0.012932 1.731784 -0.184039 8 8 0 0.696725 2.865504 0.084032 9 8 0 -1.199255 1.780264 -0.479170 10 8 0 -1.050522 -0.999337 -0.620616 11 6 0 -2.025450 -0.709039 0.344254 12 8 0 -1.751593 -0.503728 1.501381 13 6 0 -3.387752 -0.779720 -0.283616 14 1 0 3.116878 -2.685866 -0.034230 15 1 0 4.106494 -0.415612 0.403903 16 1 0 2.630421 1.600612 0.363803 17 1 0 0.650271 -2.898207 -0.481766 18 1 0 0.053170 3.599784 -0.010316 19 1 0 -4.156457 -0.862461 0.500318 20 1 0 -3.539938 0.157345 -0.851612 21 1 0 -3.455337 -1.622000 -0.993676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1445130 0.7413380 0.4981501 Leave Link 202 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.5982590618 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:04:14 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69731625095 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:05:15 2003, MaxMem= 12582912 cpu: 59.7 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:05:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586023871400 Leave Link 401 at Tue Nov 11 01:05:19 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.262946262955 DIIS: error= 4.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.262946262955 IErMin= 1 ErrMin= 4.25D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 9.03D-03 BMatP= 9.03D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.15D-04 MaxDP=2.71D-02 OVMax= 3.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.15D-04 CP: 1.00D+00 E= -648.275973187676 Delta-E= -0.013026924721 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.275973187676 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 9.03D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: 0.616D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.612D-02 0.994D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=5.21D-03 DE=-1.30D-02 OVMax= 6.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.99D-01 9.48D-01 E= -648.275816466992 Delta-E= 0.000156720684 Rises=F Damp=F DIIS: error= 9.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.275973187676 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 9.14D-04 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.360D-02 0.603D+00 0.401D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.896D-03 0.658D+00 0.343D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.66D-05 MaxDP=4.33D-03 DE= 1.57D-04 OVMax= 6.40D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.33D-05 CP: 1.00D+00 9.62D-01 4.13D-01 E= -648.276073504884 Delta-E= -0.000257037892 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276073504884 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.530D-03 0.281D+00 0.247D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.529D-03 0.281D+00 0.247D+00 0.473D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=1.57D-03 DE=-2.57D-04 OVMax= 2.30D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 9.69D-01 4.59D-01 4.36D-01 E= -648.276100819895 Delta-E= -0.000027315011 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276100819895 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.735D-04 0.177D+00 0.162D+00 0.357D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: 0.734D-04 0.177D+00 0.162D+00 0.357D+00 0.305D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.49D-04 DE=-2.73D-05 OVMax= 6.49D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 9.69D-01 4.52D-01 4.95D-01 3.38D-01 E= -648.276108612657 Delta-E= -0.000007792762 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276108612657 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 9.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04 0.777D-01 0.716D-01 0.161D+00 0.152D+00 0.538D+00 Coeff: 0.372D-04 0.777D-01 0.716D-01 0.161D+00 0.152D+00 0.538D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=8.11D-05 DE=-7.79D-06 OVMax= 1.28D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -648.275988954746 Delta-E= 0.000119657911 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.275988954746 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=8.11D-05 DE= 1.20D-04 OVMax= 2.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 E= -648.275988802228 Delta-E= 0.000000152518 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.275988954746 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D+00 0.347D+00 Coeff: 0.653D+00 0.347D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=2.13D-04 DE= 1.53D-07 OVMax= 3.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 9.41D-01 E= -648.275989181692 Delta-E= -0.000000379464 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.275989181692 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01 0.306D+00 0.677D+00 Coeff: 0.176D-01 0.306D+00 0.677D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=7.98D-05 DE=-3.79D-07 OVMax= 1.21D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 9.69D-01 7.20D-01 E= -648.275989260514 Delta-E= -0.000000078822 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.275989260514 IErMin= 4 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.210D+00 0.485D+00 0.309D+00 Coeff: -0.444D-02 0.210D+00 0.485D+00 0.309D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=1.86D-05 DE=-7.88D-08 OVMax= 4.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 9.71D-01 7.09D-01 4.29D-01 E= -648.275989271321 Delta-E= -0.000000010807 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.275989271321 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.101D+00 0.237D+00 0.197D+00 0.469D+00 Coeff: -0.404D-02 0.101D+00 0.237D+00 0.197D+00 0.469D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=3.45D-06 DE=-1.08D-08 OVMax= 9.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 9.71D-01 7.11D-01 4.56D-01 6.28D-01 E= -648.275989271802 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.275989271802 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.469D-01 0.111D+00 0.104D+00 0.343D+00 0.397D+00 Coeff: -0.235D-02 0.469D-01 0.111D+00 0.104D+00 0.343D+00 0.397D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=2.11D-06 DE=-4.82D-10 OVMax= 3.44D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 9.71D-01 7.12D-01 4.40D-01 6.24D-01 CP: 5.97D-01 E= -648.275989271859 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.275989271859 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.199D-01 0.476D-01 0.465D-01 0.177D+00 0.287D+00 Coeff-Com: 0.423D+00 Coeff: -0.108D-02 0.199D-01 0.476D-01 0.465D-01 0.177D+00 0.287D+00 Coeff: 0.423D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=8.94D-07 DE=-5.64D-11 OVMax= 1.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 9.71D-01 7.12D-01 4.42D-01 6.42D-01 CP: 6.16D-01 7.02D-01 E= -648.275989271825 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.275989271859 IErMin= 8 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.656D-02 0.160D-01 0.166D-01 0.704D-01 0.141D+00 Coeff-Com: 0.290D+00 0.460D+00 Coeff: -0.433D-03 0.656D-02 0.160D-01 0.166D-01 0.704D-01 0.141D+00 Coeff: 0.290D+00 0.460D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=2.83D-07 DE= 3.37D-11 OVMax= 4.52D-07 SCF Done: E(RB-VWN5+P8) = -648.275989272 A.U. after 14 cycles Convg = 0.6950D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418178500603D+02 PE=-3.076638269756D+03 EE= 1.004946171362D+03 Leave Link 502 at Tue Nov 11 01:07:58 2003, MaxMem= 12582912 cpu: 158.7 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:07:59 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:07:59 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:08:29 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.71029212D-01-4.67169322D-02-4.62865612D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376264 0.000636645 -0.000084190 2 6 0.000539554 0.000062290 0.000022356 3 6 0.000171713 -0.000539872 0.000619988 4 6 0.000411055 -0.000604247 0.000527430 5 6 0.000872326 -0.000159120 0.001096229 6 6 -0.000168476 -0.000693481 -0.000602133 7 6 0.001888489 0.002940817 -0.001313059 8 8 -0.000280161 -0.001187976 0.000270703 9 8 -0.001215889 -0.000438224 -0.000072319 10 8 0.000452802 0.002892579 -0.001442555 11 6 -0.002436219 -0.006473800 -0.000282481 12 8 0.000419414 0.002219684 0.000509501 13 6 -0.001021864 0.001680288 -0.000195220 14 1 -0.000676902 -0.001498432 0.000240411 15 1 -0.001583995 -0.000240040 -0.000544061 16 1 -0.000900794 0.001426338 -0.000343703 17 1 0.000810137 -0.000979371 0.000329699 18 1 0.000755847 0.000327237 0.000321035 19 1 0.001125043 0.000178896 -0.001342724 20 1 0.000280682 0.001422448 0.001065451 21 1 0.000180974 -0.000972659 0.001219642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473800 RMS 0.001322268 Leave Link 716 at Tue Nov 11 01:08:29 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002320103 RMS 0.000849627 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 8 7 Trust test=-3.73D-01 RLast= 2.50D-01 DXMaxT set to 2.89D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56858. Iteration 1 RMS(Cart)= 0.02454883 RMS(Int)= 0.00046330 Iteration 2 RMS(Cart)= 0.00055474 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65386 0.00140 0.00013 0.00000 0.00013 2.65399 R2 2.64620 0.00110 0.00022 0.00000 0.00022 2.64642 R3 2.07541 0.00165 0.00076 0.00000 0.00076 2.07617 R4 2.64269 0.00122 0.00036 0.00000 0.00036 2.64305 R5 2.07402 0.00168 0.00074 0.00000 0.00074 2.07475 R6 2.67235 0.00094 -0.00026 0.00000 -0.00026 2.67209 R7 2.07048 0.00171 0.00071 0.00000 0.00071 2.07119 R8 2.68447 0.00021 0.00088 0.00000 0.00088 2.68534 R9 2.81396 0.00192 0.00174 0.00000 0.00174 2.81570 R10 2.65086 0.00153 0.00003 0.00000 0.00003 2.65089 R11 2.61018 -0.00097 -0.00199 0.00000 -0.00199 2.60818 R12 2.07384 0.00131 0.00064 0.00000 0.00064 2.07448 R13 2.57779 -0.00106 0.00142 0.00000 0.00142 2.57921 R14 2.31197 -0.00127 -0.00082 0.00000 -0.00082 2.31115 R15 1.85370 0.00065 0.00067 0.00000 0.00067 1.85436 R16 2.64948 -0.00226 -0.00095 0.00000 -0.00095 2.64853 R17 2.28031 -0.00051 -0.00068 0.00000 -0.00068 2.27963 R18 2.83779 0.00131 0.00148 0.00000 0.00148 2.83927 R19 2.08068 0.00174 0.00062 0.00000 0.00062 2.08130 R20 2.09058 0.00172 0.00079 0.00000 0.00079 2.09137 R21 2.08572 0.00156 0.00085 0.00000 0.00085 2.08657 A1 2.09362 0.00005 0.00092 0.00000 0.00093 2.09455 A2 2.10117 -0.00006 -0.00072 0.00000 -0.00072 2.10044 A3 2.08836 0.00001 -0.00019 0.00000 -0.00019 2.08817 A4 2.08782 0.00009 0.00019 0.00000 0.00020 2.08802 A5 2.10108 0.00001 -0.00037 0.00000 -0.00037 2.10071 A6 2.09426 -0.00009 0.00018 0.00000 0.00018 2.09444 A7 2.12010 -0.00014 -0.00134 0.00000 -0.00134 2.11876 A8 2.09881 0.00023 0.00112 0.00000 0.00113 2.09994 A9 2.06420 -0.00009 0.00024 0.00000 0.00024 2.06444 A10 2.06131 -0.00003 0.00158 0.00000 0.00160 2.06290 A11 2.09832 0.00069 0.00065 0.00000 0.00067 2.09899 A12 2.12214 -0.00065 -0.00171 0.00000 -0.00169 2.12045 A13 2.09966 0.00067 -0.00060 0.00000 -0.00060 2.09906 A14 2.14594 -0.00232 -0.00647 0.00000 -0.00647 2.13947 A15 2.03600 0.00166 0.00695 0.00000 0.00695 2.04295 A16 2.10365 -0.00062 -0.00065 0.00000 -0.00065 2.10301 A17 2.11919 0.00032 -0.00015 0.00000 -0.00015 2.11904 A18 2.06033 0.00030 0.00080 0.00000 0.00080 2.06113 A19 1.96032 0.00035 -0.00106 0.00000 -0.00104 1.95928 A20 2.20646 -0.00028 0.00146 0.00000 0.00148 2.20793 A21 2.11639 -0.00007 -0.00045 0.00000 -0.00043 2.11596 A22 1.83580 -0.00108 -0.00184 0.00000 -0.00184 1.83397 A23 2.07317 0.00007 -0.00102 0.00000 -0.00102 2.07215 A24 2.13808 0.00131 0.00029 0.00000 0.00048 2.13856 A25 1.91063 -0.00032 -0.00064 0.00000 -0.00045 1.91018 A26 2.23296 -0.00088 0.00116 0.00000 0.00135 2.23432 A27 1.91686 -0.00030 0.00021 0.00000 0.00021 1.91708 A28 1.87506 0.00082 -0.00033 0.00000 -0.00033 1.87473 A29 1.93955 -0.00019 -0.00119 0.00000 -0.00119 1.93836 A30 1.91045 -0.00017 0.00226 0.00000 0.00226 1.91271 A31 1.93687 0.00023 0.00007 0.00000 0.00007 1.93694 A32 1.88354 -0.00036 -0.00100 0.00000 -0.00100 1.88254 D1 -0.01073 0.00001 0.00403 0.00000 0.00403 -0.00670 D2 3.13751 -0.00006 0.00270 0.00000 0.00270 3.14021 D3 3.14018 -0.00007 0.00235 0.00000 0.00235 -3.14066 D4 0.00523 -0.00015 0.00102 0.00000 0.00102 0.00625 D5 0.00523 0.00004 -0.00181 0.00000 -0.00181 0.00341 D6 -3.13110 -0.00009 -0.00513 0.00000 -0.00514 -3.13623 D7 3.13758 0.00013 -0.00015 0.00000 -0.00015 3.13743 D8 0.00125 -0.00001 -0.00347 0.00000 -0.00347 -0.00222 D9 -0.00017 0.00010 0.00073 0.00000 0.00073 0.00056 D10 -3.12871 -0.00011 -0.00267 0.00000 -0.00266 -3.13137 D11 3.13480 0.00017 0.00205 0.00000 0.00205 3.13685 D12 0.00627 -0.00004 -0.00134 0.00000 -0.00134 0.00493 D13 0.01613 -0.00026 -0.00749 0.00000 -0.00750 0.00864 D14 -3.06913 -0.00040 -0.02022 0.00000 -0.02021 -3.08934 D15 -3.13827 -0.00005 -0.00416 0.00000 -0.00416 3.14075 D16 0.05966 -0.00020 -0.01689 0.00000 -0.01688 0.04278 D17 -0.02152 0.00030 0.00965 0.00000 0.00965 -0.01187 D18 -3.10054 0.00011 0.01167 0.00000 0.01167 -3.08887 D19 3.06293 0.00049 0.02261 0.00000 0.02261 3.08555 D20 -0.01609 0.00030 0.02463 0.00000 0.02463 0.00854 D21 -0.06800 0.00040 0.04104 0.00000 0.04104 -0.02696 D22 3.06659 -0.00008 0.05465 0.00000 0.05465 3.12124 D23 3.13193 0.00023 0.02779 0.00000 0.02779 -3.12347 D24 -0.01667 -0.00025 0.04140 0.00000 0.04140 0.02473 D25 0.01120 -0.00020 -0.00517 0.00000 -0.00517 0.00603 D26 -3.13549 -0.00007 -0.00195 0.00000 -0.00196 -3.13745 D27 3.09405 -0.00016 -0.00754 0.00000 -0.00754 3.08651 D28 -0.05264 -0.00003 -0.00433 0.00000 -0.00432 -0.05696 D29 -1.15897 0.00039 -0.05528 0.00000 -0.05528 -1.21425 D30 2.04307 0.00023 -0.05309 0.00000 -0.05309 1.98998 D31 -3.13794 -0.00033 0.01020 0.00000 0.01020 -3.12774 D32 0.01024 0.00013 -0.00259 0.00000 -0.00260 0.00764 D33 -0.22736 0.00054 0.02694 0.00000 0.02695 -0.20041 D34 2.96899 -0.00138 -0.01184 0.00000 -0.01185 2.95715 D35 2.83979 0.00105 0.03367 0.00000 0.03367 2.87346 D36 -1.36688 0.00115 0.03631 0.00000 0.03631 -1.33057 D37 0.68990 0.00110 0.03424 0.00000 0.03424 0.72413 D38 -0.24324 -0.00110 -0.00781 0.00000 -0.00781 -0.25105 D39 1.83328 -0.00099 -0.00518 0.00000 -0.00518 1.82810 D40 -2.39313 -0.00104 -0.00725 0.00000 -0.00724 -2.40038 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.117158 0.001800 NO RMS Displacement 0.024564 0.001200 NO Predicted change in Energy=-6.637547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949535 -2.352493 0.145995 2 6 0 -2.785108 -1.278584 -0.201803 3 6 0 -2.262584 0.018025 -0.246230 4 6 0 -0.904537 0.275551 0.051794 5 6 0 -0.071205 -0.824488 0.390578 6 6 0 -0.599248 -2.123231 0.438143 7 6 0 -0.390002 1.673858 0.061675 8 8 0 -1.353371 2.581587 -0.271185 9 8 0 0.751544 2.027239 0.321951 10 8 0 1.250748 -0.670570 0.756198 11 6 0 2.176603 -0.270542 -0.216988 12 8 0 1.912696 -0.250185 -1.393919 13 6 0 3.478622 0.080391 0.445608 14 1 0 -2.347504 -3.375847 0.183678 15 1 0 -3.844271 -1.451877 -0.433219 16 1 0 -2.906829 0.865526 -0.506940 17 1 0 0.075533 -2.946095 0.707704 18 1 0 -0.903048 3.453041 -0.244739 19 1 0 4.280615 0.127759 -0.307784 20 1 0 3.353187 1.073792 0.917000 21 1 0 3.726408 -0.643418 1.241773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404431 0.000000 3 C 2.423055 1.398642 0.000000 4 C 2.829755 2.452793 1.414011 0.000000 5 C 2.433669 2.814674 2.432590 1.421022 0.000000 6 C 1.400423 2.429186 2.796432 2.448801 1.402793 7 C 4.318652 3.810888 2.518561 1.490002 2.539988 8 O 4.987443 4.117718 2.720136 2.371406 3.699084 9 O 5.148673 4.869362 3.666706 2.425695 2.968833 10 O 3.666473 4.192324 3.717865 2.456946 1.380191 11 C 4.635870 5.063097 4.448652 3.140682 2.393456 12 O 4.659170 4.954606 4.338444 3.209874 2.729490 13 C 5.955970 6.442070 5.783077 4.405141 3.663755 14 H 1.098660 2.176834 3.422046 3.928391 3.425461 15 H 2.176378 1.097911 2.167328 3.444021 3.912581 16 H 3.420290 2.169131 1.096029 2.160885 3.420885 17 H 2.183754 3.433812 3.893943 3.430709 2.150190 18 H 5.912024 5.092373 3.694276 3.191297 4.403731 19 H 6.721036 7.205100 6.544408 5.199706 4.509192 20 H 6.360246 6.668137 5.831348 4.417463 3.950575 21 H 6.028101 6.699790 6.206423 4.868902 3.896047 6 7 8 9 10 6 C 0.000000 7 C 3.821439 0.000000 8 O 4.817381 1.364862 0.000000 9 O 4.366296 1.223008 2.256054 0.000000 10 O 2.373578 2.944616 4.291092 2.777759 0.000000 11 C 3.401030 3.231997 4.538534 2.756999 1.401542 12 O 3.629686 3.335133 4.466168 3.078822 2.288646 13 C 4.635195 4.201523 5.487981 3.352978 2.371462 14 H 2.165686 5.417215 6.056915 6.230293 4.538031 15 H 3.426391 4.684775 4.743382 5.813436 5.290025 16 H 3.892400 2.703912 2.326731 3.926873 4.608747 17 H 1.097770 4.688074 5.792690 5.033870 2.561542 18 H 5.626139 1.876859 0.981286 2.256485 4.758663 19 H 5.425535 4.933719 6.145275 4.056961 3.309000 20 H 5.106075 3.886273 5.083002 2.834023 2.736586 21 H 4.641872 4.869007 6.204341 4.102231 2.522977 11 12 13 14 15 11 C 0.000000 12 O 1.206328 0.000000 13 C 1.502478 2.438291 0.000000 14 H 5.501909 5.514335 6.779228 0.000000 15 H 6.139481 5.959000 7.532924 2.514465 0.000000 16 H 5.216896 5.025870 6.503674 4.333480 2.500918 17 H 3.525356 3.880711 4.561724 2.516029 4.347328 18 H 4.832193 4.791963 5.572287 6.993119 5.722285 19 H 2.143304 2.632407 1.101378 7.513238 8.277968 20 H 2.116013 3.027916 1.106703 7.268764 7.746321 21 H 2.160768 3.223516 1.104163 6.743749 7.795793 16 17 18 19 20 16 H 0.000000 17 H 4.989820 0.000000 18 H 3.283157 6.543219 0.000000 19 H 7.227953 5.306835 6.158883 0.000000 20 H 6.423299 5.190983 5.012584 1.804217 0.000000 21 H 7.023869 4.349303 6.357873 1.817411 1.787059 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463334 -1.804952 -0.041623 2 6 0 3.028466 -0.542431 0.201471 3 6 0 2.215315 0.595310 0.178432 4 6 0 0.828963 0.504699 -0.084711 5 6 0 0.272372 -0.781957 -0.317149 6 6 0 1.091323 -1.920708 -0.297303 7 6 0 -0.001598 1.738864 -0.169028 8 8 0 0.726647 2.869129 0.065506 9 8 0 -1.199502 1.794686 -0.409148 10 8 0 -1.055839 -0.969557 -0.642093 11 6 0 -2.029487 -0.726518 0.336304 12 8 0 -1.753359 -0.557681 1.498403 13 6 0 -3.391102 -0.740498 -0.298716 14 1 0 3.091038 -2.706496 -0.025506 15 1 0 4.103170 -0.445127 0.403837 16 1 0 2.646281 1.587084 0.357127 17 1 0 0.624684 -2.896410 -0.485324 18 1 0 0.082650 3.606410 -0.002373 19 1 0 -4.165657 -0.826589 0.479543 20 1 0 -3.513899 0.216873 -0.840152 21 1 0 -3.477348 -1.559205 -1.034553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421280 0.7420696 0.4973663 Leave Link 202 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4324407392 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:08:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69674770244 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:09:31 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:09:31 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587264692610 Leave Link 401 at Tue Nov 11 01:09:35 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.271983547504 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.271983547504 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 GapD= 0.139 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.65D-04 MaxDP=1.53D-02 OVMax= 1.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.64D-04 CP: 1.00D+00 E= -648.276181690938 Delta-E= -0.004198143435 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276181690938 IErMin= 2 ErrMin= 4.19D-04 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.395D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.393D-02 0.996D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.02D-05 MaxDP=2.39D-03 DE=-4.20D-03 OVMax= 3.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.72D-05 CP: 9.99D-01 9.54D-01 E= -648.276136513134 Delta-E= 0.000045177804 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276181690938 IErMin= 2 ErrMin= 4.19D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.25D-05 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: -0.337D-02 0.600D+00 0.403D+00 Coeff-En: 0.000D+00 0.674D+00 0.326D+00 Coeff: -0.101D-02 0.652D+00 0.349D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=2.36D-03 DE= 4.52D-05 OVMax= 3.06D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.23D-05 CP: 1.00D+00 9.64D-01 3.86D-01 E= -648.276208283206 Delta-E= -0.000071770071 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276208283206 IErMin= 4 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 5.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.258D-03 0.273D+00 0.271D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.257D-03 0.272D+00 0.271D+00 0.457D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=7.01D-04 DE=-7.18D-05 OVMax= 1.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 9.71D-01 4.52D-01 4.31D-01 E= -648.276221587856 Delta-E= -0.000013304650 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276221587856 IErMin= 5 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-04 0.170D+00 0.174D+00 0.318D+00 0.338D+00 Coeff: 0.605D-04 0.170D+00 0.174D+00 0.318D+00 0.338D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.93D-04 DE=-1.33D-05 OVMax= 2.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276099228725 Delta-E= 0.000122359131 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276099228725 IErMin= 1 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.93D-04 DE= 1.22D-04 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -648.276099382445 Delta-E= -0.000000153720 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276099382445 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=8.99D-05 DE=-1.54D-07 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 9.77D-01 E= -648.276099378663 Delta-E= 0.000000003782 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276099382445 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01 0.490D+00 0.475D+00 Coeff: 0.347D-01 0.490D+00 0.475D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=6.33D-05 DE= 3.78D-09 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 9.99D-01 4.52D-01 E= -648.276099500313 Delta-E= -0.000000121650 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276099500313 IErMin= 4 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.325D+00 0.349D+00 0.327D+00 Coeff: -0.201D-02 0.325D+00 0.349D+00 0.327D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=2.06D-05 DE=-1.22D-07 OVMax= 3.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.00D+00 4.98D-01 4.66D-01 E= -648.276099511690 Delta-E= -0.000000011377 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276099511690 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.178D+00 0.196D+00 0.228D+00 0.402D+00 Coeff: -0.432D-02 0.178D+00 0.196D+00 0.228D+00 0.402D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=5.30D-06 DE=-1.14D-08 OVMax= 8.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.00D+00 5.07D-01 4.55D-01 5.55D-01 E= -648.276099512457 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276099512457 IErMin= 6 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 7.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.765D-01 0.852D-01 0.112D+00 0.274D+00 0.454D+00 Coeff: -0.223D-02 0.765D-01 0.852D-01 0.112D+00 0.274D+00 0.454D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.82D-06 DE=-7.66D-10 OVMax= 4.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 1.00D+00 5.02D-01 4.51D-01 5.75D-01 CP: 6.39D-01 E= -648.276099512499 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276099512499 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-03 0.296D-01 0.332D-01 0.475D-01 0.133D+00 0.291D+00 Coeff-Com: 0.467D+00 Coeff: -0.987D-03 0.296D-01 0.332D-01 0.475D-01 0.133D+00 0.291D+00 Coeff: 0.467D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=5.51D-07 DE=-4.25D-11 OVMax= 1.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.00D+00 5.03D-01 4.56D-01 5.68D-01 CP: 6.31D-01 6.91D-01 E= -648.276099512485 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -648.276099512499 IErMin= 8 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 8.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.677D-02 0.770D-02 0.120D-01 0.390D-01 0.990D-01 Coeff-Com: 0.251D+00 0.585D+00 Coeff: -0.278D-03 0.677D-02 0.770D-02 0.120D-01 0.390D-01 0.990D-01 Coeff: 0.251D+00 0.585D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=1.60D-07 DE= 1.46D-11 OVMax= 2.27D-07 SCF Done: E(RB-VWN5+P8) = -648.276099512 A.U. after 13 cycles Convg = 0.4655D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.418139941496D+02 PE=-3.076307990867D+03 EE= 1.004785456466D+03 Leave Link 502 at Tue Nov 11 01:12:05 2003, MaxMem= 12582912 cpu: 150.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:12:07 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:12:07 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.83090610D-01-3.17532190D-02-4.79500759D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170136 0.000378029 -0.000089145 2 6 0.000395649 0.000079556 -0.000003576 3 6 0.000164969 -0.000541648 0.000598485 4 6 0.000768239 -0.000393131 0.000703549 5 6 -0.000344898 0.000369572 0.000537259 6 6 0.000109443 -0.000617665 -0.000260006 7 6 0.001292462 0.002591728 -0.002463210 8 8 0.000108663 -0.001053321 0.000715372 9 8 -0.001157653 -0.000226747 0.000703198 10 8 0.001678173 0.001031004 -0.001319754 11 6 -0.003265107 -0.001628300 0.000780735 12 8 0.000887437 0.000428435 -0.000073306 13 6 -0.000801896 0.000131231 -0.000384382 14 1 -0.000564835 -0.001272021 0.000223834 15 1 -0.001341840 -0.000193315 -0.000486347 16 1 -0.000777434 0.001173652 -0.000331337 17 1 0.000676958 -0.000819886 0.000265956 18 1 0.000528667 0.000119313 0.000227668 19 1 0.001047207 0.000116320 -0.001089340 20 1 0.000042155 0.001131057 0.000615364 21 1 0.000383503 -0.000803864 0.001128984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265107 RMS 0.000945266 Leave Link 716 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002003848 RMS 0.000650440 Search for a local minimum. Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 Eigenvalues --- 0.00188 0.00790 0.01210 0.01671 0.01920 Eigenvalues --- 0.02047 0.02085 0.02121 0.02133 0.02144 Eigenvalues --- 0.02162 0.02165 0.02240 0.02516 0.04471 Eigenvalues --- 0.07225 0.07315 0.07734 0.14914 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16128 Eigenvalues --- 0.16609 0.21346 0.22013 0.22535 0.24323 Eigenvalues --- 0.24702 0.24994 0.25058 0.25546 0.25855 Eigenvalues --- 0.26752 0.32527 0.33886 0.33997 0.34256 Eigenvalues --- 0.34668 0.34927 0.34945 0.35010 0.37351 Eigenvalues --- 0.39539 0.41433 0.42693 0.45001 0.45930 Eigenvalues --- 0.46316 0.47772 0.51259 0.51489 0.55057 Eigenvalues --- 0.94319 0.956671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15146402D-04. Quartic linear search produced a step of -0.04197. Iteration 1 RMS(Cart)= 0.01312065 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00011805 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65399 0.00117 0.00000 0.00184 0.00184 2.65583 R2 2.64642 0.00102 0.00001 0.00146 0.00147 2.64789 R3 2.07617 0.00140 0.00002 0.00269 0.00271 2.07888 R4 2.64305 0.00109 0.00001 0.00146 0.00147 2.64452 R5 2.07475 0.00143 0.00002 0.00274 0.00276 2.07751 R6 2.67209 0.00094 -0.00001 0.00151 0.00150 2.67360 R7 2.07119 0.00144 0.00002 0.00280 0.00283 2.07402 R8 2.68534 0.00012 0.00003 -0.00016 -0.00013 2.68521 R9 2.81570 0.00160 0.00006 0.00296 0.00302 2.81871 R10 2.65089 0.00138 0.00000 0.00216 0.00216 2.65305 R11 2.60818 -0.00006 -0.00006 0.00028 0.00022 2.60840 R12 2.07448 0.00110 0.00002 0.00204 0.00206 2.07654 R13 2.57921 -0.00129 0.00005 -0.00203 -0.00198 2.57723 R14 2.31115 -0.00100 -0.00003 -0.00057 -0.00060 2.31055 R15 1.85436 0.00035 0.00002 0.00047 0.00049 1.85486 R16 2.64853 -0.00200 -0.00003 -0.00283 -0.00286 2.64567 R17 2.27963 -0.00012 -0.00002 0.00006 0.00003 2.27966 R18 2.83927 0.00085 0.00005 0.00161 0.00166 2.84093 R19 2.08130 0.00151 0.00002 0.00307 0.00308 2.08439 R20 2.09137 0.00128 0.00003 0.00249 0.00252 2.09388 R21 2.08657 0.00143 0.00003 0.00286 0.00289 2.08946 A1 2.09455 -0.00009 0.00003 -0.00020 -0.00017 2.09438 A2 2.10044 0.00003 -0.00002 0.00008 0.00005 2.10049 A3 2.08817 0.00006 -0.00001 0.00013 0.00012 2.08829 A4 2.08802 0.00007 0.00001 0.00024 0.00025 2.08827 A5 2.10071 0.00002 -0.00001 0.00022 0.00020 2.10092 A6 2.09444 -0.00009 0.00001 -0.00045 -0.00044 2.09399 A7 2.11876 0.00007 -0.00004 0.00036 0.00032 2.11908 A8 2.09994 0.00006 0.00004 0.00018 0.00021 2.10015 A9 2.06444 -0.00013 0.00001 -0.00051 -0.00050 2.06394 A10 2.06290 -0.00027 0.00005 -0.00114 -0.00109 2.06182 A11 2.09899 0.00033 0.00002 0.00087 0.00089 2.09988 A12 2.12045 -0.00006 -0.00006 0.00026 0.00020 2.12065 A13 2.09906 0.00067 -0.00002 0.00194 0.00191 2.10098 A14 2.13947 -0.00137 -0.00021 -0.00272 -0.00293 2.13654 A15 2.04295 0.00071 0.00022 0.00104 0.00126 2.04421 A16 2.10301 -0.00045 -0.00002 -0.00119 -0.00121 2.10179 A17 2.11904 0.00023 0.00000 0.00082 0.00082 2.11986 A18 2.06113 0.00022 0.00003 0.00037 0.00040 2.06153 A19 1.95928 0.00027 -0.00003 0.00088 0.00081 1.96009 A20 2.20793 -0.00015 0.00005 -0.00109 -0.00108 2.20686 A21 2.11596 -0.00011 -0.00002 0.00030 0.00025 2.11621 A22 1.83397 -0.00084 -0.00006 -0.00338 -0.00344 1.83053 A23 2.07215 -0.00006 -0.00003 0.00169 0.00166 2.07381 A24 2.13856 0.00123 0.00000 0.00332 0.00333 2.14188 A25 1.91018 -0.00024 -0.00003 -0.00027 -0.00029 1.90989 A26 2.23432 -0.00098 0.00003 -0.00305 -0.00301 2.23130 A27 1.91708 -0.00016 0.00001 -0.00043 -0.00042 1.91666 A28 1.87473 0.00026 -0.00001 0.00001 0.00000 1.87473 A29 1.93836 0.00021 -0.00004 0.00167 0.00163 1.93999 A30 1.91271 -0.00010 0.00007 -0.00065 -0.00058 1.91213 A31 1.93694 0.00001 0.00000 0.00014 0.00014 1.93708 A32 1.88254 -0.00021 -0.00003 -0.00078 -0.00081 1.88173 D1 -0.00670 -0.00006 0.00013 -0.00195 -0.00182 -0.00852 D2 3.14021 -0.00008 0.00009 -0.00370 -0.00362 3.13659 D3 -3.14066 -0.00010 0.00007 -0.00330 -0.00323 3.13930 D4 0.00625 -0.00012 0.00003 -0.00505 -0.00502 0.00123 D5 0.00341 0.00004 -0.00006 0.00233 0.00227 0.00569 D6 -3.13623 0.00000 -0.00016 0.00057 0.00040 -3.13583 D7 3.13743 0.00008 0.00000 0.00367 0.00366 3.14109 D8 -0.00222 0.00004 -0.00011 0.00190 0.00179 -0.00042 D9 0.00056 0.00011 0.00002 0.00189 0.00191 0.00247 D10 -3.13137 -0.00003 -0.00009 -0.00181 -0.00190 -3.13327 D11 3.13685 0.00013 0.00007 0.00364 0.00370 3.14055 D12 0.00493 -0.00001 -0.00004 -0.00006 -0.00011 0.00482 D13 0.00864 -0.00014 -0.00024 -0.00213 -0.00237 0.00627 D14 -3.08934 -0.00016 -0.00064 -0.00194 -0.00258 -3.09192 D15 3.14075 0.00000 -0.00013 0.00150 0.00137 -3.14106 D16 0.04278 -0.00003 -0.00054 0.00170 0.00116 0.04394 D17 -0.01187 0.00012 0.00031 0.00245 0.00276 -0.00910 D18 -3.08887 -0.00007 0.00037 -0.00249 -0.00211 -3.09098 D19 3.08555 0.00016 0.00072 0.00227 0.00299 3.08854 D20 0.00854 -0.00003 0.00078 -0.00267 -0.00188 0.00666 D21 -0.02696 0.00055 0.00131 -0.00642 -0.00511 -0.03207 D22 3.12124 -0.00064 0.00174 -0.02215 -0.02041 3.10083 D23 -3.12347 0.00053 0.00089 -0.00618 -0.00530 -3.12877 D24 0.02473 -0.00066 0.00132 -0.02192 -0.02060 0.00413 D25 0.00603 -0.00008 -0.00016 -0.00260 -0.00276 0.00326 D26 -3.13745 -0.00003 -0.00006 -0.00089 -0.00095 -3.13840 D27 3.08651 0.00003 -0.00024 0.00194 0.00171 3.08822 D28 -0.05696 0.00007 -0.00014 0.00365 0.00351 -0.05345 D29 -1.21425 0.00016 -0.00176 0.02436 0.02260 -1.19165 D30 1.98998 -0.00002 -0.00169 0.01953 0.01784 2.00782 D31 -3.12774 -0.00064 0.00032 -0.01208 -0.01176 -3.13950 D32 0.00764 0.00047 -0.00008 0.00271 0.00263 0.01027 D33 -0.20041 -0.00025 0.00086 -0.00873 -0.00787 -0.20828 D34 2.95715 -0.00048 -0.00038 -0.00866 -0.00904 2.94811 D35 2.87346 0.00016 0.00107 -0.00511 -0.00404 2.86942 D36 -1.33057 0.00010 0.00116 -0.00612 -0.00497 -1.33554 D37 0.72413 0.00011 0.00109 -0.00613 -0.00504 0.71909 D38 -0.25105 -0.00012 -0.00025 -0.00511 -0.00536 -0.25641 D39 1.82810 -0.00017 -0.00017 -0.00613 -0.00629 1.82181 D40 -2.40038 -0.00016 -0.00023 -0.00613 -0.00636 -2.40674 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.045125 0.001800 NO RMS Displacement 0.013077 0.001200 NO Predicted change in Energy=-5.745812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:12:37 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956339 -2.356514 0.149361 2 6 0 -2.788368 -1.278717 -0.198843 3 6 0 -2.260681 0.016597 -0.244464 4 6 0 -0.900251 0.269463 0.050438 5 6 0 -0.071927 -0.834052 0.389902 6 6 0 -0.603745 -2.132449 0.438587 7 6 0 -0.378235 1.666723 0.056155 8 8 0 -1.334633 2.577976 -0.282822 9 8 0 0.760494 2.015519 0.332948 10 8 0 1.251925 -0.682321 0.749960 11 6 0 2.171111 -0.262815 -0.219160 12 8 0 1.907884 -0.228346 -1.395933 13 6 0 3.471874 0.092066 0.445787 14 1 0 -2.359586 -3.379193 0.190902 15 1 0 -3.849393 -1.448123 -0.431534 16 1 0 -2.902166 0.867430 -0.507411 17 1 0 0.069458 -2.958037 0.708209 18 1 0 -0.879169 3.446702 -0.246735 19 1 0 4.273759 0.151624 -0.309241 20 1 0 3.339804 1.082115 0.925478 21 1 0 3.726895 -0.636210 1.237704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405405 0.000000 3 C 2.424742 1.399419 0.000000 4 C 2.832113 2.454382 1.414808 0.000000 5 C 2.434493 2.814853 2.432420 1.420951 0.000000 6 C 1.401202 2.430586 2.798284 2.451073 1.403935 7 C 4.322677 3.814365 2.521288 1.491599 2.541474 8 O 4.992243 4.122436 2.723913 2.372548 3.699854 9 O 5.150685 4.871264 3.668323 2.426230 2.969213 10 O 3.668324 4.192837 3.716957 2.455012 1.380308 11 C 4.642760 5.062499 4.440663 3.128780 2.393426 12 O 4.674318 4.958940 4.331606 3.197722 2.734180 13 C 5.962291 6.440902 5.774455 4.393546 3.663243 14 H 1.100094 2.178934 3.425013 3.932185 3.427933 15 H 2.178592 1.099371 2.168964 3.446714 3.914216 16 H 3.423412 2.171201 1.097525 2.162504 3.422055 17 H 2.185862 3.436571 3.896868 3.433621 2.152352 18 H 5.915615 5.096756 3.697865 3.191176 4.402477 19 H 6.731656 7.206365 6.536156 5.187835 4.510582 20 H 6.362048 6.662740 5.819753 4.405015 3.949487 21 H 6.036811 6.702621 6.202745 4.862131 3.897302 6 7 8 9 10 6 C 0.000000 7 C 3.825025 0.000000 8 O 4.821072 1.363813 0.000000 9 O 4.367830 1.222693 2.255015 0.000000 10 O 2.375571 2.942243 4.287944 2.773759 0.000000 11 C 3.409983 3.209062 4.512692 2.735958 1.400029 12 O 3.646827 3.305479 4.430393 3.056217 2.289374 13 C 4.643188 4.177882 5.460141 3.326257 2.370733 14 H 2.167648 5.422654 6.063234 6.233618 4.541880 15 H 3.429233 4.689247 4.749274 5.816554 5.292053 16 H 3.895757 2.706788 2.331001 3.929299 4.608599 17 H 1.098860 4.691909 5.796642 5.035336 2.564928 18 H 5.627828 1.873767 0.981547 2.252291 4.752241 19 H 5.437488 4.906128 6.110806 4.028590 3.308905 20 H 5.110974 3.862810 5.054498 2.806273 2.739211 21 H 4.650996 4.853005 6.185634 4.080415 2.522994 11 12 13 14 15 11 C 0.000000 12 O 1.206346 0.000000 13 C 1.503357 2.437347 0.000000 14 H 5.514270 5.536893 6.791210 0.000000 15 H 6.139749 5.963569 7.532783 2.517137 0.000000 16 H 5.205639 5.012662 6.491392 4.337723 2.502954 17 H 3.541353 3.906205 4.576946 2.518974 4.351579 18 H 4.802654 4.753346 5.537576 6.998286 5.728498 19 H 2.144995 2.631091 1.103011 7.531141 8.280081 20 H 2.117753 3.025996 1.108035 7.275020 7.741326 21 H 2.163872 3.226639 1.105692 6.757589 7.800365 16 17 18 19 20 16 H 0.000000 17 H 4.994244 0.000000 18 H 3.288330 6.544654 0.000000 19 H 7.214260 5.327415 6.116708 0.000000 20 H 6.407920 5.202422 4.976453 1.806271 0.000000 21 H 7.017892 4.364412 6.331632 1.820105 1.788845 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.494229 -1.774899 -0.039342 2 6 0 3.039035 -0.501630 0.199686 3 6 0 2.207007 0.623291 0.174111 4 6 0 0.820848 0.509515 -0.085304 5 6 0 0.286194 -0.787007 -0.313949 6 6 0 1.122928 -1.914127 -0.291369 7 6 0 -0.032041 1.730321 -0.169460 8 8 0 0.674415 2.872615 0.067330 9 8 0 -1.226981 1.765236 -0.426124 10 8 0 -1.040700 -0.994550 -0.632583 11 6 0 -2.015913 -0.740225 0.339199 12 8 0 -1.746246 -0.550451 1.499602 13 6 0 -3.376975 -0.769569 -0.298555 14 1 0 3.138073 -2.666773 -0.024139 15 1 0 4.113269 -0.385818 0.402729 16 1 0 2.622001 1.623728 0.351501 17 1 0 0.670812 -2.898508 -0.475973 18 1 0 0.016723 3.596855 -0.012381 19 1 0 -4.153380 -0.850753 0.480699 20 1 0 -3.504623 0.182050 -0.851611 21 1 0 -3.458647 -1.597609 -1.026727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1469712 0.7419008 0.4982218 Leave Link 202 at Tue Nov 11 01:12:38 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.7751053004 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:12:38 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69627592016 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:13:39 2003, MaxMem= 12582912 cpu: 60.0 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:13:39 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583972307924 Leave Link 401 at Tue Nov 11 01:13:43 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.274816991568 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.274816991568 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=6.23D-03 OVMax= 8.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-04 CP: 9.99D-01 E= -648.276252978360 Delta-E= -0.001435986793 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276252978360 IErMin= 2 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.318D-01 0.968D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.317D-01 0.968D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=5.05D-03 DE=-1.44D-03 OVMax= 6.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.70D-05 CP: 1.00D+00 9.18D-01 E= -648.276052416558 Delta-E= 0.000200561802 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276252978360 IErMin= 2 ErrMin= 4.47D-04 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 3.95D-05 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.226D-02 0.738D+00 0.264D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.491D-03 0.802D+00 0.198D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=3.06D-03 DE= 2.01D-04 OVMax= 4.40D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.42D-05 CP: 9.99D-01 9.51D-01 4.32D-01 E= -648.276274442116 Delta-E= -0.000222025557 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276274442116 IErMin= 4 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 3.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.582D-03 0.309D+00-0.384D-01 0.730D+00 Coeff-En: 0.000D+00 0.295D+00 0.000D+00 0.705D+00 Coeff: -0.581D-03 0.309D+00-0.384D-01 0.730D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=7.40D-04 DE=-2.22D-04 OVMax= 8.17D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 5.75D-06 CP: 9.99D-01 9.67D-01 2.80D-01 7.33D-01 E= -648.276283838662 Delta-E= -0.000009396546 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276283838662 IErMin= 5 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.183D+00-0.410D-01 0.522D+00 0.336D+00 Coeff: -0.141D-03 0.183D+00-0.410D-01 0.522D+00 0.336D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.39D-04 DE=-9.40D-06 OVMax= 2.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276174896613 Delta-E= 0.000108942049 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276174896613 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.39D-04 DE= 1.09D-04 OVMax= 2.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -648.276174818861 Delta-E= 0.000000077752 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276174896613 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D+00 0.357D+00 Coeff: 0.643D+00 0.357D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.04D-04 DE= 7.78D-08 OVMax= 2.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 9.50D-01 E= -648.276175096216 Delta-E= -0.000000277355 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276175096216 IErMin= 3 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-01 0.318D+00 0.631D+00 Coeff: 0.516D-01 0.318D+00 0.631D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=6.68D-05 DE=-2.77D-07 OVMax= 1.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.56D-07 CP: 1.00D+00 9.73D-01 6.63D-01 E= -648.276175174254 Delta-E= -0.000000078037 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276175174254 IErMin= 4 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.183D+00 0.415D+00 0.405D+00 Coeff: -0.318D-02 0.183D+00 0.415D+00 0.405D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=1.64D-05 DE=-7.80D-08 OVMax= 2.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 9.76D-01 6.81D-01 4.60D-01 E= -648.276175182512 Delta-E= -0.000000008259 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276175182512 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 9.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.113D+00 0.264D+00 0.298D+00 0.330D+00 Coeff: -0.498D-02 0.113D+00 0.264D+00 0.298D+00 0.330D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=6.31D-06 DE=-8.26D-09 OVMax= 1.17D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 9.76D-01 6.85D-01 4.99D-01 4.94D-01 E= -648.276175183605 Delta-E= -0.000000001093 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276175183605 IErMin= 6 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.483D-01 0.115D+00 0.141D+00 0.221D+00 0.478D+00 Coeff: -0.245D-02 0.483D-01 0.115D+00 0.141D+00 0.221D+00 0.478D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.66D-06 DE=-1.09D-09 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 9.76D-01 6.87D-01 4.91D-01 4.99D-01 CP: 6.62D-01 E= -648.276175183691 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276175183691 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.204D-01 0.494D-01 0.633D-01 0.116D+00 0.345D+00 Coeff-Com: 0.407D+00 Coeff: -0.122D-02 0.204D-01 0.494D-01 0.633D-01 0.116D+00 0.345D+00 Coeff: 0.407D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=9.40D-07 DE=-8.53D-11 OVMax= 1.44D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.76D-01 6.86D-01 4.90D-01 5.13D-01 CP: 6.90D-01 6.18D-01 E= -648.276175183711 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276175183711 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.697D-02 0.169D-01 0.228D-01 0.470D-01 0.164D+00 Coeff-Com: 0.266D+00 0.477D+00 Coeff: -0.449D-03 0.697D-02 0.169D-01 0.228D-01 0.470D-01 0.164D+00 Coeff: 0.266D+00 0.477D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.98D-07 DE=-2.05D-11 OVMax= 5.10D-07 SCF Done: E(RB-VWN5+P8) = -648.276175184 A.U. after 13 cycles Convg = 0.7274D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417929486509D+02 PE=-3.076968784612D+03 EE= 1.005124555477D+03 Leave Link 502 at Tue Nov 11 01:16:13 2003, MaxMem= 12582912 cpu: 150.0 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:16:15 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:16:15 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 29.7 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.90298032D-01-2.22496729D-02-4.79912835D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110081 0.000272614 -0.000028874 2 6 0.000200887 0.000052980 0.000021036 3 6 0.000090152 -0.000160234 0.000110854 4 6 0.000186570 -0.000282626 0.000112942 5 6 -0.000124495 0.000127116 0.000109236 6 6 0.000104380 -0.000191293 0.000050797 7 6 0.000192135 0.001233987 -0.000486144 8 8 0.000199517 -0.000686455 0.000200573 9 8 -0.000604914 0.000091512 0.000186563 10 8 0.000951046 0.000325577 -0.001020682 11 6 -0.001680601 -0.001035559 0.000750661 12 8 0.000419708 0.000111470 -0.000067123 13 6 -0.000101991 0.000105858 -0.000109625 14 1 -0.000192744 -0.000401136 0.000044679 15 1 -0.000433471 -0.000055357 -0.000137847 16 1 -0.000279800 0.000395995 -0.000067930 17 1 0.000227935 -0.000261520 0.000070328 18 1 0.000219721 0.000174411 0.000066187 19 1 0.000314428 0.000053064 -0.000356585 20 1 0.000049981 0.000380066 0.000180117 21 1 0.000151474 -0.000250468 0.000370836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680601 RMS 0.000425072 Leave Link 716 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001294352 RMS 0.000290312 Search for a local minimum. Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 10 Trust test= 1.32D+00 RLast= 5.00D-02 DXMaxT set to 2.89D-01 Eigenvalues --- 0.00224 0.00787 0.01297 0.01668 0.01868 Eigenvalues --- 0.02062 0.02078 0.02092 0.02129 0.02139 Eigenvalues --- 0.02149 0.02163 0.02207 0.02311 0.04422 Eigenvalues --- 0.06344 0.07304 0.07716 0.14752 0.15967 Eigenvalues --- 0.15994 0.16000 0.16001 0.16001 0.16040 Eigenvalues --- 0.16450 0.20505 0.22004 0.22540 0.24379 Eigenvalues --- 0.24686 0.24989 0.25030 0.25161 0.26144 Eigenvalues --- 0.29876 0.32246 0.33534 0.33968 0.34169 Eigenvalues --- 0.34582 0.34925 0.34944 0.35011 0.36021 Eigenvalues --- 0.37781 0.41465 0.43005 0.45220 0.45658 Eigenvalues --- 0.46325 0.46853 0.49393 0.51466 0.52440 Eigenvalues --- 0.93715 0.956451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.73689732D-05. Quartic linear search produced a step of 0.19165. Iteration 1 RMS(Cart)= 0.02922014 RMS(Int)= 0.00053022 Iteration 2 RMS(Cart)= 0.00069052 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65583 0.00025 0.00035 0.00074 0.00109 2.65692 R2 2.64789 0.00023 0.00028 0.00084 0.00112 2.64901 R3 2.07888 0.00045 0.00052 0.00129 0.00181 2.08069 R4 2.64452 0.00020 0.00028 0.00057 0.00085 2.64537 R5 2.07751 0.00046 0.00053 0.00138 0.00191 2.07942 R6 2.67360 0.00025 0.00029 0.00065 0.00094 2.67454 R7 2.07402 0.00049 0.00054 0.00161 0.00215 2.07618 R8 2.68521 0.00048 -0.00003 -0.00061 -0.00064 2.68457 R9 2.81871 0.00076 0.00058 0.00288 0.00345 2.82217 R10 2.65305 0.00034 0.00041 0.00039 0.00080 2.65385 R11 2.60840 0.00001 0.00004 0.00306 0.00310 2.61150 R12 2.07654 0.00035 0.00039 0.00088 0.00127 2.07782 R13 2.57723 -0.00070 -0.00038 -0.00298 -0.00336 2.57387 R14 2.31055 -0.00050 -0.00011 -0.00066 -0.00078 2.30978 R15 1.85486 0.00026 0.00009 0.00047 0.00056 1.85542 R16 2.64567 -0.00129 -0.00055 -0.00627 -0.00682 2.63885 R17 2.27966 -0.00003 0.00001 0.00108 0.00108 2.28075 R18 2.84093 0.00047 0.00032 0.00167 0.00199 2.84292 R19 2.08439 0.00047 0.00059 0.00152 0.00211 2.08650 R20 2.09388 0.00042 0.00048 0.00130 0.00178 2.09566 R21 2.08946 0.00047 0.00055 0.00157 0.00212 2.09158 A1 2.09438 0.00004 -0.00003 0.00010 0.00007 2.09445 A2 2.10049 -0.00004 0.00001 -0.00015 -0.00014 2.10035 A3 2.08829 0.00000 0.00002 0.00006 0.00008 2.08837 A4 2.08827 0.00004 0.00005 0.00042 0.00047 2.08874 A5 2.10092 0.00000 0.00004 0.00004 0.00008 2.10100 A6 2.09399 -0.00004 -0.00009 -0.00047 -0.00055 2.09344 A7 2.11908 0.00008 0.00006 -0.00001 0.00005 2.11913 A8 2.10015 -0.00002 0.00004 -0.00022 -0.00018 2.09997 A9 2.06394 -0.00006 -0.00010 0.00023 0.00013 2.06408 A10 2.06182 -0.00018 -0.00021 -0.00127 -0.00148 2.06034 A11 2.09988 -0.00056 0.00017 -0.00176 -0.00159 2.09829 A12 2.12065 0.00074 0.00004 0.00298 0.00302 2.12367 A13 2.10098 0.00013 0.00037 0.00248 0.00284 2.10382 A14 2.13654 0.00024 -0.00056 -0.00236 -0.00292 2.13362 A15 2.04421 -0.00036 0.00024 -0.00010 0.00014 2.04436 A16 2.10179 -0.00011 -0.00023 -0.00174 -0.00197 2.09982 A17 2.11986 0.00007 0.00016 0.00022 0.00037 2.12023 A18 2.06153 0.00004 0.00008 0.00152 0.00160 2.06313 A19 1.96009 -0.00015 0.00016 -0.00069 -0.00056 1.95952 A20 2.20686 0.00032 -0.00021 -0.00052 -0.00075 2.20610 A21 2.11621 -0.00017 0.00005 0.00114 0.00116 2.11736 A22 1.83053 -0.00022 -0.00066 -0.00004 -0.00070 1.82982 A23 2.07381 0.00021 0.00032 0.00065 0.00097 2.07478 A24 2.14188 0.00046 0.00064 0.00317 0.00379 2.14568 A25 1.90989 0.00008 -0.00006 0.00151 0.00144 1.91133 A26 2.23130 -0.00054 -0.00058 -0.00455 -0.00514 2.22616 A27 1.91666 -0.00009 -0.00008 -0.00114 -0.00122 1.91543 A28 1.87473 0.00012 0.00000 0.00299 0.00299 1.87772 A29 1.93999 0.00012 0.00031 0.00095 0.00126 1.94126 A30 1.91213 -0.00006 -0.00011 -0.00129 -0.00140 1.91074 A31 1.93708 0.00000 0.00003 -0.00048 -0.00046 1.93662 A32 1.88173 -0.00008 -0.00016 -0.00094 -0.00110 1.88064 D1 -0.00852 -0.00004 -0.00035 -0.00176 -0.00211 -0.01063 D2 3.13659 -0.00002 -0.00069 -0.00064 -0.00133 3.13526 D3 3.13930 -0.00003 -0.00062 -0.00249 -0.00310 3.13620 D4 0.00123 -0.00001 -0.00096 -0.00137 -0.00233 -0.00110 D5 0.00569 0.00000 0.00044 -0.00118 -0.00074 0.00494 D6 -3.13583 0.00004 0.00008 0.00061 0.00069 -3.13514 D7 3.14109 -0.00001 0.00070 -0.00046 0.00025 3.14134 D8 -0.00042 0.00003 0.00034 0.00133 0.00168 0.00125 D9 0.00247 0.00003 0.00037 0.00260 0.00297 0.00544 D10 -3.13327 0.00006 -0.00036 0.00319 0.00283 -3.13044 D11 3.14055 0.00001 0.00071 0.00149 0.00220 -3.14043 D12 0.00482 0.00004 -0.00002 0.00208 0.00206 0.00688 D13 0.00627 0.00001 -0.00045 -0.00051 -0.00096 0.00531 D14 -3.09192 0.00007 -0.00049 0.00059 0.00009 -3.09183 D15 -3.14106 -0.00001 0.00026 -0.00109 -0.00083 3.14130 D16 0.04394 0.00004 0.00022 0.00001 0.00023 0.04416 D17 -0.00910 -0.00006 0.00053 -0.00245 -0.00193 -0.01103 D18 -3.09098 -0.00008 -0.00040 -0.00294 -0.00334 -3.09432 D19 3.08854 -0.00015 0.00057 -0.00369 -0.00312 3.08542 D20 0.00666 -0.00018 -0.00036 -0.00417 -0.00453 0.00213 D21 -0.03207 0.00000 -0.00098 0.01933 0.01835 -0.01372 D22 3.10083 -0.00030 -0.00391 0.00977 0.00586 3.10669 D23 -3.12877 0.00008 -0.00102 0.02058 0.01956 -3.10921 D24 0.00413 -0.00022 -0.00395 0.01102 0.00707 0.01120 D25 0.00326 0.00005 -0.00053 0.00332 0.00279 0.00605 D26 -3.13840 0.00001 -0.00018 0.00159 0.00141 -3.13700 D27 3.08822 0.00009 0.00033 0.00369 0.00402 3.09224 D28 -0.05345 0.00005 0.00067 0.00196 0.00264 -0.05081 D29 -1.19165 -0.00034 0.00433 -0.05181 -0.04748 -1.23914 D30 2.00782 -0.00038 0.00342 -0.05236 -0.04894 1.95888 D31 -3.13950 -0.00015 -0.00225 -0.00275 -0.00501 3.13867 D32 0.01027 0.00013 0.00050 0.00625 0.00676 0.01704 D33 -0.20828 -0.00023 -0.00151 -0.00113 -0.00261 -0.21089 D34 2.94811 -0.00029 -0.00173 -0.01039 -0.01215 2.93595 D35 2.86942 0.00005 -0.00077 0.00922 0.00844 2.87786 D36 -1.33554 -0.00001 -0.00095 0.00879 0.00783 -1.32771 D37 0.71909 0.00003 -0.00097 0.00999 0.00902 0.72811 D38 -0.25641 -0.00003 -0.00103 -0.00074 -0.00176 -0.25817 D39 1.82181 -0.00008 -0.00121 -0.00117 -0.00237 1.81944 D40 -2.40674 -0.00004 -0.00122 0.00003 -0.00118 -2.40792 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.170906 0.001800 NO RMS Displacement 0.029438 0.001200 NO Predicted change in Energy=-3.374131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:16:45 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950819 -2.353368 0.141950 2 6 0 -2.784200 -1.277121 -0.210118 3 6 0 -2.260939 0.020687 -0.249166 4 6 0 -0.902340 0.277764 0.052838 5 6 0 -0.073550 -0.824641 0.393354 6 6 0 -0.599958 -2.125796 0.439303 7 6 0 -0.387146 1.679459 0.064975 8 8 0 -1.351925 2.586825 -0.252872 9 8 0 0.749870 2.031946 0.342324 10 8 0 1.250504 -0.667253 0.756523 11 6 0 2.178719 -0.300876 -0.220295 12 8 0 1.930280 -0.318786 -1.401231 13 6 0 3.473538 0.090014 0.438414 14 1 0 -2.352142 -3.377929 0.181077 15 1 0 -3.844073 -1.449506 -0.450516 16 1 0 -2.905157 0.870742 -0.512706 17 1 0 0.074818 -2.950130 0.711560 18 1 0 -0.901590 3.458241 -0.209836 19 1 0 4.281398 0.117149 -0.313732 20 1 0 3.337155 1.101888 0.871243 21 1 0 3.726271 -0.599869 1.266198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405982 0.000000 3 C 2.425960 1.399869 0.000000 4 C 2.833744 2.455242 1.415305 0.000000 5 C 2.433999 2.813635 2.431477 1.420613 0.000000 6 C 1.401797 2.431648 2.800042 2.453139 1.404358 7 C 4.326049 3.816139 2.522164 1.493426 2.544935 8 O 4.992000 4.121082 2.722386 2.372204 3.699993 9 O 5.154110 4.872860 3.668786 2.427087 2.973333 10 O 3.670035 4.193468 3.716840 2.454173 1.381948 11 C 4.625692 5.058036 4.451382 3.146799 2.392407 12 O 4.645844 4.956156 4.359910 3.239432 2.737108 13 C 5.956648 6.438085 5.775967 4.396842 3.663394 14 H 1.101052 2.180160 3.426954 3.934775 3.428749 15 H 2.179998 1.100381 2.169867 3.448278 3.914003 16 H 3.425525 2.172442 1.098665 2.163964 3.422465 17 H 2.187187 3.438377 3.899296 3.436284 2.154291 18 H 5.916033 5.095869 3.696777 3.191306 4.403699 19 H 6.719497 7.202598 6.543367 5.199164 4.511376 20 H 6.358721 6.655826 5.810591 4.395712 3.946238 21 H 6.047151 6.710023 6.207101 4.864824 3.905255 6 7 8 9 10 6 C 0.000000 7 C 3.829540 0.000000 8 O 4.822174 1.362035 0.000000 9 O 4.372443 1.222282 2.253817 0.000000 10 O 2.377433 2.944009 4.287253 2.776304 0.000000 11 C 3.389166 3.253731 4.561285 2.792885 1.396419 12 O 3.613164 3.393112 4.531465 3.155834 2.288979 13 C 4.637153 4.191738 5.476954 3.346445 2.369921 14 H 2.169024 5.426957 6.063582 6.238206 4.545103 15 H 3.431243 4.691109 4.747824 5.818369 5.293730 16 H 3.898654 2.707050 2.329159 3.929210 4.609326 17 H 1.099533 4.697295 5.798586 5.041141 2.568227 18 H 5.629728 1.871961 0.981846 2.250893 4.752374 19 H 5.424528 4.937564 6.151206 4.070448 3.308633 20 H 5.109342 3.854098 5.045408 2.799787 2.738089 21 H 4.661380 4.853707 6.184712 4.079088 2.528583 11 12 13 14 15 11 C 0.000000 12 O 1.206919 0.000000 13 C 1.504410 2.435786 0.000000 14 H 5.491635 5.495561 6.784644 0.000000 15 H 6.135664 5.960331 7.530455 2.518646 0.000000 16 H 5.225321 5.058251 6.496300 4.340318 2.503794 17 H 3.509031 3.851051 4.568192 2.520825 4.354308 18 H 4.859976 4.868762 5.559399 6.999295 5.727314 19 H 2.145865 2.626871 1.104128 7.514270 8.276256 20 H 2.121598 3.026838 1.108977 7.274145 7.734772 21 H 2.166558 3.227966 1.106815 6.770687 7.808911 16 17 18 19 20 16 H 0.000000 17 H 4.997813 0.000000 18 H 3.286513 6.547485 0.000000 19 H 7.228698 5.306104 6.167419 0.000000 20 H 6.398062 5.204535 4.968711 1.807062 0.000000 21 H 7.021611 4.377723 6.329615 1.821664 1.789798 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455556 -1.812567 -0.055773 2 6 0 3.024676 -0.553706 0.205291 3 6 0 2.216402 0.589126 0.189101 4 6 0 0.829123 0.507838 -0.079105 5 6 0 0.270761 -0.774644 -0.327323 6 6 0 1.082724 -1.920440 -0.317939 7 6 0 0.003590 1.750185 -0.152536 8 8 0 0.738852 2.873022 0.079339 9 8 0 -1.189708 1.813988 -0.409324 10 8 0 -1.061153 -0.948689 -0.652123 11 6 0 -2.028124 -0.744178 0.334350 12 8 0 -1.757431 -0.629885 1.504955 13 6 0 -3.391836 -0.703409 -0.299587 14 1 0 3.082029 -2.718006 -0.050860 15 1 0 4.100510 -0.462632 0.417717 16 1 0 2.651975 1.579279 0.381287 17 1 0 0.611296 -2.893178 -0.519207 18 1 0 0.098390 3.613277 0.002842 19 1 0 -4.168025 -0.814958 0.477707 20 1 0 -3.502322 0.283307 -0.793563 21 1 0 -3.495568 -1.483800 -1.077579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1335125 0.7417747 0.4964322 Leave Link 202 at Tue Nov 11 01:16:46 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.4907925768 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:16:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69796963816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:17:46 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:17:47 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587873481822 Leave Link 401 at Tue Nov 11 01:17:51 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.269347151570 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.269347151570 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 4.88D-03 BMatP= 4.88D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.37D-04 MaxDP=2.30D-02 OVMax= 2.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.37D-04 CP: 9.99D-01 E= -648.276171649976 Delta-E= -0.006824498406 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276171649976 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 4.88D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.235D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.233D-01 0.977D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=7.30D-03 DE=-6.82D-03 OVMax= 1.08D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.57D-04 CP: 9.99D-01 9.39D-01 E= -648.275681076734 Delta-E= 0.000490573241 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276171649976 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 7.46D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.374D-02 0.713D+00 0.291D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.699D-03 0.782D+00 0.219D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=4.84D-03 DE= 4.91D-04 OVMax= 7.47D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.53D-05 CP: 9.99D-01 9.58D-01 4.25D-01 E= -648.276264059951 Delta-E= -0.000582983217 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276264059951 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.650D-03 0.291D+00 0.152D-01 0.694D+00 Coeff-En: 0.000D+00 0.123D+00 0.000D+00 0.877D+00 Coeff: -0.648D-03 0.291D+00 0.152D-01 0.694D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=7.36D-04 DE=-5.83D-04 OVMax= 9.13D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 9.69D-01 3.13D-01 6.42D-01 E= -648.276278897763 Delta-E= -0.000014837811 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276278897763 IErMin= 5 ErrMin= 6.87D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.170D+00 0.174D-02 0.452D+00 0.377D+00 Coeff: -0.122D-03 0.170D+00 0.174D-02 0.452D+00 0.377D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=2.09D-04 DE=-1.48D-05 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276131538091 Delta-E= 0.000147359672 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276131538091 IErMin= 1 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=2.09D-04 DE= 1.47D-04 OVMax= 4.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -648.276130534048 Delta-E= 0.000001004043 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276131538091 IErMin= 1 ErrMin= 2.39D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D+00 0.282D+00 Coeff: 0.718D+00 0.282D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=2.62D-04 DE= 1.00D-06 OVMax= 4.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 8.54D-01 E= -648.276131905220 Delta-E= -0.000001371171 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276131905220 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-01 0.177D+00 0.742D+00 Coeff: 0.804D-01 0.177D+00 0.742D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.08D-05 DE=-1.37D-06 OVMax= 7.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 8.84D-01 8.43D-01 E= -648.276131951752 Delta-E= -0.000000046532 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276131951752 IErMin= 4 ErrMin= 5.63D-06 ErrMax= 5.63D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03 0.102D+00 0.519D+00 0.378D+00 Coeff: 0.812D-03 0.102D+00 0.519D+00 0.378D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=2.88D-05 DE=-4.65D-08 OVMax= 4.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 8.87D-01 8.51D-01 4.28D-01 E= -648.276131970807 Delta-E= -0.000000019055 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276131970807 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.601D-01 0.313D+00 0.262D+00 0.370D+00 Coeff: -0.411D-02 0.601D-01 0.313D+00 0.262D+00 0.370D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=6.75D-06 DE=-1.91D-08 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 8.88D-01 8.51D-01 4.52D-01 5.28D-01 E= -648.276131972210 Delta-E= -0.000000001403 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276131972210 IErMin= 6 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.272D-01 0.143D+00 0.128D+00 0.253D+00 0.452D+00 Coeff: -0.262D-02 0.272D-01 0.143D+00 0.128D+00 0.253D+00 0.452D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=2.22D-06 DE=-1.40D-09 OVMax= 4.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 8.88D-01 8.50D-01 4.39D-01 5.31D-01 CP: 6.53D-01 E= -648.276131972268 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276131972268 IErMin= 7 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.109D-01 0.580D-01 0.541D-01 0.128D+00 0.331D+00 Coeff-Com: 0.419D+00 Coeff: -0.112D-02 0.109D-01 0.580D-01 0.541D-01 0.128D+00 0.331D+00 Coeff: 0.419D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=8.40D-07 DE=-5.73D-11 OVMax= 1.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 8.88D-01 8.50D-01 4.44D-01 5.35D-01 CP: 6.27D-01 6.00D-01 E= -648.276131972324 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276131972324 IErMin= 8 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03 0.445D-02 0.242D-01 0.233D-01 0.593D-01 0.175D+00 Coeff-Com: 0.273D+00 0.441D+00 Coeff: -0.540D-03 0.445D-02 0.242D-01 0.233D-01 0.593D-01 0.175D+00 Coeff: 0.273D+00 0.441D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.44D-07 DE=-5.64D-11 OVMax= 8.33D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 1.00D+00 8.88D-01 8.50D-01 4.45D-01 5.32D-01 CP: 6.43D-01 6.28D-01 6.77D-01 E= -648.276131972381 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.276131972381 IErMin= 9 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.114D-02 0.654D-02 0.651D-02 0.186D-01 0.640D-01 Coeff-Com: 0.115D+00 0.317D+00 0.471D+00 Coeff: -0.176D-03 0.114D-02 0.654D-02 0.651D-02 0.186D-01 0.640D-01 Coeff: 0.115D+00 0.317D+00 0.471D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.07D-07 DE=-5.73D-11 OVMax= 2.65D-07 SCF Done: E(RB-VWN5+P8) = -648.276131972 A.U. after 14 cycles Convg = 0.3565D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417788628030D+02 PE=-3.074369959473D+03 EE= 1.003824172121D+03 Leave Link 502 at Tue Nov 11 01:20:35 2003, MaxMem= 12582912 cpu: 163.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:20:36 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:20:36 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.14537381D-01 5.10547950D-03-4.85811713D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019109 0.000067346 0.000024468 2 6 0.000008209 -0.000030420 0.000067325 3 6 -0.000160971 0.000028567 -0.000003254 4 6 -0.000336712 -0.000097454 -0.000292310 5 6 0.000807984 -0.000529508 -0.000034523 6 6 -0.000373536 0.000170514 -0.000205711 7 6 0.000372182 -0.000600663 0.001219683 8 8 -0.000300782 0.000315433 -0.000518970 9 8 0.000311347 -0.000162708 -0.000695581 10 8 -0.000233564 0.000232533 -0.000295433 11 6 -0.000265178 0.000607782 0.000357243 12 8 -0.000440688 0.000156476 0.000298597 13 6 0.000614895 -0.000180494 0.000023577 14 1 0.000041310 0.000169746 -0.000052276 15 1 0.000196198 0.000007823 0.000063881 16 1 0.000173194 -0.000205777 0.000090884 17 1 -0.000040740 0.000160116 -0.000037843 18 1 0.000028541 0.000047935 0.000023379 19 1 -0.000132640 -0.000110524 0.000151185 20 1 -0.000232626 -0.000198312 -0.000092041 21 1 -0.000017315 0.000151592 -0.000092279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219683 RMS 0.000316290 Leave Link 716 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001015111 RMS 0.000336023 Search for a local minimum. Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 Trust test=-1.28D+00 RLast= 7.91D-02 DXMaxT set to 1.44D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.73331. Iteration 1 RMS(Cart)= 0.02159490 RMS(Int)= 0.00028900 Iteration 2 RMS(Cart)= 0.00035354 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65692 -0.00020 -0.00080 0.00000 -0.00080 2.65612 R2 2.64901 -0.00013 -0.00082 0.00000 -0.00082 2.64819 R3 2.08069 -0.00017 -0.00133 0.00000 -0.00133 2.07936 R4 2.64537 -0.00018 -0.00062 0.00000 -0.00062 2.64474 R5 2.07942 -0.00020 -0.00140 0.00000 -0.00140 2.07802 R6 2.67454 -0.00015 -0.00069 0.00000 -0.00069 2.67385 R7 2.07618 -0.00028 -0.00158 0.00000 -0.00158 2.07460 R8 2.68457 -0.00050 0.00047 0.00000 0.00047 2.68504 R9 2.82217 -0.00024 -0.00253 0.00000 -0.00253 2.81963 R10 2.65385 -0.00026 -0.00059 0.00000 -0.00059 2.65327 R11 2.61150 -0.00050 -0.00227 0.00000 -0.00227 2.60923 R12 2.07782 -0.00015 -0.00093 0.00000 -0.00093 2.07688 R13 2.57387 0.00056 0.00246 0.00000 0.00246 2.57634 R14 2.30978 0.00008 0.00057 0.00000 0.00057 2.31035 R15 1.85542 0.00005 -0.00041 0.00000 -0.00041 1.85501 R16 2.63885 -0.00068 0.00500 0.00000 0.00500 2.64385 R17 2.28075 -0.00021 -0.00079 0.00000 -0.00079 2.27995 R18 2.84292 0.00012 -0.00146 0.00000 -0.00146 2.84146 R19 2.08650 -0.00021 -0.00155 0.00000 -0.00155 2.08495 R20 2.09566 -0.00018 -0.00131 0.00000 -0.00131 2.09436 R21 2.09158 -0.00017 -0.00156 0.00000 -0.00156 2.09002 A1 2.09445 0.00004 -0.00005 0.00000 -0.00005 2.09440 A2 2.10035 -0.00005 0.00011 0.00000 0.00011 2.10046 A3 2.08837 0.00001 -0.00006 0.00000 -0.00006 2.08831 A4 2.08874 -0.00003 -0.00034 0.00000 -0.00034 2.08839 A5 2.10100 -0.00002 -0.00006 0.00000 -0.00006 2.10094 A6 2.09344 0.00005 0.00040 0.00000 0.00040 2.09385 A7 2.11913 -0.00017 -0.00004 0.00000 -0.00004 2.11909 A8 2.09997 0.00010 0.00013 0.00000 0.00013 2.10010 A9 2.06408 0.00007 -0.00010 0.00000 -0.00010 2.06398 A10 2.06034 0.00026 0.00108 0.00000 0.00108 2.06142 A11 2.09829 0.00076 0.00117 0.00000 0.00117 2.09946 A12 2.12367 -0.00102 -0.00222 0.00000 -0.00222 2.12145 A13 2.10382 -0.00011 -0.00209 0.00000 -0.00209 2.10174 A14 2.13362 -0.00084 0.00214 0.00000 0.00214 2.13576 A15 2.04436 0.00095 -0.00011 0.00000 -0.00011 2.04425 A16 2.09982 0.00001 0.00145 0.00000 0.00145 2.10127 A17 2.12023 0.00007 -0.00027 0.00000 -0.00027 2.11996 A18 2.06313 -0.00008 -0.00117 0.00000 -0.00117 2.06196 A19 1.95952 0.00015 0.00041 0.00000 0.00042 1.95994 A20 2.20610 -0.00022 0.00055 0.00000 0.00056 2.20666 A21 2.11736 0.00008 -0.00085 0.00000 -0.00084 2.11652 A22 1.82982 -0.00001 0.00051 0.00000 0.00051 1.83034 A23 2.07478 -0.00053 -0.00071 0.00000 -0.00071 2.07407 A24 2.14568 -0.00060 -0.00278 0.00000 -0.00278 2.14290 A25 1.91133 0.00025 -0.00106 0.00000 -0.00105 1.91028 A26 2.22616 0.00035 0.00377 0.00000 0.00377 2.22993 A27 1.91543 0.00007 0.00090 0.00000 0.00090 1.91633 A28 1.87772 -0.00040 -0.00219 0.00000 -0.00219 1.87553 A29 1.94126 0.00011 -0.00093 0.00000 -0.00093 1.94033 A30 1.91074 0.00019 0.00102 0.00000 0.00102 1.91176 A31 1.93662 -0.00004 0.00034 0.00000 0.00034 1.93696 A32 1.88064 0.00006 0.00080 0.00000 0.00080 1.88144 D1 -0.01063 0.00009 0.00155 0.00000 0.00155 -0.00909 D2 3.13526 0.00002 0.00098 0.00000 0.00098 3.13624 D3 3.13620 0.00006 0.00228 0.00000 0.00228 3.13847 D4 -0.00110 -0.00002 0.00171 0.00000 0.00171 0.00061 D5 0.00494 0.00001 0.00054 0.00000 0.00054 0.00549 D6 -3.13514 -0.00011 -0.00050 0.00000 -0.00050 -3.13565 D7 3.14134 0.00004 -0.00018 0.00000 -0.00018 3.14116 D8 0.00125 -0.00007 -0.00123 0.00000 -0.00123 0.00002 D9 0.00544 -0.00004 -0.00218 0.00000 -0.00218 0.00326 D10 -3.13044 -0.00013 -0.00207 0.00000 -0.00207 -3.13251 D11 -3.14043 0.00003 -0.00161 0.00000 -0.00161 3.14114 D12 0.00688 -0.00005 -0.00151 0.00000 -0.00151 0.00537 D13 0.00531 -0.00010 0.00071 0.00000 0.00071 0.00602 D14 -3.09183 -0.00027 -0.00007 0.00000 -0.00006 -3.09189 D15 3.14130 -0.00002 0.00061 0.00000 0.00061 -3.14128 D16 0.04416 -0.00019 -0.00017 0.00000 -0.00017 0.04400 D17 -0.01103 0.00020 0.00141 0.00000 0.00141 -0.00962 D18 -3.09432 0.00023 0.00245 0.00000 0.00245 -3.09187 D19 3.08542 0.00042 0.00229 0.00000 0.00229 3.08771 D20 0.00213 0.00045 0.00332 0.00000 0.00332 0.00545 D21 -0.01372 -0.00019 -0.01346 0.00000 -0.01346 -0.02718 D22 3.10669 0.00063 -0.00430 0.00000 -0.00430 3.10239 D23 -3.10921 -0.00040 -0.01434 0.00000 -0.01434 -3.12355 D24 0.01120 0.00042 -0.00519 0.00000 -0.00519 0.00602 D25 0.00605 -0.00016 -0.00204 0.00000 -0.00204 0.00401 D26 -3.13700 -0.00005 -0.00103 0.00000 -0.00103 -3.13803 D27 3.09224 -0.00024 -0.00295 0.00000 -0.00295 3.08929 D28 -0.05081 -0.00013 -0.00194 0.00000 -0.00194 -0.05274 D29 -1.23914 0.00092 0.03482 0.00000 0.03482 -1.20432 D30 1.95888 0.00098 0.03589 0.00000 0.03589 1.99477 D31 3.13867 0.00037 0.00367 0.00000 0.00368 -3.14084 D32 0.01704 -0.00039 -0.00496 0.00000 -0.00496 0.01207 D33 -0.21089 0.00051 0.00191 0.00000 0.00191 -0.20898 D34 2.93595 0.00052 0.00891 0.00000 0.00891 2.94487 D35 2.87786 -0.00001 -0.00619 0.00000 -0.00619 2.87167 D36 -1.32771 0.00002 -0.00574 0.00000 -0.00574 -1.33345 D37 0.72811 -0.00009 -0.00661 0.00000 -0.00661 0.72150 D38 -0.25817 0.00000 0.00129 0.00000 0.00129 -0.25688 D39 1.81944 0.00003 0.00174 0.00000 0.00174 1.82118 D40 -2.40792 -0.00008 0.00087 0.00000 0.00087 -2.40706 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.125374 0.001800 NO RMS Displacement 0.021589 0.001200 NO Predicted change in Energy=-4.068825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:21:06 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954888 -2.355688 0.147404 2 6 0 -2.787269 -1.278302 -0.201846 3 6 0 -2.260750 0.017677 -0.245712 4 6 0 -0.900805 0.271662 0.051100 5 6 0 -0.072367 -0.831561 0.390861 6 6 0 -0.602752 -2.130692 0.438813 7 6 0 -0.380594 1.670106 0.058532 8 8 0 -1.339236 2.580366 -0.274823 9 8 0 0.757678 2.019883 0.335486 10 8 0 1.251538 -0.678327 0.751764 11 6 0 2.173166 -0.272970 -0.219665 12 8 0 1.913919 -0.252441 -1.397802 13 6 0 3.472318 0.091536 0.443860 14 1 0 -2.357629 -3.378866 0.188302 15 1 0 -3.847991 -1.448499 -0.436605 16 1 0 -2.902954 0.868307 -0.508828 17 1 0 0.070863 -2.955948 0.709151 18 1 0 -0.885134 3.449816 -0.236881 19 1 0 4.275826 0.142445 -0.310510 20 1 0 3.339044 1.087611 0.911162 21 1 0 3.726729 -0.626676 1.245524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405559 0.000000 3 C 2.425067 1.399539 0.000000 4 C 2.832548 2.454611 1.414940 0.000000 5 C 2.434362 2.814529 2.432169 1.420861 0.000000 6 C 1.401361 2.430870 2.798753 2.451624 1.404048 7 C 4.323577 3.814838 2.521522 1.492086 2.542397 8 O 4.992187 4.122068 2.723492 2.372459 3.699910 9 O 5.151602 4.871693 3.668450 2.426462 2.970315 10 O 3.668781 4.193007 3.716927 2.454789 1.380745 11 C 4.638241 5.061317 4.443508 3.133566 2.393154 12 O 4.666795 4.958212 4.339139 3.208842 2.734964 13 C 5.960818 6.440173 5.774862 4.394418 3.663292 14 H 1.100349 2.179261 3.425531 3.932877 3.428151 15 H 2.178967 1.099641 2.169205 3.447132 3.914160 16 H 3.423976 2.171532 1.097829 2.162893 3.422165 17 H 2.186215 3.437053 3.897516 3.434332 2.152869 18 H 5.915735 5.096513 3.697563 3.191214 4.402822 19 H 6.728458 7.205390 6.538087 5.190854 4.510808 20 H 6.361238 6.660935 5.817285 4.402477 3.948628 21 H 6.039546 6.704601 6.203940 4.862893 3.899431 6 7 8 9 10 6 C 0.000000 7 C 3.826230 0.000000 8 O 4.821385 1.363339 0.000000 9 O 4.369064 1.222583 2.254698 0.000000 10 O 2.376067 2.942714 4.287781 2.774441 0.000000 11 C 3.404475 3.220967 4.525653 2.751177 1.399067 12 O 3.637942 3.328946 4.457453 3.082959 2.289272 13 C 4.641608 4.181542 5.464598 3.331597 2.370519 14 H 2.168015 5.423802 6.063338 6.234845 4.542740 15 H 3.429769 4.689744 4.748872 5.817042 5.292502 16 H 3.896530 2.706858 2.330477 3.929277 4.608793 17 H 1.099039 4.693346 5.797185 5.036887 2.565807 18 H 5.628355 1.873285 0.981627 2.251921 4.752300 19 H 5.434074 4.914487 6.121572 4.039734 3.308838 20 H 5.110612 3.860309 5.051849 2.804280 2.738910 21 H 4.653736 4.853273 6.185513 4.080160 2.524487 11 12 13 14 15 11 C 0.000000 12 O 1.206499 0.000000 13 C 1.503637 2.436935 0.000000 14 H 5.508279 5.525974 6.789498 0.000000 15 H 6.138670 5.962723 7.532188 2.517539 0.000000 16 H 5.210866 5.024800 6.492695 4.338416 2.503178 17 H 3.532810 3.891665 4.574651 2.519468 4.352307 18 H 4.817949 4.784260 5.543361 6.998566 5.728168 19 H 2.145227 2.629971 1.103309 7.526697 8.279094 20 H 2.118778 3.026225 1.108286 7.274891 7.739626 21 H 2.164588 3.226997 1.105992 6.761042 7.802649 16 17 18 19 20 16 H 0.000000 17 H 4.995197 0.000000 18 H 3.287817 6.545436 0.000000 19 H 7.218109 5.321791 6.130223 0.000000 20 H 6.405234 5.203094 4.974103 1.806483 0.000000 21 H 7.018934 4.367901 6.331240 1.820521 1.789100 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484145 -1.784834 -0.043709 2 6 0 3.035346 -0.515282 0.201263 3 6 0 2.209511 0.614395 0.178162 4 6 0 0.823000 0.509143 -0.083690 5 6 0 0.282120 -0.783749 -0.317622 6 6 0 1.112389 -1.915844 -0.298530 7 6 0 -0.022754 1.735685 -0.165022 8 8 0 0.691323 2.872920 0.070530 9 8 0 -1.217311 1.778208 -0.421799 10 8 0 -1.046156 -0.982495 -0.637998 11 6 0 -2.019063 -0.741462 0.338087 12 8 0 -1.748969 -0.571750 1.501654 13 6 0 -3.380990 -0.752201 -0.299067 14 1 0 3.123465 -2.680313 -0.031232 15 1 0 4.110045 -0.405951 0.406879 16 1 0 2.629916 1.612186 0.359547 17 1 0 0.655192 -2.897220 -0.487632 18 1 0 0.038129 3.601415 -0.008354 19 1 0 -4.157260 -0.841559 0.479850 20 1 0 -3.504238 0.209157 -0.836562 21 1 0 -3.468569 -1.567887 -1.040824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1433272 0.7418428 0.4977622 Leave Link 202 at Tue Nov 11 01:21:07 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.4250204871 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:21:07 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69673587032 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:22:08 2003, MaxMem= 12582912 cpu: 60.4 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:22:08 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585262433453 Leave Link 401 at Tue Nov 11 01:22:12 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.272574236141 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.272574236141 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.93D-04 MaxDP=1.68D-02 OVMax= 1.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.93D-04 CP: 1.00D+00 E= -648.276251431260 Delta-E= -0.003677195119 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276251431260 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.198D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.197D-01 0.980D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=5.23D-03 DE=-3.68D-03 OVMax= 7.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 9.41D-01 E= -648.276023888970 Delta-E= 0.000227542290 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276251431260 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 6.84D-05 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.365D-02 0.710D+00 0.294D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.768D-03 0.777D+00 0.224D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=3.66D-03 DE= 2.28D-04 OVMax= 5.46D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 9.58D-01 4.16D-01 E= -648.276297878729 Delta-E= -0.000273989758 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276297878729 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.733D-03 0.301D+00 0.430D-01 0.657D+00 Coeff-En: 0.000D+00 0.672D-01 0.000D+00 0.933D+00 Coeff: -0.732D-03 0.301D+00 0.429D-01 0.657D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=5.26D-04 DE=-2.74D-04 OVMax= 8.92D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 9.65D-06 CP: 1.00D+00 9.69D-01 3.18D-01 5.88D-01 E= -648.276303044081 Delta-E= -0.000005165353 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276303044081 IErMin= 5 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.181D+00 0.173D-01 0.461D+00 0.341D+00 Coeff: -0.125D-03 0.181D+00 0.173D-01 0.461D+00 0.341D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=2.46D-04 DE=-5.17D-06 OVMax= 3.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276183633592 Delta-E= 0.000119410489 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276183633592 IErMin= 1 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=2.46D-04 DE= 1.19D-04 OVMax= 3.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -648.276183288550 Delta-E= 0.000000345042 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276183633592 IErMin= 1 ErrMin= 2.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D+00 0.316D+00 Coeff: 0.684D+00 0.316D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.99D-04 DE= 3.45D-07 OVMax= 3.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 1.00D+00 9.13D-01 E= -648.276183898333 Delta-E= -0.000000609783 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276183898333 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-01 0.244D+00 0.679D+00 Coeff: 0.773D-01 0.244D+00 0.679D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.97D-05 DE=-6.10D-07 OVMax= 8.99D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 9.36D-01 7.80D-01 E= -648.276183957516 Delta-E= -0.000000059183 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276183957516 IErMin= 4 ErrMin= 5.76D-06 ErrMax= 5.76D-06 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02 0.141D+00 0.470D+00 0.387D+00 Coeff: 0.142D-02 0.141D+00 0.470D+00 0.387D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=2.59D-05 DE=-5.92D-08 OVMax= 3.47D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 9.42D-01 7.70D-01 4.70D-01 E= -648.276183972133 Delta-E= -0.000000014617 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276183972133 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.840D-01 0.294D+00 0.282D+00 0.345D+00 Coeff: -0.456D-02 0.840D-01 0.294D+00 0.282D+00 0.345D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=8.45D-06 DE=-1.46D-08 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.42D-01 7.80D-01 4.84D-01 4.29D-01 E= -648.276183974008 Delta-E= -0.000000001875 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276183974008 IErMin= 6 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.363D-01 0.130D+00 0.130D+00 0.218D+00 0.488D+00 Coeff: -0.259D-02 0.363D-01 0.130D+00 0.130D+00 0.218D+00 0.488D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=2.54D-06 DE=-1.87D-09 OVMax= 3.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 9.42D-01 7.82D-01 4.74D-01 4.60D-01 CP: 7.41D-01 E= -648.276183974095 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276183974095 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.163D-01 0.587D-01 0.601D-01 0.119D+00 0.369D+00 Coeff-Com: 0.378D+00 Coeff: -0.133D-02 0.163D-01 0.587D-01 0.601D-01 0.119D+00 0.369D+00 Coeff: 0.378D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=8.75D-07 DE=-8.69D-11 OVMax= 1.56D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.42D-01 7.81D-01 4.77D-01 4.68D-01 CP: 7.10D-01 5.29D-01 E= -648.276183974158 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276183974158 IErMin= 8 ErrMin= 7.69D-08 ErrMax= 7.69D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-03 0.525D-02 0.189D-01 0.196D-01 0.441D-01 0.164D+00 Coeff-Com: 0.249D+00 0.499D+00 Coeff: -0.463D-03 0.525D-02 0.189D-01 0.196D-01 0.441D-01 0.164D+00 Coeff: 0.249D+00 0.499D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=1.81D-07 DE=-6.23D-11 OVMax= 6.68D-07 SCF Done: E(RB-VWN5+P8) = -648.276183974 A.U. after 13 cycles Convg = 0.8730D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417890712181D+02 PE=-3.076260340700D+03 EE= 1.004770065020D+03 Leave Link 502 at Tue Nov 11 01:24:43 2003, MaxMem= 12582912 cpu: 150.1 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:24:44 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:24:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:25:14 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 4.96809728D-01-1.49200448D-02-4.81698135D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071068 0.000219146 -0.000015415 2 6 0.000150759 0.000029590 0.000035227 3 6 0.000023896 -0.000107194 0.000081665 4 6 0.000048472 -0.000235816 0.000006120 5 6 0.000122388 -0.000047130 0.000062894 6 6 -0.000021313 -0.000093616 -0.000016963 7 6 0.000233794 0.000747869 -0.000031939 8 8 0.000070579 -0.000421152 0.000007811 9 8 -0.000343394 0.000001387 -0.000063879 10 8 0.000642845 0.000293136 -0.000834348 11 6 -0.001314335 -0.000585980 0.000672719 12 8 0.000178218 0.000140084 0.000038933 13 6 0.000090471 0.000027474 -0.000078008 14 1 -0.000130254 -0.000248745 0.000018521 15 1 -0.000264781 -0.000038796 -0.000084820 16 1 -0.000159670 0.000234298 -0.000025717 17 1 0.000156681 -0.000148502 0.000041590 18 1 0.000168386 0.000140786 0.000054907 19 1 0.000195734 0.000004894 -0.000221777 20 1 -0.000025071 0.000227735 0.000101928 21 1 0.000105528 -0.000139471 0.000250551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314335 RMS 0.000294767 Leave Link 716 at Tue Nov 11 01:25:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001150023 RMS 0.000179972 Search for a local minimum. Step number 12 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 12 Eigenvalues --- 0.00235 0.00789 0.01323 0.01736 0.01960 Eigenvalues --- 0.02066 0.02088 0.02120 0.02134 0.02144 Eigenvalues --- 0.02161 0.02167 0.02238 0.03964 0.04735 Eigenvalues --- 0.07291 0.07387 0.07710 0.14781 0.15912 Eigenvalues --- 0.15991 0.16000 0.16001 0.16001 0.16043 Eigenvalues --- 0.16565 0.20243 0.21998 0.22555 0.24248 Eigenvalues --- 0.24690 0.24929 0.25049 0.25406 0.26135 Eigenvalues --- 0.31598 0.32749 0.33456 0.34004 0.34191 Eigenvalues --- 0.34602 0.34928 0.34945 0.35017 0.35875 Eigenvalues --- 0.38060 0.41498 0.43199 0.45198 0.45717 Eigenvalues --- 0.46274 0.46541 0.49292 0.51384 0.52868 Eigenvalues --- 0.93586 0.956581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52410615D-05. Quartic linear search produced a step of 1.09543. Iteration 1 RMS(Cart)= 0.03278396 RMS(Int)= 0.00069624 Iteration 2 RMS(Cart)= 0.00094451 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65612 0.00013 0.00032 -0.00010 0.00022 2.65634 R2 2.64819 0.00014 0.00033 0.00033 0.00066 2.64885 R3 2.07936 0.00028 0.00053 0.00019 0.00072 2.08008 R4 2.64474 0.00010 0.00025 0.00015 0.00040 2.64514 R5 2.07802 0.00028 0.00056 0.00018 0.00074 2.07876 R6 2.67385 0.00014 0.00027 -0.00029 -0.00001 2.67384 R7 2.07460 0.00028 0.00063 0.00014 0.00077 2.07536 R8 2.68504 0.00019 -0.00019 -0.00105 -0.00123 2.68381 R9 2.81963 0.00048 0.00101 0.00104 0.00205 2.82168 R10 2.65327 0.00018 0.00023 -0.00056 -0.00033 2.65294 R11 2.60923 -0.00013 0.00091 0.00080 0.00170 2.61093 R12 2.07688 0.00022 0.00037 0.00009 0.00046 2.07734 R13 2.57634 -0.00036 -0.00098 0.00003 -0.00095 2.57539 R14 2.31035 -0.00034 -0.00023 -0.00055 -0.00078 2.30957 R15 1.85501 0.00020 0.00016 0.00031 0.00047 1.85548 R16 2.64385 -0.00115 -0.00199 -0.00384 -0.00583 2.63802 R17 2.27995 -0.00008 0.00032 0.00026 0.00058 2.28053 R18 2.84146 0.00038 0.00058 0.00125 0.00184 2.84330 R19 2.08495 0.00029 0.00062 0.00008 0.00070 2.08565 R20 2.09436 0.00026 0.00052 0.00011 0.00063 2.09499 R21 2.09002 0.00030 0.00062 0.00042 0.00104 2.09107 A1 2.09440 0.00004 0.00002 0.00051 0.00052 2.09493 A2 2.10046 -0.00004 -0.00004 -0.00048 -0.00052 2.09993 A3 2.08831 0.00000 0.00002 -0.00002 0.00001 2.08832 A4 2.08839 0.00002 0.00014 0.00031 0.00044 2.08883 A5 2.10094 -0.00001 0.00002 -0.00033 -0.00031 2.10063 A6 2.09385 -0.00001 -0.00016 0.00003 -0.00013 2.09372 A7 2.11909 0.00001 0.00001 -0.00114 -0.00113 2.11796 A8 2.10010 0.00001 -0.00005 0.00055 0.00049 2.10059 A9 2.06398 -0.00002 0.00004 0.00061 0.00064 2.06462 A10 2.06142 -0.00005 -0.00043 0.00083 0.00039 2.06181 A11 2.09946 -0.00017 -0.00046 0.00166 0.00117 2.10063 A12 2.12145 0.00022 0.00088 -0.00205 -0.00119 2.12027 A13 2.10174 0.00007 0.00083 0.00068 0.00151 2.10324 A14 2.13576 -0.00009 -0.00085 -0.00639 -0.00724 2.12852 A15 2.04425 0.00002 0.00004 0.00563 0.00567 2.04992 A16 2.10127 -0.00009 -0.00058 -0.00113 -0.00170 2.09956 A17 2.11996 0.00008 0.00011 0.00001 0.00012 2.12008 A18 2.06196 0.00002 0.00047 0.00111 0.00158 2.06354 A19 1.95994 -0.00005 -0.00016 -0.00056 -0.00072 1.95922 A20 2.20666 0.00014 -0.00022 -0.00028 -0.00050 2.20616 A21 2.11652 -0.00009 0.00034 0.00092 0.00126 2.11778 A22 1.83034 -0.00017 -0.00021 -0.00002 -0.00023 1.83011 A23 2.07407 -0.00001 0.00028 -0.00317 -0.00288 2.07118 A24 2.14290 0.00017 0.00111 -0.00022 0.00088 2.14378 A25 1.91028 0.00013 0.00042 0.00106 0.00148 1.91176 A26 2.22993 -0.00030 -0.00150 -0.00080 -0.00231 2.22763 A27 1.91633 -0.00005 -0.00036 -0.00015 -0.00051 1.91582 A28 1.87553 -0.00002 0.00087 0.00020 0.00107 1.87660 A29 1.94033 0.00012 0.00037 0.00035 0.00072 1.94105 A30 1.91176 0.00001 -0.00041 0.00082 0.00041 1.91217 A31 1.93696 -0.00001 -0.00013 -0.00045 -0.00059 1.93637 A32 1.88144 -0.00005 -0.00032 -0.00073 -0.00105 1.88039 D1 -0.00909 0.00000 -0.00062 0.00220 0.00158 -0.00750 D2 3.13624 -0.00001 -0.00039 0.00096 0.00057 3.13681 D3 3.13847 -0.00001 -0.00091 0.00058 -0.00033 3.13815 D4 0.00061 -0.00001 -0.00068 -0.00066 -0.00134 -0.00073 D5 0.00549 0.00000 -0.00022 -0.00173 -0.00195 0.00354 D6 -3.13565 0.00000 0.00020 -0.00379 -0.00359 -3.13924 D7 3.14116 0.00001 0.00007 -0.00013 -0.00005 3.14110 D8 0.00002 0.00000 0.00049 -0.00219 -0.00170 -0.00168 D9 0.00326 0.00001 0.00087 0.00176 0.00263 0.00589 D10 -3.13251 0.00000 0.00083 -0.00150 -0.00068 -3.13319 D11 3.14114 0.00002 0.00064 0.00300 0.00364 -3.13841 D12 0.00537 0.00001 0.00060 -0.00027 0.00033 0.00570 D13 0.00602 -0.00002 -0.00028 -0.00602 -0.00630 -0.00029 D14 -3.09189 -0.00003 0.00003 -0.01726 -0.01724 -3.10913 D15 -3.14128 -0.00002 -0.00024 -0.00282 -0.00306 3.13884 D16 0.04400 -0.00003 0.00007 -0.01406 -0.01400 0.03000 D17 -0.00962 0.00002 -0.00056 0.00644 0.00588 -0.00374 D18 -3.09187 0.00001 -0.00098 0.00782 0.00685 -3.08503 D19 3.08771 0.00003 -0.00091 0.01793 0.01701 3.10472 D20 0.00545 0.00002 -0.00132 0.01931 0.01798 0.02343 D21 -0.02718 -0.00004 0.00536 0.05254 0.05790 0.03072 D22 3.10239 -0.00003 0.00171 0.06039 0.06210 -3.11869 D23 -3.12355 -0.00005 0.00571 0.04083 0.04655 -3.07701 D24 0.00602 -0.00003 0.00207 0.04868 0.05075 0.05677 D25 0.00401 -0.00001 0.00081 -0.00268 -0.00187 0.00214 D26 -3.13803 -0.00001 0.00041 -0.00069 -0.00027 -3.13830 D27 3.08929 -0.00001 0.00118 -0.00439 -0.00321 3.08608 D28 -0.05274 0.00000 0.00077 -0.00239 -0.00162 -0.05436 D29 -1.20432 0.00005 -0.01387 -0.05260 -0.06647 -1.27079 D30 1.99477 0.00004 -0.01430 -0.05112 -0.06542 1.92935 D31 -3.14084 0.00000 -0.00146 0.00861 0.00714 -3.13369 D32 0.01207 -0.00002 0.00197 0.00122 0.00320 0.01527 D33 -0.20898 0.00000 -0.00077 0.01455 0.01379 -0.19519 D34 2.94487 -0.00005 -0.00354 0.01146 0.00791 2.95278 D35 2.87167 0.00004 0.00247 0.01294 0.01540 2.88708 D36 -1.33345 0.00000 0.00229 0.01395 0.01624 -1.31721 D37 0.72150 0.00000 0.00264 0.01338 0.01602 0.73752 D38 -0.25688 -0.00002 -0.00052 0.00964 0.00913 -0.24775 D39 1.82118 -0.00006 -0.00069 0.01066 0.00997 1.83115 D40 -2.40706 -0.00006 -0.00035 0.01009 0.00974 -2.39731 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.167220 0.001800 NO RMS Displacement 0.032869 0.001200 NO Predicted change in Energy=-3.827981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:25:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944905 -2.352491 0.134346 2 6 0 -2.783262 -1.278258 -0.210764 3 6 0 -2.265846 0.021931 -0.243739 4 6 0 -0.907932 0.281693 0.057303 5 6 0 -0.075201 -0.817468 0.397008 6 6 0 -0.595495 -2.120824 0.434708 7 6 0 -0.389108 1.681827 0.055748 8 8 0 -1.364331 2.593336 -0.218868 9 8 0 0.761744 2.029133 0.276243 10 8 0 1.244667 -0.647538 0.768518 11 6 0 2.177584 -0.304911 -0.211806 12 8 0 1.929378 -0.340930 -1.392262 13 6 0 3.475077 0.084895 0.442725 14 1 0 -2.341589 -3.378746 0.166718 15 1 0 -3.841980 -1.454489 -0.451855 16 1 0 -2.912809 0.870288 -0.504215 17 1 0 0.081655 -2.943424 0.705305 18 1 0 -0.908781 3.462928 -0.199735 19 1 0 4.282306 0.102280 -0.309725 20 1 0 3.342470 1.099947 0.868310 21 1 0 3.725069 -0.599741 1.275322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:25:15 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.8342870345 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions Leave Link 301 at Tue Nov 11 01:25:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69797086156 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:26:16 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:26:16 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.587877105876 Leave Link 401 at Tue Nov 11 01:26:20 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. E= -648.266969873835 DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.266969873835 IErMin= 1 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 6.68D-03 BMatP= 6.68D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.55D-04 MaxDP=2.34D-02 OVMax= 2.69D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.55D-04 CP: 9.99D-01 E= -648.276148154268 Delta-E= -0.009178280434 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.276148154268 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.68D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: 0.151D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D-01 0.985D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=6.96D-03 DE=-9.18D-03 OVMax= 9.45D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 9.99D-01 9.44D-01 E= -648.275689322957 Delta-E= 0.000458831312 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.276148154268 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.424D-02 0.697D+00 0.307D+00 Coeff-En: 0.000D+00 0.783D+00 0.217D+00 Coeff: -0.810D-03 0.766D+00 0.234D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=4.86D-03 DE= 4.59D-04 OVMax= 7.09D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.09D-05 CP: 9.99D-01 9.58D-01 4.09D-01 E= -648.276263774356 Delta-E= -0.000574451399 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276263774356 IErMin= 4 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.383D-03 0.279D+00 0.590D-01 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.382D-03 0.278D+00 0.589D-01 0.663D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=5.72D-04 DE=-5.74D-04 OVMax= 6.83D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 9.68D-01 3.34D-01 6.42D-01 E= -648.276272979496 Delta-E= -0.000009205140 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276272979496 IErMin= 5 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.171D+00 0.323D-01 0.446D+00 0.350D+00 Coeff: -0.150D-04 0.171D+00 0.323D-01 0.446D+00 0.350D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=3.37D-04 DE=-9.21D-06 OVMax= 4.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -648.276136466987 Delta-E= 0.000136512508 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.276136466987 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=3.37D-04 DE= 1.37D-04 OVMax= 3.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -648.276136168808 Delta-E= 0.000000298179 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.276136466987 IErMin= 1 ErrMin= 2.38D-05 ErrMax= 5.82D-05 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D+00 0.328D+00 Coeff: 0.672D+00 0.328D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.67D-04 DE= 2.98D-07 OVMax= 3.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 9.12D-01 E= -648.276136708182 Delta-E= -0.000000539374 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.276136708182 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-01 0.268D+00 0.647D+00 Coeff: 0.851D-01 0.268D+00 0.647D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=5.88D-05 DE=-5.39D-07 OVMax= 9.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.40D-01 7.42D-01 E= -648.276136776307 Delta-E= -0.000000068125 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.276136776307 IErMin= 4 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02 0.163D+00 0.466D+00 0.368D+00 Coeff: 0.320D-02 0.163D+00 0.466D+00 0.368D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.53D-07 MaxDP=2.79D-05 DE=-6.81D-08 OVMax= 5.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 9.45D-01 7.49D-01 3.95D-01 E= -648.276136797308 Delta-E= -0.000000021001 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.276136797308 IErMin= 5 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.920D-01 0.271D+00 0.249D+00 0.391D+00 Coeff: -0.380D-02 0.920D-01 0.271D+00 0.249D+00 0.391D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=6.94D-06 DE=-2.10D-08 OVMax= 1.67D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 9.45D-01 7.53D-01 4.29D-01 5.27D-01 E= -648.276136798658 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.276136798658 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.375D-01 0.112D+00 0.110D+00 0.249D+00 0.493D+00 Coeff: -0.226D-02 0.375D-01 0.112D+00 0.110D+00 0.249D+00 0.493D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=1.96D-06 DE=-1.35D-09 OVMax= 4.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 9.46D-01 7.51D-01 4.18D-01 5.42D-01 CP: 6.48D-01 E= -648.276136798712 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.276136798712 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.172D-01 0.519D-01 0.528D-01 0.137D+00 0.346D+00 Coeff-Com: 0.396D+00 Coeff: -0.111D-02 0.172D-01 0.519D-01 0.528D-01 0.137D+00 0.346D+00 Coeff: 0.396D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=7.46D-07 DE=-5.43D-11 OVMax= 1.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.46D-01 7.52D-01 4.23D-01 5.42D-01 CP: 6.30D-01 6.02D-01 E= -648.276136798753 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.276136798753 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03 0.698D-02 0.215D-01 0.224D-01 0.630D-01 0.176D+00 Coeff-Com: 0.271D+00 0.440D+00 Coeff: -0.537D-03 0.698D-02 0.215D-01 0.224D-01 0.630D-01 0.176D+00 Coeff: 0.271D+00 0.440D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=3.63D-07 DE=-4.02D-11 OVMax= 4.65D-07 SCF Done: E(RB-VWN5+P8) = -648.276136799 A.U. after 13 cycles Convg = 0.8408D-08 -V/T = 2.0101 S**2 = 0.0000 KE= 6.417877341431D+02 PE=-3.075076693208D+03 EE= 1.004178535231D+03 Leave Link 502 at Tue Nov 11 01:28:51 2003, MaxMem= 12582912 cpu: 149.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Nov 11 01:28:52 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:28:52 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:29:22 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 5.17480479D-01 7.21442661D-03-5.00699489D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025932 0.000037626 0.000042883 2 6 0.000013552 0.000036078 0.000027047 3 6 -0.000035089 -0.000023033 0.000057815 4 6 -0.000180079 0.000103879 -0.000230729 5 6 0.000376166 0.000115270 -0.000090971 6 6 -0.000131011 0.000033657 0.000130945 7 6 0.000090184 -0.000237367 0.000113929 8 8 -0.000024647 0.000066293 -0.000095414 9 8 -0.000060488 0.000269699 0.000019630 10 8 0.000078215 -0.000698627 -0.000022281 11 6 -0.000266286 0.000381222 0.000035347 12 8 0.000004649 0.000003262 0.000049704 13 6 0.000110096 -0.000050601 0.000017313 14 1 -0.000012884 -0.000033711 -0.000033871 15 1 -0.000035978 -0.000004373 0.000020610 16 1 0.000000004 0.000024579 -0.000007520 17 1 0.000051739 -0.000001322 0.000001828 18 1 0.000031099 0.000002547 0.000006638 19 1 0.000015657 -0.000048031 -0.000035641 20 1 -0.000047347 0.000027412 -0.000044018 21 1 -0.000003484 -0.000004460 0.000036754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698627 RMS 0.000139324 Leave Link 716 at Tue Nov 11 01:29:22 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371711 RMS 0.000106144 Search for a local minimum. Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 9 11 10 13 12 Trust test=-1.23D+00 RLast= 1.53D-01 DXMaxT set to 7.21D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00026434 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 -0.00002 0.00000 -0.00001 -0.00001 2.65633 R2 2.64885 -0.00002 0.00000 -0.00001 -0.00001 2.64884 R3 2.08008 0.00004 0.00000 0.00002 0.00002 2.08010 R4 2.64514 -0.00003 0.00000 -0.00001 -0.00001 2.64513 R5 2.07876 0.00003 0.00000 0.00002 0.00002 2.07877 R6 2.67384 0.00003 0.00000 0.00002 0.00002 2.67385 R7 2.07536 0.00002 0.00000 0.00001 0.00001 2.07537 R8 2.68381 0.00034 0.00000 0.00017 0.00017 2.68398 R9 2.82168 0.00010 0.00000 0.00005 0.00005 2.82173 R10 2.65294 0.00001 0.00000 0.00000 0.00000 2.65294 R11 2.61093 -0.00013 0.00000 -0.00007 -0.00007 2.61087 R12 2.07734 0.00003 0.00000 0.00002 0.00002 2.07736 R13 2.57539 0.00006 0.00000 0.00003 0.00003 2.57542 R14 2.30957 0.00002 0.00000 0.00001 0.00001 2.30958 R15 1.85548 0.00001 0.00000 0.00001 0.00001 1.85548 R16 2.63802 -0.00011 0.00000 -0.00006 -0.00006 2.63796 R17 2.28053 -0.00005 0.00000 -0.00003 -0.00003 2.28051 R18 2.84330 0.00005 0.00000 0.00002 0.00002 2.84332 R19 2.08565 0.00003 0.00000 0.00001 0.00001 2.08566 R20 2.09499 0.00002 0.00000 0.00001 0.00001 2.09500 R21 2.09107 0.00003 0.00000 0.00002 0.00002 2.09108 A1 2.09493 0.00002 0.00000 0.00001 0.00001 2.09494 A2 2.09993 -0.00001 0.00000 -0.00001 -0.00001 2.09993 A3 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A4 2.08883 0.00001 0.00000 0.00000 0.00000 2.08884 A5 2.10063 -0.00001 0.00000 -0.00001 -0.00001 2.10062 A6 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A7 2.11796 0.00005 0.00000 0.00003 0.00003 2.11799 A8 2.10059 -0.00001 0.00000 -0.00001 -0.00001 2.10059 A9 2.06462 -0.00004 0.00000 -0.00002 -0.00002 2.06461 A10 2.06181 -0.00005 0.00000 -0.00003 -0.00003 2.06179 A11 2.10063 -0.00023 0.00000 -0.00011 -0.00011 2.10052 A12 2.12027 0.00028 0.00000 0.00014 0.00014 2.12041 A13 2.10324 -0.00010 0.00000 -0.00005 -0.00005 2.10320 A14 2.12852 0.00034 0.00000 0.00017 0.00017 2.12869 A15 2.04992 -0.00024 0.00000 -0.00012 -0.00012 2.04980 A16 2.09956 0.00008 0.00000 0.00004 0.00004 2.09960 A17 2.12008 0.00000 0.00000 0.00000 0.00000 2.12009 A18 2.06354 -0.00008 0.00000 -0.00004 -0.00004 2.06350 A19 1.95922 -0.00011 0.00000 -0.00006 -0.00006 1.95916 A20 2.20616 0.00037 0.00000 0.00019 0.00019 2.20634 A21 2.11778 -0.00026 0.00000 -0.00013 -0.00013 2.11765 A22 1.83011 -0.00004 0.00000 -0.00002 -0.00002 1.83009 A23 2.07118 -0.00020 0.00000 -0.00010 -0.00010 2.07109 A24 2.14378 -0.00002 0.00000 -0.00001 -0.00001 2.14377 A25 1.91176 0.00004 0.00000 0.00002 0.00002 1.91178 A26 2.22763 -0.00002 0.00000 -0.00001 -0.00001 2.22762 A27 1.91582 -0.00002 0.00000 -0.00001 -0.00001 1.91581 A28 1.87660 -0.00009 0.00000 -0.00005 -0.00005 1.87655 A29 1.94105 0.00003 0.00000 0.00001 0.00001 1.94106 A30 1.91217 0.00004 0.00000 0.00002 0.00002 1.91220 A31 1.93637 0.00001 0.00000 0.00000 0.00000 1.93638 A32 1.88039 0.00003 0.00000 0.00002 0.00002 1.88040 D1 -0.00750 0.00001 0.00000 0.00001 0.00001 -0.00750 D2 3.13681 0.00001 0.00000 0.00000 0.00000 3.13681 D3 3.13815 0.00002 0.00000 0.00001 0.00001 3.13816 D4 -0.00073 0.00002 0.00000 0.00001 0.00001 -0.00072 D5 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D6 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D7 3.14110 -0.00001 0.00000 -0.00001 -0.00001 3.14110 D8 -0.00168 -0.00001 0.00000 -0.00001 -0.00001 -0.00169 D9 0.00589 -0.00002 0.00000 -0.00001 -0.00001 0.00588 D10 -3.13319 -0.00001 0.00000 0.00000 0.00000 -3.13319 D11 -3.13841 -0.00001 0.00000 -0.00001 -0.00001 -3.13841 D12 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D13 -0.00029 0.00001 0.00000 0.00001 0.00001 -0.00028 D14 -3.10913 0.00002 0.00000 0.00001 0.00001 -3.10912 D15 3.13884 0.00000 0.00000 0.00000 0.00000 3.13885 D16 0.03000 0.00001 0.00000 0.00001 0.00001 0.03000 D17 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D18 -3.08503 0.00004 0.00000 0.00002 0.00002 -3.08501 D19 3.10472 -0.00002 0.00000 -0.00001 -0.00001 3.10471 D20 0.02343 0.00002 0.00000 0.00001 0.00001 0.02344 D21 0.03072 -0.00011 0.00000 -0.00006 -0.00006 0.03067 D22 -3.11869 -0.00006 0.00000 -0.00003 -0.00003 -3.11872 D23 -3.07701 -0.00010 0.00000 -0.00005 -0.00005 -3.07706 D24 0.05677 -0.00005 0.00000 -0.00002 -0.00002 0.05674 D25 0.00214 -0.00001 0.00000 0.00000 0.00000 0.00214 D26 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13831 D27 3.08608 -0.00002 0.00000 -0.00001 -0.00001 3.08607 D28 -0.05436 -0.00002 0.00000 -0.00001 -0.00001 -0.05437 D29 -1.27079 0.00032 0.00000 0.00016 0.00016 -1.27063 D30 1.92935 0.00035 0.00000 0.00017 0.00017 1.92952 D31 -3.13369 0.00003 0.00000 0.00002 0.00002 -3.13368 D32 0.01527 -0.00002 0.00000 -0.00001 -0.00001 0.01526 D33 -0.19519 -0.00001 0.00000 -0.00001 -0.00001 -0.19520 D34 2.95278 0.00004 0.00000 0.00002 0.00002 2.95280 D35 2.88708 -0.00005 0.00000 -0.00003 -0.00003 2.88705 D36 -1.31721 -0.00007 0.00000 -0.00003 -0.00003 -1.31724 D37 0.73752 -0.00007 0.00000 -0.00003 -0.00003 0.73748 D38 -0.24775 0.00000 0.00000 0.00000 0.00000 -0.24775 D39 1.83115 -0.00001 0.00000 0.00000 0.00000 1.83115 D40 -2.39731 -0.00001 0.00000 -0.00001 -0.00001 -2.39732 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.668221D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3997 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4149 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0982 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4202 -DE/DX = 0.0003 ! ! R9 R(4,7) 1.4932 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4039 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3816 -DE/DX = -0.0001 ! ! R12 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3628 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.2222 -DE/DX = 0.0 ! ! R15 R(8,18) 0.9819 -DE/DX = 0.0 ! ! R16 R(10,11) 1.396 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.2068 -DE/DX = -0.0001 ! ! R18 R(11,13) 1.5046 -DE/DX = 0.0 ! ! R19 R(13,19) 1.1037 -DE/DX = 0.0 ! ! R20 R(13,20) 1.1086 -DE/DX = 0.0 ! ! R21 R(13,21) 1.1065 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0305 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3174 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6814 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3572 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9612 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3503 -DE/DX = 0.0001 ! ! A8 A(2,3,16) 120.3552 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.2943 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1331 -DE/DX = -0.0001 ! ! A11 A(3,4,7) 120.3572 -DE/DX = -0.0002 ! ! A12 A(5,4,7) 121.4824 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 120.5071 -DE/DX = -0.0001 ! ! A14 A(4,5,10) 121.9551 -DE/DX = 0.0003 ! ! A15 A(6,5,10) 117.452 -DE/DX = -0.0002 ! ! A16 A(1,6,5) 120.2962 -DE/DX = 0.0001 ! ! A17 A(1,6,17) 121.4719 -DE/DX = 0.0 ! ! A18 A(5,6,17) 118.2319 -DE/DX = -0.0001 ! ! A19 A(4,7,8) 112.255 -DE/DX = -0.0001 ! ! A20 A(4,7,9) 126.4034 -DE/DX = 0.0004 ! ! A21 A(8,7,9) 121.3401 -DE/DX = -0.0003 ! ! A22 A(7,8,18) 104.8577 -DE/DX = 0.0 ! ! A23 A(5,10,11) 118.6701 -DE/DX = -0.0002 ! ! A24 A(10,11,12) 122.8295 -DE/DX = 0.0 ! ! A25 A(10,11,13) 109.5356 -DE/DX = 0.0 ! ! A26 A(12,11,13) 127.6337 -DE/DX = 0.0 ! ! A27 A(11,13,19) 109.7685 -DE/DX = 0.0 ! ! A28 A(11,13,20) 107.5211 -DE/DX = -0.0001 ! ! A29 A(11,13,21) 111.2138 -DE/DX = 0.0 ! ! A30 A(19,13,20) 109.5595 -DE/DX = 0.0 ! ! A31 A(19,13,21) 110.946 -DE/DX = 0.0 ! ! A32 A(20,13,21) 107.7384 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.43 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7258 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.8025 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) -0.0417 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2028 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) -179.8653 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9719 -DE/DX = 0.0 ! ! D8 D(14,1,6,17) -0.0962 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3376 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -179.5184 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -179.8175 -DE/DX = 0.0 ! ! D12 D(15,2,3,16) 0.3264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0164 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -178.1401 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 179.8425 -DE/DX = 0.0 ! ! D16 D(16,3,4,7) 1.7188 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.214 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.7589 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 177.8874 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 1.3425 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 1.7603 -DE/DX = -0.0001 ! ! D22 D(3,4,7,9) -178.6878 -DE/DX = -0.0001 ! ! D23 D(5,4,7,8) -176.2995 -DE/DX = -0.0001 ! ! D24 D(5,4,7,9) 3.2525 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.1225 -DE/DX = 0.0 ! ! D26 D(4,5,6,17) -179.8116 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 176.8192 -DE/DX = 0.0 ! ! D28 D(10,5,6,17) -3.1149 -DE/DX = 0.0 ! ! D29 D(4,5,10,11) -72.8109 -DE/DX = 0.0003 ! ! D30 D(6,5,10,11) 110.5435 -DE/DX = 0.0003 ! ! D31 D(4,7,8,18) -179.5473 -DE/DX = 0.0 ! ! D32 D(9,7,8,18) 0.8749 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -11.1836 -DE/DX = 0.0 ! ! D34 D(5,10,11,13) 169.1817 -DE/DX = 0.0 ! ! D35 D(10,11,13,19) 165.4173 -DE/DX = -0.0001 ! ! D36 D(10,11,13,20) -75.4704 -DE/DX = -0.0001 ! ! D37 D(10,11,13,21) 42.2565 -DE/DX = -0.0001 ! ! D38 D(12,11,13,19) -14.1952 -DE/DX = 0.0 ! ! D39 D(12,11,13,20) 104.9172 -DE/DX = 0.0 ! ! D40 D(12,11,13,21) -137.3559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.996 Angstoms. Leave Link 103 at Tue Nov 11 01:29:23 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944905 -2.352491 0.134346 2 6 0 -2.783262 -1.278258 -0.210764 3 6 0 -2.265846 0.021931 -0.243739 4 6 0 -0.907932 0.281693 0.057303 5 6 0 -0.075201 -0.817468 0.397008 6 6 0 -0.595495 -2.120824 0.434708 7 6 0 -0.389108 1.681827 0.055748 8 8 0 -1.364331 2.593336 -0.218868 9 8 0 0.761744 2.029133 0.276243 10 8 0 1.244667 -0.647538 0.768518 11 6 0 2.177584 -0.304911 -0.211806 12 8 0 1.929378 -0.340930 -1.392262 13 6 0 3.475077 0.084895 0.442725 14 1 0 -2.341589 -3.378746 0.166718 15 1 0 -3.841980 -1.454489 -0.451855 16 1 0 -2.912809 0.870288 -0.504215 17 1 0 0.081655 -2.943424 0.705305 18 1 0 -0.908781 3.462928 -0.199735 19 1 0 4.282306 0.102280 -0.309725 20 1 0 3.342470 1.099947 0.868310 21 1 0 3.725069 -0.599741 1.275322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:29:23 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.82993 -18.82696 -18.77350 -18.76709 -10.04506 Alpha occ. eigenvalues -- -10.03699 -9.99396 -9.94495 -9.94008 -9.93809 Alpha occ. eigenvalues -- -9.93367 -9.93306 -9.92302 -1.01142 -1.00443 Alpha occ. eigenvalues -- -0.92677 -0.91875 -0.78883 -0.70524 -0.70085 Alpha occ. eigenvalues -- -0.66263 -0.60758 -0.57299 -0.56085 -0.51021 Alpha occ. eigenvalues -- -0.47555 -0.43987 -0.43781 -0.43494 -0.42815 Alpha occ. eigenvalues -- -0.41691 -0.40715 -0.40063 -0.39311 -0.36314 Alpha occ. eigenvalues -- -0.36183 -0.35504 -0.34408 -0.33719 -0.32755 Alpha occ. eigenvalues -- -0.32161 -0.28626 -0.27409 -0.24957 -0.24089 Alpha occ. eigenvalues -- -0.23572 -0.22771 Alpha virt. eigenvalues -- -0.09150 -0.05537 -0.02976 0.00330 0.02821 Alpha virt. eigenvalues -- 0.04320 0.06397 0.07913 0.09471 0.10133 Alpha virt. eigenvalues -- 0.10958 0.11854 0.12805 0.13804 0.17232 Alpha virt. eigenvalues -- 0.19035 0.19525 0.21181 0.23652 0.25384 Alpha virt. eigenvalues -- 0.25533 0.27044 0.29235 0.31170 0.31563 Alpha virt. eigenvalues -- 0.35614 0.36057 0.38941 0.40073 0.40843 Alpha virt. eigenvalues -- 0.41505 0.42729 0.43811 0.44006 0.45191 Alpha virt. eigenvalues -- 0.46759 0.47513 0.48489 0.49203 0.50530 Alpha virt. eigenvalues -- 0.51909 0.53318 0.54837 0.56454 0.57475 Alpha virt. eigenvalues -- 0.58144 0.59068 0.59399 0.60614 0.60956 Alpha virt. eigenvalues -- 0.61618 0.61863 0.62901 0.65326 0.65681 Alpha virt. eigenvalues -- 0.66703 0.67646 0.69382 0.71318 0.73152 Alpha virt. eigenvalues -- 0.74311 0.76519 0.79394 0.83823 0.85074 Alpha virt. eigenvalues -- 0.87384 0.89496 0.91890 0.94895 0.95656 Alpha virt. eigenvalues -- 1.01738 1.03270 1.04098 1.08329 1.11380 Alpha virt. eigenvalues -- 1.12720 1.13845 1.14828 1.16703 1.17700 Alpha virt. eigenvalues -- 1.19525 1.20555 1.21457 1.24019 1.25759 Alpha virt. eigenvalues -- 1.26810 1.29023 1.31014 1.32954 1.41138 Alpha virt. eigenvalues -- 1.43813 1.44388 1.47546 1.50464 1.52843 Alpha virt. eigenvalues -- 1.54858 1.56371 1.57715 1.58582 1.60337 Alpha virt. eigenvalues -- 1.62089 1.63141 1.64017 1.65873 1.67115 Alpha virt. eigenvalues -- 1.67260 1.69760 1.70379 1.71350 1.72951 Alpha virt. eigenvalues -- 1.73395 1.75594 1.77207 1.81483 1.81901 Alpha virt. eigenvalues -- 1.85137 1.85891 1.86456 1.89098 1.92607 Alpha virt. eigenvalues -- 1.92930 1.95734 1.98247 2.01613 2.02781 Alpha virt. eigenvalues -- 2.05395 2.07195 2.07267 2.13650 2.13762 Alpha virt. eigenvalues -- 2.17313 2.19687 2.20778 2.22866 2.23731 Alpha virt. eigenvalues -- 2.25849 2.29453 2.36688 2.38771 2.41719 Alpha virt. eigenvalues -- 2.42292 2.47065 2.49761 2.50774 2.54918 Alpha virt. eigenvalues -- 2.56158 2.56781 2.60448 2.61550 2.62592 Alpha virt. eigenvalues -- 2.65190 2.68419 2.71844 2.72664 2.77827 Alpha virt. eigenvalues -- 2.78990 2.81653 2.82728 2.84999 2.87330 Alpha virt. eigenvalues -- 2.91001 2.94540 2.99733 3.04651 3.06916 Alpha virt. eigenvalues -- 3.09758 3.12158 3.20608 3.31017 3.36762 Alpha virt. eigenvalues -- 3.46909 3.50806 3.53498 3.58365 3.68524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207772 0.202582 0.116063 -0.158173 0.140473 0.187299 2 C 0.202582 5.170559 0.228124 0.099490 -0.164033 0.111552 3 C 0.116063 0.228124 5.181715 0.204403 0.075521 -0.131447 4 C -0.158173 0.099490 0.204403 5.890335 0.189140 0.050677 5 C 0.140473 -0.164033 0.075521 0.189140 5.161624 0.286789 6 C 0.187299 0.111552 -0.131447 0.050677 0.286789 5.167148 7 C -0.002389 0.017806 -0.049448 0.090313 -0.098117 0.018380 8 O -0.000025 0.001211 0.012697 -0.161868 0.001152 -0.000001 9 O -0.000040 -0.000004 0.003892 -0.113200 -0.002152 0.000741 10 O 0.006318 -0.000170 0.005177 -0.071472 0.321942 -0.054236 11 C 0.000150 0.000026 0.000153 -0.008862 -0.025548 -0.009647 12 O -0.000273 0.000068 -0.000976 0.005531 0.017012 -0.001890 13 C 0.000012 0.000000 0.000020 0.001815 0.006720 -0.001155 14 H 0.432224 -0.071721 0.014201 -0.001647 0.014769 -0.065982 15 H -0.074852 0.440054 -0.070808 0.015552 -0.001367 0.014241 16 H 0.014420 -0.069861 0.434495 -0.057677 0.015476 -0.001872 17 H -0.079159 0.014995 -0.002432 0.021826 -0.070171 0.433955 18 H 0.000007 -0.000025 -0.001620 0.022893 0.000034 0.000004 19 H -0.000001 0.000000 -0.000001 -0.000075 -0.000122 0.000052 20 H 0.000000 0.000000 -0.000005 -0.000143 -0.000213 -0.000009 21 H 0.000004 0.000000 -0.000002 -0.000074 -0.000149 0.000127 7 8 9 10 11 12 1 C -0.002389 -0.000025 -0.000040 0.006318 0.000150 -0.000273 2 C 0.017806 0.001211 -0.000004 -0.000170 0.000026 0.000068 3 C -0.049448 0.012697 0.003892 0.005177 0.000153 -0.000976 4 C 0.090313 -0.161868 -0.113200 -0.071472 -0.008862 0.005531 5 C -0.098117 0.001152 -0.002152 0.321942 -0.025548 0.017012 6 C 0.018380 -0.000001 0.000741 -0.054236 -0.009647 -0.001890 7 C 4.797541 0.442760 0.701876 -0.006896 0.000118 -0.000225 8 O 0.442760 7.624204 -0.076171 -0.000008 0.000109 -0.000002 9 O 0.701876 -0.076171 7.643831 -0.006436 0.027442 -0.003179 10 O -0.006896 -0.000008 -0.006436 7.951331 0.267003 -0.079717 11 C 0.000118 0.000109 0.027442 0.267003 4.583387 0.685050 12 O -0.000225 -0.000002 -0.003179 -0.079717 0.685050 7.620470 13 C -0.002346 -0.000012 -0.010154 -0.103761 0.368890 -0.076606 14 H 0.000027 0.000000 0.000000 -0.000104 -0.000015 -0.000001 15 H -0.000209 -0.000019 0.000001 0.000005 0.000001 0.000000 16 H -0.023577 0.016837 0.000287 -0.000071 -0.000030 0.000001 17 H -0.000082 0.000001 0.000012 -0.000326 -0.000242 -0.000033 18 H -0.013003 0.294854 0.010134 0.000031 -0.000060 -0.000003 19 H 0.000092 0.000000 0.000077 0.004974 -0.001443 0.006067 20 H -0.000220 0.000021 0.011031 0.000899 0.006682 0.000130 21 H 0.000136 0.000000 0.000160 0.007593 0.000953 0.002634 13 14 15 16 17 18 1 C 0.000012 0.432224 -0.074852 0.014420 -0.079159 0.000007 2 C 0.000000 -0.071721 0.440054 -0.069861 0.014995 -0.000025 3 C 0.000020 0.014201 -0.070808 0.434495 -0.002432 -0.001620 4 C 0.001815 -0.001647 0.015552 -0.057677 0.021826 0.022893 5 C 0.006720 0.014769 -0.001367 0.015476 -0.070171 0.000034 6 C -0.001155 -0.065982 0.014241 -0.001872 0.433955 0.000004 7 C -0.002346 0.000027 -0.000209 -0.023577 -0.000082 -0.013003 8 O -0.000012 0.000000 -0.000019 0.016837 0.000001 0.294854 9 O -0.010154 0.000000 0.000001 0.000287 0.000012 0.010134 10 O -0.103761 -0.000104 0.000005 -0.000071 -0.000326 0.000031 11 C 0.368890 -0.000015 0.000001 -0.000030 -0.000242 -0.000060 12 O -0.076606 -0.000001 0.000000 0.000001 -0.000033 -0.000003 13 C 4.783301 -0.000001 0.000000 0.000000 -0.000429 -0.000002 14 H -0.000001 0.687696 -0.012232 -0.000299 -0.013079 0.000000 15 H 0.000000 -0.012232 0.691064 -0.012328 -0.000256 -0.000003 16 H 0.000000 -0.000299 -0.012328 0.665774 0.000023 -0.000612 17 H -0.000429 -0.013079 -0.000256 0.000023 0.692775 -0.000001 18 H -0.000002 0.000000 -0.000003 -0.000612 -0.000001 0.501908 19 H 0.353733 0.000000 0.000000 0.000000 0.000006 0.000000 20 H 0.348852 0.000000 0.000000 0.000000 0.000011 0.000001 21 H 0.342752 0.000000 0.000000 0.000000 0.000094 0.000000 19 20 21 1 C -0.000001 0.000000 0.000004 2 C 0.000000 0.000000 0.000000 3 C -0.000001 -0.000005 -0.000002 4 C -0.000075 -0.000143 -0.000074 5 C -0.000122 -0.000213 -0.000149 6 C 0.000052 -0.000009 0.000127 7 C 0.000092 -0.000220 0.000136 8 O 0.000000 0.000021 0.000000 9 O 0.000077 0.011031 0.000160 10 O 0.004974 0.000899 0.007593 11 C -0.001443 0.006682 0.000953 12 O 0.006067 0.000130 0.002634 13 C 0.353733 0.348852 0.342752 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000006 0.000011 0.000094 18 H 0.000000 0.000001 0.000000 19 H 0.608818 -0.010334 -0.016815 20 H -0.010334 0.574408 -0.009634 21 H -0.016815 -0.009634 0.616652 Mulliken atomic charges: 1 1 C 0.007589 2 C 0.019348 3 C -0.019721 4 C -0.018784 5 C 0.131222 6 C -0.004724 7 C 0.127463 8 O -0.155740 9 O -0.188149 10 O -0.242074 11 C 0.105886 12 O -0.174058 13 C -0.011629 14 H 0.016165 15 H 0.011154 16 H 0.019016 17 H 0.002512 18 H 0.185462 19 H 0.054971 20 H 0.078523 21 H 0.055569 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023755 2 C 0.030502 3 C -0.000705 4 C -0.018784 5 C 0.131222 6 C -0.002212 7 C 0.127463 8 O 0.029722 9 O -0.188149 10 O -0.242074 11 C 0.105886 12 O -0.174058 13 C 0.177433 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 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2267.4780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3153 Y= 0.0183 Z= -1.2727 Tot= 1.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6584 YY= -61.8946 ZZ= -79.7061 XY= -0.3063 XZ= 3.5463 YZ= 1.9705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0946 YY= 6.8584 ZZ= -10.9530 XY= -0.3063 XZ= 3.5463 YZ= 1.9705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6481 YYY= 38.1958 ZZZ= -4.2669 XYY= -1.1173 XXY= -11.3197 XXZ= -0.3407 XZZ= -3.9903 YZZ= 9.9734 YYZ= -0.7341 XYZ= -2.4806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1561.1261 YYYY= -781.7543 ZZZZ= -199.6889 XXXY= 12.4094 XXXZ= 23.7418 YYYX= -18.8499 YYYZ= 4.6943 ZZZX= 7.0874 ZZZY= 0.1142 XXYY= -445.8261 XXZZ= -342.7782 YYZZ= -202.8852 XXYZ= 4.4747 YYXZ= -2.2808 ZZXY= 4.3956 N-N= 7.808342870345D+02 E-N=-3.075076697118D+03 KE= 6.417877341431D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 01:29:25 2003, MaxMem= 12582912 cpu: 1.4 (Enter /mf/frisch/g03/l9999.exe) Test job not archived. 1\1\GINC-GORDY\FOpt\RBVWN5+P86\SVP/Auto\C9H8O4\FRISCH\11-Nov-2003\0\\# P BVP86/SVP/AUTO OPT TEST\\Gaussian Test Job 698 aspirin COSMO optimiz ation\\0,1\C,-1.9677076558,-2.3249313906,0.1114488295\C,-2.8060649457, -1.2506990136,-0.2336608931\C,-2.2886489941,0.0494899687,-0.2666359634 \C,-0.9307346044,0.3092527282,0.0344057385\C,-0.0980037095,-0.78990821 11,0.3741110058\C,-0.6182984183,-2.0932650204,0.4118109426\C,-0.411911 43,1.7093862482,0.0328503375\O,-1.3871336219,2.6208950499,-0.241765446 7\O,0.7389408413,2.0566926959,0.2533452234\O,1.2218642253,-0.619978749 9,0.7456207514\C,2.15478077,-0.2773513547,-0.2347032385\O,1.9065753714 ,-0.3133703188,-1.4151597388\C,3.4522736915,0.1124548101,0.4198277674\ H,-2.3643924409,-3.3511869237,0.143820334\H,-3.8647826662,-1.426929674 5,-0.4747525644\H,-2.9356118369,0.8978475758,-0.5271119681\H,0.0588517 486,-2.9158642112,0.6824074704\H,-0.9315838837,3.4904870519,-0.2226318 579\H,4.259503363,0.1298390126,-0.3326223857\H,3.3196665265,1.12750654 82,0.8454129892\H,3.7022664393,-0.5721813858,1.25242451\\Version=SGI64 -G03RevB.05\State=1-A\HF=-648.2761368\RMSD=8.408e-09\RMSF=1.393e-04\Di pole=-0.5227814,-0.0818836,0.4883981\PG=C01 [X(C9H8O4)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 54 minutes 51.2 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 11 01:29:25 2003. Initial command: /mf/frisch/g03/l1.exe /gordy/s0/scratch/Gau-985756.inp -scrdir=/gordy/s0/scratch/,17000mw,/gordy/s1/scratch/,17000mw Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /mf/frisch/g03/l1.exe PID= 987746. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ****************************************** Gaussian 03: SGI64-G03RevB.05 8-Nov-2003 11-Nov-2003 ****************************************** %chk=test698 --------------------------------------------------------------------- #p BVP86/SVP/Auto opt=readfc geom=allcheck guess=read scrf=cosmo test --------------------------------------------------------------------- 1/10=3,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,40=1/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,70=22101,71=1,72=1,74=418,82=28/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=18,7=101,11=2,16=1,25=1,30=1,70=22105,71=1,74=418,82=28/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Nov 11 01:29:26 2003, MaxMem= 0 cpu: 0.8 (Enter /mf/frisch/g03/l101.exe) ------------------------------------------------ Gaussian Test Job 698 aspirin COSMO optimization ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: test698.chk Charge = 0 Multiplicity = 1 C,0,-1.9677076558,-2.3249313906,0.1114488295 C,0,-2.8060649457,-1.2506990136,-0.2336608931 C,0,-2.2886489941,0.0494899687,-0.2666359634 C,0,-0.9307346044,0.3092527282,0.0344057385 C,0,-0.0980037095,-0.7899082111,0.3741110058 C,0,-0.6182984183,-2.0932650204,0.4118109426 C,0,-0.41191143,1.7093862482,0.0328503375 O,0,-1.3871336219,2.6208950499,-0.2417654467 O,0,0.7389408413,2.0566926959,0.2533452234 O,0,1.2218642253,-0.6199787499,0.7456207514 C,0,2.15478077,-0.2773513547,-0.2347032385 O,0,1.9065753714,-0.3133703188,-1.4151597388 C,0,3.4522736915,0.1124548101,0.4198277674 H,0,-2.3643924409,-3.3511869237,0.143820334 H,0,-3.8647826662,-1.4269296745,-0.4747525644 H,0,-2.9356118369,0.8978475758,-0.5271119681 H,0,0.0588517486,-2.9158642112,0.6824074704 H,0,-0.9315838837,3.4904870519,-0.2226318579 H,0,4.259503363,0.1298390126,-0.3326223857 H,0,3.3196665265,1.1275065482,0.8454129892 H,0,3.7022664393,-0.5721813858,1.25242451 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 16 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 IAtSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -5.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 16 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 IAtSpn= 1 AtZEff= -1.0000000 AtQMom= 0.0000000 AtGFac= 2.7928460 Leave Link 101 at Tue Nov 11 01:29:26 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Force constant matrix read from checkpoint file: test698.chk NVar current= 93 chk= 93 common= 93. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4057 D2E/DX2 = 0.4616 ! ! R2 R(1,6) 1.4017 D2E/DX2 = 0.4656 ! ! R3 R(1,14) 1.1007 D2E/DX2 = 0.3506 ! ! R4 R(2,3) 1.3997 D2E/DX2 = 0.4742 ! ! R5 R(2,15) 1.1 D2E/DX2 = 0.3514 ! ! R6 R(3,4) 1.4149 D2E/DX2 = 0.4451 ! ! R7 R(3,16) 1.0982 D2E/DX2 = 0.3525 ! ! R8 R(4,5) 1.4202 D2E/DX2 = 0.4415 ! ! R9 R(4,7) 1.4932 D2E/DX2 = 0.3326 ! ! R10 R(5,6) 1.4039 D2E/DX2 = 0.4726 ! ! R11 R(5,10) 1.3816 D2E/DX2 = 0.413 ! ! R12 R(6,17) 1.0993 D2E/DX2 = 0.3509 ! ! R13 R(7,8) 1.3628 D2E/DX2 = 0.5106 ! ! R14 R(7,9) 1.2222 D2E/DX2 = 0.9365 ! ! R15 R(8,18) 0.9819 D2E/DX2 = 0.5118 ! ! R16 R(10,11) 1.396 D2E/DX2 = 0.4241 ! ! R17 R(11,12) 1.2068 D2E/DX2 = 0.9508 ! ! R18 R(11,13) 1.5046 D2E/DX2 = 0.321 ! ! R19 R(13,19) 1.1037 D2E/DX2 = 0.3462 ! ! R20 R(13,20) 1.1086 D2E/DX2 = 0.3395 ! ! R21 R(13,21) 1.1065 D2E/DX2 = 0.3418 ! ! A1 A(2,1,6) 120.0305 D2E/DX2 = 0.2501 ! ! A2 A(2,1,14) 120.3174 D2E/DX2 = 0.1601 ! ! A3 A(6,1,14) 119.6517 D2E/DX2 = 0.1601 ! ! A4 A(1,2,3) 119.6814 D2E/DX2 = 0.2499 ! ! A5 A(1,2,15) 120.3572 D2E/DX2 = 0.16 ! ! A6 A(3,2,15) 119.9612 D2E/DX2 = 0.16 ! ! A7 A(2,3,4) 121.3503 D2E/DX2 = 0.2504 ! ! A8 A(2,3,16) 120.3552 D2E/DX2 = 0.16 ! ! A9 A(4,3,16) 118.2943 D2E/DX2 = 0.1602 ! ! A10 A(3,4,5) 118.1331 D2E/DX2 = 0.2493 ! ! A11 A(3,4,7) 120.3572 D2E/DX2 = 0.2655 ! ! A12 A(5,4,7) 121.4824 D2E/DX2 = 0.2724 ! ! A13 A(4,5,6) 120.5071 D2E/DX2 = 0.2475 ! ! A14 A(4,5,10) 121.9551 D2E/DX2 = 0.2701 ! ! A15 A(6,5,10) 117.452 D2E/DX2 = 0.2588 ! ! A16 A(1,6,5) 120.2962 D2E/DX2 = 0.2493 ! ! A17 A(1,6,17) 121.4719 D2E/DX2 = 0.1601 ! ! A18 A(5,6,17) 118.2319 D2E/DX2 = 0.1599 ! ! A19 A(4,7,8) 112.255 D2E/DX2 = 0.2518 ! ! A20 A(4,7,9) 126.4034 D2E/DX2 = 0.2537 ! ! A21 A(8,7,9) 121.3401 D2E/DX2 = 0.2514 ! ! A22 A(7,8,18) 104.8577 D2E/DX2 = 0.1595 ! ! A23 A(5,10,11) 118.6701 D2E/DX2 = 0.2615 ! ! A24 A(10,11,12) 122.8295 D2E/DX2 = 0.2521 ! ! A25 A(10,11,13) 109.5356 D2E/DX2 = 0.2498 ! ! A26 A(12,11,13) 127.6337 D2E/DX2 = 0.2412 ! ! A27 A(11,13,19) 109.7685 D2E/DX2 = 0.1598 ! ! A28 A(11,13,20) 107.5211 D2E/DX2 = 0.1609 ! ! A29 A(11,13,21) 111.2138 D2E/DX2 = 0.1606 ! ! A30 A(19,13,20) 109.5595 D2E/DX2 = 0.1588 ! ! A31 A(19,13,21) 110.946 D2E/DX2 = 0.1601 ! ! A32 A(20,13,21) 107.7384 D2E/DX2 = 0.1601 ! ! D1 D(6,1,2,3) -0.43 D2E/DX2 = 0.0211 ! ! D2 D(6,1,2,15) 179.7258 D2E/DX2 = 0.021 ! ! D3 D(14,1,2,3) 179.8025 D2E/DX2 = 0.0211 ! ! D4 D(14,1,2,15) -0.0417 D2E/DX2 = 0.0211 ! ! D5 D(2,1,6,5) 0.2028 D2E/DX2 = 0.0213 ! ! D6 D(2,1,6,17) -179.8653 D2E/DX2 = 0.0215 ! ! D7 D(14,1,6,5) 179.9719 D2E/DX2 = 0.0214 ! ! D8 D(14,1,6,17) -0.0962 D2E/DX2 = 0.0214 ! ! D9 D(1,2,3,4) 0.3376 D2E/DX2 = 0.0219 ! ! D10 D(1,2,3,16) -179.5184 D2E/DX2 = 0.022 ! ! D11 D(15,2,3,4) -179.8175 D2E/DX2 = 0.0219 ! ! D12 D(15,2,3,16) 0.3264 D2E/DX2 = 0.0218 ! ! D13 D(2,3,4,5) -0.0164 D2E/DX2 = 0.0202 ! ! D14 D(2,3,4,7) -178.1401 D2E/DX2 = 0.0205 ! ! D15 D(16,3,4,5) 179.8425 D2E/DX2 = 0.0198 ! ! D16 D(16,3,4,7) 1.7188 D2E/DX2 = 0.0199 ! ! D17 D(3,4,5,6) -0.214 D2E/DX2 = 0.0206 ! ! D18 D(3,4,5,10) -176.7589 D2E/DX2 = 0.021 ! ! D19 D(7,4,5,6) 177.8874 D2E/DX2 = 0.0222 ! ! D20 D(7,4,5,10) 1.3425 D2E/DX2 = 0.0223 ! ! D21 D(3,4,7,8) 1.7603 D2E/DX2 = 0.0213 ! ! D22 D(3,4,7,9) -178.6878 D2E/DX2 = 0.0215 ! ! D23 D(5,4,7,8) -176.2995 D2E/DX2 = 0.0211 ! ! D24 D(5,4,7,9) 3.2525 D2E/DX2 = 0.0201 ! ! D25 D(4,5,6,1) 0.1225 D2E/DX2 = 0.0222 ! ! D26 D(4,5,6,17) -179.8116 D2E/DX2 = 0.0219 ! ! D27 D(10,5,6,1) 176.8192 D2E/DX2 = 0.0227 ! ! D28 D(10,5,6,17) -3.1149 D2E/DX2 = 0.0221 ! ! D29 D(4,5,10,11) -72.8109 D2E/DX2 = 0.0242 ! ! D30 D(6,5,10,11) 110.5435 D2E/DX2 = 0.0251 ! ! D31 D(4,7,8,18) -179.5473 D2E/DX2 = 0.0277 ! ! D32 D(9,7,8,18) 0.8749 D2E/DX2 = 0.0285 ! ! D33 D(5,10,11,12) -11.1836 D2E/DX2 = 0.0242 ! ! D34 D(5,10,11,13) 169.1817 D2E/DX2 = 0.0234 ! ! D35 D(10,11,13,19) 165.4173 D2E/DX2 = 0.0122 ! ! D36 D(10,11,13,20) -75.4704 D2E/DX2 = 0.0136 ! ! D37 D(10,11,13,21) 42.2565 D2E/DX2 = 0.0142 ! ! D38 D(12,11,13,19) -14.1952 D2E/DX2 = 0.0136 ! ! D39 D(12,11,13,20) 104.9172 D2E/DX2 = 0.0125 ! ! D40 D(12,11,13,21) -137.3559 D2E/DX2 = 0.012 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:29:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967708 -2.324931 0.111449 2 6 0 -2.806065 -1.250699 -0.233661 3 6 0 -2.288649 0.049490 -0.266636 4 6 0 -0.930735 0.309253 0.034406 5 6 0 -0.098004 -0.789908 0.374111 6 6 0 -0.618298 -2.093265 0.411811 7 6 0 -0.411911 1.709386 0.032850 8 8 0 -1.387134 2.620895 -0.241765 9 8 0 0.738941 2.056693 0.253345 10 8 0 1.221864 -0.619979 0.745621 11 6 0 2.154781 -0.277351 -0.234703 12 8 0 1.906575 -0.313370 -1.415160 13 6 0 3.452274 0.112455 0.419828 14 1 0 -2.364392 -3.351187 0.143820 15 1 0 -3.864783 -1.426930 -0.474753 16 1 0 -2.935612 0.897848 -0.527112 17 1 0 0.058852 -2.915864 0.682407 18 1 0 -0.931584 3.490487 -0.222632 19 1 0 4.259503 0.129839 -0.332622 20 1 0 3.319667 1.127507 0.845413 21 1 0 3.702266 -0.572181 1.252425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405674 0.000000 3 C 2.425660 1.399749 0.000000 4 C 2.831991 2.454012 1.414933 0.000000 5 C 2.433327 2.813416 2.431887 1.420210 0.000000 6 C 1.401710 2.431640 2.800314 2.451967 1.403876 7 C 4.324627 3.816426 2.523310 1.493169 2.541942 8 O 4.992297 4.123430 2.724972 2.372396 3.697937 9 O 5.152156 4.872687 3.669543 2.426787 2.969545 10 O 3.671840 4.192972 3.714371 2.450098 1.381646 11 C 4.615985 5.055432 4.455549 3.152290 2.389227 12 O 4.624606 4.948081 4.364709 3.246418 2.728904 13 C 5.950811 6.438326 5.782161 4.404321 3.663444 14 H 1.100730 2.179361 3.426195 3.932705 3.427784 15 H 2.179205 1.100030 2.169637 3.447058 3.913437 16 H 3.425041 2.172360 1.098235 2.163626 3.422388 17 H 2.186810 3.437980 3.899329 3.435195 2.153913 18 H 5.916439 5.098298 3.699192 3.191602 4.401448 19 H 6.708297 7.199857 6.548978 5.206291 4.509243 20 H 6.357229 6.659193 5.818245 4.403769 3.947034 21 H 6.043390 6.710232 6.211690 4.870852 3.906519 6 7 8 9 10 6 C 0.000000 7 C 3.827057 0.000000 8 O 4.820952 1.362835 0.000000 9 O 4.369137 1.222170 2.254695 0.000000 10 O 2.380798 2.933122 4.276104 2.764077 0.000000 11 C 3.377202 3.256781 4.576575 2.773185 1.395981 12 O 3.588988 3.400538 4.564569 3.124816 2.287315 13 C 4.629776 4.199032 5.490887 3.342148 2.370090 14 H 2.168647 5.425302 6.063784 6.236011 4.547846 15 H 3.430693 4.692170 4.751622 5.818936 5.292869 16 H 3.898496 2.709468 2.334117 3.931205 4.605242 17 H 1.099284 4.694303 5.796609 5.037156 2.574429 18 H 5.628406 1.872872 0.981877 2.252326 4.740336 19 H 5.411961 4.944760 6.172368 4.055920 3.309394 20 H 5.105776 3.863097 5.056296 2.806078 2.732112 21 H 4.656996 4.859976 6.191150 4.085393 2.532100 11 12 13 14 15 11 C 0.000000 12 O 1.206806 0.000000 13 C 1.504609 2.436737 0.000000 14 H 5.478565 5.468081 6.775441 0.000000 15 H 6.133050 5.952559 7.530557 2.517254 0.000000 16 H 5.232465 5.069759 6.505276 4.339440 2.504134 17 H 3.492243 3.819273 4.555763 2.520257 4.353258 18 H 4.870565 4.893526 5.571540 6.999695 5.731336 19 H 2.145984 2.627659 1.103677 7.498035 8.273316 20 H 2.120669 3.030370 1.108620 7.270451 7.738494 21 H 2.166376 3.226065 1.106544 6.764335 7.808583 16 17 18 19 20 16 H 0.000000 17 H 4.997414 0.000000 18 H 3.290990 6.545334 0.000000 19 H 7.238601 5.286972 6.184937 0.000000 20 H 6.408204 5.196954 4.979712 1.807319 0.000000 21 H 7.027742 4.369467 6.336690 1.820912 1.789128 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439088 -1.827036 -0.048906 2 6 0 3.020241 -0.572920 0.206774 3 6 0 2.223414 0.577682 0.184851 4 6 0 0.835947 0.507256 -0.083495 5 6 0 0.266015 -0.769508 -0.332583 6 6 0 1.066262 -1.922840 -0.315297 7 6 0 0.014529 1.752795 -0.142299 8 8 0 0.764256 2.874951 0.047428 9 8 0 -1.189359 1.818926 -0.342254 10 8 0 -1.065580 -0.923152 -0.667536 11 6 0 -2.031141 -0.738158 0.323540 12 8 0 -1.756681 -0.644254 1.494964 13 6 0 -3.396486 -0.690514 -0.306865 14 1 0 3.056488 -2.738241 -0.037531 15 1 0 4.096195 -0.492039 0.420892 16 1 0 2.667397 1.563963 0.375245 17 1 0 0.586852 -2.891463 -0.516193 18 1 0 0.123825 3.617397 -0.004581 19 1 0 -4.170942 -0.807821 0.470669 20 1 0 -3.505390 0.299997 -0.792732 21 1 0 -3.502722 -1.464110 -1.090896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347921 0.7429805 0.4961728 Leave Link 202 at Tue Nov 11 01:29:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.8342870345 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2049 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7602 GePol: Maximum number of vertices in a tessera = 9 GePol: Cavity surface area = 202.146 Ang**2 GePol: Cavity volume = 202.734 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 534 Leave Link 301 at Tue Nov 11 01:29:28 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.69797086179 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:30:29 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:30:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the checkpoint file: test698.chk Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Nov 11 01:30:30 2003, MaxMem= 12582912 cpu: 0.7 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13970D-09 Emax= 0.70533D-09 E= -648.289495357697 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.289495357697 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 7.86D-04 BMatP= 7.86D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 GapD= 0.147 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.54D-04 MaxDP=2.20D-02 OVMax= 2.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.51D-04 CP: 1.00D+00 QIter: Polarization charges converged after 35 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14622D-09 Emax= 0.70684D-09 E= -648.289748816521 Delta-E= -0.000253458824 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.289748816521 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 7.86D-04 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: 0.648D+00 0.352D+00 Coeff-En: 0.455D+00 0.545D+00 Coeff: 0.487D+00 0.513D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=1.45D-02 DE=-2.53D-04 OVMax= 2.10D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-04 CP: 1.00D+00 7.69D-01 QIter: Polarization charges converged after 35 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.99842D-10 Emax= 0.46194D-09 E= -648.290393180217 Delta-E= -0.000644363696 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.290393180217 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 7.86D-04 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.190D+00 0.400D+00 0.410D+00 Coeff-En: 0.000D+00 0.418D+00 0.582D+00 Coeff: 0.339D-01 0.415D+00 0.552D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=8.03D-03 DE=-6.44D-04 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 8.26D-01 5.43D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.29682D-09 Emax= 0.86912D-09 E= -648.291357672430 Delta-E= -0.000964492213 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291357672430 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 7.86D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.546D-01 0.229D+00 0.346D+00 0.370D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: 0.540D-01 0.227D+00 0.344D+00 0.375D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=2.68D-03 DE=-9.64D-04 OVMax= 4.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 8.36D-01 6.29D-01 4.49D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15734D-09 Emax= 0.94985D-09 E= -648.291529321315 Delta-E= -0.000171648885 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291529321315 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.168D-01 0.112D+00 0.193D+00 0.272D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-02 0.993D+00 Coeff: 0.168D-01 0.112D+00 0.193D+00 0.271D+00 0.407D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=7.02D-04 DE=-1.72D-04 OVMax= 1.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 8.37D-01 6.34D-01 5.06D-01 5.21D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18181D-09 Emax= 0.78068D-09 E= -648.291541808876 Delta-E= -0.000012487561 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291541808876 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03 0.275D-01 0.510D-01 0.965D-01 0.225D+00 0.599D+00 Coeff: 0.672D-03 0.275D-01 0.510D-01 0.965D-01 0.225D+00 0.599D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.35D-04 DE=-1.25D-05 OVMax= 2.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 8.38D-01 6.34D-01 5.12D-01 5.75D-01 CP: 7.07D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12446D-09 Emax= 0.50780D-09 E= -648.291542369399 Delta-E= -0.000000560522 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291542369399 IErMin= 7 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-03 0.101D-01 0.185D-01 0.431D-01 0.117D+00 0.392D+00 Coeff-Com: 0.420D+00 Coeff: -0.606D-03 0.101D-01 0.185D-01 0.431D-01 0.117D+00 0.392D+00 Coeff: 0.420D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=7.52D-05 DE=-5.61D-07 OVMax= 9.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 8.38D-01 6.33D-01 5.12D-01 5.71D-01 CP: 7.32D-01 5.37D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18180D-09 Emax= 0.78046D-09 E= -648.291542453794 Delta-E= -0.000000084395 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291542453794 IErMin= 8 ErrMin= 7.09D-06 ErrMax= 7.09D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.300D-02 0.468D-02 0.140D-01 0.425D-01 0.164D+00 Coeff-Com: 0.293D+00 0.479D+00 Coeff: -0.341D-03 0.300D-02 0.468D-02 0.140D-01 0.425D-01 0.164D+00 Coeff: 0.293D+00 0.479D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=3.01D-05 DE=-8.44D-08 OVMax= 4.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.72D-01 CP: 7.36D-01 5.87D-01 5.27D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17798D-09 Emax= 0.80007D-09 E= -648.291542465376 Delta-E= -0.000000011583 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291542465376 IErMin= 9 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.866D-03 0.104D-02 0.496D-02 0.169D-01 0.718D-01 Coeff-Com: 0.163D+00 0.341D+00 0.401D+00 Coeff: -0.194D-03 0.866D-03 0.104D-02 0.496D-02 0.169D-01 0.718D-01 Coeff: 0.163D+00 0.341D+00 0.401D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=9.09D-06 DE=-1.16D-08 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.74D-01 CP: 7.36D-01 5.93D-01 5.96D-01 5.11D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22605D-09 Emax= 0.83207D-09 E= -648.291542467871 Delta-E= -0.000000002494 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291542467871 IErMin=10 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.167D-03 0.111D-03 0.111D-02 0.421D-02 0.194D-01 Coeff-Com: 0.523D-01 0.121D+00 0.217D+00 0.585D+00 Coeff: -0.571D-04 0.167D-03 0.111D-03 0.111D-02 0.421D-02 0.194D-01 Coeff: 0.523D-01 0.121D+00 0.217D+00 0.585D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=2.12D-06 DE=-2.49D-09 OVMax= 3.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.73D-01 CP: 7.37D-01 5.96D-01 5.96D-01 5.51D-01 7.30D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.35605D-09 Emax= 0.73260D-09 E= -648.291542467945 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291542467945 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04-0.439D-05-0.511D-04 0.116D-03 0.680D-03 0.370D-02 Coeff-Com: 0.134D-01 0.352D-01 0.894D-01 0.360D+00 0.497D+00 Coeff: -0.168D-04-0.439D-05-0.511D-04 0.116D-03 0.680D-03 0.370D-02 Coeff: 0.134D-01 0.352D-01 0.894D-01 0.360D+00 0.497D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.03D-06 DE=-7.37D-11 OVMax= 1.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 8.38D-01 6.33D-01 5.13D-01 5.74D-01 CP: 7.37D-01 5.97D-01 5.97D-01 5.62D-01 7.48D-01 CP: 6.21D-01 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21610D-09 Emax= 0.82264D-09 E= -648.291542467984 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291542467984 IErMin=12 ErrMin= 4.66D-08 ErrMax= 4.66D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05-0.202D-04-0.453D-04-0.371D-04 0.322D-04 0.521D-03 Coeff-Com: 0.343D-02 0.108D-01 0.338D-01 0.162D+00 0.281D+00 0.509D+00 Coeff: -0.487D-05-0.202D-04-0.453D-04-0.371D-04 0.322D-04 0.521D-03 Coeff: 0.343D-02 0.108D-01 0.338D-01 0.162D+00 0.281D+00 0.509D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.91D-09 MaxDP=2.19D-07 DE=-3.92D-11 OVMax= 3.78D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21140D-09 Emax= 0.88555D-09 Error on total polarization charges = 0.01995 SCF Done: E(RB-VWN5+P8) = -648.291542468 A.U. after 12 cycles Convg = 0.6914D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417727858454D+02 PE=-3.075660135821D+03 EE= 1.004761520473D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.273622 (a.u.) = -648.291542 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277257 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.25 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.23 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 8.96 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.45 0.001 -0.13 1.64 -1.03 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.06 0.005 -0.09 1.46 -0.97 4 C4 2.77 0.005 -0.03 0.65 -0.24 5 C5 2.81 0.000 0.00 0.61 -0.27 6 C6 9.77 0.004 -0.11 1.60 -0.90 7 C7 6.68 -0.023 0.02 1.19 -0.70 8 O8 11.78 0.054 -0.36 1.77 -1.28 9 O9 9.90 0.107 -1.33 1.91 -1.13 10 O10 5.54 0.048 -0.40 1.04 -0.56 11 C11 3.35 -0.011 -0.01 0.76 -0.30 12 O12 14.89 0.158 -3.00 2.32 -1.54 13 C13 14.81 -0.018 -0.03 2.17 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.53 -0.044 -0.44 0.92 -0.82 16 H16 4.54 -0.034 -0.22 0.78 -0.58 17 H17 6.07 -0.046 -0.38 0.92 -0.81 18 H18 6.46 -0.117 -2.13 1.16 -0.91 19 H19 5.49 -0.033 -0.12 0.93 -0.74 20 H20 3.96 -0.028 -0.07 0.88 -0.53 21 H21 5.31 -0.035 -0.24 0.93 -0.76 Added spheres: 42.95 0.025 -1.57 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291542468 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:35:16 2003, MaxMem= 12582912 cpu: 285.2 (Enter /mf/frisch/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83553 -18.82733 -18.78213 -18.77877 -10.04920 Alpha occ. eigenvalues -- -10.04916 -9.99603 -9.94685 -9.93736 -9.93687 Alpha occ. eigenvalues -- -9.93241 -9.93020 -9.92265 -1.01773 -1.00764 Alpha occ. eigenvalues -- -0.93977 -0.92162 -0.78970 -0.70633 -0.70224 Alpha occ. eigenvalues -- -0.66328 -0.60671 -0.57443 -0.56017 -0.50890 Alpha occ. eigenvalues -- -0.47451 -0.44454 -0.44278 -0.43894 -0.43408 Alpha occ. eigenvalues -- -0.41985 -0.41121 -0.40168 -0.39480 -0.36874 Alpha occ. eigenvalues -- -0.36129 -0.35712 -0.34441 -0.33729 -0.33106 Alpha occ. eigenvalues -- -0.32252 -0.29037 -0.28201 -0.25189 -0.24900 Alpha occ. eigenvalues -- -0.24298 -0.23463 Alpha virt. eigenvalues -- -0.09396 -0.05738 -0.03911 0.00154 0.04291 Alpha virt. eigenvalues -- 0.06123 0.06744 0.08939 0.09646 0.10452 Alpha virt. eigenvalues -- 0.11677 0.12519 0.13120 0.14359 0.17034 Alpha virt. eigenvalues -- 0.18846 0.19442 0.21344 0.23149 0.24744 Alpha virt. eigenvalues -- 0.25734 0.27105 0.28904 0.30876 0.31354 Alpha virt. eigenvalues -- 0.35509 0.36082 0.39013 0.40016 0.40430 Alpha virt. eigenvalues -- 0.41684 0.42817 0.43559 0.43838 0.45166 Alpha virt. eigenvalues -- 0.46590 0.47575 0.48281 0.49061 0.51449 Alpha virt. eigenvalues -- 0.51908 0.53141 0.54541 0.56247 0.56936 Alpha virt. eigenvalues -- 0.57867 0.58958 0.59570 0.61056 0.61288 Alpha virt. eigenvalues -- 0.61628 0.61972 0.62981 0.65602 0.65951 Alpha virt. eigenvalues -- 0.66658 0.67406 0.69517 0.71240 0.72710 Alpha virt. eigenvalues -- 0.74323 0.76401 0.78878 0.82606 0.83524 Alpha virt. eigenvalues -- 0.87529 0.88912 0.91893 0.93889 0.94993 Alpha virt. eigenvalues -- 1.00865 1.02761 1.03767 1.07164 1.10670 Alpha virt. eigenvalues -- 1.12994 1.13552 1.14602 1.15916 1.17802 Alpha virt. eigenvalues -- 1.19530 1.20683 1.21060 1.23999 1.25554 Alpha virt. eigenvalues -- 1.26442 1.28836 1.30937 1.33745 1.40721 Alpha virt. eigenvalues -- 1.43999 1.44599 1.47147 1.50133 1.52186 Alpha virt. eigenvalues -- 1.54804 1.56218 1.57473 1.58891 1.60184 Alpha virt. eigenvalues -- 1.61956 1.63352 1.63926 1.65886 1.67108 Alpha virt. eigenvalues -- 1.67403 1.69940 1.70462 1.71434 1.73187 Alpha virt. eigenvalues -- 1.73235 1.75800 1.77145 1.81304 1.81594 Alpha virt. eigenvalues -- 1.85147 1.86415 1.86769 1.89311 1.92668 Alpha virt. eigenvalues -- 1.92853 1.95379 1.98425 2.01814 2.02692 Alpha virt. eigenvalues -- 2.06534 2.07347 2.07635 2.13533 2.14195 Alpha virt. eigenvalues -- 2.17292 2.19723 2.20862 2.23004 2.23422 Alpha virt. eigenvalues -- 2.25898 2.29258 2.36587 2.38932 2.41570 Alpha virt. eigenvalues -- 2.42105 2.46779 2.49509 2.50742 2.54279 Alpha virt. eigenvalues -- 2.55242 2.56453 2.59633 2.62033 2.62328 Alpha virt. eigenvalues -- 2.64722 2.68571 2.71937 2.72328 2.77961 Alpha virt. eigenvalues -- 2.78916 2.81684 2.82812 2.84530 2.87238 Alpha virt. eigenvalues -- 2.90683 2.94798 2.99531 3.03739 3.06344 Alpha virt. eigenvalues -- 3.08784 3.11932 3.20247 3.30491 3.36601 Alpha virt. eigenvalues -- 3.45989 3.49927 3.52532 3.57765 3.68887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259650 0.163965 0.130805 -0.170692 0.155070 0.154506 2 C 0.163965 5.224950 0.196001 0.114339 -0.175927 0.126753 3 C 0.130805 0.196001 5.243533 0.169819 0.087331 -0.142161 4 C -0.170692 0.114339 0.169819 5.946148 0.154396 0.066315 5 C 0.155070 -0.175927 0.087331 0.154396 5.254915 0.245929 6 C 0.154506 0.126753 -0.142161 0.066315 0.245929 5.226334 7 C -0.002489 0.017724 -0.053992 0.107116 -0.095821 0.017751 8 O -0.000026 0.001255 0.012257 -0.161900 0.001312 0.000000 9 O -0.000039 -0.000006 0.003931 -0.114830 -0.001868 0.000744 10 O 0.006309 -0.000232 0.005094 -0.073574 0.316848 -0.055378 11 C 0.000200 0.000010 0.000288 -0.009303 -0.028417 -0.009607 12 O -0.000282 0.000071 -0.001006 0.005288 0.018703 -0.002105 13 C 0.000012 0.000000 0.000022 0.001805 0.006157 -0.001156 14 H 0.443526 -0.072056 0.014107 -0.001853 0.014888 -0.067244 15 H -0.075013 0.450103 -0.071434 0.015558 -0.001525 0.014047 16 H 0.014336 -0.066513 0.442696 -0.065437 0.015096 -0.001947 17 H -0.076965 0.014791 -0.002596 0.021378 -0.074792 0.445802 18 H 0.000006 -0.000020 -0.001301 0.020085 -0.000004 0.000003 19 H -0.000001 0.000000 -0.000001 -0.000073 -0.000106 0.000053 20 H 0.000000 0.000000 -0.000006 -0.000132 -0.000262 -0.000010 21 H 0.000004 0.000000 -0.000002 -0.000074 -0.000069 0.000123 7 8 9 10 11 12 1 C -0.002489 -0.000026 -0.000039 0.006309 0.000200 -0.000282 2 C 0.017724 0.001255 -0.000006 -0.000232 0.000010 0.000071 3 C -0.053992 0.012257 0.003931 0.005094 0.000288 -0.001006 4 C 0.107116 -0.161900 -0.114830 -0.073574 -0.009303 0.005288 5 C -0.095821 0.001312 -0.001868 0.316848 -0.028417 0.018703 6 C 0.017751 0.000000 0.000744 -0.055378 -0.009607 -0.002105 7 C 4.762096 0.453232 0.700543 -0.006395 0.000900 -0.000071 8 O 0.453232 7.612043 -0.075511 -0.000009 0.000117 -0.000002 9 O 0.700543 -0.075511 7.679043 -0.006750 0.028958 -0.003376 10 O -0.006395 -0.000009 -0.006750 7.951487 0.273279 -0.080344 11 C 0.000900 0.000117 0.028958 0.273279 4.566210 0.674856 12 O -0.000071 -0.000002 -0.003376 -0.080344 0.674856 7.678660 13 C -0.002389 -0.000013 -0.010375 -0.095954 0.387158 -0.074260 14 H 0.000024 0.000000 0.000000 -0.000092 -0.000013 0.000000 15 H -0.000193 -0.000020 0.000001 0.000005 0.000001 0.000000 16 H -0.022258 0.017246 0.000306 -0.000066 -0.000030 0.000001 17 H -0.000061 0.000001 0.000012 -0.000718 -0.000186 -0.000027 18 H -0.009370 0.302651 0.008105 0.000026 -0.000057 -0.000003 19 H 0.000090 0.000000 0.000079 0.004845 -0.002517 0.005532 20 H -0.000168 0.000022 0.011261 0.000444 0.005207 0.000190 21 H 0.000131 0.000000 0.000155 0.006784 0.000202 0.002537 13 14 15 16 17 18 1 C 0.000012 0.443526 -0.075013 0.014336 -0.076965 0.000006 2 C 0.000000 -0.072056 0.450103 -0.066513 0.014791 -0.000020 3 C 0.000022 0.014107 -0.071434 0.442696 -0.002596 -0.001301 4 C 0.001805 -0.001853 0.015558 -0.065437 0.021378 0.020085 5 C 0.006157 0.014888 -0.001525 0.015096 -0.074792 -0.000004 6 C -0.001156 -0.067244 0.014047 -0.001947 0.445802 0.000003 7 C -0.002389 0.000024 -0.000193 -0.022258 -0.000061 -0.009370 8 O -0.000013 0.000000 -0.000020 0.017246 0.000001 0.302651 9 O -0.010375 0.000000 0.000001 0.000306 0.000012 0.008105 10 O -0.095954 -0.000092 0.000005 -0.000066 -0.000718 0.000026 11 C 0.387158 -0.000013 0.000001 -0.000030 -0.000186 -0.000057 12 O -0.074260 0.000000 0.000000 0.000001 -0.000027 -0.000003 13 C 4.745539 0.000000 0.000000 0.000000 -0.000390 -0.000002 14 H 0.000000 0.647467 -0.011373 -0.000258 -0.012216 0.000000 15 H 0.000000 -0.011373 0.653422 -0.011820 -0.000215 -0.000002 16 H 0.000000 -0.000258 -0.011820 0.646252 0.000019 -0.000524 17 H -0.000390 -0.012216 -0.000215 0.000019 0.658996 0.000000 18 H -0.000002 0.000000 -0.000002 -0.000524 0.000000 0.461289 19 H 0.357875 0.000000 0.000000 0.000000 0.000006 0.000000 20 H 0.350222 0.000000 0.000000 0.000000 0.000011 0.000001 21 H 0.351395 0.000000 0.000000 0.000000 0.000083 0.000000 19 20 21 1 C -0.000001 0.000000 0.000004 2 C 0.000000 0.000000 0.000000 3 C -0.000001 -0.000006 -0.000002 4 C -0.000073 -0.000132 -0.000074 5 C -0.000106 -0.000262 -0.000069 6 C 0.000053 -0.000010 0.000123 7 C 0.000090 -0.000168 0.000131 8 O 0.000000 0.000022 0.000000 9 O 0.000079 0.011261 0.000155 10 O 0.004845 0.000444 0.006784 11 C -0.002517 0.005207 0.000202 12 O 0.005532 0.000190 0.002537 13 C 0.357875 0.350222 0.351395 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000006 0.000011 0.000083 18 H 0.000000 0.000001 0.000000 19 H 0.593236 -0.010263 -0.014710 20 H -0.010263 0.569629 -0.008359 21 H -0.014710 -0.008359 0.583833 Mulliken atomic charges: 1 1 C -0.002882 2 C 0.004792 3 C -0.033385 4 C -0.024378 5 C 0.108147 6 C -0.018751 7 C 0.133601 8 O -0.162657 9 O -0.220386 10 O -0.245613 11 C 0.112743 12 O -0.224361 13 C -0.015648 14 H 0.045094 15 H 0.038459 16 H 0.032902 17 H 0.027067 18 H 0.219116 19 H 0.065955 20 H 0.082214 21 H 0.077969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042213 2 C 0.043251 3 C -0.000483 4 C -0.024378 5 C 0.108147 6 C 0.008316 7 C 0.133601 8 O 0.056459 9 O -0.220386 10 O -0.245613 11 C 0.112743 12 O -0.224361 13 C 0.210490 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 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2263.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9571 Y= -0.1675 Z= -1.6857 Tot= 2.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1196 YY= -58.9366 ZZ= -80.2473 XY= -0.4149 XZ= 4.4430 YZ= 2.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6483 YY= 7.8312 ZZ= -13.4795 XY= -0.4149 XZ= 4.4430 YZ= 2.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8631 YYY= 39.8453 ZZZ= -5.8645 XYY= 1.7887 XXY= -16.6946 XXZ= -1.9892 XZZ= -3.0800 YZZ= 10.0104 YYZ= -1.5470 XYZ= -3.1927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.8969 YYYY= -737.6455 ZZZZ= -202.2896 XXXY= 11.5840 XXXZ= 33.4809 YYYX= -23.8407 YYYZ= 7.0817 ZZZX= 10.3379 ZZZY= 1.5111 XXYY= -432.8089 XXZZ= -341.1692 YYZZ= -201.8242 XXYZ= 7.0019 YYXZ= -1.5279 ZZXY= 4.3133 N-N= 7.808342870345D+02 E-N=-3.075660133671D+03 KE= 6.417727858454D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 11 01:35:18 2003, MaxMem= 12582912 cpu: 1.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:35:41 2003, MaxMem= 12582912 cpu: 23.2 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:35:41 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:36:11 2003, MaxMem= 12582912 cpu: 29.6 (Enter /mf/frisch/g03/l716.exe) Dipole = 7.69997160D-01-6.59057939D-02-6.63187206D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606874 -0.000785898 -0.000081702 2 6 -0.000731784 0.000130007 -0.000209853 3 6 -0.000280988 0.000748241 -0.000145432 4 6 0.001627716 0.000423742 0.000076070 5 6 -0.004003897 -0.001416090 -0.000981254 6 6 0.001827956 0.000085723 0.000367962 7 6 -0.010499171 0.002452887 -0.001771239 8 8 0.004715363 -0.005180548 0.001152126 9 8 0.005556990 0.000342336 0.000787943 10 8 0.004508540 0.001275491 -0.002862275 11 6 0.002519141 0.000069893 0.012995802 12 8 -0.002703938 -0.000357396 -0.007543441 13 6 -0.000945013 -0.000785837 -0.001674797 14 1 0.000077623 -0.000006316 0.000023104 15 1 -0.000071378 0.000027268 0.000053757 16 1 -0.000487848 -0.000311017 -0.000071758 17 1 -0.000142280 -0.000537067 0.000123603 18 1 -0.001005921 0.003662568 -0.000364481 19 1 0.000454332 0.000052420 0.000183521 20 1 0.000304278 0.000147434 0.000139754 21 1 -0.000112848 -0.000037840 -0.000197410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995802 RMS 0.002869342 Leave Link 716 at Tue Nov 11 01:36:11 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007940078 RMS 0.001513234 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00222 0.00783 0.01342 0.01735 0.01962 Eigenvalues --- 0.02070 0.02087 0.02120 0.02134 0.02144 Eigenvalues --- 0.02159 0.02166 0.02239 0.03891 0.04810 Eigenvalues --- 0.07278 0.07374 0.07704 0.14884 0.15875 Eigenvalues --- 0.15991 0.16000 0.16001 0.16001 0.16050 Eigenvalues --- 0.16587 0.20393 0.21998 0.22559 0.24140 Eigenvalues --- 0.24692 0.24890 0.25053 0.25589 0.26261 Eigenvalues --- 0.30911 0.32833 0.33334 0.33987 0.34196 Eigenvalues --- 0.34616 0.34928 0.34947 0.35016 0.36031 Eigenvalues --- 0.38423 0.41503 0.42969 0.44916 0.45757 Eigenvalues --- 0.46282 0.46904 0.49353 0.51368 0.52882 Eigenvalues --- 0.93625 0.956531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86798652D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05042979 RMS(Int)= 0.00069881 Iteration 2 RMS(Cart)= 0.00135760 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 0.00065 0.00000 0.00220 0.00220 2.65854 R2 2.64885 0.00091 0.00000 0.00326 0.00326 2.65211 R3 2.08008 -0.00002 0.00000 0.00036 0.00036 2.08044 R4 2.64514 0.00054 0.00000 0.00194 0.00194 2.64708 R5 2.07876 0.00005 0.00000 0.00072 0.00072 2.07948 R6 2.67384 0.00123 0.00000 0.00342 0.00342 2.67726 R7 2.07536 0.00006 0.00000 0.00100 0.00100 2.07637 R8 2.68381 0.00193 0.00000 0.00043 0.00043 2.68424 R9 2.82168 0.00076 0.00000 0.00344 0.00344 2.82512 R10 2.65294 0.00035 0.00000 0.00038 0.00038 2.65332 R11 2.61093 0.00418 0.00000 0.01664 0.01664 2.62758 R12 2.07734 0.00035 0.00000 0.00107 0.00107 2.07841 R13 2.57539 -0.00382 0.00000 -0.01136 -0.01136 2.56402 R14 2.30957 0.00547 0.00000 0.00573 0.00573 2.31530 R15 1.85548 0.00277 0.00000 0.00488 0.00488 1.86036 R16 2.63802 -0.00332 0.00000 -0.01454 -0.01454 2.62348 R17 2.28053 0.00794 0.00000 0.01078 0.01078 2.29132 R18 2.84330 -0.00108 0.00000 -0.00304 -0.00304 2.84026 R19 2.08565 0.00020 0.00000 0.00122 0.00122 2.08686 R20 2.09499 0.00016 0.00000 0.00103 0.00103 2.09602 R21 2.09107 -0.00015 0.00000 0.00022 0.00022 2.09128 A1 2.09493 0.00004 0.00000 -0.00073 -0.00073 2.09420 A2 2.09993 0.00006 0.00000 0.00109 0.00109 2.10103 A3 2.08832 -0.00011 0.00000 -0.00035 -0.00035 2.08796 A4 2.08883 0.00013 0.00000 0.00103 0.00103 2.08986 A5 2.10063 -0.00004 0.00000 -0.00002 -0.00002 2.10061 A6 2.09372 -0.00009 0.00000 -0.00101 -0.00101 2.09271 A7 2.11796 0.00024 0.00000 0.00103 0.00103 2.11899 A8 2.10059 -0.00073 0.00000 -0.00503 -0.00503 2.09557 A9 2.06462 0.00048 0.00000 0.00400 0.00400 2.06863 A10 2.06181 -0.00067 0.00000 -0.00452 -0.00452 2.05729 A11 2.10063 -0.00112 0.00000 -0.00255 -0.00255 2.09807 A12 2.12027 0.00179 0.00000 0.00701 0.00700 2.12727 A13 2.10324 0.00029 0.00000 0.00599 0.00600 2.10924 A14 2.12852 0.00173 0.00000 0.00113 0.00113 2.12965 A15 2.04992 -0.00202 0.00000 -0.00729 -0.00729 2.04263 A16 2.09956 -0.00004 0.00000 -0.00283 -0.00283 2.09674 A17 2.12008 -0.00044 0.00000 -0.00285 -0.00285 2.11723 A18 2.06354 0.00048 0.00000 0.00568 0.00567 2.06921 A19 1.95922 0.00013 0.00000 0.00089 0.00089 1.96011 A20 2.20616 -0.00150 0.00000 -0.00941 -0.00941 2.19674 A21 2.11778 0.00136 0.00000 0.00851 0.00850 2.12629 A22 1.83011 0.00487 0.00000 0.03285 0.03285 1.86296 A23 2.07118 0.00165 0.00000 0.00171 0.00171 2.07289 A24 2.14378 -0.00241 0.00000 -0.00608 -0.00608 2.13770 A25 1.91176 0.00237 0.00000 0.01189 0.01188 1.92364 A26 2.22763 0.00004 0.00000 -0.00583 -0.00583 2.22180 A27 1.91582 0.00065 0.00000 0.00207 0.00205 1.91788 A28 1.87660 0.00048 0.00000 0.01093 0.01092 1.88752 A29 1.94105 -0.00046 0.00000 -0.00341 -0.00341 1.93764 A30 1.91217 -0.00036 0.00000 -0.00454 -0.00456 1.90761 A31 1.93637 -0.00023 0.00000 -0.00302 -0.00302 1.93335 A32 1.88039 -0.00008 0.00000 -0.00173 -0.00173 1.87866 D1 -0.00750 0.00001 0.00000 -0.00202 -0.00201 -0.00951 D2 3.13681 0.00005 0.00000 0.00010 0.00011 3.13691 D3 3.13815 -0.00002 0.00000 -0.00523 -0.00522 3.13293 D4 -0.00073 0.00001 0.00000 -0.00311 -0.00311 -0.00383 D5 0.00354 -0.00001 0.00000 -0.00194 -0.00193 0.00161 D6 -3.13924 -0.00007 0.00000 -0.00386 -0.00385 3.14009 D7 3.14110 0.00003 0.00000 0.00125 0.00126 -3.14083 D8 -0.00168 -0.00003 0.00000 -0.00067 -0.00066 -0.00234 D9 0.00589 -0.00001 0.00000 0.00475 0.00475 0.01064 D10 -3.13319 0.00001 0.00000 0.00198 0.00199 -3.13120 D11 -3.13841 -0.00004 0.00000 0.00264 0.00264 -3.13576 D12 0.00570 -0.00002 0.00000 -0.00012 -0.00012 0.00558 D13 -0.00029 0.00000 0.00000 -0.00343 -0.00343 -0.00371 D14 -3.10913 0.00004 0.00000 -0.00127 -0.00128 -3.11041 D15 3.13884 -0.00002 0.00000 -0.00073 -0.00072 3.13812 D16 0.03000 0.00001 0.00000 0.00143 0.00143 0.03142 D17 -0.00374 0.00001 0.00000 -0.00058 -0.00059 -0.00432 D18 -3.08503 0.00018 0.00000 0.00296 0.00297 -3.08206 D19 3.10472 -0.00009 0.00000 -0.00296 -0.00296 3.10176 D20 0.02343 0.00008 0.00000 0.00059 0.00059 0.02402 D21 0.03072 -0.00007 0.00000 0.04723 0.04722 0.07794 D22 -3.11869 0.00019 0.00000 0.04505 0.04505 -3.07364 D23 -3.07701 0.00002 0.00000 0.04968 0.04968 -3.02732 D24 0.05677 0.00028 0.00000 0.04751 0.04752 0.10428 D25 0.00214 0.00000 0.00000 0.00324 0.00324 0.00538 D26 -3.13830 0.00006 0.00000 0.00511 0.00512 -3.13319 D27 3.08608 -0.00004 0.00000 0.00012 0.00012 3.08619 D28 -0.05436 0.00001 0.00000 0.00199 0.00199 -0.05237 D29 -1.27079 -0.00018 0.00000 -0.04220 -0.04219 -1.31298 D30 1.92935 -0.00008 0.00000 -0.03919 -0.03919 1.89015 D31 -3.13369 -0.00001 0.00000 -0.00136 -0.00137 -3.13506 D32 0.01527 -0.00024 0.00000 0.00077 0.00078 0.01605 D33 -0.19519 0.00109 0.00000 0.05778 0.05778 -0.13741 D34 2.95278 0.00148 0.00000 0.06197 0.06197 3.01475 D35 2.88708 -0.00034 0.00000 0.00117 0.00116 2.88824 D36 -1.31721 -0.00013 0.00000 0.00329 0.00330 -1.31390 D37 0.73752 -0.00019 0.00000 0.00589 0.00589 0.74341 D38 -0.24775 0.00008 0.00000 0.00561 0.00560 -0.24215 D39 1.83115 0.00030 0.00000 0.00774 0.00775 1.83890 D40 -2.39731 0.00024 0.00000 0.01034 0.01033 -2.38698 Item Value Threshold Converged? Maximum Force 0.007940 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.189263 0.001800 NO RMS Displacement 0.050307 0.001200 NO Predicted change in Energy=-4.023130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:36:22 2003, MaxMem= 12582912 cpu: 9.5 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947479 -2.320749 0.110894 2 6 0 -2.797969 -1.258468 -0.246068 3 6 0 -2.298827 0.049912 -0.280343 4 6 0 -0.944539 0.331744 0.025656 5 6 0 -0.102168 -0.757241 0.375184 6 6 0 -0.601860 -2.068636 0.419726 7 6 0 -0.449808 1.742485 0.019594 8 8 0 -1.445713 2.636521 -0.203658 9 8 0 0.708601 2.097693 0.201371 10 8 0 1.221499 -0.571933 0.758495 11 6 0 2.164063 -0.274684 -0.216470 12 8 0 1.907879 -0.306980 -1.401170 13 6 0 3.483524 0.058945 0.421285 14 1 0 -2.330732 -3.352097 0.149159 15 1 0 -3.852954 -1.449818 -0.493656 16 1 0 -2.960765 0.884779 -0.548897 17 1 0 0.081730 -2.882417 0.702805 18 1 0 -1.031737 3.529684 -0.196866 19 1 0 4.284091 0.038606 -0.339112 20 1 0 3.411568 1.079122 0.850601 21 1 0 3.711444 -0.638284 1.249912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406840 0.000000 3 C 2.428281 1.400777 0.000000 4 C 2.837054 2.457195 1.416743 0.000000 5 C 2.433019 2.811499 2.430334 1.420439 0.000000 6 C 1.403435 2.433629 2.803220 2.456532 1.404078 7 C 4.331423 3.819706 2.524606 1.494987 2.548711 8 O 4.992518 4.123267 2.724744 2.369759 3.695645 9 O 5.156121 4.874428 3.670161 2.425350 2.972912 10 O 3.676978 4.199596 3.722711 2.458741 1.390454 11 C 4.604164 5.058702 4.475134 3.176443 2.391384 12 O 4.604931 4.938076 4.368066 3.252706 2.720011 13 C 5.937599 6.452758 5.824770 4.454064 3.677699 14 H 1.100920 2.181238 3.429163 3.937953 3.427953 15 H 2.180559 1.100412 2.170254 3.450003 3.911897 16 H 3.426001 2.170648 1.098765 2.168207 3.423701 17 H 2.187125 3.439511 3.902843 3.441306 2.158130 18 H 5.929660 5.103762 3.704226 3.206858 4.423693 19 H 6.678437 7.200460 6.583190 5.249529 4.514738 20 H 6.389497 6.724981 5.911592 4.496085 3.993068 21 H 6.012609 6.707835 6.240084 4.911002 3.914452 6 7 8 9 10 6 C 0.000000 7 C 3.835084 0.000000 8 O 4.820706 1.356823 0.000000 9 O 4.373018 1.225205 2.257311 0.000000 10 O 2.383175 2.948859 4.281815 2.774951 0.000000 11 C 3.357579 3.310138 4.637431 2.814451 1.388286 12 O 3.566214 3.431846 4.620045 3.128716 2.281550 13 C 4.606187 4.297297 5.597484 3.450370 2.372440 14 H 2.170133 5.432258 6.063933 6.240231 4.551808 15 H 3.433193 4.694212 4.751534 5.820282 5.299872 16 H 3.901964 2.713622 2.341617 3.936789 4.617642 17 H 1.099848 4.705212 5.797709 5.044393 2.576919 18 H 5.648554 1.891977 0.984460 2.288661 4.776301 19 H 5.374832 5.043973 6.292707 4.161260 3.310131 20 H 5.118754 4.005103 5.208660 2.960577 2.744242 21 H 4.619492 4.949521 6.279608 4.195482 2.538842 11 12 13 14 15 11 C 0.000000 12 O 1.212513 0.000000 13 C 1.503003 2.436780 0.000000 14 H 5.459609 5.444454 6.746468 0.000000 15 H 6.136959 5.942799 7.545687 2.519730 0.000000 16 H 5.264857 5.084324 6.569026 4.339970 2.499879 17 H 3.461422 3.793996 4.505892 2.519344 4.354950 18 H 4.968575 4.981133 5.728501 7.011849 5.730862 19 H 2.146558 2.625600 1.104321 7.449239 8.273499 20 H 2.127839 3.041846 1.109167 7.287094 7.808703 21 H 2.162607 3.223483 1.106660 6.714487 7.805045 16 17 18 19 20 16 H 0.000000 17 H 5.001529 0.000000 18 H 3.292505 6.569950 0.000000 19 H 7.297119 5.222816 6.361280 0.000000 20 H 6.527097 5.177205 5.181255 1.805376 0.000000 21 H 7.076284 4.302358 6.477877 1.819643 1.788535 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352589 -1.919688 -0.050498 2 6 0 2.990187 -0.694542 0.217243 3 6 0 2.248714 0.493725 0.196882 4 6 0 0.858575 0.491977 -0.076373 5 6 0 0.234275 -0.757321 -0.335510 6 6 0 0.976624 -1.949062 -0.325247 7 6 0 0.100985 1.779647 -0.130684 8 8 0 0.910516 2.859671 0.007793 9 8 0 -1.108224 1.894831 -0.290915 10 8 0 -1.109035 -0.852470 -0.681668 11 6 0 -2.067687 -0.682357 0.307973 12 8 0 -1.781851 -0.592865 1.482909 13 6 0 -3.441598 -0.646886 -0.300408 14 1 0 2.926788 -2.858993 -0.045312 15 1 0 4.067875 -0.664999 0.437749 16 1 0 2.743174 1.454620 0.395569 17 1 0 0.456507 -2.894329 -0.538828 18 1 0 0.331793 3.654984 -0.033656 19 1 0 -4.204758 -0.773768 0.487635 20 1 0 -3.578309 0.340149 -0.787565 21 1 0 -3.550305 -1.423958 -1.080817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1216564 0.7413511 0.4921693 Leave Link 202 at Tue Nov 11 01:36:22 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0589123242 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2099 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7824 GePol: Maximum number of vertices in a tessera = 9 GePol: Cavity surface area = 202.577 Ang**2 GePol: Cavity volume = 203.897 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 462 Leave Link 301 at Tue Nov 11 01:36:24 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70964017950 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:37:24 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:37:24 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585887700617 Leave Link 401 at Tue Nov 11 01:37:28 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21282D-09 Emax= 0.93758D-09 E= -648.281781602392 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.281781602392 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 8.48D-03 BMatP= 8.48D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.06D-04 MaxDP=1.67D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.06D-04 CP: 9.99D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14682D-09 Emax= 0.70950D-09 E= -648.291555044837 Delta-E= -0.009773442446 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291555044837 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 8.48D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.540D-01 0.946D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.532D-01 0.947D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.54D-02 DE=-9.77D-03 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-04 CP: 9.98D-01 9.10D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13623D-09 Emax= 0.69558D-09 E= -648.290029493915 Delta-E= 0.001525550923 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291555044837 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 3.89D-04 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: -0.123D-02 0.715D+00 0.286D+00 Coeff-En: 0.000D+00 0.798D+00 0.202D+00 Coeff: -0.173D-03 0.786D+00 0.214D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=8.59D-03 DE= 1.53D-03 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.98D-01 9.47D-01 4.54D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17182D-09 Emax= 0.68781D-09 E= -648.291746486530 Delta-E= -0.001716992615 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291746486530 IErMin= 4 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: -0.512D-03 0.295D+00-0.626D-01 0.768D+00 Coeff-En: 0.000D+00 0.313D+00 0.000D+00 0.687D+00 Coeff: -0.508D-03 0.295D+00-0.621D-01 0.767D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=2.68D-03 DE=-1.72D-03 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 9.64D-01 2.83D-01 7.82D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12239D-09 Emax= 0.63796D-09 E= -648.291844486873 Delta-E= -0.000098000343 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291844486873 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.140D-03 0.158D+00-0.555D-01 0.511D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.139D-03 0.158D+00-0.554D-01 0.511D+00 0.387D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=3.38D-04 DE=-9.80D-05 OVMax= 3.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 9.99D-01 9.64D-01 2.84D-01 8.28D-01 4.75D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13200D-09 Emax= 0.69929D-09 E= -648.291846806185 Delta-E= -0.000002319312 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291846806185 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.766D-01-0.277D-01 0.253D+00 0.220D+00 0.478D+00 Coeff: -0.722D-04 0.766D-01-0.277D-01 0.253D+00 0.220D+00 0.478D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=9.84D-05 DE=-2.32D-06 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.99D-01 9.64D-01 2.85D-01 8.35D-01 4.92D-01 CP: 6.20D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17651D-09 Emax= 0.95009D-09 E= -648.291846851961 Delta-E= -0.000000045776 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291846851961 IErMin= 7 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 8.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.208D-01-0.780D-02 0.721D-01 0.771D-01 0.377D+00 Coeff-Com: 0.461D+00 Coeff: -0.219D-04 0.208D-01-0.780D-02 0.721D-01 0.771D-01 0.377D+00 Coeff: 0.461D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=4.39D-05 DE=-4.58D-08 OVMax= 5.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 9.99D-01 9.64D-01 2.85D-01 8.33D-01 4.91D-01 CP: 6.81D-01 5.70D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.73024D-10 Emax= 0.42647D-09 E= -648.291846874641 Delta-E= -0.000000022680 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291846874641 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-05 0.618D-02-0.243D-02 0.226D-01 0.291D-01 0.205D+00 Coeff-Com: 0.312D+00 0.428D+00 Coeff: -0.984D-05 0.618D-02-0.243D-02 0.226D-01 0.291D-01 0.205D+00 Coeff: 0.312D+00 0.428D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=7.49D-06 DE=-2.27D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 6.98D-01 5.76D-01 4.90D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14559D-09 Emax= 0.84306D-09 E= -648.291846877509 Delta-E= -0.000000002868 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291846877509 IErMin= 9 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-05 0.171D-02-0.719D-03 0.652D-02 0.929D-02 0.771D-01 Coeff-Com: 0.125D+00 0.219D+00 0.561D+00 Coeff: -0.455D-05 0.171D-02-0.719D-03 0.652D-02 0.929D-02 0.771D-01 Coeff: 0.125D+00 0.219D+00 0.561D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=2.82D-06 DE=-2.87D-09 OVMax= 4.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 7.02D-01 5.76D-01 5.18D-01 6.58D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14485D-09 Emax= 0.56150D-09 E= -648.291846877509 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291846877509 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 8.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.509D-03-0.244D-03 0.206D-02 0.325D-02 0.304D-01 Coeff-Com: 0.523D-01 0.104D+00 0.380D+00 0.428D+00 Coeff: -0.183D-05 0.509D-03-0.244D-03 0.206D-02 0.325D-02 0.304D-01 Coeff: 0.523D-01 0.104D+00 0.380D+00 0.428D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.23D-06 DE= 4.55D-13 OVMax= 1.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 9.99D-01 9.64D-01 2.85D-01 8.32D-01 4.93D-01 CP: 7.01D-01 5.79D-01 5.20D-01 7.11D-01 5.34D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19029D-09 Emax= 0.75813D-09 E= -648.291846877492 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291846877509 IErMin=11 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-06 0.981D-04-0.598D-04 0.440D-03 0.811D-03 0.869D-02 Coeff-Com: 0.160D-01 0.351D-01 0.154D+00 0.237D+00 0.548D+00 Coeff: -0.514D-06 0.981D-04-0.598D-04 0.440D-03 0.811D-03 0.869D-02 Coeff: 0.160D-01 0.351D-01 0.154D+00 0.237D+00 0.548D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=2.06D-07 DE= 1.73D-11 OVMax= 4.45D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14352D-09 Emax= 0.60905D-09 Error on total polarization charges = 0.01983 SCF Done: E(RB-VWN5+P8) = -648.291846877 A.U. after 11 cycles Convg = 0.6334D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417169287061D+02 PE=-3.072132667617D+03 EE= 1.003064979709D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.273009 (a.u.) = -648.291847 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277322 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.82 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.43 0.001 -0.13 1.65 -1.03 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.68 0.005 -0.04 0.65 -0.24 5 C5 2.81 0.000 0.00 0.60 -0.27 6 C6 9.73 0.003 -0.11 1.60 -0.89 7 C7 6.55 -0.022 0.02 1.20 -0.72 8 O8 11.01 0.046 -0.31 1.75 -1.26 9 O9 10.12 0.111 -1.48 1.98 -1.15 10 O10 5.62 0.049 -0.41 1.04 -0.56 11 C11 3.03 -0.009 -0.01 0.77 -0.28 12 O12 13.94 0.154 -3.06 2.32 -1.52 13 C13 14.60 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.58 -0.034 -0.22 0.79 -0.58 17 H17 6.06 -0.047 -0.39 0.92 -0.80 18 H18 6.62 -0.121 -2.25 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.45 0.036 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291846877 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:41:51 2003, MaxMem= 12582912 cpu: 262.4 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:42:14 2003, MaxMem= 12582912 cpu: 22.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:42:14 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:42:43 2003, MaxMem= 12582912 cpu: 29.3 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.13209129D-01-9.67955095D-02-7.00008423D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069308 0.000215406 0.000035249 2 6 0.000089197 -0.000155723 0.000092587 3 6 0.000122062 -0.000003283 -0.000124756 4 6 -0.000543754 -0.000140964 0.000037349 5 6 0.000699827 -0.000426197 -0.000208445 6 6 0.000074786 0.000524738 -0.000066665 7 6 -0.002516682 0.001812943 0.000269603 8 8 0.001412720 -0.001624798 0.000077174 9 8 0.001348901 -0.000159111 -0.000059977 10 8 0.000402270 0.000599182 -0.001146292 11 6 -0.000709913 -0.000309333 0.002378269 12 8 -0.000147849 -0.000143193 -0.001147795 13 6 -0.000168639 -0.000071722 -0.000481484 14 1 0.000093141 0.000139715 -0.000092253 15 1 0.000199375 0.000048770 0.000127983 16 1 0.000141058 -0.000250267 0.000083152 17 1 -0.000091168 0.000079680 -0.000038325 18 1 -0.000006192 -0.000103511 -0.000032445 19 1 -0.000242598 -0.000046185 0.000235861 20 1 -0.000054278 -0.000065204 0.000099874 21 1 -0.000032957 0.000079056 -0.000038665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516682 RMS 0.000663028 Leave Link 716 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002178783 RMS 0.000407115 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.57D-01 RLast= 1.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00211 0.00784 0.01349 0.01740 0.02006 Eigenvalues --- 0.02079 0.02099 0.02120 0.02136 0.02144 Eigenvalues --- 0.02165 0.02173 0.02242 0.03954 0.04884 Eigenvalues --- 0.07279 0.07394 0.07636 0.14334 0.15886 Eigenvalues --- 0.15991 0.16000 0.16001 0.16003 0.16077 Eigenvalues --- 0.16612 0.20013 0.21998 0.22521 0.24069 Eigenvalues --- 0.24695 0.24885 0.25181 0.25790 0.26249 Eigenvalues --- 0.31049 0.32804 0.33203 0.33999 0.34249 Eigenvalues --- 0.34613 0.34930 0.34947 0.35018 0.36009 Eigenvalues --- 0.37486 0.41490 0.42675 0.44627 0.45753 Eigenvalues --- 0.46287 0.48067 0.50061 0.51725 0.52567 Eigenvalues --- 0.91301 0.952871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64757387D-03. Quartic linear search produced a step of 0.91413. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.11297893 RMS(Int)= 0.00756250 Iteration 2 RMS(Cart)= 0.01278388 RMS(Int)= 0.00010076 Iteration 3 RMS(Cart)= 0.00017554 RMS(Int)= 0.00002947 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65854 -0.00039 0.00201 -0.00184 0.00016 2.65870 R2 2.65211 -0.00025 0.00298 -0.00078 0.00220 2.65430 R3 2.08044 -0.00017 0.00033 -0.00075 -0.00042 2.08002 R4 2.64708 -0.00020 0.00178 -0.00053 0.00123 2.64832 R5 2.07948 -0.00023 0.00066 -0.00099 -0.00033 2.07915 R6 2.67726 -0.00032 0.00313 -0.00277 0.00036 2.67762 R7 2.07637 -0.00029 0.00092 -0.00122 -0.00030 2.07606 R8 2.68424 -0.00032 0.00040 -0.00412 -0.00371 2.68053 R9 2.82512 0.00001 0.00314 0.00060 0.00374 2.82885 R10 2.65332 -0.00069 0.00035 -0.00359 -0.00323 2.65009 R11 2.62758 -0.00092 0.01521 -0.00273 0.01248 2.64006 R12 2.07841 -0.00013 0.00098 -0.00108 -0.00011 2.07830 R13 2.56402 -0.00218 -0.01039 0.00006 -0.01032 2.55370 R14 2.31530 0.00122 0.00524 -0.00213 0.00311 2.31842 R15 1.86036 -0.00010 0.00446 -0.00229 0.00218 1.86254 R16 2.62348 -0.00180 -0.01329 -0.00665 -0.01994 2.60354 R17 2.29132 0.00115 0.00986 -0.00134 0.00852 2.29984 R18 2.84026 -0.00053 -0.00277 0.00102 -0.00176 2.83851 R19 2.08686 -0.00034 0.00111 -0.00184 -0.00073 2.08613 R20 2.09602 -0.00002 0.00094 -0.00067 0.00028 2.09630 R21 2.09128 -0.00008 0.00020 0.00011 0.00031 2.09160 A1 2.09420 0.00002 -0.00067 0.00102 0.00033 2.09453 A2 2.10103 0.00000 0.00100 -0.00088 0.00012 2.10115 A3 2.08796 -0.00002 -0.00032 -0.00014 -0.00046 2.08750 A4 2.08986 -0.00002 0.00094 0.00058 0.00150 2.09136 A5 2.10061 0.00001 -0.00002 -0.00085 -0.00086 2.09975 A6 2.09271 0.00001 -0.00093 0.00027 -0.00065 2.09206 A7 2.11899 -0.00010 0.00094 -0.00318 -0.00225 2.11674 A8 2.09557 0.00000 -0.00459 0.00242 -0.00218 2.09339 A9 2.06863 0.00009 0.00366 0.00075 0.00440 2.07302 A10 2.05729 0.00003 -0.00413 0.00275 -0.00143 2.05587 A11 2.09807 0.00055 -0.00234 0.00647 0.00406 2.10213 A12 2.12727 -0.00057 0.00640 -0.00850 -0.00217 2.12510 A13 2.10924 0.00007 0.00548 0.00086 0.00633 2.11557 A14 2.12965 -0.00028 0.00103 -0.01800 -0.01700 2.11265 A15 2.04263 0.00020 -0.00667 0.01660 0.00989 2.05252 A16 2.09674 0.00000 -0.00259 -0.00203 -0.00461 2.09212 A17 2.11723 -0.00002 -0.00260 -0.00010 -0.00271 2.11452 A18 2.06921 0.00002 0.00519 0.00212 0.00730 2.07651 A19 1.96011 -0.00019 0.00081 -0.00341 -0.00264 1.95747 A20 2.19674 -0.00050 -0.00860 0.00170 -0.00695 2.18979 A21 2.12629 0.00069 0.00777 0.00188 0.00961 2.13590 A22 1.86296 -0.00006 0.03002 -0.00910 0.02093 1.88388 A23 2.07289 -0.00013 0.00156 -0.01253 -0.01097 2.06193 A24 2.13770 0.00021 -0.00556 0.00420 -0.00137 2.13633 A25 1.92364 -0.00026 0.01086 -0.00322 0.00763 1.93127 A26 2.22180 0.00005 -0.00533 -0.00090 -0.00624 2.21556 A27 1.91788 0.00003 0.00188 -0.00171 0.00014 1.91801 A28 1.88752 -0.00002 0.00998 0.00144 0.01141 1.89893 A29 1.93764 -0.00002 -0.00312 -0.00056 -0.00368 1.93396 A30 1.90761 0.00008 -0.00417 0.00365 -0.00057 1.90705 A31 1.93335 0.00000 -0.00276 -0.00093 -0.00370 1.92965 A32 1.87866 -0.00006 -0.00158 -0.00172 -0.00329 1.87537 D1 -0.00951 0.00003 -0.00184 0.00496 0.00314 -0.00637 D2 3.13691 0.00003 0.00010 0.00447 0.00459 3.14150 D3 3.13293 0.00005 -0.00477 0.00209 -0.00268 3.13024 D4 -0.00383 0.00005 -0.00284 0.00160 -0.00124 -0.00507 D5 0.00161 -0.00002 -0.00177 -0.00699 -0.00878 -0.00717 D6 3.14009 -0.00002 -0.00352 -0.01032 -0.01387 3.12622 D7 -3.14083 -0.00004 0.00115 -0.00415 -0.00300 3.13936 D8 -0.00234 -0.00004 -0.00061 -0.00747 -0.00808 -0.01043 D9 0.01064 -0.00005 0.00434 0.00458 0.00893 0.01957 D10 -3.13120 0.00000 0.00182 -0.00165 0.00018 -3.13102 D11 -3.13576 -0.00004 0.00242 0.00506 0.00749 -3.12827 D12 0.00558 0.00000 -0.00011 -0.00117 -0.00126 0.00432 D13 -0.00371 0.00004 -0.00313 -0.01174 -0.01488 -0.01859 D14 -3.11041 0.00001 -0.00117 -0.03464 -0.03587 3.13690 D15 3.13812 0.00000 -0.00066 -0.00560 -0.00622 3.13190 D16 0.03142 -0.00003 0.00130 -0.02850 -0.02721 0.00421 D17 -0.00432 -0.00003 -0.00054 0.00964 0.00913 0.00481 D18 -3.08206 0.00006 0.00271 0.01952 0.02219 -3.05987 D19 3.10176 0.00003 -0.00271 0.03327 0.03055 3.13230 D20 0.02402 0.00011 0.00054 0.04315 0.04360 0.06763 D21 0.07794 -0.00023 0.04316 0.16279 0.20600 0.28394 D22 -3.07364 0.00022 0.04119 0.18262 0.22379 -2.84984 D23 -3.02732 -0.00028 0.04542 0.13871 0.18414 -2.84319 D24 0.10428 0.00017 0.04344 0.15853 0.20193 0.30621 D25 0.00538 0.00002 0.00296 -0.00047 0.00250 0.00789 D26 -3.13319 0.00002 0.00468 0.00277 0.00750 -3.12569 D27 3.08619 -0.00008 0.00011 -0.01107 -0.01107 3.07512 D28 -0.05237 -0.00008 0.00182 -0.00783 -0.00608 -0.05845 D29 -1.31298 -0.00030 -0.03857 -0.17464 -0.21317 -1.52615 D30 1.89015 -0.00022 -0.03583 -0.16462 -0.20049 1.68967 D31 -3.13506 0.00024 -0.00125 0.02705 0.02585 -3.10921 D32 0.01605 -0.00018 0.00071 0.00814 0.00880 0.02485 D33 -0.13741 -0.00016 0.05282 0.04063 0.09346 -0.04396 D34 3.01475 -0.00013 0.05665 0.03305 0.08969 3.10444 D35 2.88824 -0.00003 0.00106 0.03633 0.03738 2.92562 D36 -1.31390 0.00006 0.00302 0.04062 0.04366 -1.27025 D37 0.74341 -0.00003 0.00539 0.03908 0.04446 0.78787 D38 -0.24215 0.00000 0.00512 0.02825 0.03336 -0.20879 D39 1.83890 0.00010 0.00708 0.03254 0.03964 1.87853 D40 -2.38698 0.00000 0.00945 0.03100 0.04044 -2.34654 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.480317 0.001800 NO RMS Displacement 0.118030 0.001200 NO Predicted change in Energy=-2.835166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893463 -2.304004 0.082733 2 6 0 -2.776735 -1.267551 -0.270861 3 6 0 -2.323387 0.058386 -0.290168 4 6 0 -0.978469 0.380631 0.018143 5 6 0 -0.107794 -0.682265 0.370638 6 6 0 -0.559107 -2.009508 0.407784 7 6 0 -0.512771 1.802951 -0.014063 8 8 0 -1.543411 2.676955 -0.005457 9 8 0 0.657879 2.167980 -0.052801 10 8 0 1.204225 -0.433014 0.780827 11 6 0 2.180717 -0.339143 -0.186545 12 8 0 1.946241 -0.509418 -1.368564 13 6 0 3.511070 -0.018688 0.432885 14 1 0 -2.242499 -3.347508 0.111278 15 1 0 -3.822929 -1.492657 -0.526455 16 1 0 -3.014057 0.870220 -0.556320 17 1 0 0.143614 -2.803190 0.700688 18 1 0 -1.169747 3.587470 -0.058070 19 1 0 4.315563 -0.163585 -0.309048 20 1 0 3.505318 1.039878 0.764517 21 1 0 3.689593 -0.645754 1.327300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406924 0.000000 3 C 2.429975 1.401429 0.000000 4 C 2.837015 2.456376 1.416934 0.000000 5 C 2.429308 2.806657 2.427773 1.418477 0.000000 6 C 1.404597 2.434940 2.806422 2.457733 1.402368 7 C 4.333908 3.823540 2.529441 1.496966 2.547215 8 O 4.994024 4.141335 2.747058 2.364914 3.672439 9 O 5.150374 4.862817 3.659874 2.424311 2.981519 10 O 3.685595 4.201254 3.719214 2.451094 1.397060 11 C 4.531239 5.044341 4.522800 3.246603 2.380225 12 O 4.479969 4.907771 4.440165 3.356944 2.696991 13 C 5.878287 6.449140 5.879595 4.526305 3.679727 14 H 1.100700 2.181206 3.430424 3.937698 3.424580 15 H 2.179962 1.100238 2.170298 3.449166 3.906884 16 H 3.426342 2.169763 1.098606 2.171018 3.422838 17 H 2.186489 3.439554 3.905958 3.444076 2.161125 18 H 5.937428 5.118487 3.720106 3.213442 4.420653 19 H 6.579277 7.177805 6.642687 5.331979 4.505229 20 H 6.386956 6.772032 6.004123 4.593041 4.021878 21 H 5.955607 6.689854 6.266415 4.955620 3.916208 6 7 8 9 10 6 C 0.000000 7 C 3.836006 0.000000 8 O 4.806512 1.351361 0.000000 9 O 4.375454 1.226852 2.259862 0.000000 10 O 2.394542 2.929073 4.223702 2.785427 0.000000 11 C 3.263431 3.445750 4.795704 2.936425 1.377736 12 O 3.417960 3.637095 4.918202 3.249550 2.275150 13 C 4.531042 4.439530 5.745121 3.627411 2.369444 14 H 2.170707 5.434602 6.066012 6.233756 4.563165 15 H 3.434017 4.699013 4.780513 5.805364 5.301331 16 H 3.905010 2.724052 2.393855 3.926935 4.613055 17 H 1.099792 4.707255 5.777256 5.054182 2.597894 18 H 5.649430 1.902120 0.985611 2.314130 4.743815 19 H 5.261529 5.221790 6.518314 4.345171 3.307695 20 H 5.093679 4.163353 5.363073 3.169942 2.732162 21 H 4.555962 5.045322 6.340424 4.360398 2.553615 11 12 13 14 15 11 C 0.000000 12 O 1.217022 0.000000 13 C 1.502074 2.436130 0.000000 14 H 5.357592 5.271644 6.654926 0.000000 15 H 6.122900 5.912633 7.541914 2.518915 0.000000 16 H 5.346491 5.212264 6.659277 4.339379 2.497670 17 H 3.317906 3.576683 4.377778 2.517384 4.353946 18 H 5.163372 5.311428 5.929204 7.019500 5.750343 19 H 2.145552 2.618370 1.103934 7.302207 8.249167 20 H 2.135600 3.062855 1.109313 7.260391 7.860251 21 H 2.159270 3.213340 1.106825 6.630830 7.784064 16 17 18 19 20 16 H 0.000000 17 H 5.004487 0.000000 18 H 3.321623 6.568194 0.000000 19 H 7.406296 5.039072 6.649965 0.000000 20 H 6.653994 5.106301 5.387310 1.804817 0.000000 21 H 7.126368 4.197755 6.591861 1.817130 1.786627 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114704 -2.115018 -0.065890 2 6 0 2.890760 -0.979574 0.230651 3 6 0 2.299324 0.290903 0.220873 4 6 0 0.920716 0.458503 -0.060290 5 6 0 0.160025 -0.701852 -0.355252 6 6 0 0.749150 -1.974450 -0.363201 7 6 0 0.307044 1.823902 -0.059859 8 8 0 1.238198 2.801140 -0.124167 9 8 0 -0.894563 2.064261 -0.000406 10 8 0 -1.180550 -0.606788 -0.736823 11 6 0 -2.137975 -0.583756 0.253613 12 8 0 -1.858380 -0.687931 1.433493 13 6 0 -3.509385 -0.426993 -0.338743 14 1 0 2.572142 -3.116149 -0.071322 15 1 0 3.960817 -1.084005 0.464312 16 1 0 2.905761 1.179782 0.442378 17 1 0 0.128158 -2.847474 -0.611673 18 1 0 0.771027 3.668321 -0.089846 19 1 0 -4.275814 -0.630751 0.429200 20 1 0 -3.624408 0.614338 -0.703402 21 1 0 -3.641508 -1.099516 -1.207833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0938454 0.7418857 0.4855880 Leave Link 202 at Tue Nov 11 01:42:44 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.5189801192 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2111 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7930 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 203.645 Ang**2 GePol: Cavity volume = 204.803 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 546 Leave Link 301 at Tue Nov 11 01:42:46 2003, MaxMem= 12582912 cpu: 1.3 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71862351853 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 01:43:48 2003, MaxMem= 12582912 cpu: 62.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:43:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.571899467520 Leave Link 401 at Tue Nov 11 01:43:52 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 42 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14885D-09 Emax= 0.74705D-09 E= -648.177385906240 DIIS: error= 1.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.177385906240 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 1.14D-02 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.73D-03 MaxDP=8.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-03 CP: 9.89D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14145D-09 Emax= 0.93272D-09 E= -647.977338984354 Delta-E= 0.200046921886 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -648.177385906240 IErMin= 1 ErrMin= 1.14D-02 ErrMax= 2.53D-02 EMaxC= 1.00D+00 BMatC= 3.45D-01 BMatP= 8.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D+00 0.188D+00 Coeff: 0.812D+00 0.188D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=6.77D-02 DE= 2.00D-01 OVMax= 1.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-03 CP: 9.94D-01 1.98D-01 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13826D-09 Emax= 0.77319D-09 E= -648.241955502618 Delta-E= -0.264616518264 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -648.241955502618 IErMin= 3 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D+00 BMatC= 6.13D-02 BMatP= 8.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-01 0.262D+00 0.660D+00 Coeff: 0.777D-01 0.262D+00 0.660D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=6.43D-02 DE=-2.65D-01 OVMax= 7.52D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.93D-04 CP: 9.89D-01 3.74D-01 6.46D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13367D-09 Emax= 0.85724D-09 E= -648.271239096570 Delta-E= -0.029283593952 Rises=F Damp=F DIIS: error= 7.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.271239096570 IErMin= 4 ErrMin= 7.61D-03 ErrMax= 7.61D-03 EMaxC= 1.00D+00 BMatC= 2.33D-02 BMatP= 6.13D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02 0.158D+00 0.479D+00 0.360D+00 Coeff: 0.259D-02 0.158D+00 0.479D+00 0.360D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=7.13D-04 MaxDP=2.94D-02 DE=-2.93D-02 OVMax= 4.69D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 9.92D-01 3.57D-01 7.24D-01 3.69D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19228D-09 Emax= 0.80919D-09 E= -648.290851448681 Delta-E= -0.019612352111 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.290851448681 IErMin= 5 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D+00 BMatC= 8.71D-04 BMatP= 2.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.741D-01 0.239D+00 0.223D+00 0.465D+00 Coeff: -0.716D-03 0.741D-01 0.239D+00 0.223D+00 0.465D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.73D-03 DE=-1.96D-02 OVMax= 9.72D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.93D-01 3.64D-01 7.21D-01 3.92D-01 6.45D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11285D-09 Emax= 0.90320D-09 E= -648.291455895036 Delta-E= -0.000604446356 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291455895036 IErMin= 6 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D+00 BMatC= 1.07D-04 BMatP= 8.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-04 0.262D-01 0.863D-01 0.956D-01 0.296D+00 0.496D+00 Coeff: 0.896D-04 0.262D-01 0.863D-01 0.956D-01 0.296D+00 0.496D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=2.20D-03 DE=-6.04D-04 OVMax= 3.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 9.92D-01 3.64D-01 7.21D-01 3.97D-01 6.50D-01 CP: 5.35D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21126D-09 Emax= 0.93257D-09 E= -648.291540801976 Delta-E= -0.000084906940 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291540801976 IErMin= 7 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D+00 BMatC= 1.34D-05 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03 0.963D-02 0.320D-01 0.417D-01 0.146D+00 0.315D+00 Coeff-Com: 0.455D+00 Coeff: 0.247D-03 0.963D-02 0.320D-01 0.417D-01 0.146D+00 0.315D+00 Coeff: 0.455D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=7.58D-04 DE=-8.49D-05 OVMax= 1.30D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 9.92D-01 3.64D-01 7.21D-01 3.98D-01 6.47D-01 CP: 5.74D-01 5.68D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15253D-09 Emax= 0.67344D-09 E= -648.291549745732 Delta-E= -0.000008943755 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291549745732 IErMin= 8 ErrMin= 9.25D-05 ErrMax= 9.25D-05 EMaxC= 1.00D+00 BMatC= 3.21D-06 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-04 0.257D-02 0.830D-02 0.146D-01 0.552D-01 0.145D+00 Coeff-Com: 0.337D+00 0.438D+00 Coeff: 0.582D-04 0.257D-02 0.830D-02 0.146D-01 0.552D-01 0.145D+00 Coeff: 0.337D+00 0.438D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.96D-06 MaxDP=3.33D-04 DE=-8.94D-06 OVMax= 6.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.55D-01 CP: 5.75D-01 6.43D-01 5.40D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13232D-09 Emax= 0.97914D-09 E= -648.291552079042 Delta-E= -0.000002333310 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291552079042 IErMin= 9 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D+00 BMatC= 3.22D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-06 0.396D-03 0.105D-02 0.414D-02 0.159D-01 0.518D-01 Coeff-Com: 0.158D+00 0.293D+00 0.476D+00 Coeff: -0.317D-06 0.396D-03 0.105D-02 0.414D-02 0.159D-01 0.518D-01 Coeff: 0.158D+00 0.293D+00 0.476D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.03D-04 DE=-2.33D-06 OVMax= 1.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.77D-01 6.48D-01 5.82D-01 5.82D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13372D-09 Emax= 0.69438D-09 E= -648.291552338505 Delta-E= -0.000000259464 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291552338505 IErMin=10 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-05 0.135D-03 0.245D-03 0.193D-02 0.722D-02 0.255D-01 Coeff-Com: 0.825D-01 0.163D+00 0.301D+00 0.418D+00 Coeff: -0.290D-05 0.135D-03 0.245D-03 0.193D-02 0.722D-02 0.255D-01 Coeff: 0.825D-01 0.163D+00 0.301D+00 0.418D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=3.51D-05 DE=-2.59D-07 OVMax= 8.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.44D-01 5.80D-01 5.70D-01 4.98D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10534D-09 Emax= 0.75823D-09 E= -648.291552356428 Delta-E= -0.000000017923 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291552356428 IErMin=11 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D+00 BMatC= 1.80D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-06 0.102D-04-0.716D-04 0.401D-03 0.135D-02 0.559D-02 Coeff-Com: 0.191D-01 0.411D-01 0.866D-01 0.248D+00 0.598D+00 Coeff: -0.466D-06 0.102D-04-0.716D-04 0.401D-03 0.135D-02 0.559D-02 Coeff: 0.191D-01 0.411D-01 0.866D-01 0.248D+00 0.598D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=9.06D-06 DE=-1.79D-08 OVMax= 1.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.80D-01 5.70D-01 CP: 6.50D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13384D-09 Emax= 0.78622D-09 E= -648.291552358305 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291552358305 IErMin=12 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D+00 BMatC= 1.42D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-07-0.971D-07-0.571D-04 0.141D-03 0.431D-03 0.202D-02 Coeff-Com: 0.710D-02 0.162D-01 0.364D-01 0.126D+00 0.352D+00 0.459D+00 Coeff: -0.686D-07-0.971D-07-0.571D-04 0.141D-03 0.431D-03 0.202D-02 Coeff: 0.710D-02 0.162D-01 0.364D-01 0.126D+00 0.352D+00 0.459D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=3.47D-06 DE=-1.88D-09 OVMax= 4.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.79D-01 5.73D-01 CP: 6.82D-01 5.81D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23140D-09 Emax= 0.91251D-09 E= -648.291552358468 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -648.291552358468 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-07 0.437D-06-0.132D-04 0.196D-04 0.423D-04 0.235D-03 Coeff-Com: 0.811D-03 0.214D-02 0.555D-02 0.256D-01 0.859D-01 0.261D+00 Coeff-Com: 0.619D+00 Coeff: 0.168D-07 0.437D-06-0.132D-04 0.196D-04 0.423D-04 0.235D-03 Coeff: 0.811D-03 0.214D-02 0.555D-02 0.256D-01 0.859D-01 0.261D+00 Coeff: 0.619D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.02D-06 DE=-1.64D-10 OVMax= 1.07D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.92D-01 3.64D-01 7.21D-01 3.99D-01 6.53D-01 CP: 5.78D-01 6.45D-01 5.81D-01 5.79D-01 5.74D-01 CP: 6.85D-01 6.21D-01 6.56D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17297D-09 Emax= 0.95083D-09 E= -648.291552358373 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -648.291552358468 IErMin=14 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D+00 BMatC= 1.12D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-07 0.241D-06-0.454D-05 0.346D-05 0.106D-05 0.226D-04 Coeff-Com: 0.735D-04 0.337D-03 0.123D-02 0.820D-02 0.302D-01 0.124D+00 Coeff-Com: 0.349D+00 0.487D+00 Coeff: 0.146D-07 0.241D-06-0.454D-05 0.346D-05 0.106D-05 0.226D-04 Coeff: 0.735D-04 0.337D-03 0.123D-02 0.820D-02 0.302D-01 0.124D+00 Coeff: 0.349D+00 0.487D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=2.48D-07 DE= 9.55D-11 OVMax= 3.72D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22307D-09 Emax= 0.84671D-09 Error on total polarization charges = 0.01973 SCF Done: E(RB-VWN5+P8) = -648.291552358 A.U. after 14 cycles Convg = 0.5767D-08 -V/T = 2.0103 S**2 = 0.0000 KE= 6.417099160812D+02 PE=-3.067062447158D+03 EE= 1.000541998599D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.271452 (a.u.) = -648.291552 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.276702 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -12.61 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.58 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.51 Total non electrostatic (kcal/mol) = 9.32 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.007 -0.12 1.65 -1.04 3 C3 9.01 0.005 -0.09 1.46 -0.95 4 C4 3.06 0.005 -0.04 0.67 -0.26 5 C5 2.70 0.000 -0.01 0.56 -0.26 6 C6 9.43 0.002 -0.12 1.58 -0.83 7 C7 6.71 -0.023 0.00 1.23 -0.75 8 O8 11.01 0.045 -0.31 1.76 -1.25 9 O9 9.99 0.110 -1.54 2.05 -1.18 10 O10 5.19 0.044 -0.37 1.02 -0.57 11 C11 2.50 -0.008 -0.02 0.80 -0.22 12 O12 14.24 0.160 -3.32 2.36 -1.52 13 C13 14.78 -0.019 -0.03 2.20 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.67 -0.035 -0.25 0.81 -0.60 17 H17 5.97 -0.047 -0.40 0.92 -0.79 18 H18 6.73 -0.123 -2.38 1.20 -0.93 19 H19 5.24 -0.033 -0.12 0.93 -0.73 20 H20 4.49 -0.032 -0.10 0.94 -0.60 21 H21 5.36 -0.035 -0.26 0.93 -0.76 Added spheres: 46.57 0.046 -2.07 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291552358 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:49:33 2003, MaxMem= 12582912 cpu: 339.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:49:56 2003, MaxMem= 12582912 cpu: 22.8 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:49:56 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 29.1 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.60979616D-01-9.57664055D-02-8.38145566D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315422 0.000575502 0.000049001 2 6 0.000475104 -0.000242432 0.000215055 3 6 0.000539799 0.000007807 0.000078364 4 6 -0.001450459 -0.000733104 0.000447712 5 6 0.002828755 0.001509722 0.000582982 6 6 -0.001244904 0.000003656 -0.000240660 7 6 0.002962475 0.000958541 -0.000354315 8 8 -0.001709886 0.000631266 -0.000103699 9 8 -0.001543538 -0.000856399 0.000548166 10 8 -0.003124845 -0.001233126 0.000768010 11 6 -0.000612614 -0.000466666 -0.005293898 12 8 0.001188512 0.000191855 0.002934907 13 6 0.000651300 0.000650633 0.000399211 14 1 0.000019192 0.000062733 -0.000121197 15 1 0.000081856 0.000036385 0.000113291 16 1 0.000186807 0.000245760 -0.000033544 17 1 0.000159254 0.000226840 -0.000034844 18 1 0.000807825 -0.001571152 -0.000071326 19 1 -0.000249704 0.000024552 -0.000011297 20 1 -0.000205923 -0.000066655 0.000032874 21 1 -0.000074429 0.000044282 0.000095208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293898 RMS 0.001180082 Leave Link 716 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003107269 RMS 0.000722829 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-1.04D+00 RLast= 5.37D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83314. Iteration 1 RMS(Cart)= 0.09870581 RMS(Int)= 0.00554925 Iteration 2 RMS(Cart)= 0.00816355 RMS(Int)= 0.00002759 Iteration 3 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65870 -0.00045 -0.00013 0.00000 -0.00013 2.65857 R2 2.65430 -0.00061 -0.00183 0.00000 -0.00183 2.65247 R3 2.08002 -0.00007 0.00035 0.00000 0.00035 2.08037 R4 2.64832 -0.00025 -0.00103 0.00000 -0.00103 2.64729 R5 2.07915 -0.00011 0.00027 0.00000 0.00027 2.07942 R6 2.67762 -0.00115 -0.00030 0.00000 -0.00030 2.67732 R7 2.07606 0.00007 0.00025 0.00000 0.00025 2.07631 R8 2.68053 -0.00112 0.00309 0.00000 0.00309 2.68362 R9 2.82885 -0.00064 -0.00312 0.00000 -0.00312 2.82574 R10 2.65009 -0.00031 0.00269 0.00000 0.00269 2.65278 R11 2.64006 -0.00274 -0.01040 0.00000 -0.01040 2.62966 R12 2.07830 -0.00007 0.00009 0.00000 0.00009 2.07839 R13 2.55370 0.00008 0.00860 0.00000 0.00860 2.56230 R14 2.31842 -0.00175 -0.00259 0.00000 -0.00259 2.31582 R15 1.86254 -0.00114 -0.00181 0.00000 -0.00181 1.86072 R16 2.60354 0.00181 0.01661 0.00000 0.01661 2.62015 R17 2.29984 -0.00311 -0.00710 0.00000 -0.00710 2.29274 R18 2.83851 0.00046 0.00146 0.00000 0.00146 2.83997 R19 2.08613 -0.00018 0.00061 0.00000 0.00061 2.08674 R20 2.09630 -0.00005 -0.00023 0.00000 -0.00023 2.09607 R21 2.09160 0.00004 -0.00026 0.00000 -0.00026 2.09134 A1 2.09453 0.00005 -0.00027 0.00000 -0.00027 2.09425 A2 2.10115 -0.00006 -0.00010 0.00000 -0.00010 2.10105 A3 2.08750 0.00000 0.00039 0.00000 0.00039 2.08788 A4 2.09136 -0.00004 -0.00125 0.00000 -0.00125 2.09011 A5 2.09975 0.00002 0.00072 0.00000 0.00072 2.10046 A6 2.09206 0.00002 0.00054 0.00000 0.00054 2.09260 A7 2.11674 -0.00039 0.00188 0.00000 0.00188 2.11862 A8 2.09339 0.00050 0.00182 0.00000 0.00182 2.09521 A9 2.07302 -0.00011 -0.00367 0.00000 -0.00366 2.06936 A10 2.05587 0.00075 0.00119 0.00000 0.00119 2.05706 A11 2.10213 0.00065 -0.00338 0.00000 -0.00337 2.09876 A12 2.12510 -0.00140 0.00181 0.00000 0.00182 2.12692 A13 2.11557 -0.00034 -0.00528 0.00000 -0.00527 2.11030 A14 2.11265 -0.00086 0.01417 0.00000 0.01417 2.12681 A15 2.05252 0.00120 -0.00824 0.00000 -0.00823 2.04429 A16 2.09212 -0.00003 0.00384 0.00000 0.00384 2.09597 A17 2.11452 0.00030 0.00226 0.00000 0.00226 2.11678 A18 2.07651 -0.00026 -0.00608 0.00000 -0.00608 2.07043 A19 1.95747 -0.00028 0.00220 0.00000 0.00221 1.95968 A20 2.18979 -0.00028 0.00579 0.00000 0.00580 2.19559 A21 2.13590 0.00055 -0.00800 0.00000 -0.00800 2.12790 A22 1.88388 -0.00250 -0.01743 0.00000 -0.01743 1.86645 A23 2.06193 0.00039 0.00914 0.00000 0.00914 2.07106 A24 2.13633 0.00121 0.00114 0.00000 0.00114 2.13747 A25 1.93127 -0.00117 -0.00636 0.00000 -0.00636 1.92491 A26 2.21556 -0.00004 0.00519 0.00000 0.00520 2.22076 A27 1.91801 -0.00016 -0.00011 0.00000 -0.00011 1.91790 A28 1.89893 -0.00026 -0.00950 0.00000 -0.00950 1.88942 A29 1.93396 0.00004 0.00307 0.00000 0.00307 1.93702 A30 1.90705 0.00020 0.00047 0.00000 0.00048 1.90752 A31 1.92965 0.00017 0.00309 0.00000 0.00309 1.93274 A32 1.87537 0.00002 0.00275 0.00000 0.00274 1.87811 D1 -0.00637 0.00003 -0.00262 0.00000 -0.00262 -0.00899 D2 3.14150 0.00001 -0.00383 0.00000 -0.00383 3.13768 D3 3.13024 0.00008 0.00224 0.00000 0.00224 3.13248 D4 -0.00507 0.00006 0.00103 0.00000 0.00103 -0.00404 D5 -0.00717 0.00000 0.00731 0.00000 0.00732 0.00015 D6 3.12622 0.00004 0.01155 0.00000 0.01156 3.13778 D7 3.13936 -0.00005 0.00250 0.00000 0.00250 -3.14133 D8 -0.01043 -0.00001 0.00673 0.00000 0.00673 -0.00369 D9 0.01957 -0.00010 -0.00744 0.00000 -0.00744 0.01213 D10 -3.13102 -0.00006 -0.00015 0.00000 -0.00015 -3.13117 D11 -3.12827 -0.00007 -0.00624 0.00000 -0.00624 -3.13451 D12 0.00432 -0.00004 0.00105 0.00000 0.00105 0.00537 D13 -0.01859 0.00011 0.01239 0.00000 0.01240 -0.00620 D14 3.13690 -0.00003 0.02988 0.00000 0.02989 -3.11639 D15 3.13190 0.00007 0.00518 0.00000 0.00518 3.13708 D16 0.00421 -0.00007 0.02267 0.00000 0.02267 0.02689 D17 0.00481 -0.00007 -0.00760 0.00000 -0.00761 -0.00280 D18 -3.05987 -0.00017 -0.01848 0.00000 -0.01848 -3.07835 D19 3.13230 0.00010 -0.02545 0.00000 -0.02545 3.10686 D20 0.06763 0.00000 -0.03633 0.00000 -0.03632 0.03131 D21 0.28394 -0.00027 -0.17163 0.00000 -0.17163 0.11231 D22 -2.84984 -0.00032 -0.18645 0.00000 -0.18645 -3.03629 D23 -2.84319 -0.00044 -0.15341 0.00000 -0.15341 -2.99660 D24 0.30621 -0.00048 -0.16823 0.00000 -0.16823 0.13798 D25 0.00789 0.00002 -0.00209 0.00000 -0.00209 0.00580 D26 -3.12569 -0.00002 -0.00625 0.00000 -0.00625 -3.13194 D27 3.07512 0.00003 0.00923 0.00000 0.00924 3.08436 D28 -0.05845 -0.00001 0.00506 0.00000 0.00508 -0.05338 D29 -1.52615 0.00010 0.17760 0.00000 0.17760 -1.34856 D30 1.68967 0.00007 0.16703 0.00000 0.16704 1.85671 D31 -3.10921 0.00008 -0.02154 0.00000 -0.02155 -3.13076 D32 0.02485 0.00012 -0.00733 0.00000 -0.00732 0.01753 D33 -0.04396 -0.00111 -0.07786 0.00000 -0.07786 -0.12182 D34 3.10444 -0.00139 -0.07473 0.00000 -0.07473 3.02971 D35 2.92562 0.00022 -0.03114 0.00000 -0.03114 2.89448 D36 -1.27025 0.00020 -0.03637 0.00000 -0.03637 -1.30662 D37 0.78787 0.00009 -0.03704 0.00000 -0.03704 0.75083 D38 -0.20879 -0.00009 -0.02779 0.00000 -0.02779 -0.23658 D39 1.87853 -0.00011 -0.03303 0.00000 -0.03303 1.84551 D40 -2.34654 -0.00022 -0.03369 0.00000 -0.03369 -2.38023 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.405395 0.001800 NO RMS Displacement 0.098581 0.001200 NO Predicted change in Energy=-7.330007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:50:26 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938880 -2.318119 0.105939 2 6 0 -2.794380 -1.259929 -0.251267 3 6 0 -2.302584 0.051421 -0.282567 4 6 0 -0.950021 0.339790 0.025111 5 6 0 -0.103378 -0.745031 0.375933 6 6 0 -0.595288 -2.059117 0.418754 7 6 0 -0.459874 1.752457 0.015167 8 8 0 -1.464524 2.643903 -0.170574 9 8 0 0.703523 2.108588 0.161725 10 8 0 1.218265 -0.549232 0.764970 11 6 0 2.166899 -0.285971 -0.211370 12 8 0 1.914329 -0.341698 -1.396746 13 6 0 3.488469 0.046464 0.422264 14 1 0 -2.316661 -3.351516 0.142213 15 1 0 -3.847772 -1.456767 -0.501193 16 1 0 -2.968979 0.882627 -0.551342 17 1 0 0.091147 -2.869683 0.704123 18 1 0 -1.056118 3.539857 -0.173872 19 1 0 4.289766 0.005229 -0.336422 20 1 0 3.427168 1.074151 0.835066 21 1 0 3.708742 -0.639239 1.262531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406855 0.000000 3 C 2.428566 1.400886 0.000000 4 C 2.837050 2.457060 1.416774 0.000000 5 C 2.432400 2.810692 2.429910 1.420111 0.000000 6 C 1.403629 2.433851 2.803762 2.456734 1.403792 7 C 4.331892 3.820390 2.525421 1.495317 2.548468 8 O 4.992308 4.124917 2.726876 2.368955 3.692731 9 O 5.155690 4.873683 3.669606 2.425184 2.973233 10 O 3.678430 4.199899 3.722163 2.457482 1.391556 11 C 4.592139 5.056133 4.482765 3.187898 2.389523 12 O 4.583833 4.932262 4.379303 3.269649 2.715918 13 C 5.928527 6.452480 5.833790 4.465866 3.678311 14 H 1.100884 2.181233 3.429376 3.937913 3.427391 15 H 2.180460 1.100383 2.170261 3.449866 3.911062 16 H 3.426061 2.170502 1.098739 2.168678 3.423562 17 H 2.187020 3.439526 3.903377 3.441773 2.158632 18 H 5.930720 5.105438 3.706033 3.208003 4.423829 19 H 6.662557 7.196735 6.592732 5.262889 4.513320 20 H 6.390117 6.733179 5.926646 4.511662 3.998122 21 H 6.004330 6.705776 6.245029 4.918717 3.915292 6 7 8 9 10 6 C 0.000000 7 C 3.835273 0.000000 8 O 4.818846 1.355912 0.000000 9 O 4.372955 1.225480 2.257745 0.000000 10 O 2.385077 2.945528 4.274192 2.773603 0.000000 11 C 3.342272 3.332634 4.666162 2.831004 1.386526 12 O 3.541715 3.466385 4.672683 3.146233 2.280481 13 C 4.594623 4.320365 5.624081 3.475077 2.371946 14 H 2.170229 5.432711 6.063747 6.239762 4.553716 15 H 3.433333 4.695061 4.754437 5.819407 5.300144 16 H 3.902480 2.715353 2.347437 3.936840 4.616916 17 H 1.099839 4.705578 5.795243 5.045035 2.580424 18 H 5.649078 1.893684 0.984652 2.292922 4.772305 19 H 5.356825 5.073017 6.332611 4.187291 3.309775 20 H 5.115744 4.030066 5.234891 2.990266 2.742178 21 H 4.610064 4.965228 6.292496 4.218255 2.541288 11 12 13 14 15 11 C 0.000000 12 O 1.213265 0.000000 13 C 1.502848 2.436674 0.000000 14 H 5.442876 5.415596 6.732327 0.000000 15 H 6.134414 5.936935 7.545390 2.519593 0.000000 16 H 5.278110 5.104937 6.583746 4.339875 2.499512 17 H 3.438378 3.758770 4.486107 2.519016 4.354790 18 H 5.002620 5.038397 5.763023 7.012839 5.732951 19 H 2.146392 2.624375 1.104256 7.425746 8.269468 20 H 2.129140 3.045373 1.109191 7.284102 7.817665 21 H 2.162051 3.221832 1.106688 6.702018 7.802563 16 17 18 19 20 16 H 0.000000 17 H 5.002039 0.000000 18 H 3.295814 6.570334 0.000000 19 H 7.314738 5.193867 6.410810 0.000000 20 H 6.547480 5.167205 5.215123 1.805285 0.000000 21 H 7.085067 4.286455 6.498614 1.819225 1.788216 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315807 -1.952462 -0.053318 2 6 0 2.975986 -0.740710 0.220656 3 6 0 2.257822 0.461944 0.202062 4 6 0 0.868423 0.487520 -0.073919 5 6 0 0.221886 -0.748464 -0.340471 6 6 0 0.940375 -1.954430 -0.333242 7 6 0 0.133188 1.788814 -0.119020 8 8 0 0.965816 2.853682 -0.012784 9 8 0 -1.078425 1.923614 -0.244012 10 8 0 -1.122467 -0.812886 -0.694014 11 6 0 -2.079018 -0.668347 0.299250 12 8 0 -1.791923 -0.611900 1.476706 13 6 0 -3.453732 -0.612192 -0.305363 14 1 0 2.871855 -2.902590 -0.049922 15 1 0 4.053339 -0.732792 0.444471 16 1 0 2.770600 1.412117 0.405670 17 1 0 0.403783 -2.888816 -0.553782 18 1 0 0.403506 3.661485 -0.041093 19 1 0 -4.216024 -0.752780 0.481102 20 1 0 -3.587802 0.385300 -0.771561 21 1 0 -3.567699 -1.372032 -1.101864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1168094 0.7416060 0.4910640 Leave Link 202 at Tue Nov 11 01:50:27 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.6506899859 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2084 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7758 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.858 Ang**2 GePol: Cavity volume = 203.953 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 459 Leave Link 301 at Tue Nov 11 01:50:28 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71122947851 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 01:51:29 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:51:29 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583557894540 Leave Link 401 at Tue Nov 11 01:51:33 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 48 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.62150D-10 Emax= 0.53260D-09 E= -648.212653061020 DIIS: error= 9.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.212653061020 IErMin= 1 ErrMin= 9.36D-03 ErrMax= 9.36D-03 EMaxC= 1.00D-01 BMatC= 5.96D-02 BMatP= 5.96D-02 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.91D-03 MaxDP=5.69D-02 OVMax= 6.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-03 CP: 9.96D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.68455D-10 Emax= 0.37990D-09 E= -648.290902051616 Delta-E= -0.078248990596 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.290902051616 IErMin= 2 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 5.96D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.159D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.155D-01 0.984D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=1.72D-02 DE=-7.82D-02 OVMax= 2.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.96D-01 9.49D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16050D-09 Emax= 0.93994D-09 E= -648.288107671587 Delta-E= 0.002794380029 Rises=F Damp=F DIIS: error= 5.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.290902051616 IErMin= 2 ErrMin= 2.38D-03 ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.299D-02 0.676D+00 0.327D+00 Coeff-En: 0.000D+00 0.761D+00 0.239D+00 Coeff: -0.347D-03 0.751D+00 0.249D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=1.28D-02 DE= 2.79D-03 OVMax= 1.91D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.96D-01 9.60D-01 4.29D-01 QIter: Polarization charges converged after 36 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10584D-09 Emax= 0.60461D-09 E= -648.291765168449 Delta-E= -0.003657496861 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291765168449 IErMin= 4 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.891D-03 0.290D+00 0.684D-01 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-03 0.288D+00 0.680D-01 0.645D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=1.98D-03 DE=-3.66D-03 OVMax= 2.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 9.96D-01 9.70D-01 3.54D-01 5.90D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22220D-09 Emax= 0.90774D-09 E= -648.291828083838 Delta-E= -0.000062915389 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291828083838 IErMin= 5 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: -0.185D-04 0.163D+00 0.298D-01 0.451D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.211D+00 0.789D+00 Coeff: -0.185D-04 0.163D+00 0.297D-01 0.450D+00 0.357D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=9.85D-04 DE=-6.29D-05 OVMax= 1.32D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 9.96D-01 9.70D-01 3.49D-01 6.67D-01 3.99D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14199D-09 Emax= 0.75845D-09 E= -648.291858479631 Delta-E= -0.000030395794 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291858479631 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 4.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-05 0.700D-01 0.126D-01 0.198D+00 0.174D+00 0.546D+00 Coeff: 0.678D-05 0.700D-01 0.126D-01 0.198D+00 0.174D+00 0.546D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.48D-04 DE=-3.04D-05 OVMax= 2.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 6.56D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17450D-09 Emax= 0.69316D-09 E= -648.291858647704 Delta-E= -0.000000168072 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291858647704 IErMin= 7 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-05 0.215D-01 0.381D-02 0.627D-01 0.621D-01 0.404D+00 Coeff-Com: 0.446D+00 Coeff: -0.512D-05 0.215D-01 0.381D-02 0.627D-01 0.621D-01 0.404D+00 Coeff: 0.446D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.05D-04 DE=-1.68D-07 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.96D-01 9.70D-01 3.51D-01 6.69D-01 4.08D-01 CP: 7.39D-01 5.32D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11051D-09 Emax= 0.48109D-09 E= -648.291858760557 Delta-E= -0.000000112853 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291858760557 IErMin= 8 ErrMin= 7.52D-06 ErrMax= 7.52D-06 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-05 0.570D-02 0.988D-03 0.176D-01 0.204D-01 0.216D+00 Coeff-Com: 0.328D+00 0.412D+00 Coeff: -0.711D-05 0.570D-02 0.988D-03 0.176D-01 0.204D-01 0.216D+00 Coeff: 0.328D+00 0.412D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=3.10D-05 DE=-1.13D-07 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.46D-01 5.73D-01 4.99D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17473D-09 Emax= 0.87927D-09 E= -648.291858782351 Delta-E= -0.000000021794 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291858782351 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.203D-02 0.334D-03 0.652D-02 0.819D-02 0.102D+00 Coeff-Com: 0.165D+00 0.238D+00 0.478D+00 Coeff: -0.359D-05 0.203D-02 0.334D-03 0.652D-02 0.819D-02 0.102D+00 Coeff: 0.165D+00 0.238D+00 0.478D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=7.89D-06 DE=-2.18D-08 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.47D-01 5.72D-01 4.86D-01 5.87D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15898D-09 Emax= 0.83646D-09 E= -648.291858783009 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291858783009 IErMin=10 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.388D-03 0.481D-04 0.135D-02 0.190D-02 0.299D-01 Coeff-Com: 0.528D-01 0.852D-01 0.305D+00 0.523D+00 Coeff: -0.117D-05 0.388D-03 0.481D-04 0.135D-02 0.190D-02 0.299D-01 Coeff: 0.528D-01 0.852D-01 0.305D+00 0.523D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=2.06D-06 DE=-6.58D-10 OVMax= 4.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.48D-01 5.74D-01 4.97D-01 6.38D-01 5.53D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10666D-09 Emax= 0.49076D-09 E= -648.291858783079 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291858783079 IErMin=11 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-06 0.126D-03 0.110D-04 0.465D-03 0.689D-03 0.120D-01 Coeff-Com: 0.218D-01 0.360D-01 0.145D+00 0.286D+00 0.498D+00 Coeff: -0.456D-06 0.126D-03 0.110D-04 0.465D-03 0.689D-03 0.120D-01 Coeff: 0.218D-01 0.360D-01 0.145D+00 0.286D+00 0.498D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=7.27D-07 DE=-6.99D-11 OVMax= 1.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.96D-01 9.70D-01 3.51D-01 6.68D-01 4.10D-01 CP: 7.48D-01 5.75D-01 4.97D-01 6.39D-01 5.91D-01 CP: 6.63D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16433D-09 Emax= 0.70824D-09 E= -648.291858783145 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -648.291858783145 IErMin=12 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 5.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-07 0.328D-05-0.327D-05 0.304D-04 0.658D-04 0.192D-02 Coeff-Com: 0.390D-02 0.676D-02 0.367D-01 0.901D-01 0.344D+00 0.516D+00 Coeff: -0.618D-07 0.328D-05-0.327D-05 0.304D-04 0.658D-04 0.192D-02 Coeff: 0.390D-02 0.676D-02 0.367D-01 0.901D-01 0.344D+00 0.516D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=2.73D-07 DE=-6.63D-11 OVMax= 4.38D-07 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11309D-09 Emax= 0.62371D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291858783 A.U. after 12 cycles Convg = 0.5902D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417155991731D+02 PE=-3.071320757509D+03 EE= 1.002662609567D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272810 (a.u.) = -648.291859 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277268 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.42 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.16 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.55 0.004 -0.03 0.65 -0.24 5 C5 2.80 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.57 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.31 1.75 -1.26 9 O9 10.21 0.113 -1.51 1.99 -1.15 10 O10 5.67 0.049 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.26 0.157 -3.12 2.33 -1.52 13 C13 14.61 -0.018 -0.03 2.19 -1.35 14 H14 6.55 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.047 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.27 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.23 -0.030 -0.09 0.93 -0.57 21 H21 5.33 -0.035 -0.25 0.93 -0.76 Added spheres: 45.13 0.035 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291858783 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 01:56:24 2003, MaxMem= 12582912 cpu: 290.6 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 01:56:46 2003, MaxMem= 12582912 cpu: 21.8 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 01:56:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.24619018D-01-9.51583957D-02-7.21042332D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000699 0.000259013 0.000052739 2 6 0.000153542 -0.000171664 0.000114229 3 6 0.000162397 -0.000046486 -0.000096820 4 6 -0.000759902 -0.000156319 0.000082888 5 6 0.001104291 -0.000134291 -0.000093422 6 6 -0.000118514 0.000469951 -0.000087163 7 6 -0.001614254 0.001563102 0.000283730 8 8 0.000919718 -0.001190665 -0.000028407 9 8 0.000873379 -0.000187769 -0.000026313 10 8 -0.000103680 0.000195585 -0.000837819 11 6 -0.000698090 -0.000188740 0.001187020 12 8 -0.000009545 -0.000157521 -0.000513856 13 6 -0.000046030 0.000038405 -0.000326348 14 1 0.000088678 0.000130389 -0.000100860 15 1 0.000175992 0.000045261 0.000120517 16 1 0.000169468 -0.000180050 0.000067586 17 1 -0.000052571 0.000111870 -0.000035873 18 1 0.000126614 -0.000374012 -0.000027054 19 1 -0.000242436 -0.000034890 0.000192310 20 1 -0.000089611 -0.000062714 0.000087247 21 1 -0.000038746 0.000071546 -0.000014331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614254 RMS 0.000471251 Leave Link 716 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001798434 RMS 0.000352031 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Eigenvalues --- 0.00201 0.00783 0.01352 0.01742 0.01908 Eigenvalues --- 0.02084 0.02097 0.02119 0.02132 0.02141 Eigenvalues --- 0.02155 0.02166 0.02245 0.03946 0.04908 Eigenvalues --- 0.07293 0.07409 0.07626 0.14583 0.15887 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16093 Eigenvalues --- 0.16624 0.20091 0.21998 0.22506 0.24048 Eigenvalues --- 0.24685 0.24876 0.25163 0.25441 0.26790 Eigenvalues --- 0.30988 0.32793 0.33295 0.33996 0.34251 Eigenvalues --- 0.34617 0.34929 0.34948 0.35024 0.36055 Eigenvalues --- 0.37750 0.41470 0.42623 0.44635 0.45754 Eigenvalues --- 0.46295 0.48089 0.50244 0.52035 0.52479 Eigenvalues --- 0.91136 0.952281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66656540D-05. Quartic linear search produced a step of 1.20757. Iteration 1 RMS(Cart)= 0.03382249 RMS(Int)= 0.00076589 Iteration 2 RMS(Cart)= 0.00099285 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65857 -0.00040 0.00003 -0.00082 -0.00079 2.65778 R2 2.65247 -0.00032 0.00044 -0.00072 -0.00028 2.65219 R3 2.08037 -0.00016 -0.00008 -0.00045 -0.00054 2.07983 R4 2.64729 -0.00022 0.00025 -0.00035 -0.00010 2.64719 R5 2.07942 -0.00020 -0.00007 -0.00050 -0.00057 2.07885 R6 2.67732 -0.00043 0.00007 -0.00128 -0.00120 2.67611 R7 2.07631 -0.00025 -0.00006 -0.00055 -0.00061 2.07571 R8 2.68362 -0.00038 -0.00075 -0.00067 -0.00141 2.68221 R9 2.82574 -0.00008 0.00075 -0.00035 0.00040 2.82614 R10 2.65278 -0.00066 -0.00065 -0.00129 -0.00194 2.65084 R11 2.62966 -0.00124 0.00252 -0.00300 -0.00049 2.62917 R12 2.07839 -0.00013 -0.00002 -0.00030 -0.00033 2.07807 R13 2.56230 -0.00180 -0.00208 -0.00160 -0.00368 2.55862 R14 2.31582 0.00077 0.00063 0.00018 0.00081 2.31663 R15 1.86072 -0.00029 0.00044 -0.00061 -0.00018 1.86055 R16 2.62015 -0.00129 -0.00402 -0.00119 -0.00520 2.61495 R17 2.29274 0.00051 0.00172 -0.00017 0.00155 2.29429 R18 2.83997 -0.00038 -0.00035 -0.00031 -0.00066 2.83931 R19 2.08674 -0.00031 -0.00015 -0.00076 -0.00091 2.08584 R20 2.09607 -0.00002 0.00006 -0.00022 -0.00016 2.09591 R21 2.09134 -0.00006 0.00006 -0.00012 -0.00006 2.09128 A1 2.09425 0.00003 0.00007 0.00036 0.00042 2.09467 A2 2.10105 -0.00001 0.00002 -0.00023 -0.00020 2.10085 A3 2.08788 -0.00002 -0.00009 -0.00013 -0.00022 2.08766 A4 2.09011 -0.00002 0.00031 0.00008 0.00038 2.09049 A5 2.10046 0.00001 -0.00017 -0.00011 -0.00028 2.10018 A6 2.09260 0.00001 -0.00013 0.00004 -0.00009 2.09250 A7 2.11862 -0.00012 -0.00045 -0.00100 -0.00145 2.11717 A8 2.09521 0.00009 -0.00044 0.00105 0.00060 2.09581 A9 2.06936 0.00004 0.00089 -0.00004 0.00084 2.07020 A10 2.05706 0.00011 -0.00028 0.00128 0.00098 2.05804 A11 2.09876 0.00058 0.00083 0.00233 0.00312 2.10188 A12 2.12692 -0.00069 -0.00042 -0.00331 -0.00378 2.12314 A13 2.11030 0.00000 0.00128 -0.00063 0.00065 2.11095 A14 2.12681 -0.00029 -0.00342 -0.00268 -0.00611 2.12071 A15 2.04429 0.00029 0.00200 0.00323 0.00522 2.04951 A16 2.09597 0.00001 -0.00093 -0.00005 -0.00098 2.09499 A17 2.11678 0.00002 -0.00055 0.00032 -0.00022 2.11656 A18 2.07043 -0.00004 0.00147 -0.00027 0.00120 2.07163 A19 1.95968 -0.00018 -0.00052 -0.00084 -0.00138 1.95830 A20 2.19559 -0.00040 -0.00139 -0.00074 -0.00215 2.19344 A21 2.12790 0.00058 0.00194 0.00161 0.00354 2.13144 A22 1.86645 -0.00049 0.00422 -0.00459 -0.00038 1.86607 A23 2.07106 -0.00032 -0.00221 -0.00257 -0.00478 2.06629 A24 2.13747 0.00026 -0.00028 0.00023 -0.00004 2.13743 A25 1.92491 -0.00037 0.00154 -0.00133 0.00020 1.92512 A26 2.22076 0.00012 -0.00126 0.00111 -0.00014 2.22061 A27 1.91790 0.00000 0.00003 0.00038 0.00041 1.91831 A28 1.88942 -0.00007 0.00230 -0.00130 0.00100 1.89042 A29 1.93702 -0.00002 -0.00074 -0.00050 -0.00124 1.93579 A30 1.90752 0.00011 -0.00011 0.00170 0.00159 1.90911 A31 1.93274 0.00003 -0.00074 0.00034 -0.00041 1.93233 A32 1.87811 -0.00004 -0.00066 -0.00064 -0.00130 1.87681 D1 -0.00899 0.00003 0.00063 0.00248 0.00311 -0.00588 D2 3.13768 0.00002 0.00092 0.00110 0.00202 3.13970 D3 3.13248 0.00006 -0.00054 0.00403 0.00349 3.13597 D4 -0.00404 0.00005 -0.00025 0.00265 0.00240 -0.00164 D5 0.00015 -0.00002 -0.00177 -0.00120 -0.00297 -0.00282 D6 3.13778 0.00000 -0.00279 -0.00106 -0.00386 3.13392 D7 -3.14133 -0.00005 -0.00060 -0.00274 -0.00334 3.13852 D8 -0.00369 -0.00003 -0.00163 -0.00261 -0.00424 -0.00793 D9 0.01213 -0.00005 0.00180 -0.00231 -0.00052 0.01161 D10 -3.13117 -0.00002 0.00003 -0.00276 -0.00274 -3.13391 D11 -3.13451 -0.00004 0.00151 -0.00094 0.00056 -3.13395 D12 0.00537 -0.00001 -0.00026 -0.00139 -0.00166 0.00371 D13 -0.00620 0.00005 -0.00300 0.00083 -0.00216 -0.00836 D14 -3.11639 0.00000 -0.00722 -0.00971 -0.01697 -3.13336 D15 3.13708 0.00002 -0.00126 0.00127 0.00003 3.13711 D16 0.02689 -0.00004 -0.00548 -0.00927 -0.01478 0.01211 D17 -0.00280 -0.00004 0.00184 0.00047 0.00231 -0.00049 D18 -3.07835 0.00000 0.00448 0.00193 0.00640 -3.07195 D19 3.10686 0.00004 0.00616 0.01131 0.01744 3.12430 D20 0.03131 0.00008 0.00880 0.01276 0.02153 0.05284 D21 0.11231 -0.00023 0.04150 0.01726 0.05876 0.17107 D22 -3.03629 0.00013 0.04510 0.02331 0.06839 -2.96790 D23 -2.99660 -0.00030 0.03710 0.00619 0.04330 -2.95330 D24 0.13798 0.00005 0.04070 0.01224 0.05293 0.19092 D25 0.00580 0.00002 0.00050 -0.00029 0.00022 0.00601 D26 -3.13194 0.00000 0.00150 -0.00042 0.00109 -3.13085 D27 3.08436 -0.00004 -0.00221 -0.00188 -0.00412 3.08024 D28 -0.05338 -0.00006 -0.00121 -0.00202 -0.00324 -0.05662 D29 -1.34856 -0.00022 -0.04296 -0.02723 -0.07019 -1.41875 D30 1.85671 -0.00017 -0.04039 -0.02571 -0.06610 1.79061 D31 -3.13076 0.00022 0.00520 0.00847 0.01368 -3.11708 D32 0.01753 -0.00011 0.00178 0.00270 0.00447 0.02200 D33 -0.12182 -0.00029 0.01883 -0.01044 0.00839 -0.11343 D34 3.02971 -0.00032 0.01807 -0.01179 0.00629 3.03600 D35 2.89448 0.00001 0.00753 0.00862 0.01615 2.91063 D36 -1.30662 0.00009 0.00880 0.01012 0.01892 -1.28771 D37 0.75083 -0.00001 0.00896 0.00827 0.01723 0.76805 D38 -0.23658 -0.00002 0.00672 0.00720 0.01392 -0.22266 D39 1.84551 0.00006 0.00798 0.00870 0.01669 1.86219 D40 -2.38023 -0.00004 0.00815 0.00685 0.01500 -2.36523 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.175059 0.001800 NO RMS Displacement 0.033920 0.001200 NO Predicted change in Energy=-2.413024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 01:57:16 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925919 -2.313365 0.092648 2 6 0 -2.789687 -1.259869 -0.256807 3 6 0 -2.308949 0.055706 -0.278903 4 6 0 -0.959197 0.351189 0.031424 5 6 0 -0.105183 -0.728410 0.377436 6 6 0 -0.585404 -2.045989 0.410904 7 6 0 -0.469347 1.764084 0.011996 8 8 0 -1.481468 2.654835 -0.112071 9 8 0 0.702207 2.115773 0.093387 10 8 0 1.211112 -0.515758 0.774753 11 6 0 2.169541 -0.316429 -0.203259 12 8 0 1.927048 -0.434335 -1.387022 13 6 0 3.487872 0.039311 0.423605 14 1 0 -2.294653 -3.350042 0.118299 15 1 0 -3.840901 -1.463737 -0.508936 16 1 0 -2.981013 0.883070 -0.544077 17 1 0 0.105993 -2.852946 0.693848 18 1 0 -1.073263 3.550371 -0.139309 19 1 0 4.293451 -0.035294 -0.327261 20 1 0 3.426743 1.082417 0.795503 21 1 0 3.700866 -0.612398 1.292282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406438 0.000000 3 C 2.428428 1.400834 0.000000 4 C 2.835163 2.455459 1.416138 0.000000 5 C 2.430693 2.809142 2.429446 1.419366 0.000000 6 C 1.403481 2.433657 2.804205 2.455644 1.402763 7 C 4.330555 3.821064 2.527314 1.495528 2.545327 8 O 4.992241 4.130048 2.732770 2.366463 3.685123 9 O 5.150176 4.869386 3.667361 2.424429 2.970175 10 O 3.679351 4.198120 3.718547 2.452422 1.391299 11 C 4.565973 5.048455 4.494562 3.207771 2.383549 12 O 4.534924 4.920009 4.405876 3.310506 2.707352 13 C 5.912169 6.446594 5.839257 4.475208 3.674448 14 H 1.100600 2.180501 3.428862 3.935747 3.425476 15 H 2.179662 1.100082 2.169907 3.448212 3.909214 16 H 3.425762 2.170557 1.098416 2.168373 3.422931 17 H 2.186608 3.438983 3.903646 3.440918 2.158324 18 H 5.929943 5.108652 3.709325 3.205764 4.417259 19 H 6.636753 7.188560 6.603205 5.279047 4.508324 20 H 6.377800 6.725895 5.925087 4.511649 3.991037 21 H 5.999427 6.704191 6.247629 4.922850 3.916173 6 7 8 9 10 6 C 0.000000 7 C 3.832656 0.000000 8 O 4.813957 1.353965 0.000000 9 O 4.367953 1.225906 2.258592 0.000000 10 O 2.387773 2.933158 4.253128 2.765537 0.000000 11 C 3.310332 3.367283 4.708141 2.855989 1.383773 12 O 3.484592 3.540199 4.773516 3.192945 2.278698 13 C 4.576047 4.336340 5.641122 3.490081 2.369608 14 H 2.169725 5.431144 6.064066 6.233532 4.555709 15 H 3.432693 4.696550 4.763094 5.815110 5.298052 16 H 3.902604 2.719168 2.361020 3.935991 4.611935 17 H 1.099667 4.702436 5.788367 5.040257 2.586558 18 H 5.644465 1.891674 0.984559 2.294453 4.752608 19 H 5.328321 5.102656 6.374386 4.207264 3.308489 20 H 5.102172 4.032129 5.233233 2.997313 2.731962 21 H 4.604793 4.967642 6.285190 4.227555 2.544809 11 12 13 14 15 11 C 0.000000 12 O 1.214084 0.000000 13 C 1.502499 2.436982 0.000000 14 H 5.406962 5.346971 6.709583 0.000000 15 H 6.126595 5.924520 7.539210 2.518423 0.000000 16 H 5.299355 5.151231 6.595059 4.339248 2.499629 17 H 3.390715 3.673682 4.458170 2.518226 4.353684 18 H 5.046980 5.141648 5.783457 7.012407 5.739139 19 H 2.146021 2.623393 1.103777 7.388450 8.260819 20 H 2.129519 3.051727 1.109106 7.269090 7.810449 21 H 2.160832 3.218199 1.106657 6.694713 7.800475 16 17 18 19 20 16 H 0.000000 17 H 5.001988 0.000000 18 H 3.304216 6.564089 0.000000 19 H 7.335409 5.149430 6.457085 0.000000 20 H 6.549317 5.150223 5.216773 1.805840 0.000000 21 H 7.089157 4.278000 6.493875 1.818551 1.787270 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260527 -1.994607 -0.058673 2 6 0 2.954082 -0.803619 0.221678 3 6 0 2.271104 0.419340 0.205918 4 6 0 0.884495 0.484191 -0.074359 5 6 0 0.204798 -0.730857 -0.350527 6 6 0 0.887311 -1.956378 -0.346028 7 6 0 0.176997 1.801599 -0.096396 8 8 0 1.037424 2.845445 -0.039196 9 8 0 -1.037163 1.960153 -0.155749 10 8 0 -1.137716 -0.746298 -0.715399 11 6 0 -2.091886 -0.657454 0.282847 12 8 0 -1.805396 -0.683030 1.462368 13 6 0 -3.464652 -0.542243 -0.316938 14 1 0 2.788560 -2.960258 -0.054171 15 1 0 4.030079 -0.827757 0.449340 16 1 0 2.809350 1.353280 0.417026 17 1 0 0.326314 -2.874023 -0.575105 18 1 0 0.492896 3.665707 -0.035257 19 1 0 -4.229888 -0.709596 0.460706 20 1 0 -3.578972 0.479920 -0.731946 21 1 0 -3.592188 -1.257259 -1.151910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1103315 0.7433116 0.4900431 Leave Link 202 at Tue Nov 11 01:57:17 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.4175501453 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2101 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7829 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.875 Ang**2 GePol: Cavity volume = 204.321 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 426 Leave Link 301 at Tue Nov 11 01:57:18 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71055200436 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 01:58:19 2003, MaxMem= 12582912 cpu: 60.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 01:58:19 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.579469181067 Leave Link 401 at Tue Nov 11 01:58:23 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 51 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.74951D-10 Emax= 0.46097D-09 E= -648.281329707817 DIIS: error= 4.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.281329707817 IErMin= 1 ErrMin= 4.16D-03 ErrMax= 4.16D-03 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 GapD= 0.145 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.88D-04 MaxDP=2.49D-02 OVMax= 3.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.88D-04 CP: 9.99D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.74726D-10 Emax= 0.55279D-09 E= -648.291680431552 Delta-E= -0.010350723736 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291680431552 IErMin= 2 ErrMin= 6.75D-04 ErrMax= 6.75D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D-01 0.986D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=7.47D-03 DE=-1.04D-02 OVMax= 9.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.99D-01 9.51D-01 QIter: Polarization charges converged after 39 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10025D-09 Emax= 0.66965D-09 E= -648.291271531545 Delta-E= 0.000408900007 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291680431552 IErMin= 2 ErrMin= 6.75D-04 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 6.83D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: -0.453D-02 0.686D+00 0.319D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.885D-03 0.753D+00 0.248D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=9.94D-05 MaxDP=5.21D-03 DE= 4.09D-04 OVMax= 6.87D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 9.99D-01 9.61D-01 4.11D-01 QIter: Polarization charges converged after 38 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12781D-09 Emax= 0.90000D-09 E= -648.291800948158 Delta-E= -0.000529416613 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291800948158 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.229D-03 0.260D+00 0.590D-01 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-03 0.260D+00 0.589D-01 0.682D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=4.67D-04 DE=-5.29D-04 OVMax= 6.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.73D-06 CP: 9.99D-01 9.70D-01 3.39D-01 6.82D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11851D-09 Emax= 0.61524D-09 E= -648.291808779880 Delta-E= -0.000007831721 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291808779880 IErMin= 5 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05 0.161D+00 0.344D-01 0.449D+00 0.355D+00 Coeff: 0.270D-05 0.161D+00 0.344D-01 0.449D+00 0.355D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=2.86D-04 DE=-7.83D-06 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.23D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10594D-09 Emax= 0.63451D-09 E= -648.291809922002 Delta-E= -0.000001142122 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291809922002 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-06 0.636D-01 0.137D-01 0.180D+00 0.179D+00 0.563D+00 Coeff: -0.438D-06 0.636D-01 0.137D-01 0.180D+00 0.179D+00 0.563D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=5.93D-05 DE=-1.14D-06 OVMax= 8.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 9.99D-01 9.70D-01 3.41D-01 7.04D-01 4.44D-01 CP: 6.90D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10120D-09 Emax= 0.65191D-09 E= -648.291809930157 Delta-E= -0.000000008155 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291809930157 IErMin= 7 ErrMin= 9.15D-06 ErrMax= 9.15D-06 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-05 0.173D-01 0.388D-02 0.503D-01 0.689D-01 0.450D+00 Coeff-Com: 0.409D+00 Coeff: -0.665D-05 0.173D-01 0.388D-02 0.503D-01 0.689D-01 0.450D+00 Coeff: 0.409D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=3.17D-05 DE=-8.15D-09 OVMax= 4.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 9.99D-01 9.70D-01 3.40D-01 7.05D-01 4.45D-01 CP: 7.62D-01 4.87D-01 QIter: Polarization charges converged after 27 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15673D-09 Emax= 0.76685D-09 E= -648.291809945624 Delta-E= -0.000000015467 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291809945624 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.512D-02 0.120D-02 0.154D-01 0.277D-01 0.237D+00 Coeff-Com: 0.268D+00 0.445D+00 Coeff: -0.583D-05 0.512D-02 0.120D-02 0.154D-01 0.277D-01 0.237D+00 Coeff: 0.268D+00 0.445D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=7.53D-06 DE=-1.55D-08 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 4.96D-01 4.73D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21441D-09 Emax= 0.88133D-09 E= -648.291809946651 Delta-E= -0.000000001027 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291809946651 IErMin= 9 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-05 0.152D-02 0.368D-03 0.469D-02 0.104D-01 0.101D+00 Coeff-Com: 0.121D+00 0.260D+00 0.501D+00 Coeff: -0.294D-05 0.152D-02 0.368D-03 0.469D-02 0.104D-01 0.101D+00 Coeff: 0.121D+00 0.260D+00 0.501D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.44D-06 DE=-1.03D-09 OVMax= 4.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 5.00D-01 5.06D-01 5.12D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22101D-09 Emax= 0.77571D-09 E= -648.291809946699 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291809946699 IErMin=10 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.363D-03 0.918D-04 0.118D-02 0.337D-02 0.366D-01 Coeff-Com: 0.463D-01 0.116D+00 0.335D+00 0.461D+00 Coeff: -0.105D-05 0.363D-03 0.918D-04 0.118D-02 0.337D-02 0.366D-01 Coeff: 0.463D-01 0.116D+00 0.335D+00 0.461D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=6.17D-07 DE=-4.84D-11 OVMax= 1.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 9.99D-01 9.70D-01 3.40D-01 7.04D-01 4.47D-01 CP: 7.78D-01 5.02D-01 5.12D-01 5.90D-01 5.27D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15420D-09 Emax= 0.64727D-09 E= -648.291809946727 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291809946727 IErMin=11 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-06 0.803D-04 0.211D-04 0.279D-03 0.102D-02 0.121D-01 Coeff-Com: 0.157D-01 0.424D-01 0.143D+00 0.245D+00 0.540D+00 Coeff: -0.347D-06 0.803D-04 0.211D-04 0.279D-03 0.102D-02 0.121D-01 Coeff: 0.157D-01 0.424D-01 0.143D+00 0.245D+00 0.540D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=2.10D-07 DE=-2.72D-11 OVMax= 3.32D-07 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.68154D-10 Emax= 0.68396D-09 Error on total polarization charges = 0.01964 SCF Done: E(RB-VWN5+P8) = -648.291809947 A.U. after 11 cycles Convg = 0.4516D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417307968615D+02 PE=-3.070853740027D+03 EE= 1.002413583073D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272649 (a.u.) = -648.291810 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277148 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -12.02 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.46 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.20 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.004 -0.09 1.46 -0.96 4 C4 2.58 0.004 -0.03 0.66 -0.25 5 C5 2.63 0.000 0.00 0.58 -0.26 6 C6 9.60 0.003 -0.12 1.59 -0.86 7 C7 6.71 -0.023 0.01 1.22 -0.74 8 O8 11.02 0.045 -0.30 1.76 -1.26 9 O9 9.85 0.109 -1.45 2.00 -1.15 10 O10 5.64 0.048 -0.41 1.03 -0.57 11 C11 3.23 -0.010 -0.02 0.78 -0.26 12 O12 13.76 0.152 -3.06 2.35 -1.53 13 C13 14.76 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.62 -0.034 -0.23 0.80 -0.59 17 H17 6.02 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.25 -0.032 -0.12 0.93 -0.74 20 H20 4.23 -0.030 -0.08 0.94 -0.56 21 H21 5.34 -0.035 -0.25 0.93 -0.76 Added spheres: 45.96 0.046 -1.98 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291809947 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:02:58 2003, MaxMem= 12582912 cpu: 273.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:03:20 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:03:20 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35411632D-01-5.94476953D-02-7.50027705D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019065 0.000047175 0.000004539 2 6 0.000058356 -0.000102564 0.000001143 3 6 0.000129987 0.000029630 0.000156687 4 6 -0.000179539 -0.000173122 -0.000109085 5 6 0.000567335 0.000081431 0.000147841 6 6 -0.000193856 0.000042288 0.000007675 7 6 -0.000536552 0.000519862 -0.000187484 8 8 0.000442725 -0.000269313 -0.000017982 9 8 0.000052768 0.000015831 0.000112013 10 8 -0.000293470 -0.000218910 -0.000233585 11 6 -0.000284213 -0.000086072 -0.000121648 12 8 0.000261262 0.000112936 0.000176539 13 6 0.000027363 0.000164961 -0.000117108 14 1 -0.000017744 -0.000016208 0.000005240 15 1 -0.000018855 0.000012330 0.000036655 16 1 -0.000015436 0.000033983 -0.000011429 17 1 0.000037662 -0.000009683 0.000033981 18 1 0.000020448 -0.000103351 0.000044213 19 1 -0.000022694 -0.000002133 0.000025010 20 1 -0.000047445 -0.000057270 0.000007149 21 1 -0.000007168 -0.000021801 0.000039634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567335 RMS 0.000172491 Leave Link 716 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597527 RMS 0.000121305 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 Trust test=-2.02D+01 RLast= 1.60D-01 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86769. Iteration 1 RMS(Cart)= 0.02947988 RMS(Int)= 0.00057818 Iteration 2 RMS(Cart)= 0.00074141 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 -0.00007 0.00068 0.00000 0.00068 2.65847 R2 2.65219 -0.00004 0.00024 0.00000 0.00024 2.65244 R3 2.07983 0.00002 0.00046 0.00000 0.00046 2.08030 R4 2.64719 0.00003 0.00009 0.00000 0.00009 2.64728 R5 2.07885 0.00001 0.00049 0.00000 0.00049 2.07935 R6 2.67611 -0.00015 0.00104 0.00000 0.00104 2.67716 R7 2.07571 0.00004 0.00053 0.00000 0.00053 2.07623 R8 2.68221 0.00007 0.00122 0.00000 0.00122 2.68343 R9 2.82614 0.00015 -0.00035 0.00000 -0.00035 2.82579 R10 2.65084 0.00003 0.00169 0.00000 0.00169 2.65252 R11 2.62917 -0.00043 0.00042 0.00000 0.00042 2.62960 R12 2.07807 0.00004 0.00028 0.00000 0.00028 2.07835 R13 2.55862 -0.00060 0.00319 0.00000 0.00319 2.56182 R14 2.31663 0.00006 -0.00070 0.00000 -0.00070 2.31593 R15 1.86055 -0.00008 0.00015 0.00000 0.00015 1.86070 R16 2.61495 -0.00005 0.00451 0.00000 0.00451 2.61947 R17 2.29429 -0.00024 -0.00134 0.00000 -0.00134 2.29294 R18 2.83931 -0.00004 0.00057 0.00000 0.00057 2.83988 R19 2.08584 -0.00004 0.00079 0.00000 0.00079 2.08662 R20 2.09591 -0.00005 0.00014 0.00000 0.00014 2.09605 R21 2.09128 0.00005 0.00005 0.00000 0.00005 2.09133 A1 2.09467 -0.00001 -0.00036 0.00000 -0.00036 2.09431 A2 2.10085 -0.00001 0.00017 0.00000 0.00017 2.10102 A3 2.08766 0.00002 0.00019 0.00000 0.00019 2.08786 A4 2.09049 0.00001 -0.00033 0.00000 -0.00033 2.09016 A5 2.10018 0.00001 0.00024 0.00000 0.00024 2.10043 A6 2.09250 -0.00002 0.00008 0.00000 0.00008 2.09258 A7 2.11717 0.00001 0.00126 0.00000 0.00126 2.11842 A8 2.09581 0.00001 -0.00052 0.00000 -0.00052 2.09529 A9 2.07020 -0.00002 -0.00073 0.00000 -0.00073 2.06947 A10 2.05804 0.00003 -0.00085 0.00000 -0.00085 2.05719 A11 2.10188 0.00001 -0.00271 0.00000 -0.00270 2.09918 A12 2.12314 -0.00004 0.00328 0.00000 0.00329 2.12642 A13 2.11095 -0.00007 -0.00056 0.00000 -0.00057 2.11038 A14 2.12071 -0.00003 0.00530 0.00000 0.00530 2.12601 A15 2.04951 0.00010 -0.00453 0.00000 -0.00453 2.04498 A16 2.09499 0.00004 0.00085 0.00000 0.00085 2.09584 A17 2.11656 0.00000 0.00019 0.00000 0.00019 2.11675 A18 2.07163 -0.00004 -0.00104 0.00000 -0.00104 2.07059 A19 1.95830 0.00015 0.00120 0.00000 0.00120 1.95950 A20 2.19344 -0.00008 0.00186 0.00000 0.00186 2.19531 A21 2.13144 -0.00006 -0.00307 0.00000 -0.00307 2.12837 A22 1.86607 -0.00013 0.00033 0.00000 0.00033 1.86640 A23 2.06629 0.00050 0.00414 0.00000 0.00414 2.07043 A24 2.13743 0.00037 0.00004 0.00000 0.00004 2.13746 A25 1.92512 -0.00021 -0.00018 0.00000 -0.00018 1.92494 A26 2.22061 -0.00016 0.00012 0.00000 0.00013 2.22074 A27 1.91831 0.00003 -0.00035 0.00000 -0.00035 1.91795 A28 1.89042 -0.00006 -0.00087 0.00000 -0.00087 1.88956 A29 1.93579 -0.00002 0.00107 0.00000 0.00107 1.93686 A30 1.90911 0.00004 -0.00138 0.00000 -0.00138 1.90773 A31 1.93233 0.00001 0.00035 0.00000 0.00035 1.93268 A32 1.87681 0.00000 0.00113 0.00000 0.00113 1.87794 D1 -0.00588 0.00001 -0.00270 0.00000 -0.00270 -0.00858 D2 3.13970 0.00003 -0.00175 0.00000 -0.00175 3.13794 D3 3.13597 -0.00002 -0.00303 0.00000 -0.00303 3.13294 D4 -0.00164 0.00001 -0.00208 0.00000 -0.00208 -0.00372 D5 -0.00282 0.00000 0.00257 0.00000 0.00257 -0.00025 D6 3.13392 -0.00004 0.00335 0.00000 0.00335 3.13727 D7 3.13852 0.00002 0.00290 0.00000 0.00290 3.14142 D8 -0.00793 -0.00002 0.00368 0.00000 0.00368 -0.00425 D9 0.01161 0.00000 0.00045 0.00000 0.00045 0.01206 D10 -3.13391 0.00001 0.00238 0.00000 0.00238 -3.13153 D11 -3.13395 -0.00002 -0.00049 0.00000 -0.00049 -3.13444 D12 0.00371 -0.00001 0.00144 0.00000 0.00144 0.00515 D13 -0.00836 -0.00001 0.00188 0.00000 0.00188 -0.00648 D14 -3.13336 0.00003 0.01472 0.00000 0.01473 -3.11863 D15 3.13711 -0.00001 -0.00002 0.00000 -0.00002 3.13708 D16 0.01211 0.00002 0.01282 0.00000 0.01283 0.02493 D17 -0.00049 0.00001 -0.00201 0.00000 -0.00201 -0.00250 D18 -3.07195 0.00008 -0.00555 0.00000 -0.00555 -3.07750 D19 3.12430 -0.00002 -0.01513 0.00000 -0.01513 3.10917 D20 0.05284 0.00005 -0.01868 0.00000 -0.01868 0.03416 D21 0.17107 -0.00006 -0.05099 0.00000 -0.05099 0.12008 D22 -2.96790 -0.00012 -0.05934 0.00000 -0.05934 -3.02724 D23 -2.95330 -0.00002 -0.03757 0.00000 -0.03757 -2.99087 D24 0.19092 -0.00009 -0.04593 0.00000 -0.04593 0.14499 D25 0.00601 0.00000 -0.00019 0.00000 -0.00019 0.00583 D26 -3.13085 0.00003 -0.00095 0.00000 -0.00095 -3.13180 D27 3.08024 -0.00007 0.00357 0.00000 0.00358 3.08382 D28 -0.05662 -0.00004 0.00282 0.00000 0.00282 -0.05380 D29 -1.41875 0.00015 0.06091 0.00000 0.06091 -1.35784 D30 1.79061 0.00022 0.05735 0.00000 0.05735 1.84796 D31 -3.11708 -0.00006 -0.01187 0.00000 -0.01187 -3.12895 D32 0.02200 0.00000 -0.00388 0.00000 -0.00388 0.01812 D33 -0.11343 -0.00005 -0.00728 0.00000 -0.00728 -0.12071 D34 3.03600 -0.00012 -0.00545 0.00000 -0.00545 3.03055 D35 2.91063 0.00005 -0.01402 0.00000 -0.01402 2.89661 D36 -1.28771 0.00007 -0.01641 0.00000 -0.01641 -1.30412 D37 0.76805 0.00003 -0.01495 0.00000 -0.01495 0.75311 D38 -0.22266 -0.00004 -0.01208 0.00000 -0.01208 -0.23474 D39 1.86219 -0.00001 -0.01448 0.00000 -0.01448 1.84772 D40 -2.36523 -0.00005 -0.01301 0.00000 -0.01301 -2.37824 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.151796 0.001800 NO RMS Displacement 0.029445 0.001200 NO Predicted change in Energy=-4.675019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:03:50 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937193 -2.317505 0.104182 2 6 0 -2.793754 -1.259917 -0.252046 3 6 0 -2.303398 0.051993 -0.282109 4 6 0 -0.951216 0.341286 0.025988 5 6 0 -0.103629 -0.742858 0.376221 6 6 0 -0.594016 -2.057409 0.417784 7 6 0 -0.461085 1.753979 0.014811 8 8 0 -1.466899 2.645370 -0.162838 9 8 0 0.703606 2.109480 0.152839 10 8 0 1.217306 -0.544837 0.766414 11 6 0 2.167249 -0.290023 -0.210378 12 8 0 1.916030 -0.354008 -1.395734 13 6 0 3.488372 0.045570 0.422412 14 1 0 -2.313796 -3.351341 0.139035 15 1 0 -3.846851 -1.457673 -0.502316 16 1 0 -2.970518 0.882704 -0.550444 17 1 0 0.093050 -2.867508 0.702871 18 1 0 -1.058407 3.541254 -0.169281 19 1 0 4.290246 -0.000088 -0.335319 20 1 0 3.427043 1.075395 0.829816 21 1 0 3.707711 -0.635679 1.266533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406800 0.000000 3 C 2.428548 1.400879 0.000000 4 C 2.836799 2.456847 1.416690 0.000000 5 C 2.432174 2.810488 2.429850 1.420012 0.000000 6 C 1.403610 2.433826 2.803821 2.456589 1.403656 7 C 4.331727 3.820488 2.525675 1.495345 2.548056 8 O 4.992254 4.125503 2.727555 2.368626 3.691772 9 O 5.155034 4.873222 3.669401 2.425085 2.972770 10 O 3.678555 4.199667 3.721689 2.456814 1.391522 11 C 4.588690 5.055095 4.484284 3.190493 2.388733 12 O 4.577378 4.930594 4.382758 3.275031 2.714784 13 C 5.926394 6.451690 5.834466 4.467051 3.677802 14 H 1.100846 2.181136 3.429308 3.937625 3.427138 15 H 2.180354 1.100344 2.170214 3.449646 3.910818 16 H 3.426022 2.170510 1.098696 2.168637 3.423480 17 H 2.186966 3.439455 3.903413 3.441659 2.158592 18 H 5.930607 5.105832 3.706436 3.207712 4.422984 19 H 6.659172 7.195634 6.594064 5.264979 4.512664 20 H 6.388532 6.732194 5.926355 4.511564 3.997179 21 H 6.003710 6.705580 6.245367 4.919249 3.915412 6 7 8 9 10 6 C 0.000000 7 C 3.834936 0.000000 8 O 4.818213 1.355654 0.000000 9 O 4.372296 1.225536 2.257858 0.000000 10 O 2.385436 2.943886 4.271521 2.772320 0.000000 11 C 3.338087 3.337184 4.671812 2.834041 1.386162 12 O 3.534226 3.476194 4.686204 3.152272 2.280245 13 C 4.592215 4.322386 5.626384 3.476682 2.371636 14 H 2.170162 5.432519 6.063737 6.239028 4.553982 15 H 3.433250 4.695268 4.755457 5.818975 5.299871 16 H 3.902498 2.715858 2.349064 3.936848 4.616261 17 H 1.099816 4.705171 5.794369 5.044375 2.581238 18 H 5.648480 1.893418 0.984640 2.293126 4.769752 19 H 5.353106 5.076858 6.338211 4.189577 3.309611 20 H 5.114015 4.030168 5.234583 2.990776 2.740823 21 H 4.609397 4.965494 6.291659 4.219106 2.541748 11 12 13 14 15 11 C 0.000000 12 O 1.213374 0.000000 13 C 1.502802 2.436715 0.000000 14 H 5.438154 5.406565 6.729373 0.000000 15 H 6.133354 5.935239 7.544559 2.519438 0.000000 16 H 5.280870 5.111000 6.585174 4.339793 2.499528 17 H 3.432164 3.747676 4.482509 2.518912 4.354645 18 H 5.008515 5.052180 5.765683 7.012768 5.733725 19 H 2.146343 2.624241 1.104193 7.420868 8.268300 20 H 2.129190 3.046215 1.109180 7.282198 7.816684 21 H 2.161889 3.221355 1.106684 6.701091 7.802301 16 17 18 19 20 16 H 0.000000 17 H 5.002033 0.000000 18 H 3.296869 6.569530 0.000000 19 H 7.317396 5.188100 6.416911 0.000000 20 H 6.547598 5.165085 5.215162 1.805359 0.000000 21 H 7.085593 4.285387 6.498015 1.819136 1.788091 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308692 -1.957972 -0.054054 2 6 0 2.973210 -0.748872 0.220863 3 6 0 2.259575 0.456473 0.202642 4 6 0 0.870498 0.487151 -0.074005 5 6 0 0.219649 -0.746156 -0.341929 6 6 0 0.933503 -1.954715 -0.335059 7 6 0 0.138814 1.790581 -0.116048 8 8 0 0.975244 2.852754 -0.016194 9 8 0 -1.073367 1.928444 -0.232448 10 8 0 -1.124538 -0.804185 -0.697076 11 6 0 -2.080647 -0.667071 0.297157 12 8 0 -1.793470 -0.621515 1.475176 13 6 0 -3.455203 -0.603083 -0.306925 14 1 0 2.861135 -2.910157 -0.050511 15 1 0 4.050422 -0.745122 0.445264 16 1 0 2.775663 1.404572 0.407319 17 1 0 0.393740 -2.886959 -0.556807 18 1 0 0.415118 3.662195 -0.040239 19 1 0 -4.217811 -0.747299 0.478488 20 1 0 -3.586730 0.397863 -0.766366 21 1 0 -3.571039 -1.357086 -1.108679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1159554 0.7418269 0.4909368 Leave Link 202 at Tue Nov 11 02:03:51 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.6208404517 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2074 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7724 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.888 Ang**2 GePol: Cavity volume = 203.908 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 454 Leave Link 301 at Tue Nov 11 02:03:52 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.71114044465 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 233 234 234 234. Leave Link 302 at Tue Nov 11 02:04:53 2003, MaxMem= 12582912 cpu: 60.3 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:04:53 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.583103794834 Leave Link 401 at Tue Nov 11 02:04:57 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 46 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10617D-09 Emax= 0.56905D-09 E= -648.283976675652 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.283976675652 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 5.63D-03 BMatP= 5.63D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.97D-04 MaxDP=2.15D-02 OVMax= 2.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.97D-04 CP: 1.00D+00 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15893D-09 Emax= 0.83227D-09 E= -648.291789800638 Delta-E= -0.007813124986 Rises=F Damp=F DIIS: error= 5.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291789800638 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 5.47D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.63D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: 0.724D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.720D-02 0.993D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=4.91D-03 DE=-7.81D-03 OVMax= 6.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 9.54D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14108D-09 Emax= 0.76492D-09 E= -648.291626721963 Delta-E= 0.000163078675 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291789800638 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.404D-02 0.654D+00 0.350D+00 Coeff-En: 0.000D+00 0.736D+00 0.264D+00 Coeff: -0.853D-03 0.719D+00 0.282D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=4.05D-03 DE= 1.63D-04 OVMax= 5.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.47D-05 CP: 1.00D+00 9.63D-01 3.92D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12777D-09 Emax= 0.64160D-09 E= -648.291859568056 Delta-E= -0.000232846093 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291859568056 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.267D-03 0.261D+00 0.146D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.267D-03 0.261D+00 0.145D+00 0.594D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=5.00D-04 DE=-2.33D-04 OVMax= 8.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 1.00D+00 9.71D-01 3.82D-01 5.76D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19135D-09 Emax= 0.97302D-09 E= -648.291865318852 Delta-E= -0.000005750796 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291865318852 IErMin= 5 ErrMin= 5.86D-05 ErrMax= 5.86D-05 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-05 0.165D+00 0.923D-01 0.405D+00 0.338D+00 Coeff: 0.496D-05 0.165D+00 0.923D-01 0.405D+00 0.338D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=2.33D-04 DE=-5.75D-06 OVMax= 2.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 9.71D-01 3.81D-01 6.08D-01 4.04D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13035D-09 Emax= 0.82113D-09 E= -648.291866477875 Delta-E= -0.000001159023 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291866477875 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05 0.535D-01 0.303D-01 0.134D+00 0.142D+00 0.640D+00 Coeff: -0.323D-05 0.535D-01 0.303D-01 0.134D+00 0.142D+00 0.640D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=4.14D-05 DE=-1.16D-06 OVMax= 6.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.17D-01 CP: 7.50D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14373D-09 Emax= 0.53561D-09 E= -648.291866479335 Delta-E= -0.000000001461 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291866479335 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 8.33D-06 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-05 0.166D-01 0.958D-02 0.429D-01 0.584D-01 0.494D+00 Coeff-Com: 0.379D+00 Coeff: -0.846D-05 0.166D-01 0.958D-02 0.429D-01 0.584D-01 0.494D+00 Coeff: 0.379D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=3.06D-05 DE=-1.46D-09 OVMax= 3.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 9.71D-01 3.83D-01 6.09D-01 4.14D-01 CP: 8.23D-01 4.48D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96887D-10 Emax= 0.47314D-09 E= -648.291866489196 Delta-E= -0.000000009861 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291866489196 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-05 0.470D-02 0.279D-02 0.127D-01 0.216D-01 0.250D+00 Coeff-Com: 0.255D+00 0.453D+00 Coeff: -0.573D-05 0.470D-02 0.279D-02 0.127D-01 0.216D-01 0.250D+00 Coeff: 0.255D+00 0.453D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=6.35D-06 DE=-9.86D-09 OVMax= 5.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.28D-01 4.67D-01 5.18D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11949D-09 Emax= 0.53990D-09 E= -648.291866490066 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291866490066 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 8.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05 0.969D-03 0.576D-03 0.278D-02 0.591D-02 0.813D-01 Coeff-Com: 0.932D-01 0.219D+00 0.596D+00 Coeff: -0.209D-05 0.969D-03 0.576D-03 0.278D-02 0.591D-02 0.813D-01 Coeff: 0.932D-01 0.219D+00 0.596D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=1.24D-06 DE=-8.69D-10 OVMax= 2.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.29D-01 4.74D-01 5.31D-01 6.62D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15069D-09 Emax= 0.59904D-09 E= -648.291866490000 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291866490066 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-06 0.313D-03 0.184D-03 0.960D-03 0.242D-02 0.366D-01 Coeff-Com: 0.438D-01 0.114D+00 0.394D+00 0.407D+00 Coeff: -0.981D-06 0.313D-03 0.184D-03 0.960D-03 0.242D-02 0.366D-01 Coeff: 0.438D-01 0.114D+00 0.394D+00 0.407D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=6.52D-07 DE= 6.56D-11 OVMax= 1.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 9.71D-01 3.82D-01 6.08D-01 4.18D-01 CP: 8.29D-01 4.74D-01 5.41D-01 6.89D-01 4.68D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20509D-09 Emax= 0.94322D-09 E= -648.291866490045 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291866490066 IErMin=11 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-06 0.415D-04 0.218D-04 0.154D-03 0.517D-03 0.876D-02 Coeff-Com: 0.111D-01 0.316D-01 0.132D+00 0.216D+00 0.600D+00 Coeff: -0.233D-06 0.415D-04 0.218D-04 0.154D-03 0.517D-03 0.876D-02 Coeff: 0.111D-01 0.316D-01 0.132D+00 0.216D+00 0.600D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.11D-07 DE=-4.50D-11 OVMax= 3.04D-07 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15745D-09 Emax= 0.62262D-09 Error on total polarization charges = 0.01978 SCF Done: E(RB-VWN5+P8) = -648.291866490 A.U. after 11 cycles Convg = 0.3308D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417176100187D+02 PE=-3.071261836012D+03 EE= 1.002631519051D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272787 (a.u.) = -648.291866 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277266 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.97 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.43 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.16 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.03 0.005 -0.09 1.46 -0.96 4 C4 2.55 0.004 -0.03 0.65 -0.24 5 C5 2.80 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.59 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.21 0.112 -1.51 1.99 -1.15 10 O10 5.70 0.049 -0.41 1.03 -0.56 11 C11 3.29 -0.010 -0.01 0.77 -0.27 12 O12 14.28 0.157 -3.14 2.33 -1.53 13 C13 14.61 -0.018 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.05 -0.047 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.27 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.22 -0.030 -0.09 0.93 -0.57 21 H21 5.33 -0.035 -0.25 0.93 -0.76 Added spheres: 45.05 0.035 -1.81 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291866490 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:09:21 2003, MaxMem= 12582912 cpu: 263.2 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:09:43 2003, MaxMem= 12582912 cpu: 21.7 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:09:43 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:10:12 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.26702783D-01-9.03357658D-02-7.25108224D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007450 0.000222253 0.000040441 2 6 0.000142085 -0.000163339 0.000099888 3 6 0.000154016 -0.000037586 -0.000062804 4 6 -0.000688748 -0.000149685 0.000054644 5 6 0.001029067 -0.000103857 -0.000060700 6 6 -0.000121102 0.000413076 -0.000077832 7 6 -0.001476884 0.001424101 0.000228517 8 8 0.000862902 -0.001070946 -0.000029840 9 8 0.000764510 -0.000154055 -0.000019937 10 8 -0.000115597 0.000131172 -0.000754954 11 6 -0.000627815 -0.000179225 0.001036560 12 8 0.000008007 -0.000130661 -0.000430530 13 6 -0.000039381 0.000067247 -0.000306941 14 1 0.000081794 0.000119753 -0.000081033 15 1 0.000151116 0.000040482 0.000109020 16 1 0.000148345 -0.000152161 0.000058319 17 1 -0.000043008 0.000097946 -0.000030322 18 1 0.000111830 -0.000343966 -0.000015427 19 1 -0.000213735 -0.000031697 0.000172513 20 1 -0.000084827 -0.000057855 0.000078285 21 1 -0.000035126 0.000059002 -0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476884 RMS 0.000425794 Leave Link 716 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001650497 RMS 0.000313990 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 Eigenvalues --- 0.00148 0.00773 0.01400 0.01738 0.01856 Eigenvalues --- 0.02062 0.02113 0.02122 0.02134 0.02148 Eigenvalues --- 0.02159 0.02166 0.02274 0.03874 0.05325 Eigenvalues --- 0.07294 0.07473 0.07614 0.14338 0.15887 Eigenvalues --- 0.15990 0.15999 0.16001 0.16011 0.16077 Eigenvalues --- 0.16585 0.20091 0.21996 0.22517 0.24142 Eigenvalues --- 0.24568 0.24940 0.25387 0.25877 0.26844 Eigenvalues --- 0.31148 0.32818 0.33147 0.34027 0.34245 Eigenvalues --- 0.34622 0.34934 0.34949 0.35023 0.35979 Eigenvalues --- 0.37770 0.41480 0.42568 0.44316 0.45665 Eigenvalues --- 0.46292 0.47538 0.48973 0.51329 0.52888 Eigenvalues --- 0.91382 0.950471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31225239D-05. Quartic linear search produced a step of 0.30127. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.02145013 RMS(Int)= 0.00024579 Iteration 2 RMS(Cart)= 0.00036377 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65847 -0.00036 -0.00003 -0.00049 -0.00053 2.65794 R2 2.65244 -0.00028 -0.00001 -0.00054 -0.00055 2.65189 R3 2.08030 -0.00014 -0.00002 -0.00025 -0.00027 2.08002 R4 2.64728 -0.00018 0.00000 -0.00033 -0.00033 2.64695 R5 2.07935 -0.00018 -0.00002 -0.00036 -0.00038 2.07897 R6 2.67716 -0.00040 -0.00005 -0.00036 -0.00041 2.67675 R7 2.07623 -0.00022 -0.00002 -0.00047 -0.00050 2.07574 R8 2.68343 -0.00031 -0.00006 0.00008 0.00002 2.68346 R9 2.82579 -0.00005 0.00002 -0.00015 -0.00014 2.82565 R10 2.65252 -0.00057 -0.00008 -0.00051 -0.00059 2.65193 R11 2.62960 -0.00113 -0.00002 -0.00250 -0.00252 2.62708 R12 2.07835 -0.00011 -0.00001 -0.00015 -0.00016 2.07819 R13 2.56182 -0.00165 -0.00015 -0.00283 -0.00297 2.55884 R14 2.31593 0.00068 0.00003 0.00096 0.00099 2.31692 R15 1.86070 -0.00026 -0.00001 -0.00027 -0.00028 1.86042 R16 2.61947 -0.00114 -0.00021 -0.00077 -0.00098 2.61849 R17 2.29294 0.00042 0.00006 0.00027 0.00033 2.29327 R18 2.83988 -0.00034 -0.00003 -0.00131 -0.00133 2.83855 R19 2.08662 -0.00028 -0.00004 -0.00054 -0.00057 2.08605 R20 2.09605 -0.00002 -0.00001 -0.00005 -0.00005 2.09599 R21 2.09133 -0.00004 0.00000 -0.00016 -0.00016 2.09117 A1 2.09431 0.00002 0.00002 -0.00016 -0.00015 2.09416 A2 2.10102 0.00000 -0.00001 0.00015 0.00015 2.10117 A3 2.08786 -0.00002 -0.00001 0.00001 0.00000 2.08786 A4 2.09016 -0.00002 0.00002 -0.00015 -0.00013 2.09003 A5 2.10043 0.00001 -0.00001 0.00020 0.00019 2.10062 A6 2.09258 0.00000 0.00000 -0.00006 -0.00006 2.09252 A7 2.11842 -0.00010 -0.00006 0.00034 0.00028 2.11871 A8 2.09529 0.00008 0.00002 -0.00016 -0.00013 2.09515 A9 2.06947 0.00003 0.00003 -0.00018 -0.00015 2.06933 A10 2.05719 0.00010 0.00004 -0.00019 -0.00015 2.05704 A11 2.09918 0.00050 0.00013 0.00083 0.00096 2.10014 A12 2.12642 -0.00060 -0.00015 -0.00076 -0.00091 2.12552 A13 2.11038 -0.00001 0.00003 -0.00037 -0.00035 2.11004 A14 2.12601 -0.00026 -0.00024 0.00236 0.00212 2.12813 A15 2.04498 0.00026 0.00021 -0.00212 -0.00191 2.04306 A16 2.09584 0.00002 -0.00004 0.00054 0.00050 2.09634 A17 2.11675 0.00002 -0.00001 0.00023 0.00022 2.11697 A18 2.07059 -0.00004 0.00005 -0.00077 -0.00072 2.06986 A19 1.95950 -0.00014 -0.00005 0.00044 0.00038 1.95988 A20 2.19531 -0.00035 -0.00009 -0.00128 -0.00137 2.19394 A21 2.12837 0.00049 0.00014 0.00085 0.00099 2.12936 A22 1.86640 -0.00045 -0.00002 -0.00157 -0.00159 1.86481 A23 2.07043 -0.00024 -0.00019 0.00205 0.00186 2.07229 A24 2.13746 0.00025 0.00000 0.00102 0.00101 2.13848 A25 1.92494 -0.00034 0.00001 -0.00139 -0.00138 1.92356 A26 2.22074 0.00009 -0.00001 0.00036 0.00035 2.22109 A27 1.91795 0.00000 0.00002 0.00044 0.00046 1.91841 A28 1.88956 -0.00007 0.00004 -0.00120 -0.00116 1.88840 A29 1.93686 -0.00002 -0.00005 0.00014 0.00009 1.93695 A30 1.90773 0.00010 0.00006 0.00032 0.00039 1.90812 A31 1.93268 0.00002 -0.00002 0.00041 0.00039 1.93307 A32 1.87794 -0.00003 -0.00005 -0.00017 -0.00022 1.87772 D1 -0.00858 0.00003 0.00012 0.00016 0.00028 -0.00830 D2 3.13794 0.00002 0.00008 0.00040 0.00048 3.13843 D3 3.13294 0.00005 0.00014 0.00112 0.00126 3.13420 D4 -0.00372 0.00005 0.00010 0.00137 0.00146 -0.00226 D5 -0.00025 -0.00002 -0.00012 0.00083 0.00071 0.00046 D6 3.13727 0.00000 -0.00015 0.00126 0.00111 3.13838 D7 3.14142 -0.00004 -0.00013 -0.00013 -0.00027 3.14115 D8 -0.00425 -0.00003 -0.00017 0.00030 0.00014 -0.00412 D9 0.01206 -0.00004 -0.00002 -0.00246 -0.00248 0.00958 D10 -3.13153 -0.00001 -0.00011 0.00012 0.00001 -3.13152 D11 -3.13444 -0.00004 0.00002 -0.00271 -0.00268 -3.13712 D12 0.00515 -0.00001 -0.00007 -0.00012 -0.00019 0.00496 D13 -0.00648 0.00004 -0.00009 0.00367 0.00358 -0.00290 D14 -3.11863 0.00000 -0.00068 0.00781 0.00714 -3.11150 D15 3.13708 0.00001 0.00000 0.00112 0.00112 3.13821 D16 0.02493 -0.00003 -0.00059 0.00526 0.00468 0.02961 D17 -0.00250 -0.00003 0.00009 -0.00266 -0.00256 -0.00506 D18 -3.07750 0.00001 0.00026 -0.00020 0.00006 -3.07744 D19 3.10917 0.00004 0.00070 -0.00684 -0.00614 3.10303 D20 0.03416 0.00008 0.00086 -0.00438 -0.00352 0.03065 D21 0.12008 -0.00020 0.00234 -0.04556 -0.04322 0.07686 D22 -3.02724 0.00010 0.00273 -0.04529 -0.04256 -3.06980 D23 -2.99087 -0.00026 0.00173 -0.04126 -0.03954 -3.03041 D24 0.14499 0.00004 0.00211 -0.04099 -0.03888 0.10611 D25 0.00583 0.00002 0.00001 0.00046 0.00047 0.00630 D26 -3.13180 0.00000 0.00004 0.00004 0.00008 -3.13172 D27 3.08382 -0.00004 -0.00016 -0.00172 -0.00188 3.08194 D28 -0.05380 -0.00005 -0.00013 -0.00215 -0.00227 -0.05608 D29 -1.35784 -0.00018 -0.00280 0.03314 0.03034 -1.32750 D30 1.84796 -0.00013 -0.00263 0.03545 0.03282 1.88078 D31 -3.12895 0.00018 0.00055 -0.00320 -0.00265 -3.13160 D32 0.01812 -0.00010 0.00018 -0.00345 -0.00327 0.01485 D33 -0.12071 -0.00027 0.00033 -0.01989 -0.01956 -0.14027 D34 3.03055 -0.00031 0.00025 -0.01812 -0.01787 3.01268 D35 2.89661 0.00001 0.00064 -0.00860 -0.00796 2.88866 D36 -1.30412 0.00009 0.00075 -0.00867 -0.00791 -1.31203 D37 0.75311 -0.00001 0.00069 -0.00952 -0.00883 0.74427 D38 -0.23474 -0.00003 0.00056 -0.00672 -0.00617 -0.24091 D39 1.84772 0.00005 0.00067 -0.00679 -0.00613 1.84159 D40 -2.37824 -0.00005 0.00060 -0.00764 -0.00704 -2.38529 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.086760 0.001800 NO RMS Displacement 0.021459 0.001200 NO Predicted change in Energy=-5.925977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945485 -2.320150 0.107718 2 6 0 -2.797887 -1.258194 -0.244365 3 6 0 -2.300402 0.050772 -0.277313 4 6 0 -0.946048 0.333243 0.026549 5 6 0 -0.102278 -0.755625 0.371352 6 6 0 -0.599697 -2.067143 0.414555 7 6 0 -0.449387 1.743612 0.021531 8 8 0 -1.442435 2.637103 -0.199972 9 8 0 0.712159 2.093795 0.198751 10 8 0 1.219969 -0.567714 0.757328 11 6 0 2.163541 -0.280223 -0.215829 12 8 0 1.912036 -0.325600 -1.402162 13 6 0 3.479817 0.061049 0.422325 14 1 0 -2.327081 -3.351960 0.143723 15 1 0 -3.853211 -1.449978 -0.488956 16 1 0 -2.964174 0.884853 -0.542402 17 1 0 0.084874 -2.880720 0.695382 18 1 0 -1.028595 3.530382 -0.196138 19 1 0 4.282884 0.034200 -0.334599 20 1 0 3.405805 1.084718 0.842849 21 1 0 3.705444 -0.628233 1.258113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406521 0.000000 3 C 2.428062 1.400703 0.000000 4 C 2.836540 2.456700 1.416474 0.000000 5 C 2.432006 2.810336 2.429566 1.420025 0.000000 6 C 1.403320 2.433231 2.802970 2.456087 1.403343 7 C 4.331270 3.820601 2.526118 1.495271 2.547360 8 O 4.992203 4.124628 2.726022 2.367590 3.692294 9 O 5.153084 4.873664 3.670981 2.424633 2.968551 10 O 3.676021 4.198014 3.721024 2.457110 1.390189 11 C 4.598922 5.056976 4.476619 3.178778 2.388456 12 O 4.597656 4.938988 4.376251 3.262504 2.718039 13 C 5.933211 6.449376 5.822416 4.451854 3.674365 14 H 1.100701 2.180854 3.428785 3.937220 3.426736 15 H 2.180055 1.100144 2.169853 3.449236 3.910468 16 H 3.425263 2.170052 1.098433 2.168136 3.422946 17 H 2.186766 3.438899 3.902477 3.440886 2.157789 18 H 5.929733 5.105210 3.705639 3.205947 4.421534 19 H 6.673169 7.198315 6.583555 5.249912 4.511301 20 H 6.385127 6.719900 5.906319 4.491066 3.989463 21 H 6.009908 6.704297 6.236086 4.906889 3.911690 6 7 8 9 10 6 C 0.000000 7 C 3.833916 0.000000 8 O 4.818483 1.354081 0.000000 9 O 4.368174 1.226060 2.257530 0.000000 10 O 2.382639 2.944550 4.275005 2.766498 0.000000 11 C 3.350515 3.313553 4.638330 2.813245 1.385645 12 O 3.555592 3.447442 4.634150 3.139442 2.280564 13 C 4.601272 4.293052 5.590338 3.441217 2.369490 14 H 2.169783 5.431898 6.063794 6.236686 4.550835 15 H 3.432576 4.695278 4.753902 5.820127 5.297997 16 H 3.901384 2.716550 2.345917 3.940340 4.615875 17 H 1.099732 4.703611 5.794886 5.038446 2.577262 18 H 5.647051 1.890875 0.984493 2.291276 4.770695 19 H 5.368098 5.044135 6.290668 4.156497 3.306970 20 H 5.114852 3.996399 5.196422 2.947681 2.741482 21 H 4.616958 4.941396 6.268101 4.182276 2.536145 11 12 13 14 15 11 C 0.000000 12 O 1.213549 0.000000 13 C 1.502095 2.436429 0.000000 14 H 5.452571 5.433114 6.741388 0.000000 15 H 6.135490 5.944430 7.542343 2.519304 0.000000 16 H 5.268540 5.097235 6.567676 4.339036 2.498936 17 H 3.451630 3.777149 4.500467 2.518714 4.354101 18 H 4.970999 4.997039 5.722285 7.012004 5.733078 19 H 2.145829 2.624893 1.103889 7.442211 8.271799 20 H 2.127694 3.043093 1.109151 7.282779 7.803314 21 H 2.161268 3.222571 1.106597 6.712072 7.801333 16 17 18 19 20 16 H 0.000000 17 H 5.000834 0.000000 18 H 3.296238 6.567865 0.000000 19 H 7.299770 5.213531 6.360367 0.000000 20 H 6.521924 5.174459 5.169591 1.805337 0.000000 21 H 7.072135 4.301034 6.466842 1.819062 1.787855 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348212 -1.921310 -0.052256 2 6 0 2.989319 -0.698017 0.213899 3 6 0 2.251015 0.492161 0.195127 4 6 0 0.860785 0.493839 -0.076268 5 6 0 0.233481 -0.753764 -0.334040 6 6 0 0.971965 -1.947053 -0.325366 7 6 0 0.103181 1.781926 -0.128274 8 8 0 0.911477 2.859256 0.011564 9 8 0 -1.107841 1.893989 -0.283487 10 8 0 -1.109072 -0.843433 -0.683523 11 6 0 -2.066816 -0.684427 0.305142 12 8 0 -1.783102 -0.612047 1.482838 13 6 0 -3.438919 -0.637338 -0.304288 14 1 0 2.919596 -2.862074 -0.047107 15 1 0 4.067354 -0.671115 0.431687 16 1 0 2.748667 1.451205 0.392946 17 1 0 0.449599 -2.890873 -0.539253 18 1 0 0.334069 3.655806 -0.024949 19 1 0 -4.203683 -0.772269 0.480250 20 1 0 -3.572590 0.355494 -0.780350 21 1 0 -3.548034 -1.404391 -1.094403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1219265 0.7419752 0.4924370 Leave Link 202 at Tue Nov 11 02:10:13 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2932844723 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2089 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7792 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.519 Ang**2 GePol: Cavity volume = 203.806 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 457 Leave Link 301 at Tue Nov 11 02:10:15 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70840247994 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:11:15 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:11:15 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586493831757 Leave Link 401 at Tue Nov 11 02:11:19 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 40 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20576D-09 Emax= 0.98214D-09 E= -648.288504226084 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.288504226084 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.05D-04 MaxDP=1.17D-02 OVMax= 1.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-04 CP: 1.00D+00 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11719D-09 Emax= 0.59184D-09 E= -648.291840469202 Delta-E= -0.003336243118 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291840469202 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.101D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.101D-01 0.990D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=4.40D-03 DE=-3.34D-03 OVMax= 5.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.68D-05 CP: 1.00D+00 9.51D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13451D-09 Emax= 0.57968D-09 E= -648.291721701690 Delta-E= 0.000118767512 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291840469202 IErMin= 2 ErrMin= 4.12D-04 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 4.66D-05 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.341D-02 0.690D+00 0.313D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: -0.790D-03 0.755D+00 0.245D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=3.08D-03 DE= 1.19D-04 OVMax= 3.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 9.63D-01 4.15D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17538D-09 Emax= 0.96932D-09 E= -648.291873793259 Delta-E= -0.000152091569 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291873793259 IErMin= 4 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.257D+00 0.585D-01 0.685D+00 Coeff: -0.191D-03 0.257D+00 0.585D-01 0.685D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.63D-04 DE=-1.52D-04 OVMax= 3.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 1.00D+00 9.71D-01 3.47D-01 6.63D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16838D-09 Emax= 0.84017D-09 E= -648.291875843238 Delta-E= -0.000002049979 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291875843238 IErMin= 5 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-05 0.155D+00 0.321D-01 0.447D+00 0.366D+00 Coeff: -0.314D-05 0.155D+00 0.321D-01 0.447D+00 0.366D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.32D-04 DE=-2.05D-06 OVMax= 1.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 9.71D-01 3.48D-01 6.97D-01 4.53D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13203D-09 Emax= 0.61608D-09 E= -648.291876181630 Delta-E= -0.000000338392 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291876181630 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.65D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-05 0.612D-01 0.118D-01 0.182D+00 0.200D+00 0.545D+00 Coeff: 0.575D-05 0.612D-01 0.118D-01 0.182D+00 0.200D+00 0.545D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=3.23D-05 DE=-3.38D-07 OVMax= 5.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.57D-01 CP: 6.28D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12406D-09 Emax= 0.91892D-09 E= -648.291876189112 Delta-E= -0.000000007482 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291876189112 IErMin= 6 ErrMin= 5.65D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-05 0.178D-01 0.299D-02 0.559D-01 0.829D-01 0.408D+00 Coeff-Com: 0.432D+00 Coeff: -0.588D-05 0.178D-01 0.299D-02 0.559D-01 0.829D-01 0.408D+00 Coeff: 0.432D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=2.27D-05 DE=-7.48D-09 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.62D-01 CP: 7.29D-01 5.18D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.65581D-10 Emax= 0.64185D-09 E= -648.291876193907 Delta-E= -0.000000004795 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291876193907 IErMin= 8 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 6.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-05 0.548D-02 0.745D-03 0.184D-01 0.352D-01 0.226D+00 Coeff-Com: 0.308D+00 0.407D+00 Coeff: -0.621D-05 0.548D-02 0.745D-03 0.184D-01 0.352D-01 0.226D+00 Coeff: 0.308D+00 0.407D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.46D-06 DE=-4.80D-09 OVMax= 5.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.69D-01 CP: 7.27D-01 5.36D-01 4.83D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14402D-09 Emax= 0.98926D-09 E= -648.291876194641 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291876194641 IErMin= 9 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-05 0.152D-02 0.168D-03 0.535D-02 0.118D-01 0.836D-01 Coeff-Com: 0.122D+00 0.202D+00 0.574D+00 Coeff: -0.283D-05 0.152D-02 0.168D-03 0.535D-02 0.118D-01 0.836D-01 Coeff: 0.122D+00 0.202D+00 0.574D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=9.00D-07 DE=-7.33D-10 OVMax= 1.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.68D-01 CP: 7.28D-01 5.43D-01 4.91D-01 6.84D-01 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20739D-09 Emax= 0.84810D-09 E= -648.291876194593 Delta-E= 0.000000000048 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291876194641 IErMin=10 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.463D-03 0.381D-04 0.172D-02 0.438D-02 0.336D-01 Coeff-Com: 0.507D-01 0.960D-01 0.391D+00 0.422D+00 Coeff: -0.123D-05 0.463D-03 0.381D-04 0.172D-02 0.438D-02 0.336D-01 Coeff: 0.507D-01 0.960D-01 0.391D+00 0.422D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.35D-07 DE= 4.81D-11 OVMax= 1.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.16D-09 CP: 1.00D+00 9.71D-01 3.48D-01 7.00D-01 4.68D-01 CP: 7.29D-01 5.41D-01 4.97D-01 7.25D-01 4.97D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18021D-09 Emax= 0.70548D-09 E= -648.291876194666 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -648.291876194666 IErMin=11 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-06 0.106D-03 0.464D-05 0.421D-03 0.125D-02 0.102D-01 Coeff-Com: 0.157D-01 0.327D-01 0.156D+00 0.230D+00 0.554D+00 Coeff: -0.355D-06 0.106D-03 0.464D-05 0.421D-03 0.125D-02 0.102D-01 Coeff: 0.157D-01 0.327D-01 0.156D+00 0.230D+00 0.554D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=9.92D-08 DE=-7.36D-11 OVMax= 2.61D-07 QIter: Polarization charges converged after 11 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16390D-09 Emax= 0.69491D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291876195 A.U. after 11 cycles Convg = 0.2892D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417280460824D+02 PE=-3.072606533860D+03 EE= 1.003293327110D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272933 (a.u.) = -648.291876 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277363 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.89 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.70 0.005 -0.03 0.65 -0.24 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.72 0.003 -0.11 1.60 -0.89 7 C7 6.57 -0.022 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.10 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.03 -0.009 -0.01 0.77 -0.28 12 O12 14.00 0.155 -3.11 2.32 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.50 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.06 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.030 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.39 0.036 -1.79 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291876195 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:15:37 2003, MaxMem= 12582912 cpu: 257.6 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:15:59 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:16:00 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:16:29 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.30113285D-01-7.17407398D-02-7.09793600D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032939 0.000110056 0.000000021 2 6 0.000050407 -0.000091025 0.000041267 3 6 0.000153883 0.000018200 -0.000044051 4 6 -0.000392509 -0.000060221 0.000033153 5 6 0.000517428 -0.000311080 0.000284611 6 6 -0.000066873 0.000119444 -0.000156557 7 6 -0.000619892 0.000478055 0.000076377 8 8 0.000496236 -0.000376509 0.000035708 9 8 0.000192800 0.000094952 -0.000123927 10 8 -0.000010206 0.000319939 -0.000616269 11 6 -0.000388317 -0.000251448 0.000664450 12 8 -0.000050581 -0.000014232 -0.000110173 13 6 0.000213562 0.000028066 -0.000181693 14 1 0.000014928 0.000018016 -0.000033543 15 1 0.000037837 0.000008517 0.000046469 16 1 0.000031133 -0.000028182 0.000029586 17 1 -0.000025848 0.000038918 -0.000027568 18 1 -0.000014398 -0.000057370 -0.000023672 19 1 -0.000029298 -0.000019510 0.000061582 20 1 -0.000090772 -0.000045316 0.000039694 21 1 0.000013419 0.000020731 0.000004532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664450 RMS 0.000219424 Leave Link 716 at Tue Nov 11 02:16:29 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000643332 RMS 0.000122773 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 Trust test= 1.64D+00 RLast= 1.00D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00170 0.00769 0.01323 0.01711 0.01833 Eigenvalues --- 0.02078 0.02118 0.02121 0.02140 0.02153 Eigenvalues --- 0.02166 0.02203 0.02286 0.03777 0.05402 Eigenvalues --- 0.07278 0.07365 0.07606 0.13857 0.15879 Eigenvalues --- 0.15989 0.15999 0.16000 0.16006 0.16048 Eigenvalues --- 0.16609 0.19626 0.21998 0.22457 0.24415 Eigenvalues --- 0.24480 0.25042 0.25047 0.26401 0.26669 Eigenvalues --- 0.31305 0.32664 0.33063 0.34024 0.34289 Eigenvalues --- 0.34593 0.34939 0.34953 0.35013 0.35918 Eigenvalues --- 0.37509 0.40303 0.41494 0.43985 0.45520 Eigenvalues --- 0.46299 0.48040 0.48657 0.51290 0.52614 Eigenvalues --- 0.91343 0.951621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.96359616D-05. Quartic linear search produced a step of -0.23770. Iteration 1 RMS(Cart)= 0.01741710 RMS(Int)= 0.00019665 Iteration 2 RMS(Cart)= 0.00025967 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65794 -0.00018 0.00013 -0.00056 -0.00043 2.65751 R2 2.65189 -0.00007 0.00013 -0.00012 0.00001 2.65190 R3 2.08002 -0.00002 0.00007 -0.00008 -0.00002 2.08000 R4 2.64695 -0.00005 0.00008 0.00002 0.00010 2.64704 R5 2.07897 -0.00005 0.00009 -0.00013 -0.00004 2.07893 R6 2.67675 -0.00018 0.00010 -0.00077 -0.00068 2.67607 R7 2.07574 -0.00005 0.00012 -0.00012 0.00000 2.07574 R8 2.68346 0.00019 -0.00001 0.00025 0.00025 2.68370 R9 2.82565 0.00015 0.00003 0.00096 0.00099 2.82665 R10 2.65193 -0.00013 0.00014 -0.00072 -0.00058 2.65136 R11 2.62708 -0.00035 0.00060 -0.00102 -0.00042 2.62666 R12 2.07819 -0.00005 0.00004 -0.00005 -0.00001 2.07818 R13 2.55884 -0.00064 0.00071 -0.00268 -0.00197 2.55687 R14 2.31692 0.00019 -0.00024 0.00048 0.00024 2.31716 R15 1.86042 -0.00006 0.00007 -0.00008 -0.00001 1.86041 R16 2.61849 -0.00064 0.00023 -0.00309 -0.00286 2.61563 R17 2.29327 0.00012 -0.00008 0.00060 0.00052 2.29379 R18 2.83855 0.00007 0.00032 0.00006 0.00038 2.83893 R19 2.08605 -0.00007 0.00014 -0.00034 -0.00021 2.08584 R20 2.09599 -0.00002 0.00001 -0.00006 -0.00005 2.09594 R21 2.09117 0.00000 0.00004 0.00019 0.00023 2.09139 A1 2.09416 0.00002 0.00003 0.00016 0.00020 2.09436 A2 2.10117 -0.00001 -0.00003 -0.00013 -0.00017 2.10100 A3 2.08786 -0.00001 0.00000 -0.00003 -0.00003 2.08783 A4 2.09003 -0.00001 0.00003 0.00008 0.00011 2.09014 A5 2.10062 0.00000 -0.00005 -0.00006 -0.00010 2.10052 A6 2.09252 0.00001 0.00001 -0.00002 -0.00001 2.09252 A7 2.11871 0.00003 -0.00007 -0.00038 -0.00044 2.11826 A8 2.09515 0.00000 0.00003 0.00023 0.00026 2.09541 A9 2.06933 -0.00002 0.00004 0.00015 0.00019 2.06951 A10 2.05704 0.00001 0.00004 0.00046 0.00049 2.05753 A11 2.10014 -0.00008 -0.00023 0.00060 0.00036 2.10050 A12 2.12552 0.00007 0.00022 -0.00084 -0.00064 2.12488 A13 2.11004 -0.00012 0.00008 -0.00028 -0.00020 2.10984 A14 2.12813 0.00003 -0.00050 -0.00215 -0.00265 2.12547 A15 2.04306 0.00009 0.00045 0.00237 0.00283 2.04589 A16 2.09634 0.00007 -0.00012 -0.00002 -0.00014 2.09620 A17 2.11697 -0.00003 -0.00005 -0.00021 -0.00026 2.11671 A18 2.06986 -0.00004 0.00017 0.00023 0.00040 2.07026 A19 1.95988 -0.00004 -0.00009 -0.00033 -0.00043 1.95945 A20 2.19394 0.00008 0.00033 -0.00040 -0.00008 2.19386 A21 2.12936 -0.00004 -0.00023 0.00076 0.00052 2.12987 A22 1.86481 -0.00001 0.00038 -0.00013 0.00025 1.86506 A23 2.07229 0.00010 -0.00044 -0.00071 -0.00115 2.07113 A24 2.13848 -0.00008 -0.00024 0.00000 -0.00025 2.13823 A25 1.92356 0.00010 0.00033 0.00039 0.00072 1.92428 A26 2.22109 -0.00002 -0.00008 -0.00036 -0.00044 2.22064 A27 1.91841 0.00007 -0.00011 0.00086 0.00075 1.91916 A28 1.88840 -0.00012 0.00028 -0.00065 -0.00038 1.88802 A29 1.93695 0.00002 -0.00002 -0.00044 -0.00047 1.93648 A30 1.90812 0.00006 -0.00009 0.00129 0.00120 1.90932 A31 1.93307 -0.00003 -0.00009 -0.00019 -0.00029 1.93279 A32 1.87772 -0.00001 0.00005 -0.00088 -0.00083 1.87689 D1 -0.00830 0.00003 -0.00007 0.00245 0.00238 -0.00592 D2 3.13843 0.00001 -0.00011 0.00175 0.00164 3.14006 D3 3.13420 0.00004 -0.00030 0.00237 0.00207 3.13628 D4 -0.00226 0.00002 -0.00035 0.00167 0.00133 -0.00093 D5 0.00046 0.00000 -0.00017 -0.00108 -0.00125 -0.00079 D6 3.13838 0.00000 -0.00026 -0.00215 -0.00242 3.13596 D7 3.14115 -0.00001 0.00006 -0.00100 -0.00094 3.14021 D8 -0.00412 -0.00001 -0.00003 -0.00207 -0.00211 -0.00622 D9 0.00958 -0.00003 0.00059 -0.00105 -0.00046 0.00911 D10 -3.13152 -0.00003 0.00000 -0.00195 -0.00196 -3.13348 D11 -3.13712 -0.00001 0.00064 -0.00036 0.00028 -3.13685 D12 0.00496 -0.00001 0.00004 -0.00126 -0.00121 0.00375 D13 -0.00290 -0.00001 -0.00085 -0.00167 -0.00252 -0.00542 D14 -3.11150 -0.00006 -0.00170 -0.00897 -0.01066 -3.12216 D15 3.13821 -0.00001 -0.00027 -0.00078 -0.00105 3.13716 D16 0.02961 -0.00006 -0.00111 -0.00808 -0.00919 0.02042 D17 -0.00506 0.00004 0.00061 0.00306 0.00367 -0.00139 D18 -3.07744 0.00000 -0.00001 0.00407 0.00406 -3.07338 D19 3.10303 0.00009 0.00146 0.01049 0.01195 3.11498 D20 0.03065 0.00006 0.00084 0.01151 0.01234 0.04299 D21 0.07686 -0.00005 0.01027 0.02121 0.03149 0.10835 D22 -3.06980 0.00013 0.01012 0.02565 0.03577 -3.03404 D23 -3.03041 -0.00010 0.00940 0.01360 0.02300 -3.00741 D24 0.10611 0.00008 0.00924 0.01804 0.02728 0.13339 D25 0.00630 -0.00004 -0.00011 -0.00172 -0.00184 0.00446 D26 -3.13172 -0.00004 -0.00002 -0.00068 -0.00070 -3.13241 D27 3.08194 0.00000 0.00045 -0.00286 -0.00242 3.07953 D28 -0.05608 0.00000 0.00054 -0.00182 -0.00128 -0.05735 D29 -1.32750 -0.00013 -0.00721 -0.02896 -0.03617 -1.36367 D30 1.88078 -0.00016 -0.00780 -0.02789 -0.03569 1.84509 D31 -3.13160 0.00010 0.00063 0.00542 0.00605 -3.12555 D32 0.01485 -0.00007 0.00078 0.00117 0.00195 0.01680 D33 -0.14027 0.00001 0.00465 0.00391 0.00856 -0.13171 D34 3.01268 -0.00001 0.00425 0.00128 0.00553 3.01821 D35 2.88866 0.00002 0.00189 0.00875 0.01064 2.89930 D36 -1.31203 0.00007 0.00188 0.01042 0.01230 -1.29973 D37 0.74427 -0.00001 0.00210 0.00870 0.01080 0.75507 D38 -0.24091 0.00000 0.00147 0.00596 0.00743 -0.23348 D39 1.84159 0.00004 0.00146 0.00763 0.00909 1.85068 D40 -2.38529 -0.00003 0.00167 0.00591 0.00759 -2.37770 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.082650 0.001800 NO RMS Displacement 0.017455 0.001200 NO Predicted change in Energy=-1.189152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:16:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938610 -2.317778 0.100510 2 6 0 -2.795792 -1.258165 -0.246065 3 6 0 -2.304077 0.053151 -0.273982 4 6 0 -0.951013 0.339656 0.030186 5 6 0 -0.102867 -0.746581 0.373083 6 6 0 -0.594247 -2.060244 0.409835 7 6 0 -0.456049 1.751131 0.017600 8 8 0 -1.455517 2.643285 -0.171713 9 8 0 0.710384 2.101618 0.159482 10 8 0 1.216673 -0.550186 0.763277 11 6 0 2.166357 -0.295857 -0.211008 12 8 0 1.919884 -0.369337 -1.397271 13 6 0 3.481946 0.054607 0.424046 14 1 0 -2.315427 -3.351522 0.130559 15 1 0 -3.850336 -1.453614 -0.491015 16 1 0 -2.971133 0.885402 -0.536572 17 1 0 0.093150 -2.872123 0.688639 18 1 0 -1.042570 3.536929 -0.181203 19 1 0 4.287237 0.012564 -0.329659 20 1 0 3.407963 1.085323 0.826919 21 1 0 3.703893 -0.620074 1.272792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406292 0.000000 3 C 2.427986 1.400754 0.000000 4 C 2.835886 2.456126 1.416116 0.000000 5 C 2.431647 2.810143 2.429730 1.420155 0.000000 6 C 1.403323 2.433174 2.803135 2.455796 1.403038 7 C 4.331383 3.820965 2.526532 1.495798 2.547484 8 O 4.991957 4.125916 2.727509 2.366854 3.690211 9 O 5.152835 4.872974 3.670297 2.425174 2.969720 10 O 3.676880 4.197604 3.719624 2.455219 1.389967 11 C 4.586498 5.054720 4.484480 3.190619 2.386147 12 O 4.574685 4.934865 4.391141 3.283650 2.714404 13 C 5.925818 6.448443 5.827977 4.459542 3.673607 14 H 1.100691 2.180537 3.428641 3.936558 3.426361 15 H 2.179766 1.100120 2.169876 3.448701 3.910254 16 H 3.425250 2.170257 1.098434 2.167934 3.423126 17 H 2.186605 3.438680 3.902636 3.440837 2.157760 18 H 5.929573 5.105969 3.706307 3.205561 4.420263 19 H 6.661584 7.196599 6.591674 5.260774 4.510339 20 H 6.379233 6.717872 5.908025 4.493493 3.985947 21 H 6.007852 6.705221 6.240308 4.912566 3.913682 6 7 8 9 10 6 C 0.000000 7 C 3.833996 0.000000 8 O 4.816967 1.353039 0.000000 9 O 4.368733 1.226189 2.257038 0.000000 10 O 2.384246 2.941104 4.267676 2.766398 0.000000 11 C 3.334583 3.334583 4.664555 2.829312 1.384130 12 O 3.527840 3.484724 4.687346 3.161010 2.279294 13 C 4.592184 4.307111 5.606668 3.455691 2.369033 14 H 2.169759 5.432045 6.063706 6.236433 4.552312 15 H 3.432441 4.695771 4.756227 5.819191 5.297548 16 H 3.901551 2.717028 2.349547 3.939194 4.613918 17 H 1.099725 4.703870 5.792953 5.039750 2.580556 18 H 5.646119 1.890132 0.984486 2.291076 4.764527 19 H 5.354649 5.063790 6.318612 4.171004 3.307501 20 H 5.107469 4.003610 5.203647 2.958928 2.735086 21 H 4.614412 4.950075 6.273406 4.196208 2.539834 11 12 13 14 15 11 C 0.000000 12 O 1.213823 0.000000 13 C 1.502296 2.436588 0.000000 14 H 5.435084 5.400514 6.730333 0.000000 15 H 6.133466 5.940741 7.541514 2.518801 0.000000 16 H 5.281588 5.122228 6.576872 4.338955 2.499213 17 H 3.427055 3.735227 4.485499 2.518435 4.353715 18 H 4.998835 5.051125 5.741440 7.011998 5.734549 19 H 2.146469 2.624881 1.103780 7.424556 8.270176 20 H 2.127566 3.045888 1.109124 7.275143 7.801670 21 H 2.161202 3.220992 1.106718 6.708033 7.802063 16 17 18 19 20 16 H 0.000000 17 H 5.000997 0.000000 18 H 3.297915 6.566767 0.000000 19 H 7.313590 5.191215 6.391402 0.000000 20 H 6.526251 5.164155 5.180147 1.805992 0.000000 21 H 7.077869 4.295396 6.474850 1.818892 1.787388 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317377 -1.947481 -0.052997 2 6 0 2.977922 -0.735044 0.214086 3 6 0 2.259106 0.467065 0.195376 4 6 0 0.869731 0.490955 -0.077479 5 6 0 0.222950 -0.745833 -0.339913 6 6 0 0.941649 -1.950775 -0.329901 7 6 0 0.129334 1.790080 -0.116179 8 8 0 0.956190 2.855048 -0.002760 9 8 0 -1.084163 1.918739 -0.236225 10 8 0 -1.119292 -0.809052 -0.695440 11 6 0 -2.075797 -0.677049 0.296271 12 8 0 -1.791987 -0.642405 1.475940 13 6 0 -3.447695 -0.601160 -0.311205 14 1 0 2.873213 -2.897490 -0.045920 15 1 0 4.055945 -0.725885 0.433285 16 1 0 2.771592 1.417732 0.395751 17 1 0 0.405109 -2.885916 -0.546768 18 1 0 0.389543 3.659868 -0.022469 19 1 0 -4.214126 -0.746263 0.469730 20 1 0 -3.569966 0.403395 -0.765159 21 1 0 -3.564751 -1.348625 -1.118930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1176693 0.7424978 0.4914729 Leave Link 202 at Tue Nov 11 02:16:30 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9914396774 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7693 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.740 Ang**2 GePol: Cavity volume = 203.869 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:16:32 2003, MaxMem= 12582912 cpu: 1.1 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70890006209 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:17:32 2003, MaxMem= 12582912 cpu: 60.3 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:17:33 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584631318263 Leave Link 401 at Tue Nov 11 02:17:36 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22948D-09 Emax= 0.75624D-09 E= -648.289066434874 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.289066434874 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 2.07D-03 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.61D-04 MaxDP=1.15D-02 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 1.00D+00 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24483D-09 Emax= 0.95367D-09 E= -648.291834925541 Delta-E= -0.002768490667 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291834925541 IErMin= 2 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.157D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D-01 0.984D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.84D-05 MaxDP=4.35D-03 DE=-2.77D-03 OVMax= 5.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.60D-05 CP: 1.00D+00 9.47D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12371D-09 Emax= 0.75021D-09 E= -648.291706751806 Delta-E= 0.000128173735 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291834925541 IErMin= 2 ErrMin= 4.13D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 4.82D-05 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.425D-02 0.693D+00 0.312D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.995D-03 0.757D+00 0.244D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=2.98D-03 DE= 1.28D-04 OVMax= 3.86D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 9.60D-01 4.06D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.89315D-10 Emax= 0.52629D-09 E= -648.291869040385 Delta-E= -0.000162288578 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291869040385 IErMin= 4 ErrMin= 9.33D-05 ErrMax= 9.33D-05 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.262D+00 0.487D-01 0.690D+00 Coeff: -0.236D-03 0.262D+00 0.487D-01 0.690D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.73D-04 DE=-1.62D-04 OVMax= 3.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.42D-06 CP: 1.00D+00 9.69D-01 3.29D-01 6.80D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16366D-09 Emax= 0.63667D-09 E= -648.291871460868 Delta-E= -0.000002420484 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291871460868 IErMin= 5 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 3.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-05 0.160D+00 0.270D-01 0.455D+00 0.358D+00 Coeff: -0.835D-05 0.160D+00 0.270D-01 0.455D+00 0.358D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.32D-04 DE=-2.42D-06 OVMax= 1.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 9.69D-01 3.30D-01 7.08D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20620D-09 Emax= 0.76918D-09 E= -648.291871788642 Delta-E= -0.000000327774 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291871788642 IErMin= 6 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.688D-01 0.116D-01 0.198D+00 0.191D+00 0.530D+00 Coeff: -0.181D-05 0.688D-01 0.116D-01 0.198D+00 0.191D+00 0.530D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=3.10D-05 DE=-3.28D-07 OVMax= 5.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 9.69D-01 3.31D-01 7.09D-01 4.41D-01 CP: 6.55D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19933D-09 Emax= 0.77998D-09 E= -648.291871792649 Delta-E= -0.000000004007 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291871792649 IErMin= 7 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-05 0.192D-01 0.329D-02 0.567D-01 0.725D-01 0.421D+00 Coeff-Com: 0.428D+00 Coeff: -0.616D-05 0.192D-01 0.329D-02 0.567D-01 0.725D-01 0.421D+00 Coeff: 0.428D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.81D-05 DE=-4.01D-09 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 9.69D-01 3.30D-01 7.10D-01 4.39D-01 CP: 7.48D-01 5.11D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10977D-09 Emax= 0.51240D-09 E= -648.291871796920 Delta-E= -0.000000004271 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291871796920 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-05 0.535D-02 0.944D-03 0.164D-01 0.275D-01 0.221D+00 Coeff-Com: 0.286D+00 0.443D+00 Coeff: -0.585D-05 0.535D-02 0.944D-03 0.164D-01 0.275D-01 0.221D+00 Coeff: 0.286D+00 0.443D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.60D-06 DE=-4.27D-09 OVMax= 4.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.55D-01 5.28D-01 5.20D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14151D-09 Emax= 0.81708D-09 E= -648.291871797248 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291871797248 IErMin= 9 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.148D-02 0.259D-03 0.470D-02 0.955D-02 0.883D-01 Coeff-Com: 0.122D+00 0.238D+00 0.536D+00 Coeff: -0.270D-05 0.148D-02 0.259D-03 0.470D-02 0.955D-02 0.883D-01 Coeff: 0.122D+00 0.238D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.01D-06 DE=-3.28D-10 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.55D-01 5.32D-01 5.15D-01 6.01D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12076D-09 Emax= 0.62261D-09 E= -648.291871797240 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291871797248 IErMin=10 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.387D-03 0.652D-04 0.129D-02 0.323D-02 0.334D-01 Coeff-Com: 0.483D-01 0.108D+00 0.352D+00 0.454D+00 Coeff: -0.107D-05 0.387D-03 0.652D-04 0.129D-02 0.323D-02 0.334D-01 Coeff: 0.483D-01 0.108D+00 0.352D+00 0.454D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.52D-07 DE= 7.96D-12 OVMax= 8.33D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 5.12D-09 CP: 1.00D+00 9.69D-01 3.30D-01 7.09D-01 4.45D-01 CP: 7.56D-01 5.32D-01 5.30D-01 6.50D-01 5.12D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19386D-09 Emax= 0.92208D-09 E= -648.291871797203 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -648.291871797248 IErMin=11 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-06 0.975D-04 0.146D-04 0.349D-03 0.106D-02 0.118D-01 Coeff-Com: 0.177D-01 0.422D-01 0.159D+00 0.264D+00 0.504D+00 Coeff: -0.381D-06 0.975D-04 0.146D-04 0.349D-03 0.106D-02 0.118D-01 Coeff: 0.177D-01 0.422D-01 0.159D+00 0.264D+00 0.504D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=1.28D-07 DE= 3.71D-11 OVMax= 2.41D-07 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14877D-09 Emax= 0.76315D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291871797 A.U. after 11 cycles Convg = 0.2710D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322204442D+02 PE=-3.072002812556D+03 EE= 1.002987280637D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272824 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277310 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.77 0.108 -1.44 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.21 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291871797 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:21:59 2003, MaxMem= 12582912 cpu: 261.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:22:20 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:22:21 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:22:50 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.37489188D-01-6.17571107D-02-7.27081141D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032204 -0.000025676 0.000014459 2 6 -0.000031080 -0.000035363 -0.000016167 3 6 0.000026424 0.000032477 0.000023052 4 6 0.000039330 -0.000021944 0.000025298 5 6 -0.000019569 -0.000022153 0.000019374 6 6 0.000001235 0.000003928 -0.000010096 7 6 -0.000079893 -0.000042279 0.000016690 8 8 0.000012767 0.000063450 -0.000049337 9 8 0.000067398 -0.000058703 0.000013174 10 8 0.000014257 0.000101910 -0.000090088 11 6 0.000036667 0.000058585 0.000168469 12 8 -0.000062504 -0.000048493 -0.000085017 13 6 0.000065782 0.000004075 -0.000013938 14 1 0.000019204 0.000021591 -0.000001533 15 1 0.000024378 0.000005624 0.000015520 16 1 0.000018679 -0.000022150 0.000010679 17 1 -0.000018341 0.000020830 -0.000013044 18 1 -0.000030225 -0.000004898 -0.000001203 19 1 -0.000039446 0.000001096 0.000004965 20 1 -0.000018863 -0.000048705 -0.000002199 21 1 0.000006003 0.000016796 -0.000029059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168469 RMS 0.000042509 Leave Link 716 at Tue Nov 11 02:22:50 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130054 RMS 0.000037863 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 Trust test=-3.70D-01 RLast= 8.64D-02 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.75862. Iteration 1 RMS(Cart)= 0.01326825 RMS(Int)= 0.00011376 Iteration 2 RMS(Cart)= 0.00014886 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 -0.00001 0.00033 0.00000 0.00033 2.65784 R2 2.65190 0.00001 -0.00001 0.00000 -0.00001 2.65189 R3 2.08000 -0.00003 0.00002 0.00000 0.00002 2.08002 R4 2.64704 0.00002 -0.00007 0.00000 -0.00007 2.64697 R5 2.07893 -0.00003 0.00003 0.00000 0.00003 2.07896 R6 2.67607 -0.00003 0.00051 0.00000 0.00051 2.67658 R7 2.07574 -0.00003 0.00000 0.00000 0.00000 2.07574 R8 2.68370 -0.00009 -0.00019 0.00000 -0.00019 2.68352 R9 2.82665 -0.00005 -0.00075 0.00000 -0.00075 2.82589 R10 2.65136 0.00000 0.00044 0.00000 0.00044 2.65180 R11 2.62666 0.00001 0.00032 0.00000 0.00032 2.62698 R12 2.07818 -0.00003 0.00001 0.00000 0.00001 2.07819 R13 2.55687 0.00006 0.00149 0.00000 0.00149 2.55837 R14 2.31716 0.00005 -0.00018 0.00000 -0.00018 2.31698 R15 1.86041 -0.00002 0.00001 0.00000 0.00001 1.86042 R16 2.61563 -0.00006 0.00217 0.00000 0.00217 2.61780 R17 2.29379 0.00010 -0.00039 0.00000 -0.00039 2.29340 R18 2.83893 0.00000 -0.00029 0.00000 -0.00029 2.83864 R19 2.08584 -0.00004 0.00016 0.00000 0.00016 2.08600 R20 2.09594 -0.00004 0.00004 0.00000 0.00004 2.09598 R21 2.09139 -0.00003 -0.00017 0.00000 -0.00017 2.09122 A1 2.09436 -0.00001 -0.00015 0.00000 -0.00015 2.09421 A2 2.10100 0.00001 0.00013 0.00000 0.00013 2.10113 A3 2.08783 0.00000 0.00002 0.00000 0.00002 2.08785 A4 2.09014 -0.00002 -0.00008 0.00000 -0.00008 2.09006 A5 2.10052 0.00001 0.00008 0.00000 0.00008 2.10059 A6 2.09252 0.00001 0.00000 0.00000 0.00000 2.09252 A7 2.11826 0.00000 0.00034 0.00000 0.00034 2.11860 A8 2.09541 0.00000 -0.00020 0.00000 -0.00020 2.09522 A9 2.06951 0.00000 -0.00014 0.00000 -0.00014 2.06937 A10 2.05753 0.00002 -0.00037 0.00000 -0.00037 2.05716 A11 2.10050 0.00007 -0.00027 0.00000 -0.00027 2.10022 A12 2.12488 -0.00009 0.00048 0.00000 0.00049 2.12537 A13 2.10984 0.00000 0.00015 0.00000 0.00015 2.10999 A14 2.12547 -0.00009 0.00201 0.00000 0.00201 2.12749 A15 2.04589 0.00010 -0.00214 0.00000 -0.00214 2.04375 A16 2.09620 0.00001 0.00011 0.00000 0.00011 2.09631 A17 2.11671 -0.00001 0.00020 0.00000 0.00020 2.11691 A18 2.07026 0.00000 -0.00030 0.00000 -0.00030 2.06996 A19 1.95945 0.00008 0.00032 0.00000 0.00032 1.95978 A20 2.19386 -0.00013 0.00006 0.00000 0.00006 2.19392 A21 2.12987 0.00005 -0.00039 0.00000 -0.00039 2.12948 A22 1.86506 0.00005 -0.00019 0.00000 -0.00019 1.86487 A23 2.07113 -0.00007 0.00088 0.00000 0.00088 2.07201 A24 2.13823 -0.00010 0.00019 0.00000 0.00019 2.13842 A25 1.92428 0.00008 -0.00055 0.00000 -0.00055 1.92373 A26 2.22064 0.00002 0.00034 0.00000 0.00034 2.22098 A27 1.91916 -0.00002 -0.00057 0.00000 -0.00057 1.91859 A28 1.88802 -0.00002 0.00029 0.00000 0.00029 1.88831 A29 1.93648 0.00002 0.00035 0.00000 0.00035 1.93684 A30 1.90932 0.00002 -0.00091 0.00000 -0.00091 1.90841 A31 1.93279 0.00000 0.00022 0.00000 0.00022 1.93301 A32 1.87689 0.00000 0.00063 0.00000 0.00063 1.87752 D1 -0.00592 0.00000 -0.00181 0.00000 -0.00181 -0.00772 D2 3.14006 0.00000 -0.00124 0.00000 -0.00124 3.13882 D3 3.13628 0.00001 -0.00157 0.00000 -0.00157 3.13470 D4 -0.00093 0.00001 -0.00101 0.00000 -0.00101 -0.00194 D5 -0.00079 0.00000 0.00095 0.00000 0.00095 0.00016 D6 3.13596 0.00001 0.00183 0.00000 0.00183 3.13780 D7 3.14021 -0.00001 0.00071 0.00000 0.00071 3.14092 D8 -0.00622 0.00000 0.00160 0.00000 0.00160 -0.00462 D9 0.00911 0.00000 0.00035 0.00000 0.00035 0.00946 D10 -3.13348 -0.00001 0.00148 0.00000 0.00148 -3.13199 D11 -3.13685 0.00000 -0.00021 0.00000 -0.00021 -3.13706 D12 0.00375 0.00000 0.00092 0.00000 0.00092 0.00467 D13 -0.00542 0.00000 0.00191 0.00000 0.00191 -0.00351 D14 -3.12216 -0.00002 0.00809 0.00000 0.00809 -3.11407 D15 3.13716 0.00000 0.00080 0.00000 0.00080 3.13795 D16 0.02042 -0.00001 0.00697 0.00000 0.00697 0.02739 D17 -0.00139 0.00001 -0.00278 0.00000 -0.00278 -0.00417 D18 -3.07338 -0.00003 -0.00308 0.00000 -0.00308 -3.07646 D19 3.11498 0.00002 -0.00907 0.00000 -0.00907 3.10591 D20 0.04299 -0.00001 -0.00936 0.00000 -0.00936 0.03363 D21 0.10835 -0.00003 -0.02389 0.00000 -0.02389 0.08446 D22 -3.03404 0.00000 -0.02713 0.00000 -0.02713 -3.06117 D23 -3.00741 -0.00005 -0.01745 0.00000 -0.01745 -3.02486 D24 0.13339 -0.00002 -0.02069 0.00000 -0.02069 0.11269 D25 0.00446 0.00000 0.00139 0.00000 0.00139 0.00586 D26 -3.13241 -0.00001 0.00053 0.00000 0.00053 -3.13189 D27 3.07953 0.00002 0.00183 0.00000 0.00183 3.08136 D28 -0.05735 0.00001 0.00097 0.00000 0.00097 -0.05639 D29 -1.36367 0.00001 0.02744 0.00000 0.02744 -1.33623 D30 1.84509 -0.00002 0.02708 0.00000 0.02708 1.87216 D31 -3.12555 0.00001 -0.00459 0.00000 -0.00459 -3.13014 D32 0.01680 -0.00002 -0.00148 0.00000 -0.00148 0.01532 D33 -0.13171 0.00001 -0.00649 0.00000 -0.00649 -0.13820 D34 3.01821 0.00002 -0.00419 0.00000 -0.00419 3.01401 D35 2.89930 0.00000 -0.00807 0.00000 -0.00807 2.89122 D36 -1.29973 0.00001 -0.00933 0.00000 -0.00933 -1.30906 D37 0.75507 0.00000 -0.00819 0.00000 -0.00819 0.74688 D38 -0.23348 0.00002 -0.00563 0.00000 -0.00563 -0.23911 D39 1.85068 0.00002 -0.00689 0.00000 -0.00689 1.84378 D40 -2.37770 0.00002 -0.00575 0.00000 -0.00575 -2.38346 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.062658 0.001800 NO RMS Displacement 0.013249 0.001200 NO Predicted change in Energy=-1.080595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:22:51 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943837 -2.319584 0.105977 2 6 0 -2.797379 -1.258184 -0.244798 3 6 0 -2.301277 0.051350 -0.276522 4 6 0 -0.947239 0.334787 0.027446 5 6 0 -0.102426 -0.753452 0.371811 6 6 0 -0.598398 -2.065490 0.413446 7 6 0 -0.450977 1.745423 0.020612 8 8 0 -1.445659 2.638600 -0.193156 9 8 0 0.711846 2.095669 0.189345 10 8 0 1.219166 -0.563495 0.758834 11 6 0 2.164222 -0.284007 -0.214693 12 8 0 1.913937 -0.336180 -1.401072 13 6 0 3.480327 0.059513 0.422722 14 1 0 -2.324288 -3.351864 0.140537 15 1 0 -3.852512 -1.450848 -0.489500 16 1 0 -2.965831 0.884994 -0.541025 17 1 0 0.086844 -2.878663 0.693803 18 1 0 -1.031988 3.531963 -0.192528 19 1 0 4.283933 0.028994 -0.333452 20 1 0 3.406304 1.084914 0.838986 21 1 0 3.705078 -0.626254 1.261669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406466 0.000000 3 C 2.428044 1.400715 0.000000 4 C 2.836382 2.456561 1.416387 0.000000 5 C 2.431920 2.810290 2.429606 1.420056 0.000000 6 C 1.403321 2.433217 2.803010 2.456016 1.403270 7 C 4.331305 3.820694 2.526219 1.495399 2.547391 8 O 4.992119 4.124893 2.726333 2.367412 3.691812 9 O 5.153064 4.873548 3.670856 2.424764 2.968809 10 O 3.676229 4.197917 3.720688 2.456654 1.390136 11 C 4.595929 5.056423 4.478501 3.181623 2.387899 12 O 4.592115 4.937972 4.379820 3.267597 2.717159 13 C 5.931441 6.449148 5.823741 4.453691 3.674184 14 H 1.100699 2.180778 3.428751 3.937060 3.426645 15 H 2.179985 1.100138 2.169859 3.449106 3.910417 16 H 3.425260 2.170102 1.098434 2.168087 3.422990 17 H 2.186727 3.438847 3.902516 3.440874 2.157782 18 H 5.929687 5.105375 3.705782 3.205856 4.421238 19 H 6.670385 7.197893 6.585494 5.252515 4.511071 20 H 6.383724 6.719403 5.906699 4.491617 3.988613 21 H 6.009428 6.704530 6.237105 4.908254 3.912175 6 7 8 9 10 6 C 0.000000 7 C 3.833942 0.000000 8 O 4.818120 1.353829 0.000000 9 O 4.368319 1.226091 2.257411 0.000000 10 O 2.383028 2.943714 4.273288 2.766378 0.000000 11 C 3.346687 3.318617 4.644710 2.817002 1.385280 12 O 3.548919 3.456454 4.647070 3.144573 2.280258 13 C 4.599101 4.296409 5.594312 3.444544 2.369380 14 H 2.169777 5.431943 6.063744 6.236674 4.551193 15 H 3.432544 4.695402 4.754402 5.819963 5.297891 16 H 3.901425 2.716664 2.346715 3.940112 4.615404 17 H 1.099730 4.703680 5.794432 5.038758 2.578058 18 H 5.646830 1.890696 0.984491 2.291228 4.769231 19 H 5.364874 5.048847 6.297455 4.159840 3.307103 20 H 5.113098 3.998077 5.198153 2.950214 2.739936 21 H 4.616360 4.943467 6.269439 4.185473 2.537033 11 12 13 14 15 11 C 0.000000 12 O 1.213615 0.000000 13 C 1.502144 2.436468 0.000000 14 H 5.448363 5.425262 6.738745 0.000000 15 H 6.134992 5.943516 7.542140 2.519182 0.000000 16 H 5.271670 5.103243 6.569869 4.339017 2.499003 17 H 3.445737 3.767093 4.496898 2.518647 4.354009 18 H 4.977739 5.010148 5.726904 7.011993 5.733407 19 H 2.145984 2.624889 1.103863 7.437973 8.271397 20 H 2.127663 3.043769 1.109145 7.280969 7.802908 21 H 2.161253 3.222191 1.106627 6.711120 7.801519 16 17 18 19 20 16 H 0.000000 17 H 5.000874 0.000000 18 H 3.296611 6.567610 0.000000 19 H 7.303074 5.208193 6.367862 0.000000 20 H 6.522922 5.172024 5.172089 1.805495 0.000000 21 H 7.073514 4.299701 6.468791 1.819021 1.787743 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340864 -1.927602 -0.052448 2 6 0 2.986629 -0.706883 0.213974 3 6 0 2.252970 0.486179 0.195218 4 6 0 0.862922 0.493176 -0.076570 5 6 0 0.230949 -0.751861 -0.335512 6 6 0 0.964717 -1.947967 -0.326515 7 6 0 0.109413 1.783936 -0.125362 8 8 0 0.922254 2.858328 0.008151 9 8 0 -1.102319 1.899969 -0.272130 10 8 0 -1.111565 -0.835184 -0.686497 11 6 0 -2.068952 -0.682726 0.303032 12 8 0 -1.785143 -0.619472 1.481298 13 6 0 -3.441051 -0.628682 -0.305951 14 1 0 2.908543 -2.870601 -0.046835 15 1 0 4.064681 -0.684232 0.432135 16 1 0 2.754177 1.443235 0.393688 17 1 0 0.438955 -2.889726 -0.541156 18 1 0 0.347368 3.656874 -0.024307 19 1 0 -4.206185 -0.766107 0.477756 20 1 0 -3.572005 0.367046 -0.776674 21 1 0 -3.552113 -1.391035 -1.100373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1208968 0.7421025 0.4922062 Leave Link 202 at Tue Nov 11 02:22:51 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2209228298 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2095 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7816 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.557 Ang**2 GePol: Cavity volume = 203.835 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 456 Leave Link 301 at Tue Nov 11 02:22:53 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70852434717 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:23:53 2003, MaxMem= 12582912 cpu: 59.8 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:23:53 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.586122516852 Leave Link 401 at Tue Nov 11 02:23:57 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12615D-09 Emax= 0.60511D-09 E= -648.290263786819 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290263786819 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.74D-04 MaxDP=8.70D-03 OVMax= 1.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20983D-09 Emax= 0.94370D-09 E= -648.291860374259 Delta-E= -0.001596587440 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291860374259 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.125D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D-01 0.988D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=2.94D-03 DE=-1.60D-03 OVMax= 3.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.04D-05 CP: 1.00D+00 9.48D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10031D-09 Emax= 0.48510D-09 E= -648.291800607348 Delta-E= 0.000059766911 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291860374259 IErMin= 2 ErrMin= 2.73D-04 ErrMax= 7.46D-04 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.51D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.413D-02 0.684D+00 0.320D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.111D-02 0.746D+00 0.255D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=2.15D-03 DE= 5.98D-05 OVMax= 2.81D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 9.61D-01 3.93D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12202D-09 Emax= 0.63371D-09 E= -648.291878327886 Delta-E= -0.000077720538 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291878327886 IErMin= 4 ErrMin= 6.84D-05 ErrMax= 6.84D-05 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.262D+00 0.817D-01 0.656D+00 Coeff: -0.256D-03 0.262D+00 0.817D-01 0.656D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=2.16D-04 DE=-7.77D-05 OVMax= 2.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 9.70D-01 3.41D-01 6.38D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21736D-09 Emax= 0.91764D-09 E= -648.291879285240 Delta-E= -0.000000957354 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291879285240 IErMin= 5 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-05 0.163D+00 0.491D-01 0.442D+00 0.346D+00 Coeff: -0.852D-05 0.163D+00 0.491D-01 0.442D+00 0.346D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.07D-04 DE=-9.57D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 9.70D-01 3.42D-01 6.70D-01 4.12D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16862D-09 Emax= 0.68652D-09 E= -648.291879512857 Delta-E= -0.000000227617 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291879512857 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.659D-01 0.198D-01 0.181D+00 0.174D+00 0.559D+00 Coeff: -0.349D-05 0.659D-01 0.198D-01 0.181D+00 0.174D+00 0.559D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=2.27D-05 DE=-2.28D-07 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.21D-01 CP: 6.75D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12588D-09 Emax= 0.98014D-09 E= -648.291879514635 Delta-E= -0.000000001778 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291879514635 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 5.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-05 0.194D-01 0.592D-02 0.549D-01 0.679D-01 0.436D+00 Coeff-Com: 0.415D+00 Coeff: -0.710D-05 0.194D-01 0.592D-02 0.549D-01 0.679D-01 0.436D+00 Coeff: 0.415D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.50D-05 DE=-1.78D-09 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.18D-01 CP: 7.68D-01 5.05D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.77609D-10 Emax= 0.75210D-09 E= -648.291879516951 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291879516951 IErMin= 8 ErrMin= 9.54D-07 ErrMax= 9.54D-07 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-05 0.523D-02 0.162D-02 0.155D-01 0.247D-01 0.227D+00 Coeff-Com: 0.284D+00 0.442D+00 Coeff: -0.568D-05 0.523D-02 0.162D-02 0.155D-01 0.247D-01 0.227D+00 Coeff: 0.284D+00 0.442D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=4.41D-06 DE=-2.32D-09 OVMax= 3.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 9.70D-01 3.43D-01 6.72D-01 4.25D-01 CP: 7.72D-01 5.20D-01 5.24D-01 QIter: Polarization charges converged after 18 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21268D-09 Emax= 0.96134D-09 E= -648.291879517229 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291879517229 IErMin= 9 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.130D-02 0.396D-03 0.403D-02 0.773D-02 0.832D-01 Coeff-Com: 0.113D+00 0.220D+00 0.570D+00 Coeff: -0.246D-05 0.130D-02 0.396D-03 0.403D-02 0.773D-02 0.832D-01 Coeff: 0.113D+00 0.220D+00 0.570D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=5.87D-07 DE=-2.78D-10 OVMax= 1.11D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 9.70D-01 3.42D-01 6.72D-01 4.25D-01 CP: 7.73D-01 5.27D-01 5.21D-01 6.53D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.21948D-09 Emax= 0.83096D-09 E= -648.291879517180 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291879517229 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.370D-03 0.107D-03 0.121D-02 0.278D-02 0.335D-01 Coeff-Com: 0.478D-01 0.104D+00 0.379D+00 0.431D+00 Coeff: -0.106D-05 0.370D-03 0.107D-03 0.121D-02 0.278D-02 0.335D-01 Coeff: 0.478D-01 0.104D+00 0.379D+00 0.431D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=3.26D-07 DE= 4.93D-11 OVMax= 6.61D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15791D-09 Emax= 0.60299D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291879517 A.U. after 10 cycles Convg = 0.7537D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417290061286D+02 PE=-3.072461790826D+03 EE= 1.003219982350D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272907 (a.u.) = -648.291880 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277356 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.91 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.38 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.11 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.24 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.71 0.003 -0.11 1.60 -0.89 7 C7 6.60 -0.022 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.11 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.04 -0.009 -0.01 0.77 -0.27 12 O12 14.03 0.156 -3.12 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.35 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291879517 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:27:54 2003, MaxMem= 12582912 cpu: 236.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:28:16 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:28:16 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.32136603D-01-6.93720355D-02-7.13893049D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026780 0.000080810 0.000003606 2 6 0.000031226 -0.000077344 0.000026040 3 6 0.000119033 0.000022471 -0.000026361 4 6 -0.000288119 -0.000051866 0.000021882 5 6 0.000393936 -0.000239710 0.000226161 6 6 -0.000050198 0.000091905 -0.000119637 7 6 -0.000482726 0.000362414 0.000058883 8 8 0.000385652 -0.000271661 0.000019862 9 8 0.000149074 0.000053491 -0.000093277 10 8 -0.000002327 0.000259903 -0.000489812 11 6 -0.000309805 -0.000173221 0.000527772 12 8 -0.000037497 -0.000018521 -0.000091227 13 6 0.000179874 0.000015638 -0.000144195 14 1 0.000010649 0.000015121 -0.000025122 15 1 0.000034718 0.000008129 0.000039147 16 1 0.000028739 -0.000027359 0.000024995 17 1 -0.000024569 0.000034443 -0.000025620 18 1 -0.000018265 -0.000049463 -0.000013473 19 1 -0.000032554 -0.000014522 0.000053730 20 1 -0.000071783 -0.000041052 0.000030560 21 1 0.000011723 0.000020394 -0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527772 RMS 0.000170406 Leave Link 716 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000504080 RMS 0.000093689 Search for a local minimum. Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 9 Eigenvalues --- 0.00175 0.00737 0.01294 0.01760 0.01900 Eigenvalues --- 0.02079 0.02115 0.02129 0.02142 0.02155 Eigenvalues --- 0.02165 0.02183 0.02291 0.03929 0.05421 Eigenvalues --- 0.07292 0.07366 0.07597 0.14319 0.15882 Eigenvalues --- 0.15993 0.15999 0.16000 0.16018 0.16106 Eigenvalues --- 0.16577 0.19587 0.21998 0.22411 0.24234 Eigenvalues --- 0.24483 0.24975 0.25140 0.26076 0.26960 Eigenvalues --- 0.31649 0.32766 0.33162 0.34033 0.34283 Eigenvalues --- 0.34575 0.34930 0.34946 0.35007 0.35892 Eigenvalues --- 0.37543 0.40862 0.41533 0.43885 0.45476 Eigenvalues --- 0.46303 0.47589 0.48934 0.51317 0.52171 Eigenvalues --- 0.92454 0.956281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.38913742D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01360874 RMS(Int)= 0.00012084 Iteration 2 RMS(Cart)= 0.00016565 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00014 0.00000 -0.00036 -0.00036 2.65747 R2 2.65189 -0.00005 0.00000 0.00002 0.00002 2.65191 R3 2.08002 -0.00002 0.00000 -0.00004 -0.00004 2.07998 R4 2.64697 -0.00004 0.00000 0.00012 0.00012 2.64708 R5 2.07896 -0.00004 0.00000 -0.00013 -0.00013 2.07883 R6 2.67658 -0.00015 0.00000 -0.00062 -0.00062 2.67596 R7 2.07574 -0.00004 0.00000 -0.00010 -0.00010 2.07564 R8 2.68352 0.00012 0.00000 0.00003 0.00003 2.68355 R9 2.82589 0.00010 0.00000 0.00064 0.00064 2.82653 R10 2.65180 -0.00010 0.00000 -0.00048 -0.00048 2.65132 R11 2.62698 -0.00027 0.00000 -0.00033 -0.00033 2.62664 R12 2.07819 -0.00005 0.00000 -0.00012 -0.00012 2.07807 R13 2.55837 -0.00048 0.00000 -0.00155 -0.00155 2.55681 R14 2.31698 0.00014 0.00000 0.00018 0.00018 2.31716 R15 1.86042 -0.00005 0.00000 -0.00009 -0.00009 1.86033 R16 2.61780 -0.00050 0.00000 -0.00238 -0.00238 2.61542 R17 2.29340 0.00009 0.00000 0.00044 0.00044 2.29384 R18 2.83864 0.00005 0.00000 0.00033 0.00033 2.83897 R19 2.08600 -0.00006 0.00000 -0.00034 -0.00034 2.08566 R20 2.09598 -0.00002 0.00000 -0.00012 -0.00012 2.09586 R21 2.09122 -0.00001 0.00000 0.00008 0.00008 2.09130 A1 2.09421 0.00001 0.00000 0.00014 0.00014 2.09435 A2 2.10113 -0.00001 0.00000 -0.00016 -0.00016 2.10097 A3 2.08785 0.00000 0.00000 0.00002 0.00002 2.08787 A4 2.09006 -0.00001 0.00000 0.00006 0.00006 2.09012 A5 2.10059 0.00000 0.00000 -0.00005 -0.00005 2.10054 A6 2.09252 0.00001 0.00000 0.00000 0.00000 2.09252 A7 2.11860 0.00002 0.00000 -0.00037 -0.00037 2.11823 A8 2.09522 0.00000 0.00000 0.00023 0.00023 2.09544 A9 2.06937 -0.00002 0.00000 0.00015 0.00015 2.06952 A10 2.05716 0.00002 0.00000 0.00048 0.00047 2.05764 A11 2.10022 -0.00004 0.00000 0.00054 0.00053 2.10076 A12 2.12537 0.00003 0.00000 -0.00085 -0.00086 2.12451 A13 2.10999 -0.00009 0.00000 -0.00020 -0.00020 2.10979 A14 2.12749 0.00000 0.00000 -0.00237 -0.00237 2.12512 A15 2.04375 0.00009 0.00000 0.00256 0.00256 2.04631 A16 2.09631 0.00005 0.00000 -0.00008 -0.00008 2.09622 A17 2.11691 -0.00002 0.00000 -0.00026 -0.00026 2.11665 A18 2.06996 -0.00003 0.00000 0.00035 0.00035 2.07031 A19 1.95978 -0.00001 0.00000 0.00003 0.00003 1.95980 A20 2.19392 0.00003 0.00000 -0.00058 -0.00058 2.19334 A21 2.12948 -0.00002 0.00000 0.00056 0.00056 2.13004 A22 1.86487 0.00000 0.00000 0.00037 0.00037 1.86525 A23 2.07201 0.00009 0.00000 -0.00074 -0.00074 2.07127 A24 2.13842 -0.00006 0.00000 -0.00018 -0.00018 2.13824 A25 1.92373 0.00008 0.00000 0.00064 0.00064 1.92436 A26 2.22098 -0.00002 0.00000 -0.00044 -0.00044 2.22055 A27 1.91859 0.00005 0.00000 0.00058 0.00058 1.91918 A28 1.88831 -0.00009 0.00000 -0.00029 -0.00029 1.88801 A29 1.93684 0.00002 0.00000 -0.00035 -0.00035 1.93648 A30 1.90841 0.00005 0.00000 0.00104 0.00104 1.90945 A31 1.93301 -0.00002 0.00000 -0.00026 -0.00026 1.93275 A32 1.87752 -0.00001 0.00000 -0.00072 -0.00072 1.87680 D1 -0.00772 0.00002 0.00000 0.00179 0.00179 -0.00593 D2 3.13882 0.00001 0.00000 0.00143 0.00143 3.14025 D3 3.13470 0.00003 0.00000 0.00162 0.00162 3.13633 D4 -0.00194 0.00002 0.00000 0.00126 0.00126 -0.00068 D5 0.00016 0.00000 0.00000 -0.00088 -0.00088 -0.00072 D6 3.13780 0.00000 0.00000 -0.00171 -0.00171 3.13609 D7 3.14092 -0.00001 0.00000 -0.00071 -0.00071 3.14021 D8 -0.00462 -0.00001 0.00000 -0.00154 -0.00154 -0.00616 D9 0.00946 -0.00002 0.00000 -0.00012 -0.00012 0.00935 D10 -3.13199 -0.00002 0.00000 -0.00151 -0.00151 -3.13351 D11 -3.13706 -0.00001 0.00000 0.00024 0.00024 -3.13682 D12 0.00467 -0.00001 0.00000 -0.00115 -0.00115 0.00352 D13 -0.00351 -0.00001 0.00000 -0.00240 -0.00240 -0.00591 D14 -3.11407 -0.00005 0.00000 -0.00838 -0.00839 -3.12245 D15 3.13795 0.00000 0.00000 -0.00102 -0.00102 3.13693 D16 0.02739 -0.00005 0.00000 -0.00701 -0.00701 0.02038 D17 -0.00417 0.00003 0.00000 0.00331 0.00332 -0.00086 D18 -3.07646 0.00000 0.00000 0.00339 0.00339 -3.07307 D19 3.10591 0.00007 0.00000 0.00942 0.00942 3.11533 D20 0.03363 0.00004 0.00000 0.00949 0.00949 0.04311 D21 0.08446 -0.00003 0.00000 0.02436 0.02436 0.10883 D22 -3.06117 0.00010 0.00000 0.02768 0.02768 -3.03349 D23 -3.02486 -0.00008 0.00000 0.01811 0.01812 -3.00674 D24 0.11269 0.00006 0.00000 0.02143 0.02143 0.13413 D25 0.00586 -0.00003 0.00000 -0.00173 -0.00173 0.00413 D26 -3.13189 -0.00003 0.00000 -0.00092 -0.00092 -3.13281 D27 3.08136 0.00000 0.00000 -0.00198 -0.00198 3.07938 D28 -0.05639 0.00000 0.00000 -0.00117 -0.00117 -0.05756 D29 -1.33623 -0.00009 0.00000 -0.02879 -0.02879 -1.36502 D30 1.87216 -0.00012 0.00000 -0.02862 -0.02862 1.84354 D31 -3.13014 0.00007 0.00000 0.00405 0.00405 -3.12609 D32 0.01532 -0.00005 0.00000 0.00088 0.00088 0.01620 D33 -0.13820 0.00001 0.00000 0.00696 0.00696 -0.13124 D34 3.01401 0.00000 0.00000 0.00529 0.00529 3.01930 D35 2.89122 0.00002 0.00000 0.00914 0.00914 2.90036 D36 -1.30906 0.00005 0.00000 0.01056 0.01056 -1.29850 D37 0.74688 -0.00001 0.00000 0.00930 0.00930 0.75618 D38 -0.23911 0.00000 0.00000 0.00736 0.00736 -0.23176 D39 1.84378 0.00004 0.00000 0.00878 0.00878 1.85256 D40 -2.38346 -0.00002 0.00000 0.00752 0.00752 -2.37594 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.065093 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-6.978781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:28:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938391 -2.317766 0.100412 2 6 0 -2.795838 -1.258367 -0.246093 3 6 0 -2.304421 0.053087 -0.273920 4 6 0 -0.951405 0.339793 0.029992 5 6 0 -0.103058 -0.746107 0.373121 6 6 0 -0.594085 -2.059884 0.409732 7 6 0 -0.456292 1.751149 0.017256 8 8 0 -1.455419 2.643782 -0.171363 9 8 0 0.710451 2.100863 0.158489 10 8 0 1.216323 -0.548816 0.763374 11 6 0 2.166278 -0.295772 -0.210828 12 8 0 1.920180 -0.370625 -1.397108 13 6 0 3.482004 0.054464 0.424125 14 1 0 -2.314954 -3.351591 0.130344 15 1 0 -3.850336 -1.454015 -0.490859 16 1 0 -2.971608 0.885178 -0.536463 17 1 0 0.093474 -2.871611 0.688352 18 1 0 -1.042302 3.537305 -0.180480 19 1 0 4.287133 0.012462 -0.329613 20 1 0 3.408118 1.085024 0.827300 21 1 0 3.703997 -0.620369 1.272671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406274 0.000000 3 C 2.427971 1.400776 0.000000 4 C 2.835793 2.456069 1.416057 0.000000 5 C 2.431652 2.810143 2.429686 1.420074 0.000000 6 C 1.403332 2.433157 2.803083 2.455673 1.403018 7 C 4.331236 3.820997 2.526615 1.495735 2.547096 8 O 4.992403 4.126630 2.728191 2.367053 3.690080 9 O 5.152088 4.872594 3.670125 2.424797 2.968686 10 O 3.677080 4.197609 3.719396 2.454897 1.389959 11 C 4.586245 5.054743 4.484734 3.190907 2.386144 12 O 4.574112 4.934952 4.391850 3.284404 2.714441 13 C 5.925618 6.448567 5.828378 4.460030 3.673715 14 H 1.100677 2.180491 3.428610 3.936452 3.426365 15 H 2.179725 1.100070 2.169855 3.448599 3.910203 16 H 3.425200 2.170252 1.098382 2.167841 3.423012 17 H 2.186526 3.438586 3.902529 3.440687 2.157722 18 H 5.929902 5.106629 3.706947 3.205720 4.419986 19 H 6.661234 7.196559 6.591915 5.261059 4.510326 20 H 6.379068 6.718089 5.908527 4.494053 3.985935 21 H 6.007653 6.705337 6.240720 4.913138 3.913907 6 7 8 9 10 6 C 0.000000 7 C 3.833666 0.000000 8 O 4.817057 1.353007 0.000000 9 O 4.367694 1.226187 2.257113 0.000000 10 O 2.384526 2.940097 4.266688 2.764523 0.000000 11 C 3.334186 3.334633 4.664679 2.828371 1.384022 12 O 3.527010 3.485681 4.688686 3.160946 2.279222 13 C 4.591860 4.307488 5.606899 3.455404 2.369039 14 H 2.169782 5.431884 6.064184 6.235633 4.552603 15 H 3.432391 4.695827 4.757063 5.818899 5.297500 16 H 3.901447 2.717228 2.350493 3.939341 4.613532 17 H 1.099667 4.703459 5.792905 5.038542 2.581045 18 H 5.646041 1.890202 0.984445 2.291377 4.763259 19 H 5.354208 5.063934 6.318686 4.170409 3.307496 20 H 5.107097 4.004192 5.203946 2.959163 2.734500 21 H 4.614150 4.950572 6.273714 4.196167 2.540281 11 12 13 14 15 11 C 0.000000 12 O 1.213848 0.000000 13 C 1.502320 2.436573 0.000000 14 H 5.434692 5.399595 6.729951 0.000000 15 H 6.133481 5.940865 7.541612 2.518746 0.000000 16 H 5.281908 5.123216 6.577379 4.338898 2.499213 17 H 3.426367 3.733755 4.484848 2.518389 4.353591 18 H 4.998839 5.052564 5.741522 7.012356 5.735387 19 H 2.146426 2.624646 1.103684 7.424013 8.270124 20 H 2.127551 3.046452 1.109082 7.274810 7.801885 21 H 2.161183 3.220574 1.106666 6.707627 7.802112 16 17 18 19 20 16 H 0.000000 17 H 5.000836 0.000000 18 H 3.298897 6.566511 0.000000 19 H 7.313941 5.190463 6.391372 0.000000 20 H 6.526921 5.163442 5.180304 1.805964 0.000000 21 H 7.078371 4.294810 6.474972 1.818746 1.787250 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316753 -1.947977 -0.053096 2 6 0 2.977827 -0.735858 0.214028 3 6 0 2.259510 0.466575 0.195312 4 6 0 0.870157 0.490977 -0.077305 5 6 0 0.222875 -0.745380 -0.340091 6 6 0 0.941019 -1.950630 -0.330021 7 6 0 0.129890 1.790112 -0.115737 8 8 0 0.956514 2.855284 -0.002924 9 8 0 -1.083731 1.918236 -0.235082 10 8 0 -1.119382 -0.807404 -0.695738 11 6 0 -2.075905 -0.676617 0.295966 12 8 0 -1.792217 -0.643547 1.475735 13 6 0 -3.447876 -0.600655 -0.311397 14 1 0 2.872173 -2.898212 -0.045968 15 1 0 4.055836 -0.727141 0.433062 16 1 0 2.772333 1.416989 0.395729 17 1 0 0.404117 -2.885518 -0.546790 18 1 0 0.389868 3.660048 -0.022927 19 1 0 -4.214187 -0.745606 0.469548 20 1 0 -3.570025 0.403777 -0.765554 21 1 0 -3.565085 -1.348173 -1.118978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1177549 0.7425016 0.4914800 Leave Link 202 at Tue Nov 11 02:28:47 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0119403746 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7694 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.738 Ang**2 GePol: Cavity volume = 203.864 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:28:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70895462517 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:29:49 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:29:49 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584595631225 Leave Link 401 at Tue Nov 11 02:29:53 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.17633D-09 Emax= 0.78871D-09 E= -648.290148924681 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290148924681 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.83D-04 MaxDP=9.19D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.83D-04 CP: 1.00D+00 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13258D-09 Emax= 0.70107D-09 E= -648.291849626072 Delta-E= -0.001700701391 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291849626072 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 3.21D-04 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.152D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.152D-01 0.985D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=3.37D-03 DE=-1.70D-03 OVMax= 4.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 9.47D-01 QIter: Polarization charges converged after 34 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.96328D-10 Emax= 0.56849D-09 E= -648.291772067878 Delta-E= 0.000077558194 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291849626072 IErMin= 2 ErrMin= 3.21D-04 ErrMax= 8.37D-04 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.94D-05 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.432D-02 0.692D+00 0.312D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.111D-02 0.755D+00 0.246D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=2.35D-03 DE= 7.76D-05 OVMax= 3.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 9.60D-01 4.00D-01 QIter: Polarization charges converged after 33 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14947D-09 Emax= 0.83888D-09 E= -648.291870543625 Delta-E= -0.000098475747 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291870543625 IErMin= 4 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.260D+00 0.558D-01 0.684D+00 Coeff: -0.211D-03 0.260D+00 0.558D-01 0.684D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=2.16D-04 DE=-9.85D-05 OVMax= 2.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 1.00D+00 9.69D-01 3.29D-01 6.75D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12278D-09 Emax= 0.48493D-09 E= -648.291871890022 Delta-E= -0.000001346397 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291871890022 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.161D+00 0.321D-01 0.451D+00 0.356D+00 Coeff: -0.583D-05 0.161D+00 0.321D-01 0.451D+00 0.356D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=9.44D-05 DE=-1.35D-06 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 9.70D-01 3.31D-01 7.01D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16095D-09 Emax= 0.59378D-09 E= -648.291872077221 Delta-E= -0.000000187199 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872077221 IErMin= 6 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-05 0.683D-01 0.136D-01 0.194D+00 0.191D+00 0.533D+00 Coeff: -0.208D-05 0.683D-01 0.136D-01 0.194D+00 0.191D+00 0.533D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=2.44D-05 DE=-1.87D-07 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 9.70D-01 3.31D-01 7.02D-01 4.42D-01 CP: 6.63D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15631D-09 Emax= 0.60189D-09 E= -648.291872079637 Delta-E= -0.000000002416 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872079637 IErMin= 7 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-05 0.189D-01 0.385D-02 0.552D-01 0.731D-01 0.424D+00 Coeff-Com: 0.425D+00 Coeff: -0.612D-05 0.189D-01 0.385D-02 0.552D-01 0.731D-01 0.424D+00 Coeff: 0.425D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.43D-05 DE=-2.42D-09 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 9.69D-01 3.31D-01 7.03D-01 4.40D-01 CP: 7.55D-01 5.08D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16025D-09 Emax= 0.84598D-09 E= -648.291872082204 Delta-E= -0.000000002567 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872082204 IErMin= 8 ErrMin= 8.45D-07 ErrMax= 8.45D-07 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-05 0.527D-02 0.110D-02 0.160D-01 0.279D-01 0.221D+00 Coeff-Com: 0.282D+00 0.447D+00 Coeff: -0.566D-05 0.527D-02 0.110D-02 0.160D-01 0.279D-01 0.221D+00 Coeff: 0.282D+00 0.447D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=4.29D-06 DE=-2.57D-09 OVMax= 3.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 9.69D-01 3.31D-01 7.02D-01 4.46D-01 CP: 7.60D-01 5.23D-01 5.27D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18500D-09 Emax= 0.89696D-09 E= -648.291872082393 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872082393 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 9.12D-12 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-05 0.145D-02 0.302D-03 0.455D-02 0.970D-02 0.878D-01 Coeff-Com: 0.120D+00 0.240D+00 0.536D+00 Coeff: -0.262D-05 0.145D-02 0.302D-03 0.455D-02 0.970D-02 0.878D-01 Coeff: 0.120D+00 0.240D+00 0.536D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=7.40D-07 DE=-1.88D-10 OVMax= 1.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 9.69D-01 3.31D-01 7.02D-01 4.46D-01 CP: 7.61D-01 5.27D-01 5.23D-01 6.00D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19653D-09 Emax= 0.91581D-09 E= -648.291872082455 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291872082455 IErMin=10 ErrMin= 6.34D-08 ErrMax= 6.34D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 9.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05 0.376D-03 0.764D-04 0.125D-02 0.330D-02 0.332D-01 Coeff-Com: 0.475D-01 0.109D+00 0.352D+00 0.453D+00 Coeff: -0.103D-05 0.376D-03 0.764D-04 0.125D-02 0.330D-02 0.332D-01 Coeff: 0.475D-01 0.109D+00 0.352D+00 0.453D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=2.62D-07 DE=-6.29D-11 OVMax= 6.28D-07 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14843D-09 Emax= 0.70800D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291872082 A.U. after 10 cycles Convg = 0.7972D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417331605656D+02 PE=-3.072044980400D+03 EE= 1.003008007377D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272817 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277310 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.96 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.63 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.76 0.108 -1.44 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.38 0.159 -3.17 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.18 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.20 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872082 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:33:54 2003, MaxMem= 12582912 cpu: 240.3 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:34:15 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:34:15 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:34:45 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.37820129D-01-6.08208135D-02-7.28245595D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021402 -0.000013418 0.000002236 2 6 -0.000011083 -0.000003461 0.000010887 3 6 0.000021365 0.000001602 -0.000003689 4 6 -0.000008591 0.000020230 0.000049199 5 6 0.000000397 -0.000009792 -0.000020375 6 6 0.000010602 0.000001867 -0.000001644 7 6 -0.000028457 -0.000049211 0.000014677 8 8 -0.000030985 0.000002355 -0.000034497 9 8 0.000056219 0.000036921 0.000007057 10 8 0.000006675 0.000014212 -0.000033465 11 6 0.000073329 -0.000021808 0.000113993 12 8 -0.000069104 -0.000022211 -0.000071357 13 6 -0.000006300 0.000043074 0.000001208 14 1 0.000021439 0.000012037 0.000001336 15 1 -0.000005632 -0.000001794 0.000003329 16 1 -0.000008048 0.000008579 0.000002157 17 1 0.000005260 -0.000006777 0.000006477 18 1 -0.000002410 0.000020163 -0.000013384 19 1 -0.000000414 0.000001369 -0.000036352 20 1 -0.000007870 -0.000022326 0.000005568 21 1 0.000005011 -0.000011612 -0.000003363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113993 RMS 0.000028491 Leave Link 716 at Tue Nov 11 02:34:45 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102128 RMS 0.000026206 Search for a local minimum. Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 Trust test=-1.07D+00 RLast= 6.89D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83722. Iteration 1 RMS(Cart)= 0.01143289 RMS(Int)= 0.00008506 Iteration 2 RMS(Cart)= 0.00011572 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65747 0.00000 0.00030 0.00000 0.00030 2.65778 R2 2.65191 0.00000 -0.00002 0.00000 -0.00002 2.65190 R3 2.07998 -0.00002 0.00003 0.00000 0.00003 2.08001 R4 2.64708 0.00001 -0.00010 0.00000 -0.00010 2.64699 R5 2.07883 0.00001 0.00011 0.00000 0.00011 2.07894 R6 2.67596 0.00000 0.00052 0.00000 0.00052 2.67648 R7 2.07564 0.00001 0.00008 0.00000 0.00008 2.07572 R8 2.68355 0.00003 -0.00003 0.00000 -0.00003 2.68352 R9 2.82653 0.00001 -0.00053 0.00000 -0.00053 2.82600 R10 2.65132 0.00000 0.00040 0.00000 0.00040 2.65172 R11 2.62664 0.00000 0.00028 0.00000 0.00028 2.62692 R12 2.07807 0.00001 0.00010 0.00000 0.00010 2.07817 R13 2.55681 0.00005 0.00130 0.00000 0.00130 2.55811 R14 2.31716 0.00007 -0.00015 0.00000 -0.00015 2.31701 R15 1.86033 0.00002 0.00007 0.00000 0.00007 1.86040 R16 2.61542 -0.00004 0.00199 0.00000 0.00199 2.61741 R17 2.29384 0.00008 -0.00037 0.00000 -0.00037 2.29347 R18 2.83897 -0.00001 -0.00028 0.00000 -0.00028 2.83869 R19 2.08566 0.00002 0.00028 0.00000 0.00028 2.08594 R20 2.09586 -0.00002 0.00010 0.00000 0.00010 2.09596 R21 2.09130 0.00001 -0.00006 0.00000 -0.00006 2.09123 A1 2.09435 0.00000 -0.00011 0.00000 -0.00011 2.09423 A2 2.10097 0.00001 0.00013 0.00000 0.00013 2.10110 A3 2.08787 -0.00001 -0.00002 0.00000 -0.00002 2.08785 A4 2.09012 -0.00001 -0.00005 0.00000 -0.00005 2.09007 A5 2.10054 0.00000 0.00004 0.00000 0.00004 2.10058 A6 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A7 2.11823 0.00001 0.00031 0.00000 0.00031 2.11854 A8 2.09544 -0.00001 -0.00019 0.00000 -0.00019 2.09525 A9 2.06952 -0.00001 -0.00012 0.00000 -0.00012 2.06939 A10 2.05764 -0.00001 -0.00040 0.00000 -0.00040 2.05724 A11 2.10076 -0.00005 -0.00045 0.00000 -0.00044 2.10031 A12 2.12451 0.00006 0.00072 0.00000 0.00072 2.12523 A13 2.10979 0.00000 0.00017 0.00000 0.00017 2.10995 A14 2.12512 0.00003 0.00198 0.00000 0.00198 2.12710 A15 2.04631 -0.00003 -0.00214 0.00000 -0.00214 2.04416 A16 2.09622 0.00000 0.00007 0.00000 0.00007 2.09629 A17 2.11665 0.00000 0.00022 0.00000 0.00022 2.11687 A18 2.07031 0.00000 -0.00029 0.00000 -0.00029 2.07002 A19 1.95980 -0.00004 -0.00002 0.00000 -0.00002 1.95978 A20 2.19334 0.00004 0.00049 0.00000 0.00049 2.19383 A21 2.13004 0.00000 -0.00047 0.00000 -0.00047 2.12957 A22 1.86525 0.00002 -0.00031 0.00000 -0.00031 1.86493 A23 2.07127 -0.00010 0.00062 0.00000 0.00062 2.07189 A24 2.13824 -0.00009 0.00015 0.00000 0.00015 2.13839 A25 1.92436 0.00006 -0.00053 0.00000 -0.00053 1.92383 A26 2.22055 0.00003 0.00037 0.00000 0.00037 2.22091 A27 1.91918 -0.00003 -0.00049 0.00000 -0.00049 1.91869 A28 1.88801 0.00000 0.00025 0.00000 0.00025 1.88826 A29 1.93648 0.00000 0.00030 0.00000 0.00030 1.93678 A30 1.90945 0.00002 -0.00087 0.00000 -0.00087 1.90858 A31 1.93275 0.00001 0.00021 0.00000 0.00021 1.93296 A32 1.87680 0.00000 0.00061 0.00000 0.00061 1.87740 D1 -0.00593 0.00000 -0.00150 0.00000 -0.00150 -0.00743 D2 3.14025 0.00000 -0.00120 0.00000 -0.00120 3.13905 D3 3.13633 0.00001 -0.00136 0.00000 -0.00136 3.13497 D4 -0.00068 0.00000 -0.00106 0.00000 -0.00106 -0.00173 D5 -0.00072 0.00000 0.00074 0.00000 0.00074 0.00002 D6 3.13609 0.00001 0.00143 0.00000 0.00143 3.13752 D7 3.14021 -0.00001 0.00060 0.00000 0.00060 3.14081 D8 -0.00616 0.00000 0.00129 0.00000 0.00129 -0.00487 D9 0.00935 0.00000 0.00010 0.00000 0.00010 0.00945 D10 -3.13351 -0.00001 0.00127 0.00000 0.00127 -3.13224 D11 -3.13682 0.00000 -0.00020 0.00000 -0.00020 -3.13702 D12 0.00352 0.00000 0.00096 0.00000 0.00096 0.00448 D13 -0.00591 0.00001 0.00201 0.00000 0.00201 -0.00390 D14 -3.12245 -0.00002 0.00702 0.00000 0.00702 -3.11543 D15 3.13693 0.00001 0.00086 0.00000 0.00086 3.13779 D16 0.02038 -0.00001 0.00587 0.00000 0.00587 0.02625 D17 -0.00086 0.00000 -0.00278 0.00000 -0.00278 -0.00363 D18 -3.07307 -0.00002 -0.00284 0.00000 -0.00284 -3.07591 D19 3.11533 0.00002 -0.00788 0.00000 -0.00788 3.10745 D20 0.04311 0.00000 -0.00794 0.00000 -0.00794 0.03517 D21 0.10883 -0.00003 -0.02040 0.00000 -0.02040 0.08843 D22 -3.03349 0.00000 -0.02317 0.00000 -0.02317 -3.05666 D23 -3.00674 -0.00005 -0.01517 0.00000 -0.01517 -3.02191 D24 0.13413 -0.00002 -0.01794 0.00000 -0.01794 0.11618 D25 0.00413 0.00000 0.00144 0.00000 0.00144 0.00558 D26 -3.13281 -0.00001 0.00077 0.00000 0.00077 -3.13204 D27 3.07938 0.00002 0.00166 0.00000 0.00166 3.08104 D28 -0.05756 0.00002 0.00098 0.00000 0.00098 -0.05658 D29 -1.36502 0.00000 0.02410 0.00000 0.02410 -1.34092 D30 1.84354 -0.00002 0.02396 0.00000 0.02396 1.86750 D31 -3.12609 0.00002 -0.00339 0.00000 -0.00339 -3.12948 D32 0.01620 -0.00001 -0.00074 0.00000 -0.00074 0.01546 D33 -0.13124 0.00001 -0.00583 0.00000 -0.00583 -0.13707 D34 3.01930 0.00000 -0.00443 0.00000 -0.00443 3.01487 D35 2.90036 0.00002 -0.00765 0.00000 -0.00765 2.89271 D36 -1.29850 0.00002 -0.00884 0.00000 -0.00884 -1.30734 D37 0.75618 0.00002 -0.00779 0.00000 -0.00779 0.74840 D38 -0.23176 0.00000 -0.00616 0.00000 -0.00616 -0.23792 D39 1.85256 0.00001 -0.00735 0.00000 -0.00735 1.84521 D40 -2.37594 0.00001 -0.00630 0.00000 -0.00630 -2.38223 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.054475 0.001800 NO RMS Displacement 0.011418 0.001200 NO Predicted change in Energy=-1.204843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:34:46 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942956 -2.319291 0.105071 2 6 0 -2.797127 -1.258213 -0.245021 3 6 0 -2.301783 0.051634 -0.276106 4 6 0 -0.947914 0.335600 0.027870 5 6 0 -0.102532 -0.752261 0.372045 6 6 0 -0.597703 -2.064583 0.412858 7 6 0 -0.451834 1.746353 0.020080 8 8 0 -1.447277 2.639445 -0.189610 9 8 0 0.711671 2.096509 0.184359 10 8 0 1.218700 -0.561111 0.759608 11 6 0 2.164557 -0.285927 -0.214075 12 8 0 1.914956 -0.341798 -1.400469 13 6 0 3.480599 0.058700 0.422940 14 1 0 -2.322777 -3.351824 0.138874 15 1 0 -3.852154 -1.451360 -0.489746 16 1 0 -2.966760 0.885028 -0.540299 17 1 0 0.087911 -2.877522 0.692941 18 1 0 -1.033678 3.532834 -0.190563 19 1 0 4.284452 0.026310 -0.332850 20 1 0 3.406591 1.084954 0.837073 21 1 0 3.704906 -0.625291 1.263464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406435 0.000000 3 C 2.428032 1.400725 0.000000 4 C 2.836286 2.456481 1.416333 0.000000 5 C 2.431876 2.810267 2.429620 1.420059 0.000000 6 C 1.403322 2.433208 2.803022 2.455960 1.403229 7 C 4.331297 3.820745 2.526284 1.495453 2.547344 8 O 4.992154 4.125155 2.726615 2.367354 3.691540 9 O 5.152923 4.873416 3.670755 2.424770 2.968777 10 O 3.676368 4.197868 3.720479 2.456368 1.390107 11 C 4.594354 5.056145 4.479508 3.183129 2.387613 12 O 4.589185 4.937469 4.381766 3.270328 2.716715 13 C 5.930500 6.449052 5.824488 4.454714 3.674109 14 H 1.100695 2.180731 3.428728 3.936961 3.426600 15 H 2.179943 1.100127 2.169858 3.449024 3.910382 16 H 3.425250 2.170126 1.098425 2.168047 3.422994 17 H 2.186695 3.438804 3.902518 3.440844 2.157772 18 H 5.929718 5.105570 3.705962 3.205834 4.421040 19 H 6.668901 7.197671 6.586529 5.253897 4.510951 20 H 6.382974 6.719186 5.906983 4.491998 3.988176 21 H 6.009148 6.704666 6.237694 4.909046 3.912459 6 7 8 9 10 6 C 0.000000 7 C 3.833900 0.000000 8 O 4.817948 1.353695 0.000000 9 O 4.368221 1.226107 2.257363 0.000000 10 O 2.383272 2.943123 4.272237 2.766032 0.000000 11 C 3.344659 3.321219 4.647983 2.818799 1.385075 12 O 3.545363 3.461218 4.653880 3.147208 2.280089 13 C 4.597932 4.298197 5.596376 3.446237 2.369325 14 H 2.169778 5.431938 6.063803 6.236527 4.551423 15 H 3.432519 4.695473 4.754808 5.819818 5.297829 16 H 3.901428 2.716756 2.347295 3.940008 4.615101 17 H 1.099720 4.703646 5.794189 5.038722 2.578544 18 H 5.646704 1.890616 0.984484 2.291253 4.768272 19 H 5.363148 5.051288 6.300930 4.161490 3.307169 20 H 5.112134 3.999045 5.199092 2.951588 2.739050 21 H 4.616010 4.944612 6.270161 4.187137 2.537560 11 12 13 14 15 11 C 0.000000 12 O 1.213653 0.000000 13 C 1.502172 2.436485 0.000000 14 H 5.446142 5.421090 6.737325 0.000000 15 H 6.134741 5.943072 7.542052 2.519111 0.000000 16 H 5.273327 5.106481 6.571080 4.338998 2.499037 17 H 3.442601 3.761696 4.494957 2.518605 4.353941 18 H 4.981184 5.017080 5.729283 7.012048 5.733716 19 H 2.146056 2.624848 1.103834 7.435711 8.271184 20 H 2.127645 3.044206 1.109135 7.279982 7.802738 21 H 2.161241 3.221929 1.106633 6.710563 7.801622 16 17 18 19 20 16 H 0.000000 17 H 5.000868 0.000000 18 H 3.296968 6.567435 0.000000 19 H 7.304828 5.205329 6.371693 0.000000 20 H 6.523552 5.170651 5.173407 1.805571 0.000000 21 H 7.074303 4.298919 6.469805 1.818976 1.787663 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336981 -1.930908 -0.052559 2 6 0 2.985223 -0.711569 0.213998 3 6 0 2.254036 0.483021 0.195249 4 6 0 0.864089 0.492834 -0.076695 5 6 0 0.229639 -0.750811 -0.336283 6 6 0 0.960890 -1.948408 -0.327112 7 6 0 0.112711 1.784961 -0.123799 8 8 0 0.927825 2.857872 0.006368 9 8 0 -1.099379 1.902946 -0.266124 10 8 0 -1.112851 -0.830683 -0.688049 11 6 0 -2.070070 -0.681767 0.301895 12 8 0 -1.786247 -0.623435 1.480451 13 6 0 -3.442168 -0.624153 -0.306832 14 1 0 2.902686 -2.875087 -0.046700 15 1 0 4.063277 -0.691171 0.432318 16 1 0 2.757122 1.439012 0.394053 17 1 0 0.433326 -2.889064 -0.542116 18 1 0 0.354249 3.657429 -0.024064 19 1 0 -4.207479 -0.762819 0.476442 20 1 0 -3.571704 0.373020 -0.774855 21 1 0 -3.554246 -1.384102 -1.103421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1203843 0.7421680 0.4920890 Leave Link 202 at Tue Nov 11 02:34:46 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1871231355 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2097 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7819 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.555 Ang**2 GePol: Cavity volume = 203.826 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 454 Leave Link 301 at Tue Nov 11 02:34:48 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70859532810 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:35:48 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:35:48 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585908790918 Leave Link 401 at Tue Nov 11 02:35:52 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16069D-09 Emax= 0.67075D-09 E= -648.290673247376 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290673247376 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.37D-04 MaxDP=7.68D-03 OVMax= 9.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18507D-09 Emax= 0.78975D-09 E= -648.291866823142 Delta-E= -0.001193575766 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291866823142 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.127D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D-01 0.987D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=2.58D-03 DE=-1.19D-03 OVMax= 3.27D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 1.00D+00 9.48D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14934D-09 Emax= 0.83207D-09 E= -648.291820802623 Delta-E= 0.000046020519 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291866823142 IErMin= 2 ErrMin= 2.44D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.420D-02 0.686D+00 0.319D+00 Coeff-En: 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.118D-02 0.746D+00 0.255D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=1.89D-03 DE= 4.60D-05 OVMax= 2.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 9.61D-01 3.91D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10860D-09 Emax= 0.59246D-09 E= -648.291880468047 Delta-E= -0.000059665424 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291880468047 IErMin= 4 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.262D+00 0.817D-01 0.657D+00 Coeff: -0.246D-03 0.262D+00 0.817D-01 0.657D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.87D-04 DE=-5.97D-05 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 9.70D-01 3.39D-01 6.40D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18286D-09 Emax= 0.77293D-09 E= -648.291881188630 Delta-E= -0.000000720583 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881188630 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-05 0.164D+00 0.493D-01 0.442D+00 0.345D+00 Coeff: -0.520D-05 0.164D+00 0.493D-01 0.442D+00 0.345D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=9.18D-05 DE=-7.21D-07 OVMax= 8.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.88D-07 CP: 1.00D+00 9.70D-01 3.40D-01 6.71D-01 4.12D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24331D-09 Emax= 0.97661D-09 E= -648.291881354197 Delta-E= -0.000000165567 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291881354197 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-05 0.656D-01 0.198D-01 0.180D+00 0.173D+00 0.561D+00 Coeff: -0.309D-05 0.656D-01 0.198D-01 0.180D+00 0.173D+00 0.561D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.98D-05 DE=-1.66D-07 OVMax= 3.03D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.73D-01 4.23D-01 CP: 6.82D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11276D-09 Emax= 0.87773D-09 E= -648.291881355413 Delta-E= -0.000000001216 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291881355413 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-05 0.192D-01 0.587D-02 0.542D-01 0.674D-01 0.441D+00 Coeff-Com: 0.412D+00 Coeff: -0.687D-05 0.192D-01 0.587D-02 0.542D-01 0.674D-01 0.441D+00 Coeff: 0.412D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.29D-05 DE=-1.22D-09 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.73D-01 4.19D-01 CP: 7.74D-01 5.01D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.11519D-09 Emax= 0.91878D-09 E= -648.291881357198 Delta-E= -0.000000001785 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291881357198 IErMin= 8 ErrMin= 7.84D-07 ErrMax= 7.84D-07 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-05 0.518D-02 0.161D-02 0.153D-01 0.245D-01 0.228D+00 Coeff-Com: 0.278D+00 0.447D+00 Coeff: -0.554D-05 0.518D-02 0.161D-02 0.153D-01 0.245D-01 0.228D+00 Coeff: 0.278D+00 0.447D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=3.65D-06 DE=-1.78D-09 OVMax= 2.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.72D-01 4.26D-01 CP: 7.79D-01 5.14D-01 5.29D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14719D-09 Emax= 0.76426D-09 E= -648.291881357387 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291881357387 IErMin= 9 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.130D-02 0.398D-03 0.400D-02 0.773D-02 0.839D-01 Coeff-Com: 0.112D+00 0.225D+00 0.566D+00 Coeff: -0.241D-05 0.130D-02 0.398D-03 0.400D-02 0.773D-02 0.839D-01 Coeff: 0.112D+00 0.225D+00 0.566D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.00D-07 DE=-1.89D-10 OVMax= 9.89D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.72D-01 4.26D-01 CP: 7.79D-01 5.21D-01 5.27D-01 6.43D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18750D-09 Emax= 0.75436D-09 E= -648.291881357389 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291881357389 IErMin=10 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.366D-03 0.107D-03 0.120D-02 0.279D-02 0.338D-01 Coeff-Com: 0.471D-01 0.107D+00 0.378D+00 0.430D+00 Coeff: -0.104D-05 0.366D-03 0.107D-03 0.120D-02 0.279D-02 0.338D-01 Coeff: 0.471D-01 0.107D+00 0.378D+00 0.430D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=2.72D-07 DE=-1.71D-12 OVMax= 5.66D-07 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13669D-09 Emax= 0.54205D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291881357 A.U. after 10 cycles Convg = 0.6503D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417296491442D+02 PE=-3.072394336768D+03 EE= 1.003185683131D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272892 (a.u.) = -648.291881 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277352 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.92 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.61 -0.023 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.12 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.04 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.92 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.31 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291881357 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:39:48 2003, MaxMem= 12582912 cpu: 235.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:40:11 2003, MaxMem= 12582912 cpu: 22.1 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:40:11 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:40:40 2003, MaxMem= 12582912 cpu: 29.2 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.33215822D-01-6.80098879D-02-7.16151117D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021829 0.000068081 0.000003244 2 6 0.000024345 -0.000063831 0.000024545 3 6 0.000103216 0.000018446 -0.000022351 4 6 -0.000241839 -0.000041082 0.000020129 5 6 0.000334002 -0.000201128 0.000190094 6 6 -0.000040248 0.000077387 -0.000099954 7 6 -0.000408000 0.000297033 0.000053654 8 8 0.000316752 -0.000228994 0.000014859 9 8 0.000132976 0.000050524 -0.000077980 10 8 -0.000000625 0.000217142 -0.000413528 11 6 -0.000255696 -0.000140257 0.000436867 12 8 -0.000038606 -0.000021817 -0.000071461 13 6 0.000151391 0.000015759 -0.000123165 14 1 0.000008596 0.000011890 -0.000020220 15 1 0.000027961 0.000005665 0.000032253 16 1 0.000022424 -0.000020877 0.000021745 17 1 -0.000020537 0.000027722 -0.000021277 18 1 -0.000018369 -0.000039046 -0.000015056 19 1 -0.000025050 -0.000014078 0.000042408 20 1 -0.000061607 -0.000034565 0.000029480 21 1 0.000010743 0.000016026 -0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436867 RMS 0.000142598 Leave Link 716 at Tue Nov 11 02:40:40 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425737 RMS 0.000079007 Search for a local minimum. Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 11 Eigenvalues --- 0.00160 0.00682 0.01247 0.01764 0.01944 Eigenvalues --- 0.02085 0.02112 0.02131 0.02139 0.02156 Eigenvalues --- 0.02159 0.02166 0.02289 0.03966 0.05459 Eigenvalues --- 0.07283 0.07353 0.07578 0.14396 0.15871 Eigenvalues --- 0.15994 0.15996 0.16001 0.16027 0.16121 Eigenvalues --- 0.16525 0.19858 0.21998 0.22381 0.24158 Eigenvalues --- 0.24560 0.24918 0.25111 0.25823 0.27496 Eigenvalues --- 0.31700 0.33042 0.33499 0.34046 0.34298 Eigenvalues --- 0.34571 0.34935 0.34960 0.35008 0.35898 Eigenvalues --- 0.38016 0.40849 0.41632 0.44018 0.45531 Eigenvalues --- 0.46306 0.47908 0.49134 0.51461 0.52794 Eigenvalues --- 0.92532 0.958801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15347195D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.00975062 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00008584 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 -0.00011 0.00000 -0.00025 -0.00025 2.65753 R2 2.65190 -0.00004 0.00000 0.00004 0.00004 2.65193 R3 2.08001 -0.00001 0.00000 -0.00001 -0.00001 2.08000 R4 2.64699 -0.00003 0.00000 0.00008 0.00008 2.64706 R5 2.07894 -0.00003 0.00000 -0.00006 -0.00006 2.07888 R6 2.67648 -0.00012 0.00000 -0.00043 -0.00043 2.67605 R7 2.07572 -0.00003 0.00000 -0.00003 -0.00003 2.07569 R8 2.68352 0.00011 0.00000 0.00006 0.00006 2.68358 R9 2.82600 0.00008 0.00000 0.00040 0.00040 2.82640 R10 2.65172 -0.00008 0.00000 -0.00030 -0.00030 2.65142 R11 2.62692 -0.00022 0.00000 -0.00026 -0.00026 2.62666 R12 2.07817 -0.00004 0.00000 -0.00007 -0.00007 2.07810 R13 2.55811 -0.00040 0.00000 -0.00092 -0.00092 2.55720 R14 2.31701 0.00013 0.00000 0.00016 0.00016 2.31716 R15 1.86040 -0.00004 0.00000 -0.00006 -0.00006 1.86035 R16 2.61741 -0.00043 0.00000 -0.00161 -0.00161 2.61580 R17 2.29347 0.00008 0.00000 0.00026 0.00026 2.29373 R18 2.83869 0.00005 0.00000 0.00026 0.00026 2.83895 R19 2.08594 -0.00005 0.00000 -0.00020 -0.00020 2.08575 R20 2.09596 -0.00001 0.00000 -0.00006 -0.00006 2.09590 R21 2.09123 -0.00001 0.00000 0.00007 0.00007 2.09130 A1 2.09423 0.00001 0.00000 0.00011 0.00011 2.09434 A2 2.10110 -0.00001 0.00000 -0.00014 -0.00014 2.10096 A3 2.08785 0.00000 0.00000 0.00002 0.00002 2.08788 A4 2.09007 -0.00001 0.00000 0.00000 0.00000 2.09007 A5 2.10058 0.00000 0.00000 -0.00002 -0.00002 2.10056 A6 2.09252 0.00001 0.00000 0.00003 0.00003 2.09255 A7 2.11854 0.00002 0.00000 -0.00022 -0.00022 2.11832 A8 2.09525 0.00000 0.00000 0.00016 0.00016 2.09542 A9 2.06939 -0.00002 0.00000 0.00006 0.00006 2.06945 A10 2.05724 0.00001 0.00000 0.00035 0.00034 2.05758 A11 2.10031 -0.00006 0.00000 0.00013 0.00013 2.10044 A12 2.12523 0.00004 0.00000 -0.00035 -0.00036 2.12487 A13 2.10995 -0.00008 0.00000 -0.00020 -0.00020 2.10976 A14 2.12710 0.00001 0.00000 -0.00158 -0.00158 2.12552 A15 2.04416 0.00007 0.00000 0.00179 0.00179 2.04595 A16 2.09629 0.00004 0.00000 -0.00003 -0.00003 2.09626 A17 2.11687 -0.00002 0.00000 -0.00023 -0.00023 2.11663 A18 2.07002 -0.00002 0.00000 0.00026 0.00026 2.07028 A19 1.95978 -0.00002 0.00000 -0.00025 -0.00025 1.95953 A20 2.19383 0.00003 0.00000 -0.00021 -0.00022 2.19361 A21 2.12957 -0.00001 0.00000 0.00048 0.00047 2.13005 A22 1.86493 0.00000 0.00000 0.00041 0.00041 1.86535 A23 2.07189 0.00006 0.00000 -0.00078 -0.00078 2.07111 A24 2.13839 -0.00006 0.00000 -0.00031 -0.00031 2.13807 A25 1.92383 0.00007 0.00000 0.00040 0.00040 1.92423 A26 2.22091 -0.00001 0.00000 -0.00007 -0.00007 2.22084 A27 1.91869 0.00004 0.00000 0.00042 0.00042 1.91911 A28 1.88826 -0.00008 0.00000 -0.00011 -0.00011 1.88815 A29 1.93678 0.00002 0.00000 -0.00038 -0.00038 1.93640 A30 1.90858 0.00005 0.00000 0.00091 0.00091 1.90949 A31 1.93296 -0.00002 0.00000 -0.00025 -0.00025 1.93271 A32 1.87740 -0.00001 0.00000 -0.00059 -0.00059 1.87681 D1 -0.00743 0.00002 0.00000 0.00126 0.00126 -0.00617 D2 3.13905 0.00001 0.00000 0.00079 0.00079 3.13985 D3 3.13497 0.00003 0.00000 0.00120 0.00120 3.13617 D4 -0.00173 0.00001 0.00000 0.00073 0.00073 -0.00100 D5 0.00002 0.00000 0.00000 -0.00068 -0.00068 -0.00066 D6 3.13752 0.00000 0.00000 -0.00110 -0.00110 3.13642 D7 3.14081 -0.00001 0.00000 -0.00062 -0.00062 3.14019 D8 -0.00487 0.00000 0.00000 -0.00104 -0.00104 -0.00592 D9 0.00945 -0.00002 0.00000 -0.00002 -0.00002 0.00942 D10 -3.13224 -0.00002 0.00000 -0.00111 -0.00111 -3.13335 D11 -3.13702 0.00000 0.00000 0.00044 0.00044 -3.13657 D12 0.00448 -0.00001 0.00000 -0.00064 -0.00064 0.00384 D13 -0.00390 -0.00001 0.00000 -0.00175 -0.00175 -0.00565 D14 -3.11543 -0.00004 0.00000 -0.00626 -0.00626 -3.12169 D15 3.13779 0.00000 0.00000 -0.00068 -0.00068 3.13710 D16 0.02625 -0.00004 0.00000 -0.00519 -0.00519 0.02106 D17 -0.00363 0.00003 0.00000 0.00234 0.00234 -0.00129 D18 -3.07591 0.00000 0.00000 0.00206 0.00206 -3.07385 D19 3.10745 0.00006 0.00000 0.00692 0.00692 3.11437 D20 0.03517 0.00003 0.00000 0.00664 0.00664 0.04181 D21 0.08843 -0.00003 0.00000 0.01716 0.01716 0.10559 D22 -3.05666 0.00008 0.00000 0.01963 0.01963 -3.03703 D23 -3.02191 -0.00007 0.00000 0.01247 0.01247 -3.00944 D24 0.11618 0.00005 0.00000 0.01494 0.01494 0.13112 D25 0.00558 -0.00002 0.00000 -0.00116 -0.00116 0.00441 D26 -3.13204 -0.00003 0.00000 -0.00075 -0.00075 -3.13278 D27 3.08104 0.00000 0.00000 -0.00102 -0.00102 3.08001 D28 -0.05658 0.00000 0.00000 -0.00061 -0.00060 -0.05718 D29 -1.34092 -0.00008 0.00000 -0.02075 -0.02075 -1.36167 D30 1.86750 -0.00010 0.00000 -0.02096 -0.02096 1.84655 D31 -3.12948 0.00007 0.00000 0.00344 0.00344 -3.12604 D32 0.01546 -0.00004 0.00000 0.00108 0.00108 0.01654 D33 -0.13707 0.00001 0.00000 0.00569 0.00569 -0.13138 D34 3.01487 0.00000 0.00000 0.00463 0.00463 3.01950 D35 2.89271 0.00001 0.00000 0.00715 0.00715 2.89986 D36 -1.30734 0.00004 0.00000 0.00844 0.00844 -1.29891 D37 0.74840 -0.00001 0.00000 0.00744 0.00744 0.75583 D38 -0.23792 0.00000 0.00000 0.00603 0.00603 -0.23189 D39 1.84521 0.00004 0.00000 0.00731 0.00731 1.85253 D40 -2.38223 -0.00001 0.00000 0.00632 0.00632 -2.37592 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.045813 0.001800 NO RMS Displacement 0.009766 0.001200 NO Predicted change in Energy=-5.400477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:40:41 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938660 -2.317819 0.101084 2 6 0 -2.795716 -1.258293 -0.246126 3 6 0 -2.303894 0.052992 -0.274164 4 6 0 -0.950873 0.339515 0.030118 5 6 0 -0.102841 -0.746558 0.373554 6 6 0 -0.594335 -2.060205 0.410590 7 6 0 -0.456145 1.750938 0.017938 8 8 0 -1.455314 2.643002 -0.174575 9 8 0 0.709910 2.101424 0.162918 10 8 0 1.216811 -0.550141 0.763365 11 6 0 2.165971 -0.294217 -0.211143 12 8 0 1.918670 -0.366042 -1.397300 13 6 0 3.482196 0.054203 0.423748 14 1 0 -2.315541 -3.351529 0.131343 15 1 0 -3.850150 -1.453757 -0.491418 16 1 0 -2.970795 0.885220 -0.537110 17 1 0 0.092984 -2.872073 0.689458 18 1 0 -1.042748 3.536795 -0.183123 19 1 0 4.286773 0.013904 -0.330741 20 1 0 3.408893 1.083746 0.829676 21 1 0 3.704654 -0.622921 1.270350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406305 0.000000 3 C 2.427952 1.400766 0.000000 4 C 2.835874 2.456164 1.416103 0.000000 5 C 2.431734 2.810239 2.429703 1.420092 0.000000 6 C 1.403342 2.433190 2.803049 2.455714 1.403070 7 C 4.331229 3.820837 2.526366 1.495668 2.547307 8 O 4.991929 4.125760 2.727298 2.366942 3.690358 9 O 5.152519 4.872825 3.670168 2.424905 2.969164 10 O 3.676996 4.197728 3.719624 2.455198 1.389970 11 C 4.586987 5.054602 4.483773 3.189756 2.386209 12 O 4.575324 4.934242 4.389428 3.281708 2.714263 13 C 5.925899 6.448531 5.828030 4.459647 3.673722 14 H 1.100687 2.180524 3.428606 3.936543 3.426453 15 H 2.179784 1.100094 2.169885 3.448714 3.910323 16 H 3.425209 2.170248 1.098408 2.167862 3.423035 17 H 2.186540 3.438631 3.902512 3.440736 2.157766 18 H 5.929581 5.105852 3.706164 3.205700 4.420455 19 H 6.661788 7.196338 6.591026 5.260150 4.510327 20 H 6.379484 6.718606 5.909049 4.494523 3.986269 21 H 6.007233 6.705087 6.240596 4.913083 3.913636 6 7 8 9 10 6 C 0.000000 7 C 3.833808 0.000000 8 O 4.817038 1.353210 0.000000 9 O 4.368244 1.226190 2.257300 0.000000 10 O 2.384323 2.940988 4.268038 2.765553 0.000000 11 C 3.335350 3.333261 4.662864 2.828274 1.384221 12 O 3.529001 3.481989 4.683286 3.159710 2.279248 13 C 4.592276 4.307450 5.607038 3.456113 2.369080 14 H 2.169804 5.431887 6.063661 6.236109 4.552444 15 H 3.432453 4.695614 4.755950 5.819074 5.297651 16 H 3.901439 2.716802 2.349024 3.939135 4.613843 17 H 1.099684 4.703691 5.793084 5.039198 2.580662 18 H 5.646235 1.890453 0.984453 2.291690 4.764923 19 H 5.355064 5.063016 6.317286 4.170778 3.307548 20 H 5.107435 4.005319 5.205796 2.960531 2.734813 21 H 4.613705 4.951362 6.275295 4.197255 2.540018 11 12 13 14 15 11 C 0.000000 12 O 1.213789 0.000000 13 C 1.502309 2.436685 0.000000 14 H 5.435845 5.401706 6.730399 0.000000 15 H 6.133254 5.939952 7.541537 2.518808 0.000000 16 H 5.280502 5.119810 6.576849 4.338921 2.499233 17 H 3.428367 3.737363 4.485582 2.518405 4.353665 18 H 4.997331 5.047411 5.742113 7.011982 5.734296 19 H 2.146402 2.624846 1.103730 7.424972 8.269786 20 H 2.127661 3.046649 1.109103 7.275197 7.802430 21 H 2.161114 3.220571 1.106670 6.707115 7.801870 16 17 18 19 20 16 H 0.000000 17 H 5.000846 0.000000 18 H 3.297502 6.566952 0.000000 19 H 7.312597 5.192064 6.390332 0.000000 20 H 6.527476 5.163663 5.182694 1.806046 0.000000 21 H 7.078349 4.294214 6.477163 1.818764 1.787282 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318174 -1.946856 -0.052883 2 6 0 2.978158 -0.734101 0.214213 3 6 0 2.258743 0.467658 0.195193 4 6 0 0.869357 0.490868 -0.077600 5 6 0 0.223124 -0.746152 -0.339945 6 6 0 0.942427 -1.950771 -0.329783 7 6 0 0.128646 1.789637 -0.117189 8 8 0 0.954875 2.855028 -0.001147 9 8 0 -1.084621 1.917641 -0.240231 10 8 0 -1.119245 -0.810065 -0.694876 11 6 0 -2.075436 -0.676345 0.297033 12 8 0 -1.790967 -0.639291 1.476435 13 6 0 -3.447702 -0.603411 -0.310007 14 1 0 2.874457 -2.896598 -0.045671 15 1 0 4.056109 -0.724413 0.433608 16 1 0 2.770721 1.418596 0.395437 17 1 0 0.406320 -2.886209 -0.546228 18 1 0 0.388216 3.659769 -0.022097 19 1 0 -4.213559 -0.746601 0.471772 20 1 0 -3.570982 0.399454 -0.767362 21 1 0 -3.564567 -1.353660 -1.115109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1179068 0.7425099 0.4915588 Leave Link 202 at Tue Nov 11 02:40:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0218051590 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2069 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7695 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.736 Ang**2 GePol: Cavity volume = 203.859 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:40:43 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70895137873 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:41:43 2003, MaxMem= 12582912 cpu: 60.1 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:41:44 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.584713426654 Leave Link 401 at Tue Nov 11 02:41:47 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 47 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12917D-09 Emax= 0.74856D-09 E= -648.290964687919 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.290964687919 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 6.78D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-04 MaxDP=6.47D-03 OVMax= 8.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18229D-09 Emax= 0.95077D-09 E= -648.291859852825 Delta-E= -0.000895164905 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291859852825 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 6.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.169D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D-01 0.983D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=2.63D-03 DE=-8.95D-04 OVMax= 3.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.11D-05 CP: 1.00D+00 9.45D-01 QIter: Polarization charges converged after 32 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16206D-09 Emax= 0.84515D-09 E= -648.291813950840 Delta-E= 0.000045901985 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291859852825 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 6.53D-04 EMaxC= 1.00D-01 BMatC= 7.41D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.417D-02 0.697D+00 0.307D+00 Coeff-En: 0.000D+00 0.781D+00 0.219D+00 Coeff: -0.117D-02 0.757D+00 0.244D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.81D-03 DE= 4.59D-05 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 9.60D-01 4.00D-01 QIter: Polarization charges converged after 31 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19718D-09 Emax= 0.93079D-09 E= -648.291871395941 Delta-E= -0.000057445102 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291871395941 IErMin= 4 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.263D+00 0.490D-01 0.688D+00 Coeff: -0.264D-03 0.263D+00 0.490D-01 0.688D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.63D-04 DE=-5.74D-05 OVMax= 2.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 9.69D-01 3.24D-01 6.74D-01 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.10130D-09 Emax= 0.39378D-09 E= -648.291872194284 Delta-E= -0.000000798343 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291872194284 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.161D+00 0.270D-01 0.457D+00 0.355D+00 Coeff: -0.193D-04 0.161D+00 0.270D-01 0.457D+00 0.355D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=6.93D-05 DE=-7.98D-07 OVMax= 7.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.05D-01 4.26D-01 QIter: Polarization charges converged after 26 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12902D-09 Emax= 0.55465D-09 E= -648.291872309642 Delta-E= -0.000000115358 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872309642 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-05 0.711D-01 0.118D-01 0.204D+00 0.192D+00 0.521D+00 Coeff: -0.622D-05 0.711D-01 0.118D-01 0.204D+00 0.192D+00 0.521D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.85D-05 DE=-1.15D-07 OVMax= 2.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.37D-01 CP: 6.46D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22409D-09 Emax= 0.86575D-09 E= -648.291872311255 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872311255 IErMin= 7 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-05 0.200D-01 0.335D-02 0.591D-01 0.718D-01 0.410D+00 Coeff-Com: 0.436D+00 Coeff: -0.673D-05 0.200D-01 0.335D-02 0.591D-01 0.718D-01 0.410D+00 Coeff: 0.436D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.08D-05 DE=-1.61D-09 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 9.69D-01 3.26D-01 7.07D-01 4.34D-01 CP: 7.42D-01 5.28D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12125D-09 Emax= 0.66296D-09 E= -648.291872312554 Delta-E= -0.000000001298 Rises=F Damp=F DIIS: error= 6.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872312554 IErMin= 8 ErrMin= 6.93D-07 ErrMax= 6.93D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-05 0.545D-02 0.920D-03 0.167D-01 0.263D-01 0.215D+00 Coeff-Com: 0.295D+00 0.441D+00 Coeff: -0.587D-05 0.545D-02 0.920D-03 0.167D-01 0.263D-01 0.215D+00 Coeff: 0.295D+00 0.441D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=3.40D-06 DE=-1.30D-09 OVMax= 2.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.40D-01 CP: 7.48D-01 5.44D-01 5.26D-01 QIter: Polarization charges converged after 19 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.24656D-09 Emax= 0.85307D-09 E= -648.291872312689 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872312689 IErMin= 9 ErrMin= 9.10D-08 ErrMax= 9.10D-08 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-05 0.152D-02 0.250D-03 0.482D-02 0.910D-02 0.861D-01 Coeff-Com: 0.127D+00 0.234D+00 0.537D+00 Coeff: -0.271D-05 0.152D-02 0.250D-03 0.482D-02 0.910D-02 0.861D-01 Coeff: 0.127D+00 0.234D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=5.18D-07 DE=-1.35D-10 OVMax= 9.11D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.90D-09 CP: 1.00D+00 9.69D-01 3.26D-01 7.06D-01 4.41D-01 CP: 7.48D-01 5.48D-01 5.18D-01 6.09D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.23902D-09 Emax= 0.94016D-09 E= -648.291872312627 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291872312689 IErMin=10 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 5.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.384D-03 0.589D-04 0.129D-02 0.300D-02 0.321D-01 Coeff-Com: 0.495D-01 0.105D+00 0.357D+00 0.452D+00 Coeff: -0.107D-05 0.384D-03 0.589D-04 0.129D-02 0.300D-02 0.321D-01 Coeff: 0.495D-01 0.105D+00 0.357D+00 0.452D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=2.05D-07 DE= 6.15D-11 OVMax= 4.77D-07 QIter: Polarization charges converged after 15 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18884D-09 Emax= 0.77243D-09 Error on total polarization charges = 0.01979 SCF Done: E(RB-VWN5+P8) = -648.291872313 A.U. after 10 cycles Convg = 0.6139D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417322866247D+02 PE=-3.072064821084D+03 EE= 1.003018856988D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272827 (a.u.) = -648.291872 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277311 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.41 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.14 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.56 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.69 0.003 -0.11 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.77 0.109 -1.44 1.98 -1.15 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.23 -0.010 -0.01 0.77 -0.27 12 O12 14.37 0.159 -3.16 2.33 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.19 -0.030 -0.08 0.93 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.21 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872313 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:45:47 2003, MaxMem= 12582912 cpu: 238.8 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:46:08 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:46:09 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:46:38 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.35964577D-01-6.39099868D-02-7.25129043D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024931 -0.000004061 0.000006119 2 6 0.000001871 -0.000020079 0.000007428 3 6 0.000014316 -0.000000196 -0.000012312 4 6 -0.000044850 -0.000012159 0.000053499 5 6 0.000015195 -0.000045749 0.000001078 6 6 -0.000001276 0.000019176 -0.000019528 7 6 -0.000098425 0.000052372 0.000016152 8 8 0.000086353 -0.000031199 -0.000031273 9 8 0.000030602 0.000012478 -0.000009611 10 8 0.000014130 0.000070898 -0.000091783 11 6 0.000010819 -0.000059477 0.000236678 12 8 -0.000041843 -0.000010381 -0.000128941 13 6 0.000017514 0.000047446 -0.000031138 14 1 0.000025787 0.000017198 -0.000001407 15 1 0.000007332 0.000002853 0.000018737 16 1 0.000005951 -0.000013112 0.000008119 17 1 0.000000812 0.000005010 0.000003552 18 1 0.000003799 -0.000000297 0.000000166 19 1 -0.000017624 0.000010842 -0.000015838 20 1 -0.000010147 -0.000034483 -0.000003547 21 1 0.000004613 -0.000007082 -0.000006147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236678 RMS 0.000045774 Leave Link 716 at Tue Nov 11 02:46:38 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131709 RMS 0.000028387 Search for a local minimum. Step number 12 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 Trust test=-1.67D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89506. Iteration 1 RMS(Cart)= 0.00875300 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00006847 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 -0.00002 0.00022 0.00000 0.00022 2.65775 R2 2.65193 -0.00001 -0.00003 0.00000 -0.00003 2.65190 R3 2.08000 -0.00003 0.00001 0.00000 0.00001 2.08001 R4 2.64706 0.00001 -0.00007 0.00000 -0.00007 2.64700 R5 2.07888 -0.00001 0.00006 0.00000 0.00006 2.07893 R6 2.67605 -0.00001 0.00039 0.00000 0.00039 2.67644 R7 2.07569 -0.00001 0.00003 0.00000 0.00003 2.07572 R8 2.68358 -0.00001 -0.00006 0.00000 -0.00006 2.68353 R9 2.82640 0.00004 -0.00036 0.00000 -0.00036 2.82604 R10 2.65142 -0.00003 0.00027 0.00000 0.00027 2.65169 R11 2.62666 -0.00002 0.00023 0.00000 0.00023 2.62689 R12 2.07810 0.00000 0.00006 0.00000 0.00006 2.07816 R13 2.55720 -0.00008 0.00082 0.00000 0.00082 2.55802 R14 2.31716 0.00003 -0.00014 0.00000 -0.00014 2.31702 R15 1.86035 0.00000 0.00005 0.00000 0.00005 1.86040 R16 2.61580 -0.00009 0.00144 0.00000 0.00144 2.61724 R17 2.29373 0.00013 -0.00023 0.00000 -0.00023 2.29350 R18 2.83895 -0.00002 -0.00023 0.00000 -0.00023 2.83872 R19 2.08575 -0.00001 0.00017 0.00000 0.00017 2.08592 R20 2.09590 -0.00003 0.00005 0.00000 0.00005 2.09595 R21 2.09130 0.00001 -0.00006 0.00000 -0.00006 2.09124 A1 2.09434 0.00000 -0.00010 0.00000 -0.00010 2.09424 A2 2.10096 0.00002 0.00012 0.00000 0.00012 2.10109 A3 2.08788 -0.00001 -0.00002 0.00000 -0.00002 2.08785 A4 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A5 2.10056 0.00000 0.00002 0.00000 0.00002 2.10058 A6 2.09255 0.00000 -0.00003 0.00000 -0.00003 2.09252 A7 2.11832 0.00000 0.00020 0.00000 0.00020 2.11851 A8 2.09542 0.00000 -0.00015 0.00000 -0.00015 2.09527 A9 2.06945 0.00000 -0.00005 0.00000 -0.00005 2.06940 A10 2.05758 -0.00001 -0.00031 0.00000 -0.00031 2.05728 A11 2.10044 0.00006 -0.00011 0.00000 -0.00011 2.10033 A12 2.12487 -0.00005 0.00032 0.00000 0.00032 2.12519 A13 2.10976 0.00001 0.00018 0.00000 0.00018 2.10993 A14 2.12552 -0.00004 0.00142 0.00000 0.00142 2.12693 A15 2.04595 0.00003 -0.00160 0.00000 -0.00160 2.04435 A16 2.09626 0.00000 0.00003 0.00000 0.00003 2.09629 A17 2.11663 0.00000 0.00021 0.00000 0.00021 2.11684 A18 2.07028 0.00000 -0.00024 0.00000 -0.00024 2.07004 A19 1.95953 0.00006 0.00023 0.00000 0.00023 1.95975 A20 2.19361 -0.00003 0.00019 0.00000 0.00019 2.19380 A21 2.13005 -0.00004 -0.00042 0.00000 -0.00042 2.12962 A22 1.86535 -0.00001 -0.00037 0.00000 -0.00037 1.86498 A23 2.07111 -0.00005 0.00070 0.00000 0.00070 2.07181 A24 2.13807 -0.00005 0.00028 0.00000 0.00028 2.13835 A25 1.92423 0.00007 -0.00036 0.00000 -0.00036 1.92387 A26 2.22084 -0.00002 0.00007 0.00000 0.00007 2.22090 A27 1.91911 -0.00002 -0.00038 0.00000 -0.00038 1.91873 A28 1.88815 -0.00001 0.00010 0.00000 0.00010 1.88825 A29 1.93640 0.00000 0.00034 0.00000 0.00034 1.93674 A30 1.90949 0.00001 -0.00082 0.00000 -0.00082 1.90868 A31 1.93271 0.00001 0.00022 0.00000 0.00022 1.93294 A32 1.87681 0.00000 0.00053 0.00000 0.00053 1.87734 D1 -0.00617 0.00000 -0.00113 0.00000 -0.00113 -0.00730 D2 3.13985 0.00000 -0.00071 0.00000 -0.00071 3.13914 D3 3.13617 0.00001 -0.00108 0.00000 -0.00108 3.13509 D4 -0.00100 0.00001 -0.00066 0.00000 -0.00066 -0.00165 D5 -0.00066 0.00000 0.00060 0.00000 0.00060 -0.00005 D6 3.13642 0.00000 0.00099 0.00000 0.00099 3.13740 D7 3.14019 0.00000 0.00055 0.00000 0.00055 3.14074 D8 -0.00592 0.00000 0.00093 0.00000 0.00093 -0.00498 D9 0.00942 -0.00001 0.00002 0.00000 0.00002 0.00944 D10 -3.13335 -0.00001 0.00099 0.00000 0.00099 -3.13236 D11 -3.13657 0.00000 -0.00040 0.00000 -0.00040 -3.13697 D12 0.00384 0.00000 0.00057 0.00000 0.00057 0.00441 D13 -0.00565 0.00000 0.00157 0.00000 0.00157 -0.00408 D14 -3.12169 -0.00002 0.00560 0.00000 0.00560 -3.11609 D15 3.13710 0.00000 0.00061 0.00000 0.00061 3.13771 D16 0.02106 -0.00002 0.00464 0.00000 0.00465 0.02571 D17 -0.00129 0.00000 -0.00210 0.00000 -0.00210 -0.00339 D18 -3.07385 -0.00002 -0.00184 0.00000 -0.00184 -3.07569 D19 3.11437 0.00002 -0.00620 0.00000 -0.00620 3.10817 D20 0.04181 0.00001 -0.00595 0.00000 -0.00595 0.03587 D21 0.10559 -0.00003 -0.01536 0.00000 -0.01536 0.09023 D22 -3.03703 0.00001 -0.01757 0.00000 -0.01757 -3.05460 D23 -3.00944 -0.00005 -0.01116 0.00000 -0.01116 -3.02060 D24 0.13112 -0.00001 -0.01337 0.00000 -0.01337 0.11775 D25 0.00441 0.00000 0.00104 0.00000 0.00104 0.00545 D26 -3.13278 -0.00001 0.00067 0.00000 0.00067 -3.13211 D27 3.08001 0.00001 0.00091 0.00000 0.00091 3.08093 D28 -0.05718 0.00001 0.00054 0.00000 0.00054 -0.05664 D29 -1.36167 0.00000 0.01858 0.00000 0.01858 -1.34310 D30 1.84655 -0.00002 0.01876 0.00000 0.01876 1.86531 D31 -3.12604 0.00002 -0.00308 0.00000 -0.00308 -3.12912 D32 0.01654 -0.00002 -0.00097 0.00000 -0.00097 0.01558 D33 -0.13138 0.00001 -0.00509 0.00000 -0.00509 -0.13647 D34 3.01950 -0.00002 -0.00414 0.00000 -0.00414 3.01536 D35 2.89986 0.00003 -0.00640 0.00000 -0.00640 2.89346 D36 -1.29891 0.00003 -0.00755 0.00000 -0.00755 -1.30646 D37 0.75583 0.00002 -0.00666 0.00000 -0.00666 0.74918 D38 -0.23189 0.00000 -0.00539 0.00000 -0.00539 -0.23728 D39 1.85253 0.00000 -0.00655 0.00000 -0.00655 1.84598 D40 -2.37592 0.00000 -0.00565 0.00000 -0.00565 -2.38157 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.040997 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-1.291735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:46:39 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942507 -2.319138 0.104652 2 6 0 -2.796978 -1.258221 -0.245141 3 6 0 -2.302003 0.051777 -0.275905 4 6 0 -0.948223 0.336010 0.028109 5 6 0 -0.102566 -0.751664 0.372211 6 6 0 -0.597353 -2.064126 0.412625 7 6 0 -0.452283 1.746834 0.019861 8 8 0 -1.448130 2.639819 -0.188033 9 8 0 0.711503 2.097022 0.182122 10 8 0 1.218500 -0.559962 0.760016 11 6 0 2.164706 -0.286799 -0.213771 12 8 0 1.915347 -0.344347 -1.400150 13 6 0 3.480766 0.058232 0.423021 14 1 0 -2.322022 -3.351795 0.138081 15 1 0 -3.851943 -1.451610 -0.489931 16 1 0 -2.967180 0.885050 -0.539970 17 1 0 0.088438 -2.876954 0.692584 18 1 0 -1.034632 3.533250 -0.189781 19 1 0 4.284695 0.025011 -0.332637 20 1 0 3.406829 1.084835 0.836292 21 1 0 3.704882 -0.625039 1.264186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406421 0.000000 3 C 2.428024 1.400730 0.000000 4 C 2.836243 2.456447 1.416309 0.000000 5 C 2.431861 2.810264 2.429629 1.420062 0.000000 6 C 1.403324 2.433206 2.803025 2.455934 1.403212 7 C 4.331291 3.820756 2.526293 1.495476 2.547340 8 O 4.992127 4.125212 2.726679 2.367311 3.691419 9 O 5.152887 4.873362 3.670699 2.424784 2.968814 10 O 3.676435 4.197853 3.720389 2.456246 1.390092 11 C 4.593582 5.055982 4.479953 3.183822 2.387466 12 O 4.587730 4.937126 4.382565 3.271520 2.716457 13 C 5.930021 6.448997 5.824857 4.455229 3.674068 14 H 1.100694 2.180709 3.428715 3.936917 3.426584 15 H 2.179926 1.100124 2.169861 3.448991 3.910376 16 H 3.425246 2.170139 1.098423 2.168028 3.422999 17 H 2.186678 3.438786 3.902517 3.440832 2.157771 18 H 5.929702 5.105597 3.705981 3.205820 4.420980 19 H 6.668157 7.197530 6.586997 5.254550 4.510886 20 H 6.382612 6.719125 5.907195 4.492258 3.987976 21 H 6.008952 6.704713 6.237998 4.909469 3.912584 6 7 8 9 10 6 C 0.000000 7 C 3.833891 0.000000 8 O 4.817853 1.353645 0.000000 9 O 4.368225 1.226116 2.257356 0.000000 10 O 2.383382 2.942898 4.271804 2.765967 0.000000 11 C 3.343685 3.322480 4.649552 2.819775 1.384985 12 O 3.543650 3.463400 4.656978 3.148509 2.280001 13 C 4.597343 4.299162 5.597499 3.447248 2.369299 14 H 2.169781 5.431934 6.063784 6.236491 4.551530 15 H 3.432512 4.695489 4.754919 5.819750 5.297810 16 H 3.901430 2.716760 2.347464 3.939924 4.614969 17 H 1.099716 4.703652 5.794075 5.038772 2.578767 18 H 5.646655 1.890598 0.984480 2.291298 4.767924 19 H 5.362304 5.052513 6.302651 4.162440 3.307210 20 H 5.111646 3.999694 5.199793 2.952498 2.738605 21 H 4.615772 4.945315 6.270707 4.188173 2.537818 11 12 13 14 15 11 C 0.000000 12 O 1.213667 0.000000 13 C 1.502187 2.436506 0.000000 14 H 5.445064 5.419058 6.736603 0.000000 15 H 6.134583 5.942740 7.541997 2.519079 0.000000 16 H 5.274077 5.107875 6.571681 4.338990 2.499058 17 H 3.441114 3.759153 4.493981 2.518584 4.353912 18 H 4.982881 5.020271 5.730628 7.012040 5.733773 19 H 2.146092 2.624847 1.103823 7.434588 8.271036 20 H 2.127647 3.044463 1.109131 7.279486 7.802704 21 H 2.161228 3.221787 1.106637 6.710207 7.801650 16 17 18 19 20 16 H 0.000000 17 H 5.000866 0.000000 18 H 3.297019 6.567386 0.000000 19 H 7.305638 5.203946 6.373648 0.000000 20 H 6.523956 5.169926 5.174374 1.805621 0.000000 21 H 7.074726 4.298432 6.470578 1.818954 1.787623 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335026 -1.932577 -0.052595 2 6 0 2.984494 -0.713920 0.214027 3 6 0 2.254530 0.481423 0.195249 4 6 0 0.864638 0.492634 -0.076791 5 6 0 0.228957 -0.750325 -0.336677 6 6 0 0.958965 -1.948659 -0.327402 7 6 0 0.114368 1.785459 -0.123107 8 8 0 0.930658 2.857590 0.005587 9 8 0 -1.097863 1.904489 -0.263416 10 8 0 -1.113527 -0.828529 -0.688783 11 6 0 -2.070628 -0.681213 0.301389 12 8 0 -1.786724 -0.625117 1.480049 13 6 0 -3.442751 -0.621991 -0.307162 14 1 0 2.899750 -2.877341 -0.046594 15 1 0 4.062540 -0.694640 0.432465 16 1 0 2.758545 1.436890 0.394210 17 1 0 0.430510 -2.888774 -0.542564 18 1 0 0.357795 3.657692 -0.023849 19 1 0 -4.208114 -0.761138 0.475961 20 1 0 -3.571637 0.375789 -0.774064 21 1 0 -3.555336 -1.380925 -1.104652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1201234 0.7422042 0.4920337 Leave Link 202 at Tue Nov 11 02:46:39 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.1698337120 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2094 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7813 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.560 Ang**2 GePol: Cavity volume = 203.825 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 452 Leave Link 301 at Tue Nov 11 02:46:41 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70863323686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:47:41 2003, MaxMem= 12582912 cpu: 59.9 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:47:41 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585797793834 Leave Link 401 at Tue Nov 11 02:47:45 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13086D-09 Emax= 0.81510D-09 E= -648.291154836386 DIIS: error= 9.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291154836386 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 9.81D-04 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=5.79D-03 OVMax= 7.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15134D-09 Emax= 0.67559D-09 E= -648.291872597882 Delta-E= -0.000717761497 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291872597882 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.151D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D-01 0.985D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=2.21D-03 DE=-7.18D-04 OVMax= 2.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 9.46D-01 QIter: Polarization charges converged after 30 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12131D-09 Emax= 0.67696D-09 E= -648.291839573864 Delta-E= 0.000033024019 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291872597882 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 5.60D-04 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: -0.411D-02 0.693D+00 0.311D+00 Coeff-En: 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.122D-02 0.753D+00 0.249D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.57D-03 DE= 3.30D-05 OVMax= 2.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.60D-01 3.94D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16201D-09 Emax= 0.93203D-09 E= -648.291881407973 Delta-E= -0.000041834110 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291881407973 IErMin= 4 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.264D+00 0.650D-01 0.671D+00 Coeff: -0.286D-03 0.264D+00 0.650D-01 0.671D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.53D-04 DE=-4.18D-05 OVMax= 1.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 9.69D-01 3.30D-01 6.51D-01 QIter: Polarization charges converged after 25 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14481D-09 Emax= 0.74051D-09 E= -648.291881915881 Delta-E= -0.000000507908 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291881915881 IErMin= 5 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.163D+00 0.376D-01 0.451D+00 0.348D+00 Coeff: -0.196D-04 0.163D+00 0.376D-01 0.451D+00 0.348D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=7.23D-05 DE=-5.08D-07 OVMax= 6.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.69D-01 3.31D-01 6.85D-01 4.17D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.12070D-09 Emax= 0.50714D-09 E= -648.291882022316 Delta-E= -0.000000106435 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291882022316 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-05 0.696D-01 0.159D-01 0.196D+00 0.182D+00 0.537D+00 Coeff: -0.680D-05 0.696D-01 0.159D-01 0.196D+00 0.182D+00 0.537D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.62D-05 DE=-1.06D-07 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.24D-01 CP: 6.56D-01 QIter: Polarization charges converged after 22 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92321D-10 Emax= 0.69920D-09 E= -648.291882023379 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291882023379 IErMin= 7 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-05 0.204D-01 0.468D-02 0.588D-01 0.690D-01 0.419D+00 Coeff-Com: 0.428D+00 Coeff: -0.725D-05 0.204D-01 0.468D-02 0.588D-01 0.690D-01 0.419D+00 Coeff: 0.428D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.02D-05 DE=-1.06D-09 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 9.69D-01 3.32D-01 6.88D-01 4.21D-01 CP: 7.53D-01 5.24D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.92870D-10 Emax= 0.72669D-09 E= -648.291882024475 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291882024475 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-05 0.539D-02 0.124D-02 0.162D-01 0.244D-01 0.218D+00 Coeff-Com: 0.295D+00 0.440D+00 Coeff: -0.577D-05 0.539D-02 0.124D-02 0.162D-01 0.244D-01 0.218D+00 Coeff: 0.295D+00 0.440D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=3.11D-06 DE=-1.10D-09 OVMax= 2.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.28D-01 CP: 7.58D-01 5.40D-01 5.25D-01 QIter: Polarization charges converged after 17 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.22212D-09 Emax= 0.96451D-09 E= -648.291882024661 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291882024661 IErMin= 9 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.142D-02 0.316D-03 0.446D-02 0.795D-02 0.832D-01 Coeff-Com: 0.122D+00 0.223D+00 0.558D+00 Coeff: -0.258D-05 0.142D-02 0.316D-03 0.446D-02 0.795D-02 0.832D-01 Coeff: 0.122D+00 0.223D+00 0.558D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.07D-07 DE=-1.86D-10 OVMax= 8.26D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 9.69D-01 3.32D-01 6.87D-01 4.28D-01 CP: 7.58D-01 5.47D-01 5.20D-01 6.38D-01 QIter: Polarization charges converged after 14 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16846D-09 Emax= 0.64055D-09 E= -648.291882024720 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -648.291882024720 IErMin=10 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05 0.376D-03 0.771D-04 0.125D-02 0.271D-02 0.322D-01 Coeff-Com: 0.495D-01 0.103D+00 0.374D+00 0.437D+00 Coeff: -0.108D-05 0.376D-03 0.771D-04 0.125D-02 0.271D-02 0.322D-01 Coeff: 0.495D-01 0.103D+00 0.374D+00 0.437D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=2.22D-07 DE=-5.93D-11 OVMax= 4.61D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.19904D-09 Emax= 0.89643D-09 Error on total polarization charges = 0.01982 SCF Done: E(RB-VWN5+P8) = -648.291882025 A.U. after 10 cycles Convg = 0.5416D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417299042492D+02 PE=-3.072359843118D+03 EE= 1.003168223132D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272885 (a.u.) = -648.291882 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277350 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.92 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.39 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.12 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.13 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.71 0.005 -0.03 0.65 -0.25 5 C5 2.79 0.000 0.00 0.60 -0.26 6 C6 9.70 0.003 -0.11 1.60 -0.88 7 C7 6.61 -0.023 0.01 1.21 -0.72 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 10.13 0.112 -1.48 1.97 -1.14 10 O10 5.60 0.048 -0.41 1.03 -0.56 11 C11 3.05 -0.009 -0.01 0.77 -0.27 12 O12 14.05 0.156 -3.13 2.33 -1.53 13 C13 14.59 -0.018 -0.03 2.18 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.59 -0.034 -0.23 0.79 -0.58 17 H17 6.05 -0.046 -0.39 0.92 -0.80 18 H18 6.63 -0.121 -2.28 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.16 -0.029 -0.08 0.93 -0.56 21 H21 5.32 -0.035 -0.24 0.93 -0.76 Added spheres: 45.29 0.036 -1.80 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291882025 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:51:41 2003, MaxMem= 12582912 cpu: 235.9 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:52:04 2003, MaxMem= 12582912 cpu: 22.0 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:52:04 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 29.5 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.33580278D-01-6.76047203D-02-7.17049469D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019447 0.000062225 0.000003327 2 6 0.000021821 -0.000058925 0.000022760 3 6 0.000093084 0.000016799 -0.000021022 4 6 -0.000220614 -0.000038833 0.000019994 5 6 0.000302636 -0.000184125 0.000172425 6 6 -0.000036119 0.000071305 -0.000091241 7 6 -0.000373756 0.000271805 0.000051248 8 8 0.000300039 -0.000213803 0.000016828 9 8 0.000112982 0.000042480 -0.000074158 10 8 0.000000808 0.000198624 -0.000379508 11 6 -0.000236187 -0.000130991 0.000404655 12 8 -0.000032418 -0.000019687 -0.000070000 13 6 0.000138319 0.000015811 -0.000114180 14 1 0.000007920 0.000010683 -0.000017846 15 1 0.000025809 0.000005389 0.000030818 16 1 0.000020751 -0.000020085 0.000020313 17 1 -0.000018660 0.000025301 -0.000019128 18 1 -0.000013365 -0.000026500 -0.000018817 19 1 -0.000027481 -0.000010205 0.000041038 20 1 -0.000056170 -0.000031108 0.000027045 21 1 0.000010047 0.000013839 -0.000004552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404655 RMS 0.000131144 Leave Link 716 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392128 RMS 0.000072336 Search for a local minimum. Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 8 7 10 9 12 11 13 Eigenvalues --- 0.00192 0.00565 0.01235 0.01767 0.01956 Eigenvalues --- 0.02079 0.02115 0.02132 0.02141 0.02156 Eigenvalues --- 0.02166 0.02216 0.02304 0.03931 0.05631 Eigenvalues --- 0.07202 0.07338 0.07590 0.14484 0.15875 Eigenvalues --- 0.15989 0.15996 0.16003 0.16035 0.16125 Eigenvalues --- 0.16533 0.19829 0.21997 0.22447 0.24284 Eigenvalues --- 0.24479 0.24938 0.25157 0.25813 0.28752 Eigenvalues --- 0.31701 0.33344 0.33778 0.34136 0.34551 Eigenvalues --- 0.34665 0.34937 0.34978 0.35076 0.36020 Eigenvalues --- 0.37303 0.41401 0.42212 0.43969 0.45571 Eigenvalues --- 0.46309 0.47356 0.50216 0.51701 0.53805 Eigenvalues --- 0.92984 0.964461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.97459068D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.00875890 RMS(Int)= 0.00005329 Iteration 2 RMS(Cart)= 0.00006925 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65775 -0.00010 0.00000 -0.00031 -0.00031 2.65744 R2 2.65190 -0.00004 0.00000 0.00000 0.00000 2.65189 R3 2.08001 -0.00001 0.00000 -0.00003 -0.00003 2.07998 R4 2.64700 -0.00003 0.00000 0.00013 0.00013 2.64712 R5 2.07893 -0.00003 0.00000 -0.00012 -0.00012 2.07881 R6 2.67644 -0.00011 0.00000 -0.00055 -0.00055 2.67589 R7 2.07572 -0.00003 0.00000 -0.00010 -0.00010 2.07562 R8 2.68353 0.00010 0.00000 0.00026 0.00026 2.68379 R9 2.82604 0.00008 0.00000 0.00064 0.00064 2.82668 R10 2.65169 -0.00008 0.00000 -0.00038 -0.00038 2.65130 R11 2.62689 -0.00021 0.00000 -0.00061 -0.00061 2.62628 R12 2.07816 -0.00004 0.00000 -0.00009 -0.00009 2.07807 R13 2.55802 -0.00037 0.00000 -0.00143 -0.00143 2.55659 R14 2.31702 0.00011 0.00000 0.00019 0.00019 2.31722 R15 1.86040 -0.00003 0.00000 0.00012 0.00012 1.86052 R16 2.61724 -0.00039 0.00000 -0.00197 -0.00197 2.61528 R17 2.29350 0.00007 0.00000 0.00035 0.00035 2.29385 R18 2.83872 0.00004 0.00000 0.00020 0.00020 2.83892 R19 2.08592 -0.00005 0.00000 -0.00042 -0.00042 2.08551 R20 2.09595 -0.00001 0.00000 -0.00011 -0.00011 2.09585 R21 2.09124 -0.00001 0.00000 0.00007 0.00007 2.09131 A1 2.09424 0.00001 0.00000 0.00013 0.00012 2.09437 A2 2.10109 -0.00001 0.00000 -0.00013 -0.00013 2.10095 A3 2.08785 0.00000 0.00000 0.00001 0.00001 2.08786 A4 2.09007 -0.00001 0.00000 0.00001 0.00001 2.09008 A5 2.10058 0.00000 0.00000 -0.00004 -0.00004 2.10054 A6 2.09252 0.00001 0.00000 0.00003 0.00003 2.09255 A7 2.11851 0.00001 0.00000 -0.00025 -0.00025 2.11827 A8 2.09527 0.00000 0.00000 0.00017 0.00017 2.09544 A9 2.06940 -0.00001 0.00000 0.00008 0.00008 2.06948 A10 2.05728 0.00001 0.00000 0.00039 0.00038 2.05766 A11 2.10033 -0.00003 0.00000 0.00047 0.00047 2.10079 A12 2.12519 0.00002 0.00000 -0.00070 -0.00070 2.12449 A13 2.10993 -0.00007 0.00000 -0.00028 -0.00028 2.10966 A14 2.12693 0.00000 0.00000 -0.00178 -0.00178 2.12516 A15 2.04435 0.00007 0.00000 0.00206 0.00206 2.04641 A16 2.09629 0.00004 0.00000 0.00002 0.00002 2.09631 A17 2.11684 -0.00002 0.00000 -0.00026 -0.00025 2.11659 A18 2.07004 -0.00002 0.00000 0.00023 0.00023 2.07028 A19 1.95975 0.00000 0.00000 0.00053 0.00053 1.96028 A20 2.19380 0.00002 0.00000 -0.00051 -0.00052 2.19329 A21 2.12962 -0.00002 0.00000 0.00000 -0.00001 2.12962 A22 1.86498 0.00001 0.00000 0.00083 0.00083 1.86581 A23 2.07181 0.00006 0.00000 -0.00021 -0.00021 2.07160 A24 2.13835 -0.00005 0.00000 -0.00026 -0.00027 2.13809 A25 1.92387 0.00006 0.00000 0.00035 0.00035 1.92423 A26 2.22090 -0.00001 0.00000 -0.00007 -0.00007 2.22083 A27 1.91873 0.00004 0.00000 0.00061 0.00061 1.91934 A28 1.88825 -0.00007 0.00000 -0.00057 -0.00057 1.88767 A29 1.93674 0.00001 0.00000 -0.00034 -0.00034 1.93640 A30 1.90868 0.00004 0.00000 0.00113 0.00113 1.90981 A31 1.93294 -0.00002 0.00000 -0.00018 -0.00018 1.93276 A32 1.87734 -0.00001 0.00000 -0.00066 -0.00066 1.87668 D1 -0.00730 0.00002 0.00000 0.00201 0.00201 -0.00529 D2 3.13914 0.00001 0.00000 0.00132 0.00132 3.14046 D3 3.13509 0.00002 0.00000 0.00195 0.00195 3.13704 D4 -0.00165 0.00001 0.00000 0.00126 0.00126 -0.00039 D5 -0.00005 0.00000 0.00000 -0.00064 -0.00064 -0.00070 D6 3.13740 0.00000 0.00000 -0.00130 -0.00130 3.13611 D7 3.14074 0.00000 0.00000 -0.00059 -0.00059 3.14016 D8 -0.00498 0.00000 0.00000 -0.00124 -0.00124 -0.00622 D9 0.00944 -0.00002 0.00000 -0.00074 -0.00074 0.00870 D10 -3.13236 -0.00002 0.00000 -0.00171 -0.00171 -3.13407 D11 -3.13697 0.00000 0.00000 -0.00006 -0.00006 -3.13703 D12 0.00441 -0.00001 0.00000 -0.00103 -0.00103 0.00338 D13 -0.00408 -0.00001 0.00000 -0.00183 -0.00183 -0.00592 D14 -3.11609 -0.00004 0.00000 -0.00788 -0.00788 -3.12397 D15 3.13771 0.00000 0.00000 -0.00088 -0.00087 3.13684 D16 0.02571 -0.00004 0.00000 -0.00692 -0.00692 0.01879 D17 -0.00339 0.00003 0.00000 0.00321 0.00321 -0.00018 D18 -3.07569 0.00000 0.00000 0.00295 0.00296 -3.07274 D19 3.10817 0.00006 0.00000 0.00936 0.00936 3.11753 D20 0.03587 0.00003 0.00000 0.00911 0.00911 0.04498 D21 0.09023 -0.00003 0.00000 0.01422 0.01422 0.10445 D22 -3.05460 0.00008 0.00000 0.01788 0.01788 -3.03672 D23 -3.02060 -0.00006 0.00000 0.00792 0.00792 -3.01268 D24 0.11775 0.00004 0.00000 0.01158 0.01158 0.12933 D25 0.00545 -0.00002 0.00000 -0.00201 -0.00201 0.00344 D26 -3.13211 -0.00002 0.00000 -0.00138 -0.00138 -3.13349 D27 3.08093 0.00000 0.00000 -0.00192 -0.00192 3.07901 D28 -0.05664 0.00000 0.00000 -0.00128 -0.00128 -0.05792 D29 -1.34310 -0.00007 0.00000 -0.01971 -0.01971 -1.36280 D30 1.86531 -0.00009 0.00000 -0.01987 -0.01987 1.84544 D31 -3.12912 0.00007 0.00000 0.00558 0.00558 -3.12354 D32 0.01558 -0.00004 0.00000 0.00208 0.00208 0.01765 D33 -0.13647 0.00001 0.00000 0.00236 0.00236 -0.13411 D34 3.01536 -0.00001 0.00000 0.00085 0.00085 3.01620 D35 2.89346 0.00001 0.00000 0.01029 0.01029 2.90375 D36 -1.30646 0.00004 0.00000 0.01166 0.01166 -1.29479 D37 0.74918 0.00000 0.00000 0.01032 0.01032 0.75950 D38 -0.23728 0.00000 0.00000 0.00868 0.00868 -0.22860 D39 1.84598 0.00003 0.00000 0.01006 0.01006 1.85604 D40 -2.38157 -0.00001 0.00000 0.00872 0.00872 -2.37285 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.047611 0.001800 NO RMS Displacement 0.008772 0.001200 NO Predicted change in Energy=-4.960961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 11 02:52:34 2003, MaxMem= 12582912 cpu: 0.3 (Enter /mf/frisch/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939388 -2.318239 0.099975 2 6 0 -2.796664 -1.257972 -0.244221 3 6 0 -2.304435 0.053214 -0.271368 4 6 0 -0.951041 0.338866 0.031680 5 6 0 -0.102968 -0.747889 0.373293 6 6 0 -0.594684 -2.061439 0.408420 7 6 0 -0.454566 1.749819 0.017809 8 8 0 -1.451671 2.643370 -0.176244 9 8 0 0.712182 2.098647 0.161435 10 8 0 1.216549 -0.551723 0.762973 11 6 0 2.165913 -0.295549 -0.210879 12 8 0 1.919792 -0.369541 -1.397213 13 6 0 3.480725 0.056934 0.424659 14 1 0 -2.316390 -3.351940 0.128703 15 1 0 -3.851515 -1.452765 -0.488101 16 1 0 -2.971322 0.885937 -0.532621 17 1 0 0.092703 -2.873934 0.685219 18 1 0 -1.037432 3.536452 -0.188106 19 1 0 4.285586 0.020983 -0.329558 20 1 0 3.402855 1.085465 0.832217 21 1 0 3.705616 -0.620509 1.270367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406257 0.000000 3 C 2.427950 1.400798 0.000000 4 C 2.835789 2.456081 1.416019 0.000000 5 C 2.431695 2.810250 2.429776 1.420199 0.000000 6 C 1.403322 2.433149 2.803055 2.455685 1.403008 7 C 4.331344 3.821111 2.526679 1.495817 2.547259 8 O 4.993168 4.127238 2.728583 2.367403 3.690748 9 O 5.152036 4.872725 3.670299 2.424866 2.968521 10 O 3.676966 4.197512 3.719293 2.454870 1.389768 11 C 4.587091 5.055150 4.484340 3.190098 2.386145 12 O 4.575179 4.935955 4.392077 3.284092 2.714663 13 C 5.926591 6.448410 5.826881 4.458079 3.673313 14 H 1.100679 2.180467 3.428596 3.936450 3.426390 15 H 2.179703 1.100060 2.169885 3.448603 3.910301 16 H 3.425173 2.170260 1.098372 2.167777 3.423087 17 H 2.186482 3.438551 3.902502 3.440727 2.157697 18 H 5.930760 5.107303 3.707449 3.206294 4.420856 19 H 6.663839 7.197310 6.590356 5.258689 4.510495 20 H 6.376593 6.714495 5.903948 4.489397 3.982786 21 H 6.009839 6.706711 6.241118 4.913166 3.914879 6 7 8 9 10 6 C 0.000000 7 C 3.833783 0.000000 8 O 4.817829 1.352889 0.000000 9 O 4.367518 1.226218 2.256770 0.000000 10 O 2.384432 2.940236 4.267334 2.764180 0.000000 11 C 3.335085 3.332077 4.661047 2.825619 1.383945 12 O 3.527806 3.483037 4.683499 3.159059 2.279066 13 C 4.593117 4.303243 5.601720 3.450030 2.368842 14 H 2.169771 5.432000 6.065020 6.235561 4.552491 15 H 3.432372 4.695929 4.757607 5.819085 5.297389 16 H 3.901409 2.717228 2.350513 3.939617 4.613425 17 H 1.099667 4.703619 5.793777 5.038320 2.581035 18 H 5.646968 1.890554 0.984546 2.291422 4.764258 19 H 5.357063 5.057526 6.310034 4.162568 3.307658 20 H 5.105186 3.998040 5.197161 2.952322 2.732236 21 H 4.616471 4.949188 6.272415 4.193349 2.541187 11 12 13 14 15 11 C 0.000000 12 O 1.213853 0.000000 13 C 1.502293 2.436721 0.000000 14 H 5.435797 5.400774 6.731609 0.000000 15 H 6.133958 5.942040 7.541489 2.518714 0.000000 16 H 5.281156 5.123158 6.575146 4.338881 2.499250 17 H 3.427719 3.734536 4.487379 2.518319 4.353534 18 H 4.994614 5.046177 5.735527 7.013276 5.735970 19 H 2.146460 2.624762 1.103602 7.427833 8.271002 20 H 2.127269 3.047438 1.109073 7.272913 7.798188 21 H 2.161104 3.219958 1.106673 6.710340 7.803530 16 17 18 19 20 16 H 0.000000 17 H 5.000802 0.000000 18 H 3.299068 6.567568 0.000000 19 H 7.311093 5.195246 6.380678 0.000000 20 H 6.521712 5.162902 5.173446 1.806117 0.000000 21 H 7.078251 4.298076 6.473327 1.818692 1.787172 21 21 H 0.000000 Stoichiometry C9H8O4 Framework group C1[X(C9H8O4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321683 -1.943382 -0.051673 2 6 0 2.980106 -0.729197 0.212511 3 6 0 2.258768 0.471432 0.192582 4 6 0 0.869210 0.492038 -0.079103 5 6 0 0.224704 -0.746368 -0.339734 6 6 0 0.945778 -1.949837 -0.327639 7 6 0 0.125267 1.789182 -0.116959 8 8 0 0.947868 2.856786 0.000772 9 8 0 -1.088495 1.913974 -0.238696 10 8 0 -1.117355 -0.812181 -0.694700 11 6 0 -2.074104 -0.679545 0.296432 12 8 0 -1.790596 -0.644516 1.476193 13 6 0 -3.445746 -0.604110 -0.311670 14 1 0 2.879322 -2.892305 -0.042910 15 1 0 4.058270 -0.717495 0.430589 16 1 0 2.769371 1.423402 0.391221 17 1 0 0.410980 -2.886462 -0.542098 18 1 0 0.378755 3.659987 -0.016816 19 1 0 -4.212598 -0.744101 0.469534 20 1 0 -3.565604 0.398361 -0.770723 21 1 0 -3.563871 -1.355173 -1.115832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183364 0.7425859 0.4916137 Leave Link 202 at Tue Nov 11 02:52:35 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l301.exe) Standard basis: SVP (5D, 7F) There are 222 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 222 basis functions, 381 primitive gaussians, 235 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.0769999753 Hartrees. IExCor= 418 DFT=T Ex=B Corr=VWN5+P8 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Standard density basis: Auto (5D, 7F) Shells with S=P=... and L > 2 split apart in FixB. 1337 Density fitting functions ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : Klamt. Polarization charges : Total charges. Charge compensation : None. Solution method : Iterative solution. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 21. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical q*S(x)*q algorithm for C-PCM (CSMder). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ GePol: Number of tesserae being generated = 2072 GePol: Average area of tesserae = 0.10 Ang**2 GePol: Minimum area of tessera = 0.10D-02 Ang**2 GePol: Maximum area of tessera = 0.35817 Ang**2 GePol: Number of small tesserae = 0 GePol: Fraction of small tesserae (<1% of avg) = 0.00% GePol: Total count of vertices = 7703 GePol: Maximum number of vertices in a tessera = 8 GePol: Cavity surface area = 202.702 Ang**2 GePol: Cavity volume = 203.834 Ang**3 GePol: Maximum number of non-zero 1st derivatives = 422 Leave Link 301 at Tue Nov 11 02:52:36 2003, MaxMem= 12582912 cpu: 1.2 (Enter /mf/frisch/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 NBasis= 222 NBas6D= 235 NTT= 24753 NTT6D= 27730 NDBShl= 201 NDBF= 1337 NDBF6D= 1587 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-05 TolIt= 1.00D-10. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Rank-A= 1319 S*AI*S= 8.70871773029 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1330 NPtTot= 169358 NUsed= 178753 NTot= 178785 NSgBfM= 234 234 234 234. Leave Link 302 at Tue Nov 11 02:53:37 2003, MaxMem= 12582912 cpu: 60.2 (Enter /mf/frisch/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 11 02:53:37 2003, MaxMem= 12582912 cpu: 0.2 (Enter /mf/frisch/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 418 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 418 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -648.585114025135 Leave Link 401 at Tue Nov 11 02:53:41 2003, MaxMem= 12582912 cpu: 3.5 (Enter /mf/frisch/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density fitting will be used, IDenFit=2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 178752 words used for storage of precomputed grid. IEnd= 392182 IEndB= 392182 NGot= 12582912 MDV= 12262831 LenX= 12262831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T. Petite list used in FoFCou. QIter: Polarization charges converged after 41 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.20569D-09 Emax= 0.77725D-09 E= -648.291162758789 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -648.291162758789 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 5.06D-04 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.84D-04 MaxDP=6.40D-03 OVMax= 7.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 QIter: Polarization charges converged after 28 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13041D-09 Emax= 0.47593D-09 E= -648.291863551434 Delta-E= -0.000700792645 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -648.291863551434 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 5.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.138D-01 0.986D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=1.95D-03 DE=-7.01D-04 OVMax= 2.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 9.49D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18578D-09 Emax= 0.80651D-09 E= -648.291835829586 Delta-E= 0.000027721849 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -648.291863551434 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.449D-02 0.684D+00 0.320D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: -0.140D-02 0.742D+00 0.260D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.44D-03 DE= 2.77D-05 OVMax= 1.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 9.61D-01 3.82D-01 QIter: Polarization charges converged after 29 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.13915D-09 Emax= 0.59600D-09 E= -648.291872010203 Delta-E= -0.000036180617 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -648.291872010203 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.259D+00 0.915D-01 0.650D+00 Coeff: -0.157D-03 0.259D+00 0.915D-01 0.650D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.39D-04 DE=-3.62D-05 OVMax= 1.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 9.70D-01 3.39D-01 6.43D-01 QIter: Polarization charges converged after 24 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18508D-09 Emax= 0.74092D-09 E= -648.291872453687 Delta-E= -0.000000443484 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -648.291872453687 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.162D+00 0.566D-01 0.430D+00 0.350D+00 Coeff: 0.141D-04 0.162D+00 0.566D-01 0.430D+00 0.350D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=5.54D-05 DE=-4.43D-07 OVMax= 6.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 9.70D-01 3.40D-01 6.67D-01 4.20D-01 QIter: Polarization charges converged after 23 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14865D-09 Emax= 0.81754D-09 E= -648.291872526138 Delta-E= -0.000000072451 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -648.291872526138 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 9.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05 0.677D-01 0.238D-01 0.182D+00 0.186D+00 0.541D+00 Coeff: 0.412D-05 0.677D-01 0.238D-01 0.182D+00 0.186D+00 0.541D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=1.42D-05 DE=-7.25D-08 OVMax= 2.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.37D-01 CP: 6.91D-01 QIter: Polarization charges converged after 21 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.14507D-09 Emax= 0.77010D-09 E= -648.291872526997 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -648.291872526997 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-05 0.194D-01 0.703D-02 0.530D-01 0.735D-01 0.428D+00 Coeff-Com: 0.419D+00 Coeff: -0.457D-05 0.194D-01 0.703D-02 0.530D-01 0.735D-01 0.428D+00 Coeff: 0.419D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=8.92D-06 DE=-8.59D-10 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.68D-01 4.34D-01 CP: 7.73D-01 5.03D-01 QIter: Polarization charges converged after 20 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16569D-09 Emax= 0.77781D-09 E= -648.291872527919 Delta-E= -0.000000000923 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -648.291872527919 IErMin= 8 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-05 0.515D-02 0.195D-02 0.145D-01 0.271D-01 0.219D+00 Coeff-Com: 0.278D+00 0.454D+00 Coeff: -0.541D-05 0.515D-02 0.195D-02 0.145D-01 0.271D-01 0.219D+00 Coeff: 0.278D+00 0.454D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=2.68D-06 DE=-9.23D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.40D-01 CP: 7.77D-01 5.20D-01 5.47D-01 QIter: Polarization charges converged after 16 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.16878D-09 Emax= 0.72299D-09 E= -648.291872527950 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -648.291872527950 IErMin= 9 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.136D-02 0.524D-03 0.396D-02 0.921D-02 0.856D-01 Coeff-Com: 0.117D+00 0.240D+00 0.543D+00 Coeff: -0.251D-05 0.136D-02 0.524D-03 0.396D-02 0.921D-02 0.856D-01 Coeff: 0.117D+00 0.240D+00 0.543D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.49D-07 DE=-3.01D-11 OVMax= 6.22D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 9.70D-01 3.41D-01 6.67D-01 4.40D-01 CP: 7.78D-01 5.24D-01 5.37D-01 6.25D-01 QIter: Polarization charges converged after 13 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.18554D-09 Emax= 0.67826D-09 E= -648.291872527903 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -648.291872527950 IErMin=10 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-06 0.342D-03 0.134D-03 0.105D-02 0.311D-02 0.321D-01 Coeff-Com: 0.462D-01 0.107D+00 0.345D+00 0.466D+00 Coeff: -0.968D-06 0.342D-03 0.134D-03 0.105D-02 0.311D-02 0.321D-01 Coeff: 0.462D-01 0.107D+00 0.345D+00 0.466D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.40D-07 DE= 4.64D-11 OVMax= 3.27D-07 QIter: Polarization charges converged after 12 iterations. QIter: iQ= 1 Qconv= 0.10000D-08 Erms= 0.15404D-09 Emax= 0.64225D-09 Error on total polarization charges = 0.01980 SCF Done: E(RB-VWN5+P8) = -648.291872528 A.U. after 10 cycles Convg = 0.4389D-08 -V/T = 2.0102 S**2 = 0.0000 KE= 6.417332370159D+02 PE=-3.072174911260D+03 EE= 1.003072801741D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -648.272828 (a.u.) = -648.291873 Total free energy in solution: with all non electrostatic terms (a.u.) = -648.277321 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.95 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.40 Dispersion energy (kcal/mol) = -18.77 Repulsion energy (kcal/mol) = 1.50 Total non electrostatic (kcal/mol) = 9.13 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 11.44 0.001 -0.14 1.65 -1.04 2 C2 11.46 0.008 -0.12 1.65 -1.04 3 C3 9.04 0.005 -0.09 1.46 -0.96 4 C4 2.57 0.004 -0.03 0.66 -0.25 5 C5 2.79 0.000 0.00 0.59 -0.26 6 C6 9.68 0.003 -0.12 1.60 -0.88 7 C7 6.62 -0.022 0.01 1.21 -0.73 8 O8 11.00 0.045 -0.30 1.75 -1.26 9 O9 9.75 0.108 -1.43 1.98 -1.14 10 O10 5.67 0.048 -0.41 1.03 -0.56 11 C11 3.24 -0.010 -0.01 0.77 -0.27 12 O12 14.38 0.159 -3.17 2.34 -1.53 13 C13 14.76 -0.019 -0.03 2.19 -1.35 14 H14 6.54 -0.046 -0.49 0.92 -0.82 15 H15 6.54 -0.044 -0.44 0.92 -0.82 16 H16 4.60 -0.034 -0.23 0.79 -0.59 17 H17 6.04 -0.046 -0.39 0.92 -0.80 18 H18 6.64 -0.121 -2.29 1.19 -0.92 19 H19 5.26 -0.032 -0.12 0.93 -0.74 20 H20 4.17 -0.029 -0.08 0.92 -0.56 21 H21 5.33 -0.035 -0.24 0.93 -0.76 Added spheres: 45.20 0.039 -1.84 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -648.291872528 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Nov 11 02:57:35 2003, MaxMem= 12582912 cpu: 233.5 (Enter /mf/frisch/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. D1PCM: C-PCM CSMder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=T I1PDM=0. Leave Link 701 at Tue Nov 11 02:57:56 2003, MaxMem= 12582912 cpu: 21.4 (Enter /mf/frisch/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Nov 11 02:57:56 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l703.exe) Compute integral first derivatives, UseDBF=T. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 4 ISCF1= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T. Symmetry not used in FoFCou. Leave Link 703 at Tue Nov 11 02:58:26 2003, MaxMem= 12582912 cpu: 29.4 (Enter /mf/frisch/g03/l716.exe) Dipole = 8.38141264D-01-5.79650288D-02-7.24813800D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038855 -0.000016966 0.000004026 2 6 0.000000841 0.000010436 -0.000001290 3 6 0.000002321 -0.000001500 0.000011560 4 6 0.000061149 0.000048795 0.000034745 5 6 -0.000113316 0.000010263 -0.000060304 6 6 0.000025674 -0.000008120 0.000022326 7 6 0.000059296 -0.000003768 -0.000042494 8 8 -0.000167887 0.000039833 -0.000068197 9 8 0.000084696 -0.000002823 0.000036863 10 8 0.000028894 0.000025555 0.000052819 11 6 0.000084308 0.000011179 0.000072394 12 8 -0.000038661 -0.000019367 -0.000076755 13 6 -0.000040404 0.000037484 0.000017780 14 1 0.000022066 0.000013596 0.000010184 15 1 -0.000010843 -0.000000005 0.000000852 16 1 -0.000012678 0.000014828 -0.000005858 17 1 0.000003801 -0.000004577 0.000010748 18 1 -0.000004633 -0.000099289 0.000049863 19 1 0.000036211 -0.000006064 -0.000064489 20 1 0.000009528 -0.000026593 -0.000003136 21 1 0.000008491 -0.000022898 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167887 RMS 0.000044384 Leave Link 716 at Tue Nov 11 02:58:26 2003, MaxMem= 12582912 cpu: 0.0 (Enter /mf/frisch/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190416 RMS 0.000047498 Search for a local minimum. Step number 14 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4