Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2852.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2853. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------- 4_hydroxybenzoic_acid_3456 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1878 -1.1039 -0.0235 C -0.177 1.3206 -0.0489 C 1.2194 -1.1145 -0.0275 C 1.2311 1.3181 -0.0434 C -0.917 0.1112 -0.0341 C 1.9327 0.0979 -0.0348 C -2.3073 0.1118 -0.0243 O 3.1883 0.0923 -0.0342 O -2.953 -0.8204 0.4476 O -2.9642 1.0392 -0.4758 H -0.668 -2.0077 -0.0215 H -0.6512 2.228 -0.0517 H 1.7166 -2.0085 -0.0254 H 1.7381 2.2069 -0.0438 H 3.6321 -0.6686 -0.0308 H -3.8329 -0.8024 0.4721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4072 estimate D2E/DX2 ! ! R2 R(1,5) 1.4171 estimate D2E/DX2 ! ! R3 R(1,11) 1.0235 estimate D2E/DX2 ! ! R4 R(2,4) 1.4081 estimate D2E/DX2 ! ! R5 R(2,5) 1.4179 estimate D2E/DX2 ! ! R6 R(2,12) 1.0238 estimate D2E/DX2 ! ! R7 R(3,6) 1.4067 estimate D2E/DX2 ! ! R8 R(3,13) 1.023 estimate D2E/DX2 ! ! R9 R(4,6) 1.4076 estimate D2E/DX2 ! ! R10 R(4,14) 1.0232 estimate D2E/DX2 ! ! R11 R(5,7) 1.3903 estimate D2E/DX2 ! ! R12 R(6,8) 1.2556 estimate D2E/DX2 ! ! R13 R(7,9) 1.2283 estimate D2E/DX2 ! ! R14 R(7,10) 1.2229 estimate D2E/DX2 ! ! R15 R(8,15) 0.8809 estimate D2E/DX2 ! ! R16 R(9,16) 0.8804 estimate D2E/DX2 ! ! A1 A(3,1,5) 121.3976 estimate D2E/DX2 ! ! A2 A(3,1,11) 117.5509 estimate D2E/DX2 ! ! A3 A(5,1,11) 121.0491 estimate D2E/DX2 ! ! A4 A(4,2,5) 121.3547 estimate D2E/DX2 ! ! A5 A(4,2,12) 117.6933 estimate D2E/DX2 ! ! A6 A(5,2,12) 120.9473 estimate D2E/DX2 ! ! A7 A(1,3,6) 120.0387 estimate D2E/DX2 ! ! A8 A(1,3,13) 119.5117 estimate D2E/DX2 ! ! A9 A(6,3,13) 120.4496 estimate D2E/DX2 ! ! A10 A(2,4,6) 120.0008 estimate D2E/DX2 ! ! A11 A(2,4,14) 119.5997 estimate D2E/DX2 ! ! A12 A(6,4,14) 120.3993 estimate D2E/DX2 ! ! A13 A(1,5,2) 117.5726 estimate D2E/DX2 ! ! A14 A(1,5,7) 120.988 estimate D2E/DX2 ! ! A15 A(2,5,7) 121.4388 estimate D2E/DX2 ! ! A16 A(3,6,4) 119.6328 estimate D2E/DX2 ! ! A17 A(3,6,8) 120.2137 estimate D2E/DX2 ! ! A18 A(4,6,8) 120.1535 estimate D2E/DX2 ! ! A19 A(5,7,9) 121.8753 estimate D2E/DX2 ! ! A20 A(5,7,10) 122.3361 estimate D2E/DX2 ! ! A21 A(9,7,10) 115.7874 estimate D2E/DX2 ! ! A22 A(6,8,15) 120.5086 estimate D2E/DX2 ! ! A23 A(7,9,16) 121.3702 estimate D2E/DX2 ! ! D1 D(5,1,3,6) 0.3522 estimate D2E/DX2 ! ! D2 D(5,1,3,13) -179.6258 estimate D2E/DX2 ! ! D3 D(11,1,3,6) 179.792 estimate D2E/DX2 ! ! D4 D(11,1,3,13) -0.186 estimate D2E/DX2 ! ! D5 D(3,1,5,2) -0.0015 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -179.7239 estimate D2E/DX2 ! ! D7 D(11,1,5,2) -179.4218 estimate D2E/DX2 ! ! D8 D(11,1,5,7) 0.8558 estimate D2E/DX2 ! ! D9 D(5,2,4,6) 0.5617 estimate D2E/DX2 ! ! D10 D(5,2,4,14) -179.3162 estimate D2E/DX2 ! ! D11 D(12,2,4,6) 179.7845 estimate D2E/DX2 ! ! D12 D(12,2,4,14) -0.0934 estimate D2E/DX2 ! ! D13 D(4,2,5,1) -0.4553 estimate D2E/DX2 ! ! D14 D(4,2,5,7) 179.2657 estimate D2E/DX2 ! ! D15 D(12,2,5,1) -179.6529 estimate D2E/DX2 ! ! D16 D(12,2,5,7) 0.0682 estimate D2E/DX2 ! ! D17 D(1,3,6,4) -0.2498 estimate D2E/DX2 ! ! D18 D(1,3,6,8) 179.779 estimate D2E/DX2 ! ! D19 D(13,3,6,4) 179.728 estimate D2E/DX2 ! ! D20 D(13,3,6,8) -0.2432 estimate D2E/DX2 ! ! D21 D(2,4,6,3) -0.1992 estimate D2E/DX2 ! ! D22 D(2,4,6,8) 179.772 estimate D2E/DX2 ! ! D23 D(14,4,6,3) 179.6776 estimate D2E/DX2 ! ! D24 D(14,4,6,8) -0.3511 estimate D2E/DX2 ! ! D25 D(1,5,7,9) 25.8766 estimate D2E/DX2 ! ! D26 D(1,5,7,10) -154.5463 estimate D2E/DX2 ! ! D27 D(2,5,7,9) -153.835 estimate D2E/DX2 ! ! D28 D(2,5,7,10) 25.7421 estimate D2E/DX2 ! ! D29 D(3,6,8,15) 0.1195 estimate D2E/DX2 ! ! D30 D(4,6,8,15) -179.8516 estimate D2E/DX2 ! ! D31 D(5,7,9,16) 178.1512 estimate D2E/DX2 ! ! D32 D(10,7,9,16) -1.452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.424657 0.000000 3 C 1.407246 2.807152 0.000000 4 C 2.807091 1.408113 2.432680 0.000000 5 C 1.417150 1.417910 2.463045 2.463946 0.000000 6 C 2.437411 2.438448 1.406685 1.407553 2.849731 7 C 2.443401 2.449486 3.733823 3.738422 1.390335 8 O 3.581768 3.582483 2.309324 2.309394 4.105344 9 O 2.819333 3.540702 4.209648 4.724506 2.290242 10 O 3.536361 2.833710 4.726722 4.226736 2.290701 11 H 1.023450 3.364433 2.088090 3.829883 2.133518 12 H 3.364089 1.023840 3.830409 2.090703 2.133495 13 H 2.108327 3.830037 1.022961 3.361890 3.380688 14 H 3.830261 2.110252 3.361698 1.023237 3.382545 15 H 3.844629 4.297265 2.453560 3.116398 4.615453 16 H 3.690972 4.259598 5.086526 5.514196 3.097318 6 7 8 9 10 6 C 0.000000 7 C 4.240036 0.000000 8 O 1.255613 5.495644 0.000000 9 O 4.994602 1.228257 6.227417 0.000000 10 O 5.006012 1.222882 6.240584 2.076272 0.000000 11 H 3.346247 2.679476 4.391038 2.617434 3.842203 12 H 3.348754 2.687326 4.393550 3.852314 2.634972 13 H 2.117477 4.548345 2.565022 4.841536 5.603680 14 H 2.117978 4.555775 2.564119 5.604680 4.864337 15 H 1.864269 5.990454 0.880874 6.604200 6.828307 16 H 5.857442 1.846518 7.096061 0.880425 2.246029 11 12 13 14 15 11 H 0.000000 12 H 4.235841 0.000000 13 H 2.384603 4.853360 0.000000 14 H 4.853109 2.389406 4.215495 0.000000 15 H 4.503791 5.170821 2.337627 3.443241 0.000000 16 H 3.422423 4.425032 5.700801 6.352801 7.483117 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023640 -1.177412 0.139044 2 6 0 -0.032067 1.233513 -0.118504 3 6 0 -1.430833 -1.187390 0.132064 4 6 0 -1.440070 1.230472 -0.135871 5 6 0 0.706740 0.030593 0.014215 6 6 0 -2.142873 0.017634 -0.008221 7 6 0 2.097073 0.029964 0.016454 8 8 0 -3.398427 0.012076 -0.019040 9 8 0 2.745808 -0.950939 -0.337929 10 8 0 2.751058 1.003643 0.362419 11 1 0 0.455593 -2.075309 0.246594 12 1 0 0.443061 2.135022 -0.217413 13 1 0 -1.928952 -2.075508 0.229907 14 1 0 -1.946104 2.113286 -0.243493 15 1 0 -3.842994 -0.744004 0.062456 16 1 0 3.625905 -0.935970 -0.356738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0460827 0.8010998 0.6778444 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.5908698283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.963402911 A.U. after 15 cycles Convg = 0.6253D-08 -V/T = 2.0061 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19488 -19.18242 -19.08931 -10.29073 -10.26447 Alpha occ. eigenvalues -- -10.19747 -10.19539 -10.18968 -10.18714 -10.18439 Alpha occ. eigenvalues -- -1.15038 -1.13460 -0.98317 -0.85560 -0.78019 Alpha occ. eigenvalues -- -0.75589 -0.71146 -0.65794 -0.62960 -0.57777 Alpha occ. eigenvalues -- -0.54846 -0.49332 -0.46666 -0.46073 -0.45464 Alpha occ. eigenvalues -- -0.44651 -0.43325 -0.40794 -0.39496 -0.35505 Alpha occ. eigenvalues -- -0.34440 -0.34163 -0.29037 -0.25517 -0.24302 Alpha occ. eigenvalues -- -0.22129 Alpha virt. eigenvalues -- -0.02445 -0.00991 0.07285 0.08365 0.10182 Alpha virt. eigenvalues -- 0.12412 0.16005 0.17395 0.18805 0.20858 Alpha virt. eigenvalues -- 0.25379 0.27333 0.29478 0.31990 0.33119 Alpha virt. eigenvalues -- 0.34972 0.40517 0.43132 0.48525 0.50247 Alpha virt. eigenvalues -- 0.50991 0.54384 0.55231 0.58609 0.58816 Alpha virt. eigenvalues -- 0.59474 0.61681 0.61987 0.63091 0.63232 Alpha virt. eigenvalues -- 0.64451 0.65421 0.69585 0.71363 0.74794 Alpha virt. eigenvalues -- 0.75464 0.77931 0.83763 0.85944 0.87535 Alpha virt. eigenvalues -- 0.88362 0.89685 0.91615 0.93550 0.93717 Alpha virt. eigenvalues -- 0.95097 0.95955 0.97854 1.00181 1.00656 Alpha virt. eigenvalues -- 1.02251 1.04400 1.08423 1.11327 1.15892 Alpha virt. eigenvalues -- 1.18445 1.19400 1.21780 1.25308 1.28447 Alpha virt. eigenvalues -- 1.35938 1.36564 1.38352 1.42420 1.44139 Alpha virt. eigenvalues -- 1.44764 1.46709 1.49844 1.50275 1.56606 Alpha virt. eigenvalues -- 1.68824 1.69739 1.69989 1.73599 1.76033 Alpha virt. eigenvalues -- 1.78649 1.82229 1.84753 1.88491 1.89535 Alpha virt. eigenvalues -- 1.91257 1.95837 1.98171 2.00325 2.04437 Alpha virt. eigenvalues -- 2.05421 2.06646 2.07756 2.11291 2.13195 Alpha virt. eigenvalues -- 2.13843 2.22446 2.24019 2.27556 2.29183 Alpha virt. eigenvalues -- 2.33701 2.41758 2.47292 2.52221 2.55556 Alpha virt. eigenvalues -- 2.58119 2.62893 2.66202 2.67671 2.72860 Alpha virt. eigenvalues -- 2.74826 2.75658 2.80115 2.83898 2.92484 Alpha virt. eigenvalues -- 2.95864 2.99115 3.13505 3.18358 3.31797 Alpha virt. eigenvalues -- 3.45949 3.91853 3.95809 4.09634 4.11861 Alpha virt. eigenvalues -- 4.23588 4.32945 4.33407 4.37846 4.54977 Alpha virt. eigenvalues -- 4.77498 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.152496 2 C -0.141492 3 C -0.213646 4 C -0.173138 5 C 0.109575 6 C 0.351357 7 C 0.420895 8 O -0.568186 9 O -0.488676 10 O -0.517772 11 H 0.139041 12 H 0.154733 13 H 0.115774 14 H 0.136082 15 H 0.416039 16 H 0.411909 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013455 2 C 0.013241 3 C -0.097872 4 C -0.037056 5 C 0.109575 6 C 0.351357 7 C 0.420895 8 O -0.152147 9 O -0.076766 10 O -0.517772 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1554.5938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7010 Y= -3.2006 Z= -0.6468 Tot= 4.2376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.147903535 RMS 0.034114452 Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01873 0.01912 0.01927 0.01962 0.01983 Eigenvalues --- 0.01985 0.01993 0.01997 0.02217 0.02286 Eigenvalues --- 0.02751 0.03602 0.03964 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22964 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.40078 0.40170 0.43203 0.43731 Eigenvalues --- 0.43792 0.43793 0.43826 0.43869 0.44362 Eigenvalues --- 0.44458 0.47261 0.76673 0.76822 0.81197 Eigenvalues --- 0.91817 0.941181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=6.233D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.340D-01. Angle between NR and scaled steps= 28.73 degrees. Angle between quadratic step and forces= 15.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668484 RMS(Int)= 0.00084826 Iteration 2 RMS(Cart)= 0.00134651 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65931 -0.01484 0.00000 -0.01893 -0.01893 2.64038 R2 2.67802 -0.00965 0.00000 -0.01288 -0.01288 2.66515 R3 1.93404 0.05148 0.00000 0.06669 0.06669 2.00073 R4 2.66095 -0.01709 0.00000 -0.02214 -0.02214 2.63881 R5 2.67946 -0.01232 0.00000 -0.01656 -0.01656 2.66291 R6 1.93478 0.05034 0.00000 0.06527 0.06527 2.00005 R7 2.65825 0.00378 0.00000 0.00523 0.00522 2.66347 R8 1.93312 0.05326 0.00000 0.06893 0.06893 2.00204 R9 2.65989 -0.00167 0.00000 -0.00191 -0.00191 2.65797 R10 1.93364 0.05116 0.00000 0.06624 0.06624 1.99988 R11 2.62735 0.06697 0.00000 0.08303 0.08303 2.71038 R12 2.37276 0.10893 0.00000 0.09506 0.09506 2.46782 R13 2.32107 0.14790 0.00000 0.11812 0.11812 2.43919 R14 2.31091 0.03637 0.00000 0.02852 0.02852 2.33943 R15 1.66461 0.11308 0.00000 0.10273 0.10273 1.76734 R16 1.66376 0.11417 0.00000 0.10358 0.10358 1.76734 A1 2.11879 -0.00170 0.00000 -0.00321 -0.00321 2.11558 A2 2.05165 0.00489 0.00000 0.00980 0.00980 2.06144 A3 2.11271 -0.00320 0.00000 -0.00659 -0.00659 2.10612 A4 2.11804 0.00079 0.00000 0.00066 0.00067 2.11871 A5 2.05414 0.00471 0.00000 0.01001 0.01001 2.06414 A6 2.11093 -0.00550 0.00000 -0.01066 -0.01067 2.10026 A7 2.09507 0.00065 0.00000 0.00192 0.00191 2.09698 A8 2.08587 0.00093 0.00000 0.00159 0.00159 2.08747 A9 2.10224 -0.00158 0.00000 -0.00350 -0.00350 2.09874 A10 2.09441 0.00095 0.00000 0.00184 0.00184 2.09625 A11 2.08741 0.00177 0.00000 0.00362 0.00362 2.09103 A12 2.10136 -0.00271 0.00000 -0.00546 -0.00546 2.09591 A13 2.05203 0.00412 0.00000 0.00619 0.00620 2.05823 A14 2.11164 0.00413 0.00000 0.00751 0.00750 2.11914 A15 2.11951 -0.00825 0.00000 -0.01369 -0.01370 2.10581 A16 2.08799 -0.00481 0.00000 -0.00740 -0.00741 2.08058 A17 2.09813 0.01360 0.00000 0.02287 0.02287 2.12100 A18 2.09707 -0.00879 0.00000 -0.01547 -0.01546 2.08161 A19 2.12712 -0.03928 0.00000 -0.06725 -0.06725 2.05987 A20 2.13517 -0.00570 0.00000 -0.00977 -0.00977 2.12540 A21 2.02087 0.04498 0.00000 0.07703 0.07703 2.09790 A22 2.10327 -0.02087 0.00000 -0.04225 -0.04225 2.06102 A23 2.11831 -0.03571 0.00000 -0.07229 -0.07229 2.04602 D1 0.00615 0.00043 0.00000 0.00120 0.00120 0.00734 D2 -3.13506 0.00030 0.00000 0.00083 0.00083 -3.13423 D3 3.13796 0.00027 0.00000 0.00079 0.00079 3.13875 D4 -0.00325 0.00014 0.00000 0.00042 0.00042 -0.00283 D5 -0.00003 -0.00044 0.00000 -0.00121 -0.00121 -0.00124 D6 -3.13677 -0.00086 0.00000 -0.00242 -0.00243 -3.13920 D7 -3.13150 -0.00032 0.00000 -0.00088 -0.00088 -3.13238 D8 0.01494 -0.00074 0.00000 -0.00209 -0.00210 0.01284 D9 0.00980 0.00013 0.00000 0.00038 0.00038 0.01018 D10 -3.12966 -0.00008 0.00000 -0.00024 -0.00024 -3.12990 D11 3.13783 0.00051 0.00000 0.00147 0.00148 3.13931 D12 -0.00163 0.00029 0.00000 0.00086 0.00086 -0.00077 D13 -0.00795 0.00013 0.00000 0.00040 0.00040 -0.00755 D14 3.12878 0.00059 0.00000 0.00168 0.00167 3.13044 D15 -3.13553 -0.00033 0.00000 -0.00090 -0.00089 -3.13642 D16 0.00119 0.00012 0.00000 0.00038 0.00038 0.00157 D17 -0.00436 -0.00013 0.00000 -0.00037 -0.00038 -0.00474 D18 3.13773 -0.00018 0.00000 -0.00051 -0.00051 3.13722 D19 3.13685 -0.00000 0.00000 0.00000 -0.00000 3.13684 D20 -0.00424 -0.00005 0.00000 -0.00014 -0.00014 -0.00438 D21 -0.00348 -0.00015 0.00000 -0.00042 -0.00041 -0.00389 D22 3.13761 -0.00009 0.00000 -0.00027 -0.00027 3.13734 D23 3.13597 0.00007 0.00000 0.00022 0.00022 3.13618 D24 -0.00613 0.00013 0.00000 0.00036 0.00036 -0.00577 D25 0.45163 -0.00314 0.00000 -0.00877 -0.00876 0.44287 D26 -2.69734 -0.00239 0.00000 -0.00676 -0.00678 -2.70412 D27 -2.68493 -0.00361 0.00000 -0.01008 -0.01007 -2.69500 D28 0.44929 -0.00286 0.00000 -0.00808 -0.00808 0.44120 D29 0.00209 0.00001 0.00000 0.00003 0.00003 0.00212 D30 -3.13900 -0.00004 0.00000 -0.00011 -0.00011 -3.13911 D31 3.10932 0.00170 0.00000 0.00464 0.00466 3.11398 D32 -0.02534 0.00118 0.00000 0.00306 0.00304 -0.02230 Item Value Threshold Converged? Maximum Force 0.147904 0.002500 NO RMS Force 0.034114 0.001667 NO Maximum Displacement 0.110018 0.010000 NO RMS Displacement 0.036126 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415853 0.000000 3 C 1.397228 2.794856 0.000000 4 C 2.797626 1.396397 2.428930 0.000000 5 C 1.410334 1.409149 2.446160 2.446558 0.000000 6 C 2.432469 2.428715 1.409447 1.406540 2.836022 7 C 2.480941 2.470581 3.762673 3.756172 1.434274 8 O 3.632539 3.612037 2.369964 2.340890 4.141766 9 O 2.823852 3.587804 4.204620 4.753400 2.337250 10 O 3.579246 2.852364 4.756938 4.235455 2.336622 11 H 1.058741 3.385410 2.113591 3.856045 2.152526 12 H 3.383152 1.058379 3.853006 2.114213 2.147652 13 H 2.130052 3.854240 1.059436 3.392097 3.399361 14 H 3.855873 2.130511 3.390418 1.058291 3.399424 15 H 3.895123 4.354905 2.511546 3.183525 4.665577 16 H 3.749838 4.338735 5.135961 5.581798 3.181785 6 7 8 9 10 6 C 0.000000 7 C 4.270252 0.000000 8 O 1.305915 5.575917 0.000000 9 O 5.011226 1.290763 6.294274 0.000000 10 O 5.030429 1.237974 6.308836 2.192319 0.000000 11 H 3.378537 2.716241 4.478188 2.584791 3.893726 12 H 3.375559 2.694092 4.451506 3.912188 2.619305 13 H 2.147883 4.608727 2.633419 4.849139 5.669594 14 H 2.142606 4.599335 2.585204 5.670476 4.889095 15 H 1.931359 6.085406 0.935237 6.667205 6.920394 16 H 5.922360 1.909286 7.212406 0.935237 2.353597 11 12 13 14 15 11 H 0.000000 12 H 4.277109 0.000000 13 H 2.419487 4.912427 0.000000 14 H 4.914324 2.423717 4.273264 0.000000 15 H 4.579193 5.264393 2.375793 3.516499 0.000000 16 H 3.447059 4.500892 5.765212 6.452681 7.599542 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021796 -1.173963 0.149841 2 6 0 -0.041334 1.226238 -0.124014 3 6 0 -1.418900 -1.190941 0.142031 4 6 0 -1.437583 1.221051 -0.143705 5 6 0 0.695214 0.033323 0.017938 6 6 0 -2.140594 0.010359 -0.008226 7 6 0 2.129309 0.055504 0.022468 8 8 0 -3.446330 0.025057 -0.024117 9 8 0 2.753483 -1.012520 -0.346042 10 8 0 2.764670 1.062528 0.361287 11 1 0 0.487656 -2.094605 0.267359 12 1 0 0.457998 2.153330 -0.230469 13 1 0 -1.931706 -2.111726 0.249691 14 1 0 -1.965404 2.130628 -0.262254 15 1 0 -3.897021 -0.789082 0.069291 16 1 0 3.687986 -0.978485 -0.360634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9145391 0.7895845 0.6662847 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.2468173538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.019588675 A.U. after 13 cycles Convg = 0.8906D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053565795 RMS 0.013196626 Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.90D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01873 0.01913 0.01928 0.01962 0.01983 Eigenvalues --- 0.01985 0.01993 0.01997 0.02217 0.02289 Eigenvalues --- 0.02786 0.03602 0.03964 0.15483 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16016 0.22000 Eigenvalues --- 0.22964 0.23972 0.24693 0.25000 0.25000 Eigenvalues --- 0.26214 0.40070 0.40182 0.43199 0.43546 Eigenvalues --- 0.43751 0.43808 0.43852 0.44334 0.44431 Eigenvalues --- 0.45202 0.47197 0.72614 0.76779 0.79734 Eigenvalues --- 0.88447 0.993561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.61787 -0.61787 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.06296422 RMS(Int)= 0.00487127 Iteration 2 RMS(Cart)= 0.00676992 RMS(Int)= 0.00010653 Iteration 3 RMS(Cart)= 0.00005957 RMS(Int)= 0.00009384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64038 -0.00650 -0.01147 -0.00441 -0.01589 2.62449 R2 2.66515 -0.00518 -0.00780 -0.00622 -0.01401 2.65114 R3 2.00073 0.01991 0.04040 0.00572 0.04612 2.04685 R4 2.63881 -0.00742 -0.01341 -0.00473 -0.01812 2.62069 R5 2.66291 -0.00580 -0.01003 -0.00494 -0.01494 2.64797 R6 2.00005 0.01974 0.03954 0.00657 0.04611 2.04616 R7 2.66347 -0.00225 0.00316 -0.01307 -0.00994 2.65353 R8 2.00204 0.02104 0.04176 0.00752 0.04927 2.05132 R9 2.65797 -0.00310 -0.00116 -0.00915 -0.01032 2.64765 R10 1.99988 0.02002 0.04013 0.00654 0.04667 2.04655 R11 2.71038 0.02926 0.05030 0.01838 0.06868 2.77907 R12 2.46782 0.04423 0.05758 0.01201 0.06959 2.53741 R13 2.43919 0.05357 0.07155 0.00351 0.07506 2.51425 R14 2.33943 -0.01182 0.01728 -0.04126 -0.02399 2.31545 R15 1.76734 0.03436 0.06223 -0.01081 0.05142 1.81876 R16 1.76734 0.03687 0.06275 -0.00640 0.05634 1.82368 A1 2.11558 -0.00173 -0.00195 -0.00724 -0.00918 2.10640 A2 2.06144 0.00384 0.00593 0.01835 0.02428 2.08573 A3 2.10612 -0.00211 -0.00399 -0.01111 -0.01510 2.09101 A4 2.11871 -0.00073 0.00041 -0.00603 -0.00563 2.11308 A5 2.06414 0.00422 0.00606 0.02276 0.02873 2.09287 A6 2.10026 -0.00349 -0.00646 -0.01651 -0.02306 2.07720 A7 2.09698 -0.00024 0.00115 -0.00366 -0.00254 2.09443 A8 2.08747 0.00128 0.00096 0.00876 0.00973 2.09720 A9 2.09874 -0.00104 -0.00212 -0.00509 -0.00720 2.09154 A10 2.09625 -0.00050 0.00111 -0.00587 -0.00475 2.09149 A11 2.09103 0.00241 0.00219 0.01619 0.01836 2.10939 A12 2.09591 -0.00191 -0.00331 -0.01030 -0.01363 2.08228 A13 2.05823 0.00292 0.00375 0.01046 0.01419 2.07242 A14 2.11914 0.00318 0.00455 0.01003 0.01447 2.13361 A15 2.10581 -0.00610 -0.00830 -0.02041 -0.02881 2.07700 A16 2.08058 0.00027 -0.00449 0.01229 0.00776 2.08834 A17 2.12100 0.00669 0.01386 0.01144 0.02531 2.14631 A18 2.08161 -0.00696 -0.00937 -0.02372 -0.03308 2.04853 A19 2.05987 -0.02013 -0.04074 -0.03742 -0.07818 1.98169 A20 2.12540 0.00694 -0.00592 0.05717 0.05123 2.17663 A21 2.09790 0.01319 0.04666 -0.01969 0.02695 2.12484 A22 2.06102 -0.02119 -0.02560 -0.13409 -0.15969 1.90133 A23 2.04602 -0.02958 -0.04379 -0.16323 -0.20702 1.83899 D1 0.00734 0.00031 0.00073 0.01245 0.01303 0.02038 D2 -3.13423 0.00021 0.00050 0.00816 0.00854 -3.12569 D3 3.13875 0.00025 0.00048 0.01277 0.01315 -3.13129 D4 -0.00283 0.00015 0.00025 0.00848 0.00865 0.00582 D5 -0.00124 -0.00031 -0.00073 -0.01234 -0.01298 -0.01421 D6 -3.13920 -0.00073 -0.00147 -0.03348 -0.03517 3.10882 D7 -3.13238 -0.00028 -0.00053 -0.01285 -0.01332 3.13748 D8 0.01284 -0.00070 -0.00127 -0.03399 -0.03551 -0.02267 D9 0.01018 0.00009 0.00023 0.00302 0.00323 0.01341 D10 -3.12990 -0.00009 -0.00015 -0.00486 -0.00515 -3.13505 D11 3.13931 0.00047 0.00090 0.02368 0.02483 -3.11905 D12 -0.00077 0.00029 0.00052 0.01579 0.01645 0.01568 D13 -0.00755 0.00010 0.00024 0.00457 0.00477 -0.00278 D14 3.13044 0.00053 0.00101 0.02561 0.02632 -3.12642 D15 -3.13642 -0.00035 -0.00054 -0.01678 -0.01700 3.12976 D16 0.00157 0.00009 0.00023 0.00425 0.00455 0.00612 D17 -0.00474 -0.00011 -0.00023 -0.00452 -0.00481 -0.00954 D18 3.13722 -0.00014 -0.00031 -0.00525 -0.00556 3.13166 D19 3.13684 -0.00001 -0.00000 -0.00020 -0.00033 3.13651 D20 -0.00438 -0.00004 -0.00008 -0.00093 -0.00109 -0.00547 D21 -0.00389 -0.00010 -0.00025 -0.00316 -0.00333 -0.00722 D22 3.13734 -0.00007 -0.00016 -0.00244 -0.00260 3.13474 D23 3.13618 0.00008 0.00013 0.00477 0.00494 3.14113 D24 -0.00577 0.00011 0.00022 0.00549 0.00567 -0.00010 D25 0.44287 -0.00272 -0.00531 -0.10769 -0.11314 0.32973 D26 -2.70412 -0.00226 -0.00410 -0.09661 -0.10081 -2.80492 D27 -2.69500 -0.00317 -0.00610 -0.12947 -0.13547 -2.83047 D28 0.44120 -0.00271 -0.00490 -0.11839 -0.12314 0.31806 D29 0.00212 -0.00000 0.00002 -0.00009 -0.00011 0.00201 D30 -3.13911 -0.00003 -0.00006 -0.00083 -0.00086 -3.13997 D31 3.11398 0.00159 0.00282 0.03882 0.04159 -3.12761 D32 -0.02230 0.00116 0.00184 0.02768 0.02958 0.00727 Item Value Threshold Converged? Maximum Force 0.053566 0.002500 NO RMS Force 0.013197 0.001667 NO Maximum Displacement 0.287706 0.010000 NO RMS Displacement 0.065418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412927 0.000000 3 C 1.388820 2.785776 0.000000 4 C 2.791886 1.386807 2.425173 0.000000 5 C 1.402920 1.401244 2.426065 2.427453 0.000000 6 C 2.418855 2.412363 1.404188 1.401076 2.807083 7 C 2.516465 2.474776 3.785756 3.758921 1.470620 8 O 3.664792 3.615676 2.413935 2.344332 4.148760 9 O 2.779012 3.609154 4.161083 4.757485 2.344352 10 O 3.631347 2.877712 4.798475 4.255915 2.390864 11 H 1.083146 3.397211 2.140953 3.875019 2.156861 12 H 3.391809 1.082780 3.868428 2.143195 2.146561 13 H 2.149895 3.871261 1.085511 3.408556 3.409454 14 H 3.874813 2.153329 3.403100 1.082985 3.411906 15 H 3.811302 4.298833 2.434109 3.150995 4.579974 16 H 3.724531 4.293559 5.108919 5.538498 3.149151 6 7 8 9 10 6 C 0.000000 7 C 4.277074 0.000000 8 O 1.342741 5.618020 0.000000 9 O 4.984826 1.330483 6.309090 0.000000 10 O 5.055965 1.225281 6.362431 2.233141 0.000000 11 H 3.398141 2.742999 4.548496 2.479935 3.937418 12 H 3.394565 2.661207 4.485181 3.937327 2.585499 13 H 2.160280 4.663470 2.681453 4.818381 5.743119 14 H 2.149713 4.627360 2.560562 5.715814 4.930697 15 H 1.888937 6.037599 0.962446 6.562804 6.897759 16 H 5.882256 1.839021 7.216932 0.965052 2.233667 11 12 13 14 15 11 H 0.000000 12 H 4.289396 0.000000 13 H 2.467639 4.953877 0.000000 14 H 4.957925 2.482322 4.298289 0.000000 15 H 4.525898 5.252097 2.284762 3.502188 0.000000 16 H 3.401873 4.425346 5.772613 6.439620 7.503498 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023567 -1.182227 0.097167 2 6 0 -0.050978 1.221935 -0.106480 3 6 0 -1.412221 -1.198890 0.110716 4 6 0 -1.437750 1.215701 -0.114153 5 6 0 0.677004 0.029122 -0.002921 6 6 0 -2.129955 0.002830 -0.000960 7 6 0 2.146175 0.090134 0.020262 8 8 0 -3.471675 0.054967 -0.005802 9 8 0 2.730781 -1.072745 -0.255662 10 8 0 2.798841 1.095895 0.272817 11 1 0 0.521859 -2.114850 0.174176 12 1 0 0.485142 2.160332 -0.172798 13 1 0 -1.945481 -2.139842 0.203333 14 1 0 -1.996936 2.139134 -0.200407 15 1 0 -3.819293 -0.838488 0.079064 16 1 0 3.678886 -0.902861 -0.195972 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8764211 0.7885146 0.6603050 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.2682828968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.037884745 A.U. after 14 cycles Convg = 0.6544D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023743853 RMS 0.004059072 Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01875 0.01916 0.01929 0.01964 0.01981 Eigenvalues --- 0.01985 0.01993 0.01997 0.02092 0.02286 Eigenvalues --- 0.02775 0.03602 0.03956 0.15816 0.15999 Eigenvalues --- 0.15999 0.16000 0.16011 0.17083 0.21999 Eigenvalues --- 0.22961 0.23823 0.24717 0.24998 0.25109 Eigenvalues --- 0.26614 0.40048 0.40114 0.42847 0.43284 Eigenvalues --- 0.43753 0.43811 0.43857 0.44182 0.44354 Eigenvalues --- 0.45048 0.46136 0.63876 0.76782 0.79821 Eigenvalues --- 0.87726 0.994991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.97760 0.18993 -0.16753 Cosine: 0.998 > 0.840 Length: 0.824 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03402404 RMS(Int)= 0.00105729 Iteration 2 RMS(Cart)= 0.00127186 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00002293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62449 0.00125 -0.00282 0.00437 0.00155 2.62604 R2 2.65114 -0.00038 -0.00184 -0.00011 -0.00195 2.64918 R3 2.04685 0.00119 0.01014 -0.00497 0.00517 2.05202 R4 2.62069 0.00041 -0.00330 0.00311 -0.00018 2.62050 R5 2.64797 0.00197 -0.00244 0.00605 0.00361 2.65158 R6 2.04616 0.00171 0.00990 -0.00349 0.00642 2.05257 R7 2.65353 -0.00085 0.00110 -0.00462 -0.00353 2.65000 R8 2.05132 0.00220 0.01044 -0.00272 0.00772 2.05904 R9 2.64765 0.00164 -0.00009 0.00246 0.00237 2.65002 R10 2.04655 0.00156 0.01005 -0.00397 0.00609 2.05263 R11 2.77907 0.00625 0.01237 0.00549 0.01786 2.79693 R12 2.53741 0.01616 0.01437 0.01175 0.02612 2.56353 R13 2.51425 0.02374 0.01811 0.01443 0.03253 2.54678 R14 2.31545 -0.00852 0.00532 -0.01774 -0.01243 2.30302 R15 1.81876 0.00791 0.01606 -0.00200 0.01406 1.83282 R16 1.82368 0.01026 0.01609 0.00155 0.01764 1.84133 A1 2.10640 -0.00057 -0.00033 -0.00301 -0.00338 2.10302 A2 2.08573 0.00071 0.00110 0.00449 0.00557 2.09130 A3 2.09101 -0.00014 -0.00077 -0.00137 -0.00215 2.08886 A4 2.11308 -0.00071 0.00024 -0.00345 -0.00322 2.10986 A5 2.09287 0.00140 0.00103 0.00872 0.00975 2.10262 A6 2.07720 -0.00069 -0.00127 -0.00521 -0.00649 2.07071 A7 2.09443 0.00018 0.00038 -0.00047 -0.00011 2.09432 A8 2.09720 -0.00018 0.00005 0.00016 0.00021 2.09741 A9 2.09154 -0.00000 -0.00042 0.00032 -0.00009 2.09145 A10 2.09149 -0.00038 0.00041 -0.00253 -0.00213 2.08937 A11 2.10939 0.00114 0.00020 0.00802 0.00821 2.11761 A12 2.08228 -0.00076 -0.00061 -0.00546 -0.00607 2.07621 A13 2.07242 0.00087 0.00072 0.00436 0.00507 2.07750 A14 2.13361 0.00028 0.00093 0.00107 0.00200 2.13562 A15 2.07700 -0.00116 -0.00165 -0.00548 -0.00712 2.06988 A16 2.08834 0.00060 -0.00142 0.00530 0.00387 2.09221 A17 2.14631 -0.00166 0.00326 -0.00859 -0.00532 2.14099 A18 2.04853 0.00105 -0.00185 0.00330 0.00145 2.04999 A19 1.98169 0.00079 -0.00952 0.00903 -0.00054 1.98116 A20 2.17663 -0.00055 -0.00278 0.00808 0.00525 2.18188 A21 2.12484 -0.00023 0.01230 -0.01700 -0.00474 2.12010 A22 1.90133 0.00327 -0.00350 0.00961 0.00611 1.90743 A23 1.83899 0.00242 -0.00747 0.00697 -0.00051 1.83849 D1 0.02038 -0.00026 -0.00009 -0.01284 -0.01293 0.00745 D2 -3.12569 -0.00018 -0.00005 -0.00889 -0.00894 -3.13463 D3 -3.13129 -0.00003 -0.00016 -0.00046 -0.00060 -3.13189 D4 0.00582 0.00005 -0.00012 0.00349 0.00339 0.00921 D5 -0.01421 0.00033 0.00009 0.01626 0.01635 0.00214 D6 3.10882 0.00028 0.00038 0.01321 0.01355 3.12237 D7 3.13748 0.00009 0.00015 0.00380 0.00400 3.14148 D8 -0.02267 0.00004 0.00044 0.00076 0.00120 -0.02147 D9 0.01341 -0.00000 -0.00001 0.00013 0.00010 0.01351 D10 -3.13505 0.00010 0.00007 0.00502 0.00511 -3.12994 D11 -3.11905 -0.00018 -0.00031 -0.00799 -0.00834 -3.12738 D12 0.01568 -0.00008 -0.00022 -0.00310 -0.00333 0.01235 D13 -0.00278 -0.00019 -0.00004 -0.00990 -0.00994 -0.01272 D14 -3.12642 -0.00016 -0.00031 -0.00702 -0.00734 -3.13376 D15 3.12976 -0.00000 0.00023 -0.00178 -0.00157 3.12819 D16 0.00612 0.00002 -0.00004 0.00110 0.00103 0.00715 D17 -0.00954 0.00005 0.00004 0.00279 0.00285 -0.00669 D18 3.13166 0.00010 0.00004 0.00491 0.00495 3.13661 D19 3.13651 -0.00003 0.00001 -0.00115 -0.00112 3.13539 D20 -0.00547 0.00002 0.00000 0.00097 0.00097 -0.00450 D21 -0.00722 0.00007 0.00001 0.00349 0.00349 -0.00373 D22 3.13474 0.00002 0.00001 0.00149 0.00150 3.13624 D23 3.14113 -0.00004 -0.00007 -0.00138 -0.00145 3.13968 D24 -0.00010 -0.00008 -0.00007 -0.00337 -0.00344 -0.00354 D25 0.32973 -0.00157 0.00107 -0.07712 -0.07602 0.25370 D26 -2.80492 -0.00207 0.00112 -0.09494 -0.09386 -2.89879 D27 -2.83047 -0.00160 0.00135 -0.08008 -0.07869 -2.90916 D28 0.31806 -0.00210 0.00140 -0.09790 -0.09652 0.22154 D29 0.00201 -0.00004 0.00001 -0.00162 -0.00160 0.00040 D30 -3.13997 0.00000 0.00000 0.00045 0.00044 -3.13952 D31 -3.12761 0.00025 -0.00015 0.00560 0.00553 -3.12208 D32 0.00727 0.00073 -0.00015 0.02293 0.02270 0.02998 Item Value Threshold Converged? Maximum Force 0.023744 0.002500 NO RMS Force 0.004059 0.001667 NO Maximum Displacement 0.198656 0.010000 NO RMS Displacement 0.034134 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417302 0.000000 3 C 1.389638 2.788165 0.000000 4 C 2.795598 1.386710 2.427363 0.000000 5 C 1.401888 1.403156 2.423539 2.426823 0.000000 6 C 2.417865 2.411877 1.402321 1.402329 2.802125 7 C 2.525298 2.479399 3.794229 3.764242 1.480070 8 O 3.675076 3.629182 2.420846 2.358174 4.157787 9 O 2.785453 3.638754 4.170542 4.784474 2.366098 10 O 3.643649 2.870944 4.810272 4.253237 2.397014 11 H 1.085882 3.402542 2.147350 3.881467 2.156874 12 H 3.395492 1.086175 3.874177 2.151824 2.147033 13 H 2.154152 3.877735 1.089599 3.414000 3.411408 14 H 3.881632 2.160834 3.404843 1.086206 3.418142 15 H 3.827250 4.319861 2.448278 3.172297 4.595442 16 H 3.743150 4.325828 5.129334 5.569590 3.177587 6 7 8 9 10 6 C 0.000000 7 C 4.281520 0.000000 8 O 1.356561 5.636436 0.000000 9 O 5.000711 1.347698 6.337695 0.000000 10 O 5.059174 1.218704 6.380297 2.239766 0.000000 11 H 3.401687 2.749122 4.562266 2.466779 3.951359 12 H 3.401527 2.654896 4.507469 3.962639 2.558431 13 H 2.161921 4.676658 2.683828 4.825345 5.762695 14 H 2.149737 4.639473 2.566240 5.752489 4.933367 15 H 1.910533 6.063012 0.969888 6.592117 6.925735 16 H 5.905683 1.860216 7.253601 0.974388 2.244117 11 12 13 14 15 11 H 0.000000 12 H 4.291563 0.000000 13 H 2.477320 4.963733 0.000000 14 H 4.967486 2.502340 4.301254 0.000000 15 H 4.544545 5.280978 2.290110 3.515651 0.000000 16 H 3.406822 4.450104 5.792556 6.480005 7.542523 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024504 -1.183799 -0.080483 2 6 0 0.053510 1.228465 0.072785 3 6 0 1.414042 -1.200215 -0.083208 4 6 0 1.440162 1.221293 0.083259 5 6 0 -0.672446 0.029981 -0.001190 6 6 0 2.129544 0.002769 0.002764 7 6 0 -2.150877 0.097250 -0.019152 8 8 0 3.485279 0.049475 0.010335 9 8 0 -2.745874 -1.093003 0.194310 10 8 0 -2.802583 1.112009 -0.194605 11 1 0 -0.526703 -2.117606 -0.138059 12 1 0 -0.492833 2.165981 0.121256 13 1 0 1.950415 -2.146183 -0.151568 14 1 0 2.009233 2.144004 0.151121 15 1 0 3.837249 -0.852168 -0.051639 16 1 0 -3.702567 -0.916336 0.139920 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8618012 0.7854314 0.6554204 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.9745592263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.039589899 A.U. after 16 cycles Convg = 0.6577D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009820842 RMS 0.001370046 Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.87D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01478 0.01879 0.01917 0.01936 0.01964 Eigenvalues --- 0.01984 0.01988 0.01994 0.01997 0.02286 Eigenvalues --- 0.02839 0.03602 0.03973 0.15898 0.16000 Eigenvalues --- 0.16000 0.16001 0.16062 0.17218 0.21994 Eigenvalues --- 0.22985 0.23455 0.24809 0.24998 0.25139 Eigenvalues --- 0.27136 0.40090 0.40167 0.43098 0.43611 Eigenvalues --- 0.43752 0.43811 0.43858 0.44339 0.44522 Eigenvalues --- 0.45868 0.48648 0.62688 0.76783 0.80114 Eigenvalues --- 0.86772 0.995681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.44802 -0.40684 -0.04000 -0.00118 Cosine: 0.998 > 0.710 Length: 0.946 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04372532 RMS(Int)= 0.00165215 Iteration 2 RMS(Cart)= 0.00230859 RMS(Int)= 0.00003357 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00003341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62604 0.00069 0.00002 0.00182 0.00183 2.62787 R2 2.64918 -0.00015 -0.00147 0.00002 -0.00145 2.64773 R3 2.05202 -0.00085 0.00429 -0.00437 -0.00008 2.05194 R4 2.62050 -0.00002 -0.00085 -0.00002 -0.00087 2.61963 R5 2.65158 0.00061 0.00098 0.00116 0.00214 2.65373 R6 2.05257 -0.00072 0.00485 -0.00425 0.00060 2.05317 R7 2.65000 -0.00036 -0.00198 -0.00062 -0.00260 2.64740 R8 2.05904 -0.00066 0.00557 -0.00440 0.00117 2.06021 R9 2.65002 -0.00005 0.00063 -0.00102 -0.00039 2.64963 R10 2.05263 -0.00068 0.00473 -0.00404 0.00069 2.05332 R11 2.79693 -0.00023 0.01093 -0.00526 0.00566 2.80259 R12 2.56353 0.00387 0.01468 0.00063 0.01530 2.57883 R13 2.54678 0.00982 0.01781 0.00744 0.02524 2.57202 R14 2.30302 -0.00149 -0.00652 0.00016 -0.00636 2.29665 R15 1.83282 0.00034 0.00854 -0.00296 0.00558 1.83840 R16 1.84133 0.00072 0.01035 -0.00309 0.00726 1.84859 A1 2.10302 -0.00042 -0.00190 -0.00154 -0.00346 2.09957 A2 2.09130 0.00024 0.00351 0.00009 0.00359 2.09488 A3 2.08886 0.00017 -0.00159 0.00147 -0.00013 2.08874 A4 2.10986 -0.00025 -0.00167 -0.00064 -0.00233 2.10753 A5 2.10262 0.00031 0.00556 -0.00010 0.00546 2.10807 A6 2.07071 -0.00006 -0.00387 0.00074 -0.00314 2.06757 A7 2.09432 -0.00027 -0.00015 -0.00177 -0.00193 2.09239 A8 2.09741 0.00001 0.00050 -0.00023 0.00027 2.09768 A9 2.09145 0.00026 -0.00034 0.00199 0.00165 2.09311 A10 2.08937 -0.00037 -0.00115 -0.00198 -0.00313 2.08623 A11 2.11761 0.00035 0.00444 0.00072 0.00516 2.12276 A12 2.07621 0.00002 -0.00329 0.00126 -0.00203 2.07419 A13 2.07750 0.00052 0.00287 0.00217 0.00502 2.08252 A14 2.13562 0.00006 0.00150 -0.00028 0.00122 2.13683 A15 2.06988 -0.00057 -0.00439 -0.00172 -0.00612 2.06376 A16 2.09221 0.00079 0.00204 0.00386 0.00589 2.09810 A17 2.14099 -0.00034 -0.00132 -0.00077 -0.00208 2.13891 A18 2.04999 -0.00045 -0.00073 -0.00308 -0.00381 2.04618 A19 1.98116 -0.00132 -0.00354 -0.00666 -0.01035 1.97081 A20 2.18188 -0.00046 0.00445 -0.00238 0.00192 2.18380 A21 2.12010 0.00179 -0.00092 0.00940 0.00832 2.12842 A22 1.90743 0.00029 -0.00389 -0.00029 -0.00418 1.90326 A23 1.83849 0.00064 -0.00884 0.00514 -0.00370 1.83479 D1 0.00745 -0.00001 -0.00525 0.00226 -0.00298 0.00447 D2 -3.13463 0.00001 -0.00365 0.00312 -0.00053 -3.13516 D3 -3.13189 -0.00009 0.00027 -0.00655 -0.00626 -3.13815 D4 0.00921 -0.00007 0.00187 -0.00570 -0.00381 0.00540 D5 0.00214 -0.00007 0.00679 -0.00920 -0.00240 -0.00027 D6 3.12237 0.00005 0.00462 0.00075 0.00537 3.12775 D7 3.14148 0.00001 0.00124 -0.00039 0.00087 -3.14084 D8 -0.02147 0.00013 -0.00093 0.00956 0.00865 -0.01282 D9 0.01351 -0.00009 0.00018 -0.00681 -0.00663 0.00689 D10 -3.12994 -0.00010 0.00208 -0.00826 -0.00618 -3.13612 D11 -3.12738 -0.00005 -0.00271 -0.00144 -0.00415 -3.13153 D12 0.01235 -0.00005 -0.00082 -0.00290 -0.00370 0.00865 D13 -0.01272 0.00012 -0.00426 0.01150 0.00725 -0.00547 D14 -3.13376 -0.00000 -0.00220 0.00191 -0.00029 -3.13405 D15 3.12819 0.00008 -0.00140 0.00623 0.00483 3.13302 D16 0.00715 -0.00004 0.00065 -0.00336 -0.00271 0.00444 D17 -0.00669 0.00005 0.00108 0.00255 0.00365 -0.00304 D18 3.13661 0.00001 0.00199 -0.00039 0.00160 3.13821 D19 3.13539 0.00002 -0.00052 0.00171 0.00120 3.13659 D20 -0.00450 -0.00002 0.00039 -0.00124 -0.00084 -0.00534 D21 -0.00373 0.00000 0.00142 -0.00031 0.00112 -0.00262 D22 3.13624 0.00004 0.00056 0.00249 0.00306 3.13930 D23 3.13968 0.00001 -0.00045 0.00111 0.00067 3.14035 D24 -0.00354 0.00004 -0.00131 0.00391 0.00261 -0.00092 D25 0.25370 -0.00172 -0.03873 -0.08596 -0.12466 0.12905 D26 -2.89879 -0.00107 -0.04621 -0.04868 -0.09492 -2.99370 D27 -2.90916 -0.00159 -0.04084 -0.07601 -0.11683 -3.02599 D28 0.22154 -0.00094 -0.04833 -0.03873 -0.08709 0.13445 D29 0.00040 -0.00000 -0.00072 0.00066 -0.00006 0.00034 D30 -3.13952 -0.00004 0.00016 -0.00222 -0.00206 -3.14158 D31 -3.12208 0.00031 0.00419 0.01458 0.01883 -3.10326 D32 0.02998 -0.00029 0.01139 -0.02114 -0.00981 0.02017 Item Value Threshold Converged? Maximum Force 0.009821 0.002500 NO RMS Force 0.001370 0.001667 YES Maximum Displacement 0.216653 0.010000 NO RMS Displacement 0.043955 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421185 0.000000 3 C 1.390609 2.790396 0.000000 4 C 2.799401 1.386250 2.430119 0.000000 5 C 1.401120 1.404291 2.421315 2.425811 0.000000 6 C 2.416162 2.409106 1.400943 1.402123 2.795486 7 C 2.528123 2.478446 3.796395 3.763375 1.483066 8 O 3.680855 3.632907 2.425325 2.362138 4.159226 9 O 2.769879 3.654143 4.159387 4.795298 2.371523 10 O 3.649474 2.861078 4.814189 4.245089 2.398018 11 H 1.085842 3.405476 2.150372 3.885234 2.156073 12 H 3.397222 1.086492 3.876650 2.154957 2.146352 13 H 2.155706 3.880585 1.090219 3.416892 3.410432 14 H 3.885703 2.163788 3.405812 1.086570 3.419967 15 H 3.830083 4.323534 2.449906 3.176941 4.595171 16 H 3.735225 4.341622 5.124159 5.581946 3.185709 6 7 8 9 10 6 C 0.000000 7 C 4.277767 0.000000 8 O 1.364659 5.640666 0.000000 9 O 4.996485 1.361056 6.341299 0.000000 10 O 5.053116 1.215337 6.381633 2.253922 0.000000 11 H 3.401548 2.751435 4.569695 2.433689 3.959544 12 H 3.401748 2.647368 4.514477 3.980827 2.535649 13 H 2.162207 4.680787 2.686948 4.809031 5.770490 14 H 2.148594 4.641440 2.564230 5.770439 4.926598 15 H 1.917103 6.066319 0.972840 6.587850 6.928792 16 H 5.905057 1.871959 7.260908 0.978229 2.261188 11 12 13 14 15 11 H 0.000000 12 H 4.291113 0.000000 13 H 2.482206 4.966844 0.000000 14 H 4.971539 2.512098 4.301367 0.000000 15 H 4.549148 5.287787 2.289431 3.515928 0.000000 16 H 3.385698 4.467419 5.783170 6.499558 7.542928 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020485 -1.185897 0.039039 2 6 0 -0.055202 1.233566 -0.045404 3 6 0 -1.410967 -1.203654 0.044967 4 6 0 -1.441423 1.224547 -0.046639 5 6 0 0.670659 0.032064 -0.006010 6 6 0 -2.124647 0.001048 0.000316 7 6 0 2.151810 0.106870 0.003073 8 8 0 -3.488536 0.046892 -0.000248 9 8 0 2.744824 -1.113633 -0.102665 10 8 0 2.799617 1.129335 0.112418 11 1 0 0.534985 -2.118381 0.070352 12 1 0 0.494804 2.170184 -0.071922 13 1 0 -1.946941 -2.152136 0.086101 14 1 0 -2.017152 2.145375 -0.081918 15 1 0 -3.836746 -0.860832 0.034461 16 1 0 3.705342 -0.936222 -0.049170 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8398726 0.7871026 0.6540347 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5380043728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.040145924 A.U. after 16 cycles Convg = 0.6549D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002915427 RMS 0.000706918 Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.19D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00926 0.01879 0.01917 0.01936 0.01964 Eigenvalues --- 0.01984 0.01988 0.01994 0.01997 0.02284 Eigenvalues --- 0.03282 0.03602 0.04002 0.15975 0.16000 Eigenvalues --- 0.16001 0.16002 0.16114 0.17235 0.21998 Eigenvalues --- 0.22990 0.23986 0.24844 0.25024 0.25148 Eigenvalues --- 0.27890 0.40069 0.40187 0.43190 0.43723 Eigenvalues --- 0.43757 0.43811 0.43858 0.44349 0.44534 Eigenvalues --- 0.45719 0.49599 0.71488 0.76794 0.81570 Eigenvalues --- 0.86946 0.995681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.01918 0.32591 -0.33977 -0.04321 0.03789 Cosine: 0.973 > 0.670 Length: 0.905 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02511167 RMS(Int)= 0.00078994 Iteration 2 RMS(Cart)= 0.00078046 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62787 0.00025 0.00120 -0.00011 0.00109 2.62896 R2 2.64773 0.00029 -0.00029 0.00029 -0.00000 2.64773 R3 2.05194 -0.00106 -0.00050 -0.00099 -0.00149 2.05045 R4 2.61963 0.00020 0.00066 -0.00071 -0.00004 2.61959 R5 2.65373 0.00008 0.00184 -0.00092 0.00092 2.65465 R6 2.05317 -0.00100 -0.00000 -0.00108 -0.00108 2.05209 R7 2.64740 -0.00003 -0.00152 0.00054 -0.00098 2.64642 R8 2.06021 -0.00117 0.00034 -0.00150 -0.00116 2.05905 R9 2.64963 -0.00015 0.00083 -0.00113 -0.00030 2.64933 R10 2.05332 -0.00098 -0.00015 -0.00086 -0.00101 2.05231 R11 2.80259 -0.00162 0.00349 -0.00340 0.00009 2.80268 R12 2.57883 -0.00203 0.00607 -0.00183 0.00425 2.58308 R13 2.57202 0.00030 0.00763 0.00295 0.01059 2.58261 R14 2.29665 0.00085 -0.00562 0.00407 -0.00155 2.29511 R15 1.83840 -0.00242 0.00134 -0.00133 0.00001 1.83841 R16 1.84859 -0.00292 0.00260 -0.00249 0.00011 1.84870 A1 2.09957 0.00019 -0.00116 0.00073 -0.00045 2.09912 A2 2.09488 -0.00026 0.00175 -0.00153 0.00022 2.09510 A3 2.08874 0.00007 -0.00057 0.00080 0.00022 2.08896 A4 2.10753 0.00022 -0.00121 0.00123 0.00002 2.10755 A5 2.10807 -0.00029 0.00324 -0.00230 0.00094 2.10902 A6 2.06757 0.00007 -0.00202 0.00106 -0.00096 2.06662 A7 2.09239 -0.00007 -0.00016 -0.00069 -0.00086 2.09154 A8 2.09768 -0.00002 0.00007 -0.00013 -0.00006 2.09763 A9 2.09311 0.00009 0.00009 0.00082 0.00091 2.09402 A10 2.08623 -0.00000 -0.00089 -0.00028 -0.00116 2.08507 A11 2.12276 -0.00015 0.00289 -0.00159 0.00130 2.12407 A12 2.07419 0.00015 -0.00200 0.00186 -0.00014 2.07405 A13 2.08252 -0.00038 0.00169 -0.00120 0.00048 2.08299 A14 2.13683 0.00027 0.00051 0.00113 0.00164 2.13847 A15 2.06376 0.00011 -0.00221 0.00015 -0.00206 2.06170 A16 2.09810 0.00003 0.00177 0.00023 0.00199 2.10009 A17 2.13891 0.00002 -0.00261 0.00213 -0.00048 2.13843 A18 2.04618 -0.00006 0.00084 -0.00236 -0.00152 2.04466 A19 1.97081 0.00092 0.00175 -0.00246 -0.00088 1.96993 A20 2.18380 0.00042 0.00249 -0.00030 0.00202 2.18581 A21 2.12842 -0.00131 -0.00425 0.00329 -0.00113 2.12729 A22 1.90326 0.00026 0.00278 -0.00280 -0.00002 1.90324 A23 1.83479 0.00081 0.00139 0.00098 0.00237 1.83716 D1 0.00447 -0.00000 -0.00449 0.00284 -0.00164 0.00283 D2 -3.13516 -0.00003 -0.00308 0.00109 -0.00198 -3.13715 D3 -3.13815 -0.00000 -0.00029 -0.00188 -0.00214 -3.14030 D4 0.00540 -0.00003 0.00113 -0.00363 -0.00249 0.00291 D5 -0.00027 -0.00002 0.00557 -0.00686 -0.00129 -0.00156 D6 3.12775 0.00006 0.00468 0.00022 0.00491 3.13266 D7 -3.14084 -0.00002 0.00136 -0.00216 -0.00079 3.14156 D8 -0.01282 0.00006 0.00047 0.00493 0.00542 -0.00740 D9 0.00689 -0.00005 -0.00009 -0.00450 -0.00459 0.00229 D10 -3.13612 -0.00004 0.00163 -0.00536 -0.00372 -3.13984 D11 -3.13153 -0.00008 -0.00288 -0.00230 -0.00520 -3.13673 D12 0.00865 -0.00006 -0.00117 -0.00316 -0.00433 0.00432 D13 -0.00547 0.00005 -0.00328 0.00773 0.00445 -0.00102 D14 -3.13405 -0.00003 -0.00246 0.00093 -0.00152 -3.13557 D15 3.13302 0.00007 -0.00051 0.00557 0.00504 3.13806 D16 0.00444 -0.00001 0.00031 -0.00123 -0.00092 0.00352 D17 -0.00304 0.00000 0.00104 0.00044 0.00150 -0.00154 D18 3.13821 0.00003 0.00173 0.00010 0.00183 3.14004 D19 3.13659 0.00003 -0.00037 0.00219 0.00184 3.13843 D20 -0.00534 0.00005 0.00032 0.00184 0.00217 -0.00316 D21 -0.00262 0.00003 0.00122 0.00038 0.00160 -0.00101 D22 3.13930 0.00000 0.00057 0.00071 0.00129 3.14059 D23 3.14035 0.00001 -0.00047 0.00123 0.00076 3.14111 D24 -0.00092 -0.00001 -0.00112 0.00155 0.00044 -0.00048 D25 0.12905 -0.00010 -0.02889 -0.02721 -0.05610 0.07295 D26 -2.99370 -0.00142 -0.03449 -0.05897 -0.09345 -3.08715 D27 -3.02599 -0.00002 -0.02973 -0.02020 -0.04994 -3.07593 D28 0.13445 -0.00134 -0.03533 -0.05196 -0.08729 0.04716 D29 0.00034 -0.00002 -0.00056 -0.00017 -0.00072 -0.00038 D30 -3.14158 0.00000 0.00011 -0.00050 -0.00039 3.14121 D31 -3.10326 -0.00094 0.00231 -0.02497 -0.02266 -3.12592 D32 0.02017 0.00035 0.00769 0.00561 0.01331 0.03348 Item Value Threshold Converged? Maximum Force 0.002915 0.002500 NO RMS Force 0.000707 0.001667 YES Maximum Displacement 0.160728 0.010000 NO RMS Displacement 0.025136 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421942 0.000000 3 C 1.391186 2.790968 0.000000 4 C 2.800466 1.386228 2.430925 0.000000 5 C 1.401119 1.404778 2.421504 2.426226 0.000000 6 C 2.415615 2.408132 1.400426 1.401965 2.794222 7 C 2.529297 2.477377 3.797520 3.762720 1.483115 8 O 3.682532 3.633606 2.426516 2.362817 4.160191 9 O 2.770096 3.660243 4.160911 4.801027 2.375456 10 O 3.653361 2.857269 4.817624 4.242494 2.398593 11 H 1.085052 3.405519 2.150371 3.885509 2.155557 12 H 3.396926 1.085920 3.876645 2.155028 2.145722 13 H 2.155680 3.880550 1.089604 3.417113 3.410065 14 H 3.886210 2.164091 3.405623 1.086034 3.420393 15 H 3.831996 4.324415 2.451282 3.177714 4.596334 16 H 3.738136 4.347496 5.127809 5.587647 3.190557 6 7 8 9 10 6 C 0.000000 7 C 4.276501 0.000000 8 O 1.366906 5.641576 0.000000 9 O 4.998834 1.366657 6.345953 0.000000 10 O 5.052306 1.214518 6.382719 2.257495 0.000000 11 H 3.400432 2.753239 4.570832 2.430379 3.965291 12 H 3.400817 2.644227 4.515208 3.986458 2.526732 13 H 2.161794 4.681838 2.687895 4.808682 5.774800 14 H 2.147926 4.640687 2.563214 5.776976 4.922944 15 H 1.919070 6.067921 0.972847 6.591736 6.931557 16 H 5.908358 1.878469 7.266471 0.978288 2.267612 11 12 13 14 15 11 H 0.000000 12 H 4.290029 0.000000 13 H 2.482228 4.966241 0.000000 14 H 4.971258 2.513580 4.300502 0.000000 15 H 4.550753 5.288535 2.290977 3.514948 0.000000 16 H 3.387082 4.472347 5.785609 6.505798 7.548250 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020527 -1.187293 -0.020469 2 6 0 0.055631 1.234062 0.019672 3 6 0 1.411600 -1.205027 -0.021493 4 6 0 1.441830 1.225323 0.021890 5 6 0 -0.670264 0.031541 -0.000848 6 6 0 2.123786 0.000583 0.000607 7 6 0 -2.151328 0.108963 -0.010005 8 8 0 3.489896 0.047206 0.002581 9 8 0 -2.747763 -1.119080 0.052667 10 8 0 -2.799140 1.135587 -0.047945 11 1 0 -0.534602 -2.119451 -0.036336 12 1 0 -0.495152 2.169863 0.031350 13 1 0 1.947386 -2.153600 -0.040952 14 1 0 2.018298 2.145569 0.039247 15 1 0 3.838587 -0.860871 -0.012978 16 1 0 -3.709150 -0.940132 0.025128 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8346794 0.7871064 0.6532436 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3489487697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.040277251 A.U. after 16 cycles Convg = 0.6620D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003655166 RMS 0.000879539 Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.35D-01 RLast= 1.52D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00596 0.01886 0.01918 0.01943 0.01965 Eigenvalues --- 0.01983 0.01988 0.01994 0.01999 0.02283 Eigenvalues --- 0.03602 0.03984 0.05189 0.15997 0.16000 Eigenvalues --- 0.16001 0.16056 0.16081 0.17180 0.22005 Eigenvalues --- 0.22990 0.24160 0.24897 0.25037 0.25146 Eigenvalues --- 0.28208 0.40103 0.40187 0.43218 0.43748 Eigenvalues --- 0.43784 0.43811 0.43858 0.44353 0.44533 Eigenvalues --- 0.45794 0.49003 0.76683 0.77774 0.84324 Eigenvalues --- 0.85510 0.996071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.93245 0.41346 -0.42944 0.06814 -0.01490 DIIS coeff's: 0.03029 Cosine: 0.921 > 0.620 Length: 1.186 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01617356 RMS(Int)= 0.00028684 Iteration 2 RMS(Cart)= 0.00035143 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62896 -0.00015 0.00125 -0.00110 0.00015 2.62911 R2 2.64773 0.00022 0.00027 0.00026 0.00053 2.64826 R3 2.05045 -0.00055 -0.00309 0.00161 -0.00148 2.04897 R4 2.61959 0.00014 0.00067 -0.00034 0.00033 2.61992 R5 2.65465 -0.00017 0.00111 -0.00103 0.00008 2.65473 R6 2.05209 -0.00062 -0.00294 0.00150 -0.00144 2.05065 R7 2.64642 0.00018 -0.00055 0.00076 0.00021 2.64663 R8 2.05905 -0.00080 -0.00301 0.00116 -0.00185 2.05721 R9 2.64933 -0.00006 -0.00010 0.00013 0.00003 2.64936 R10 2.05231 -0.00064 -0.00293 0.00146 -0.00147 2.05084 R11 2.80268 -0.00197 -0.00311 -0.00037 -0.00348 2.79920 R12 2.58308 -0.00366 -0.00113 -0.00153 -0.00265 2.58042 R13 2.58261 -0.00354 0.00057 -0.00029 0.00028 2.58288 R14 2.29511 0.00132 -0.00155 0.00262 0.00107 2.29617 R15 1.83841 -0.00243 -0.00315 0.00038 -0.00277 1.83565 R16 1.84870 -0.00318 -0.00297 -0.00066 -0.00364 1.84506 A1 2.09912 0.00027 -0.00064 0.00166 0.00101 2.10013 A2 2.09510 -0.00029 0.00009 -0.00142 -0.00133 2.09377 A3 2.08896 0.00001 0.00055 -0.00023 0.00032 2.08928 A4 2.10755 0.00017 -0.00047 0.00122 0.00074 2.10829 A5 2.10902 -0.00033 0.00026 -0.00160 -0.00133 2.10769 A6 2.06662 0.00016 0.00020 0.00039 0.00059 2.06721 A7 2.09154 0.00002 -0.00062 0.00053 -0.00008 2.09145 A8 2.09763 -0.00003 -0.00012 -0.00016 -0.00027 2.09735 A9 2.09402 0.00001 0.00073 -0.00038 0.00036 2.09438 A10 2.08507 0.00013 -0.00081 0.00106 0.00024 2.08531 A11 2.12407 -0.00028 0.00062 -0.00168 -0.00107 2.12300 A12 2.07405 0.00015 0.00019 0.00063 0.00082 2.07487 A13 2.08299 -0.00036 0.00087 -0.00227 -0.00141 2.08159 A14 2.13847 -0.00001 -0.00031 0.00101 0.00069 2.13916 A15 2.06170 0.00037 -0.00053 0.00127 0.00074 2.06244 A16 2.10009 -0.00024 0.00169 -0.00219 -0.00050 2.09959 A17 2.13843 0.00010 -0.00133 0.00149 0.00016 2.13859 A18 2.04466 0.00014 -0.00036 0.00070 0.00034 2.04500 A19 1.96993 0.00067 -0.00023 0.00267 0.00248 1.97241 A20 2.18581 0.00044 -0.00040 0.00178 0.00142 2.18723 A21 2.12729 -0.00109 0.00060 -0.00438 -0.00374 2.12355 A22 1.90324 0.00009 0.00178 0.00044 0.00223 1.90547 A23 1.83716 0.00002 0.00398 -0.00169 0.00229 1.83944 D1 0.00283 -0.00005 -0.00008 -0.00330 -0.00338 -0.00055 D2 -3.13715 -0.00008 0.00054 -0.00516 -0.00462 3.14142 D3 -3.14030 0.00001 -0.00220 0.00205 -0.00015 -3.14045 D4 0.00291 -0.00002 -0.00158 0.00019 -0.00140 0.00152 D5 -0.00156 0.00008 -0.00187 0.00572 0.00384 0.00228 D6 3.13266 0.00013 0.00101 0.00710 0.00813 3.14079 D7 3.14156 0.00002 0.00025 0.00039 0.00063 -3.14100 D8 -0.00740 0.00007 0.00313 0.00177 0.00491 -0.00249 D9 0.00229 0.00002 -0.00205 0.00137 -0.00068 0.00162 D10 -3.13984 0.00003 -0.00223 0.00258 0.00036 -3.13948 D11 -3.13673 -0.00006 -0.00081 -0.00410 -0.00491 3.14155 D12 0.00432 -0.00005 -0.00099 -0.00289 -0.00387 0.00045 D13 -0.00102 -0.00006 0.00295 -0.00476 -0.00181 -0.00283 D14 -3.13557 -0.00011 0.00016 -0.00608 -0.00590 -3.14147 D15 3.13806 0.00001 0.00175 0.00057 0.00232 3.14039 D16 0.00352 -0.00004 -0.00104 -0.00074 -0.00177 0.00174 D17 -0.00154 0.00001 0.00101 -0.00014 0.00086 -0.00068 D18 3.14004 0.00002 0.00012 0.00148 0.00159 -3.14155 D19 3.13843 0.00003 0.00039 0.00171 0.00210 3.14053 D20 -0.00316 0.00004 -0.00050 0.00333 0.00283 -0.00033 D21 -0.00101 0.00001 0.00005 0.00111 0.00116 0.00015 D22 3.14059 0.00000 0.00089 -0.00042 0.00047 3.14106 D23 3.14111 -0.00000 0.00022 -0.00007 0.00016 3.14127 D24 -0.00048 -0.00001 0.00106 -0.00160 -0.00054 -0.00101 D25 0.07295 -0.00094 -0.03097 -0.02142 -0.05240 0.02055 D26 -3.08715 0.00027 -0.01692 -0.01680 -0.03370 -3.12085 D27 -3.07593 -0.00089 -0.02808 -0.02007 -0.04817 -3.12410 D28 0.04716 0.00032 -0.01402 -0.01545 -0.02947 0.01769 D29 -0.00038 -0.00000 0.00016 -0.00072 -0.00056 -0.00094 D30 3.14121 0.00000 -0.00071 0.00085 0.00015 3.14136 D31 -3.12592 0.00024 0.00680 -0.00742 -0.00065 -3.12657 D32 0.03348 -0.00094 -0.00673 -0.01193 -0.01864 0.01484 Item Value Threshold Converged? Maximum Force 0.003655 0.002500 NO RMS Force 0.000880 0.001667 YES Maximum Displacement 0.087227 0.010000 NO RMS Displacement 0.016171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421221 0.000000 3 C 1.391267 2.790813 0.000000 4 C 2.799916 1.386402 2.430686 0.000000 5 C 1.401397 1.404821 2.422519 2.426925 0.000000 6 C 2.415723 2.408470 1.400538 1.401983 2.795621 7 C 2.528388 2.476366 3.796840 3.761887 1.481274 8 O 3.681382 3.632751 2.425495 2.361889 4.160185 9 O 2.771050 3.661639 4.162223 4.802792 2.375959 10 O 3.653967 2.857686 4.818738 4.243295 2.398272 11 H 1.084270 3.404450 2.148987 3.884180 2.155356 12 H 3.396047 1.085156 3.875759 2.153749 2.145506 13 H 2.154776 3.879426 1.088627 3.416196 3.409871 14 H 3.884908 2.162966 3.405105 1.085256 3.419813 15 H 3.832559 4.323834 2.451911 3.176586 4.597400 16 H 3.737892 4.347367 5.127732 5.587725 3.189606 6 7 8 9 10 6 C 0.000000 7 C 4.276083 0.000000 8 O 1.365502 5.639759 0.000000 9 O 5.000869 1.366804 6.346659 0.000000 10 O 5.053701 1.215082 6.382807 2.255769 0.000000 11 H 3.399316 2.753149 4.568416 2.431516 3.966427 12 H 3.399887 2.644407 4.513013 3.988643 2.528162 13 H 2.161305 4.680061 2.687266 4.808578 5.774856 14 H 2.147814 4.638562 2.563378 5.777648 4.922190 15 H 1.918209 6.067244 0.971382 6.593805 6.932538 16 H 5.908746 1.878792 7.265476 0.976363 2.265858 11 12 13 14 15 11 H 0.000000 12 H 4.289260 0.000000 13 H 2.479919 4.964386 0.000000 14 H 4.969171 2.510726 4.299694 0.000000 15 H 4.550259 5.286452 2.292905 3.514016 0.000000 16 H 3.387759 4.473433 5.784315 6.504664 7.548659 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020871 -1.186953 -0.007044 2 6 0 0.056017 1.233982 0.005249 3 6 0 1.412018 -1.205231 -0.006732 4 6 0 1.442391 1.225231 0.006250 5 6 0 -0.670830 0.031820 0.000334 6 6 0 2.124615 0.000449 0.000327 7 6 0 -2.150088 0.109058 -0.000642 8 8 0 3.489328 0.046869 0.000950 9 8 0 -2.749253 -1.119299 0.016466 10 8 0 -2.799906 1.135680 -0.015056 11 1 0 -0.532971 -2.119090 -0.011429 12 1 0 -0.493109 2.169932 0.009796 13 1 0 1.946709 -2.153484 -0.012309 14 1 0 2.017497 2.145558 0.011976 15 1 0 3.839391 -0.859234 -0.003259 16 1 0 -3.708837 -0.939828 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8376523 0.7870412 0.6531182 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4061056281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.040369078 A.U. after 12 cycles Convg = 0.4166D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003627697 RMS 0.000623351 Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 8.81D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00594 0.01889 0.01919 0.01958 0.01968 Eigenvalues --- 0.01983 0.01992 0.01993 0.02006 0.02286 Eigenvalues --- 0.03602 0.03886 0.06310 0.15808 0.15998 Eigenvalues --- 0.16001 0.16001 0.16122 0.17275 0.21998 Eigenvalues --- 0.23020 0.23725 0.24820 0.25069 0.25179 Eigenvalues --- 0.28378 0.40120 0.40178 0.42828 0.43304 Eigenvalues --- 0.43752 0.43814 0.43858 0.44338 0.44475 Eigenvalues --- 0.45518 0.46657 0.64917 0.76765 0.80644 Eigenvalues --- 0.87370 0.995871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.36887 -0.17397 -0.26969 -0.07682 0.15941 DIIS coeff's: -0.01028 0.00247 Cosine: 0.975 > 0.560 Length: 1.118 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00569584 RMS(Int)= 0.00004756 Iteration 2 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62911 -0.00030 -0.00018 -0.00056 -0.00074 2.62837 R2 2.64826 0.00005 0.00052 -0.00012 0.00040 2.64866 R3 2.04897 0.00001 -0.00142 0.00102 -0.00039 2.04858 R4 2.61992 -0.00004 0.00012 0.00001 0.00013 2.62005 R5 2.65473 -0.00016 -0.00057 0.00027 -0.00031 2.65442 R6 2.05065 -0.00008 -0.00156 0.00091 -0.00065 2.04999 R7 2.64663 0.00022 0.00053 0.00044 0.00097 2.64760 R8 2.05721 -0.00016 -0.00195 0.00095 -0.00100 2.05620 R9 2.64936 -0.00002 -0.00045 0.00072 0.00026 2.64963 R10 2.05084 -0.00011 -0.00151 0.00075 -0.00077 2.05007 R11 2.79920 -0.00129 -0.00406 -0.00060 -0.00466 2.79454 R12 2.58042 -0.00274 -0.00495 -0.00079 -0.00574 2.57469 R13 2.58288 -0.00363 -0.00436 -0.00161 -0.00597 2.57691 R14 2.29617 0.00080 0.00219 -0.00043 0.00176 2.29794 R15 1.83565 -0.00108 -0.00342 0.00062 -0.00279 1.83285 R16 1.84506 -0.00157 -0.00435 0.00048 -0.00388 1.84118 A1 2.10013 0.00009 0.00099 -0.00017 0.00084 2.10097 A2 2.09377 -0.00009 -0.00139 0.00033 -0.00107 2.09270 A3 2.08928 0.00000 0.00039 -0.00016 0.00023 2.08951 A4 2.10829 0.00004 0.00089 -0.00046 0.00043 2.10872 A5 2.10769 -0.00016 -0.00199 0.00028 -0.00171 2.10597 A6 2.06721 0.00013 0.00110 0.00018 0.00128 2.06849 A7 2.09145 0.00006 -0.00006 0.00056 0.00051 2.09196 A8 2.09735 -0.00002 -0.00009 -0.00027 -0.00036 2.09699 A9 2.09438 -0.00003 0.00015 -0.00030 -0.00014 2.09423 A10 2.08531 0.00010 0.00038 0.00046 0.00084 2.08615 A11 2.12300 -0.00018 -0.00164 -0.00015 -0.00178 2.12122 A12 2.07487 0.00008 0.00125 -0.00031 0.00095 2.07582 A13 2.08159 -0.00008 -0.00148 0.00038 -0.00109 2.08049 A14 2.13916 -0.00017 0.00027 -0.00104 -0.00078 2.13838 A15 2.06244 0.00025 0.00122 0.00066 0.00187 2.06431 A16 2.09959 -0.00020 -0.00075 -0.00077 -0.00151 2.09807 A17 2.13859 0.00008 0.00107 -0.00082 0.00025 2.13884 A18 2.04500 0.00012 -0.00032 0.00159 0.00126 2.04627 A19 1.97241 0.00001 0.00115 0.00023 0.00136 1.97377 A20 2.18723 0.00005 0.00040 -0.00083 -0.00046 2.18677 A21 2.12355 -0.00006 -0.00148 0.00061 -0.00090 2.12264 A22 1.90547 -0.00014 -0.00094 0.00266 0.00172 1.90719 A23 1.83944 -0.00052 0.00022 -0.00188 -0.00166 1.83779 D1 -0.00055 0.00003 0.00072 -0.00001 0.00069 0.00014 D2 3.14142 0.00003 -0.00063 0.00106 0.00042 -3.14135 D3 -3.14045 -0.00003 0.00019 -0.00181 -0.00163 3.14110 D4 0.00152 -0.00003 -0.00116 -0.00074 -0.00191 -0.00039 D5 0.00228 -0.00006 -0.00123 -0.00149 -0.00271 -0.00043 D6 3.14079 -0.00003 0.00123 -0.00088 0.00034 3.14113 D7 -3.14100 -0.00001 -0.00069 0.00031 -0.00039 -3.14139 D8 -0.00249 0.00002 0.00177 0.00091 0.00266 0.00017 D9 0.00162 -0.00003 -0.00064 -0.00113 -0.00177 -0.00016 D10 -3.13948 -0.00004 -0.00094 -0.00157 -0.00252 3.14118 D11 3.14155 0.00003 -0.00106 0.00151 0.00047 -3.14117 D12 0.00045 0.00001 -0.00136 0.00108 -0.00028 0.00017 D13 -0.00283 0.00006 0.00120 0.00207 0.00327 0.00044 D14 -3.14147 0.00003 -0.00114 0.00150 0.00035 -3.14113 D15 3.14039 0.00001 0.00159 -0.00052 0.00108 3.14147 D16 0.00174 -0.00002 -0.00075 -0.00109 -0.00184 -0.00010 D17 -0.00068 0.00001 -0.00013 0.00097 0.00083 0.00015 D18 -3.14155 -0.00001 0.00003 -0.00007 -0.00004 -3.14159 D19 3.14053 0.00001 0.00121 -0.00010 0.00110 -3.14155 D20 -0.00033 -0.00001 0.00138 -0.00114 0.00023 -0.00010 D21 0.00015 -0.00001 0.00010 -0.00040 -0.00029 -0.00014 D22 3.14106 0.00001 -0.00005 0.00059 0.00053 3.14159 D23 3.14127 0.00001 0.00041 0.00003 0.00044 -3.14148 D24 -0.00101 0.00003 0.00026 0.00101 0.00126 0.00025 D25 0.02055 -0.00009 -0.01028 -0.00657 -0.01685 0.00370 D26 -3.12085 -0.00013 -0.01009 -0.00674 -0.01683 -3.13769 D27 -3.12410 -0.00006 -0.00787 -0.00597 -0.01383 -3.13792 D28 0.01769 -0.00010 -0.00768 -0.00614 -0.01381 0.00388 D29 -0.00094 0.00001 -0.00010 0.00050 0.00040 -0.00054 D30 3.14136 -0.00001 0.00006 -0.00050 -0.00044 3.14091 D31 -3.12657 -0.00027 -0.00659 -0.00441 -0.01100 -3.13757 D32 0.01484 -0.00024 -0.00677 -0.00425 -0.01102 0.00382 Item Value Threshold Converged? Maximum Force 0.003628 0.002500 NO RMS Force 0.000623 0.001667 YES Maximum Displacement 0.030272 0.010000 NO RMS Displacement 0.005693 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420488 0.000000 3 C 1.390876 2.790425 0.000000 4 C 2.799083 1.386471 2.430195 0.000000 5 C 1.401609 1.404659 2.422946 2.427143 0.000000 6 C 2.416183 2.409238 1.401052 1.402122 2.797219 7 C 2.525855 2.475478 3.794324 3.760658 1.478806 8 O 3.678865 3.631078 2.423463 2.360341 4.158767 9 O 2.768023 3.658459 4.158840 4.799450 2.372341 10 O 3.652572 2.857271 4.817462 4.242946 2.396552 11 H 1.084061 3.403801 2.147812 3.883141 2.155518 12 H 3.395765 1.084810 3.875057 2.152496 2.145877 13 H 2.153764 3.878510 1.088096 3.415424 3.409542 14 H 3.883704 2.161631 3.404958 1.084851 3.418892 15 H 3.830948 4.321999 2.450783 3.174568 4.596414 16 H 3.732852 4.341384 5.122285 5.581743 3.183293 6 7 8 9 10 6 C 0.000000 7 C 4.275271 0.000000 8 O 1.362466 5.635972 0.000000 9 O 4.998559 1.363644 6.341265 0.000000 10 O 5.053967 1.216015 6.380340 2.253196 0.000000 11 H 3.399140 2.751065 4.565230 2.429743 3.965409 12 H 3.399535 2.646223 4.510223 3.987544 2.530212 13 H 2.161239 4.676589 2.685856 4.804544 5.772709 14 H 2.148192 4.636325 2.564090 5.773272 4.920445 15 H 1.915570 6.063610 0.969903 6.589182 6.930073 16 H 5.904058 1.873463 7.257735 0.974311 2.260238 11 12 13 14 15 11 H 0.000000 12 H 4.289494 0.000000 13 H 2.477812 4.963153 0.000000 14 H 4.967758 2.507162 4.299686 0.000000 15 H 4.548058 5.283453 2.292991 3.513528 0.000000 16 H 3.384444 4.469567 5.778470 6.497410 7.541814 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020762 -1.186255 -0.000916 2 6 0 0.055480 1.233984 0.001541 3 6 0 1.411514 -1.204794 -0.001131 4 6 0 1.441924 1.225209 0.001331 5 6 0 -0.671827 0.032281 0.000156 6 6 0 2.125215 0.000849 -0.000096 7 6 0 -2.148730 0.107287 -0.000146 8 8 0 3.486915 0.046558 -0.000247 9 8 0 -2.746426 -1.118386 0.003079 10 8 0 -2.800043 1.134164 -0.003135 11 1 0 -0.532158 -2.118707 -0.002177 12 1 0 -0.491850 2.170595 0.002243 13 1 0 1.945418 -2.152897 -0.002196 14 1 0 2.015193 2.146221 0.002010 15 1 0 3.837597 -0.857729 -0.000656 16 1 0 -3.703794 -0.937528 -0.001250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8417608 0.7878277 0.6537619 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6660450162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.040409297 A.U. after 11 cycles Convg = 0.8262D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001311241 RMS 0.000191793 Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.73D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00603 0.01890 0.01919 0.01960 0.01971 Eigenvalues --- 0.01983 0.01993 0.01995 0.02016 0.02289 Eigenvalues --- 0.03601 0.03704 0.06455 0.15811 0.16001 Eigenvalues --- 0.16001 0.16023 0.16189 0.17310 0.22003 Eigenvalues --- 0.22648 0.23044 0.24716 0.25111 0.25182 Eigenvalues --- 0.28547 0.40072 0.40175 0.41646 0.43338 Eigenvalues --- 0.43753 0.43817 0.43862 0.44303 0.44475 Eigenvalues --- 0.45530 0.46974 0.54361 0.76819 0.81848 Eigenvalues --- 0.88060 0.995511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.19459 -0.11839 -0.09753 -0.04631 0.08699 DIIS coeff's: -0.01609 -0.00043 -0.00283 Cosine: 0.989 > 0.500 Length: 1.164 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00094441 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62837 -0.00008 -0.00036 0.00007 -0.00029 2.62808 R2 2.64866 0.00006 0.00010 0.00016 0.00026 2.64892 R3 2.04858 0.00016 0.00029 0.00003 0.00032 2.04890 R4 2.62005 -0.00006 -0.00002 -0.00009 -0.00011 2.61995 R5 2.65442 -0.00005 -0.00024 0.00007 -0.00017 2.65425 R6 2.04999 0.00015 0.00021 0.00004 0.00025 2.05024 R7 2.64760 0.00007 0.00032 0.00004 0.00036 2.64796 R8 2.05620 0.00022 0.00012 0.00026 0.00037 2.05657 R9 2.64963 -0.00004 0.00009 -0.00015 -0.00006 2.64957 R10 2.05007 0.00018 0.00017 0.00013 0.00031 2.05038 R11 2.79454 0.00017 -0.00075 0.00042 -0.00033 2.79421 R12 2.57469 -0.00058 -0.00144 -0.00040 -0.00184 2.57284 R13 2.57691 -0.00131 -0.00186 -0.00098 -0.00284 2.57407 R14 2.29794 0.00015 0.00065 -0.00016 0.00049 2.29842 R15 1.83285 0.00031 -0.00040 0.00036 -0.00004 1.83281 R16 1.84118 0.00042 -0.00071 0.00068 -0.00002 1.84116 A1 2.10097 -0.00001 0.00038 -0.00028 0.00010 2.10107 A2 2.09270 0.00003 -0.00034 0.00035 0.00001 2.09272 A3 2.08951 -0.00002 -0.00004 -0.00008 -0.00011 2.08940 A4 2.10872 0.00004 0.00022 0.00004 0.00026 2.10898 A5 2.10597 0.00000 -0.00051 0.00031 -0.00020 2.10577 A6 2.06849 -0.00004 0.00030 -0.00035 -0.00005 2.06843 A7 2.09196 0.00004 0.00024 0.00009 0.00032 2.09228 A8 2.09699 0.00002 -0.00007 0.00017 0.00010 2.09709 A9 2.09423 -0.00006 -0.00017 -0.00025 -0.00042 2.09381 A10 2.08615 0.00003 0.00037 -0.00010 0.00027 2.08642 A11 2.12122 -0.00000 -0.00058 0.00031 -0.00027 2.12095 A12 2.07582 -0.00003 0.00021 -0.00021 -0.00000 2.07581 A13 2.08049 -0.00004 -0.00051 0.00013 -0.00038 2.08012 A14 2.13838 0.00004 -0.00011 0.00015 0.00004 2.13842 A15 2.06431 -0.00000 0.00061 -0.00028 0.00034 2.06465 A16 2.09807 -0.00006 -0.00070 0.00013 -0.00057 2.09751 A17 2.13884 0.00006 0.00026 0.00003 0.00029 2.13913 A18 2.04627 0.00000 0.00044 -0.00016 0.00028 2.04655 A19 1.97377 0.00012 0.00072 0.00023 0.00094 1.97471 A20 2.18677 -0.00008 0.00009 -0.00066 -0.00058 2.18619 A21 2.12264 -0.00004 -0.00078 0.00043 -0.00036 2.12228 A22 1.90719 -0.00015 0.00026 -0.00084 -0.00058 1.90661 A23 1.83779 0.00002 -0.00084 0.00113 0.00029 1.83808 D1 0.00014 -0.00000 -0.00009 0.00007 -0.00002 0.00012 D2 -3.14135 -0.00000 -0.00033 0.00007 -0.00026 3.14158 D3 3.14110 0.00001 0.00017 0.00044 0.00061 -3.14147 D4 -0.00039 0.00001 -0.00007 0.00044 0.00037 -0.00002 D5 -0.00043 0.00001 0.00023 0.00023 0.00046 0.00003 D6 3.14113 0.00001 0.00036 0.00011 0.00046 -3.14159 D7 -3.14139 -0.00000 -0.00004 -0.00013 -0.00017 -3.14156 D8 0.00017 -0.00001 0.00009 -0.00025 -0.00016 0.00001 D9 -0.00016 0.00001 0.00016 0.00015 0.00031 0.00015 D10 3.14118 0.00001 0.00012 0.00045 0.00057 -3.14144 D11 -3.14117 -0.00001 0.00003 -0.00048 -0.00045 3.14157 D12 0.00017 -0.00000 -0.00002 -0.00017 -0.00019 -0.00002 D13 0.00044 -0.00001 -0.00026 -0.00034 -0.00061 -0.00017 D14 -3.14113 -0.00001 -0.00038 -0.00023 -0.00061 3.14145 D15 3.14147 0.00000 -0.00014 0.00027 0.00013 -3.14159 D16 -0.00010 0.00001 -0.00026 0.00038 0.00013 0.00003 D17 0.00015 -0.00001 -0.00001 -0.00027 -0.00028 -0.00014 D18 -3.14159 0.00000 0.00004 -0.00006 -0.00002 3.14158 D19 -3.14155 -0.00000 0.00023 -0.00027 -0.00004 -3.14159 D20 -0.00010 0.00000 0.00029 -0.00006 0.00023 0.00013 D21 -0.00014 0.00000 -0.00002 0.00016 0.00014 0.00000 D22 3.14159 -0.00000 -0.00007 -0.00004 -0.00011 3.14148 D23 -3.14148 -0.00000 0.00002 -0.00014 -0.00011 3.14159 D24 0.00025 -0.00001 -0.00003 -0.00034 -0.00037 -0.00012 D25 0.00370 -0.00001 0.00049 -0.00213 -0.00164 0.00205 D26 -3.13769 -0.00002 0.00041 -0.00206 -0.00166 -3.13935 D27 -3.13792 -0.00001 0.00061 -0.00225 -0.00164 -3.13956 D28 0.00388 -0.00003 0.00053 -0.00218 -0.00165 0.00222 D29 -0.00054 0.00000 0.00002 0.00004 0.00006 -0.00047 D30 3.14091 0.00001 0.00008 0.00025 0.00032 3.14124 D31 -3.13757 -0.00008 -0.00272 -0.00081 -0.00353 -3.14110 D32 0.00382 -0.00006 -0.00264 -0.00088 -0.00352 0.00030 Item Value Threshold Converged? Maximum Force 0.001311 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.003851 0.010000 YES RMS Displacement 0.000944 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3909 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4016 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0841 -DE/DX = 0.0002 ! ! R4 R(2,4) 1.3865 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.4047 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0848 -DE/DX = 0.0002 ! ! R7 R(3,6) 1.4011 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0881 -DE/DX = 0.0002 ! ! R9 R(4,6) 1.4021 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0849 -DE/DX = 0.0002 ! ! R11 R(5,7) 1.4788 -DE/DX = 0.0002 ! ! R12 R(6,8) 1.3625 -DE/DX = -0.0006 ! ! R13 R(7,9) 1.3636 -DE/DX = -0.0013 ! ! R14 R(7,10) 1.216 -DE/DX = 0.0001 ! ! R15 R(8,15) 0.9699 -DE/DX = 0.0003 ! ! R16 R(9,16) 0.9743 -DE/DX = 0.0004 ! ! A1 A(3,1,5) 120.3767 -DE/DX = 0.0 ! ! A2 A(3,1,11) 119.903 -DE/DX = 0.0 ! ! A3 A(5,1,11) 119.7202 -DE/DX = 0.0 ! ! A4 A(4,2,5) 120.821 -DE/DX = 0.0 ! ! A5 A(4,2,12) 120.6635 -DE/DX = 0.0 ! ! A6 A(5,2,12) 118.5156 -DE/DX = 0.0 ! ! A7 A(1,3,6) 119.8604 -DE/DX = 0.0 ! ! A8 A(1,3,13) 120.1489 -DE/DX = 0.0 ! ! A9 A(6,3,13) 119.9908 -DE/DX = -0.0001 ! ! A10 A(2,4,6) 119.5276 -DE/DX = 0.0 ! ! A11 A(2,4,14) 121.5369 -DE/DX = 0.0 ! ! A12 A(6,4,14) 118.9355 -DE/DX = 0.0 ! ! A13 A(1,5,2) 119.2035 -DE/DX = 0.0 ! ! A14 A(1,5,7) 122.5203 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2763 -DE/DX = 0.0 ! ! A16 A(3,6,4) 120.2108 -DE/DX = -0.0001 ! ! A17 A(3,6,8) 122.5467 -DE/DX = 0.0001 ! ! A18 A(4,6,8) 117.2425 -DE/DX = 0.0 ! ! A19 A(5,7,9) 113.0886 -DE/DX = 0.0001 ! ! A20 A(5,7,10) 125.2928 -DE/DX = -0.0001 ! ! A21 A(9,7,10) 121.6186 -DE/DX = 0.0 ! ! A22 A(6,8,15) 109.2737 -DE/DX = -0.0002 ! ! A23 A(7,9,16) 105.2975 -DE/DX = 0.0 ! ! D1 D(5,1,3,6) 0.0082 -DE/DX = 0.0 ! ! D2 D(5,1,3,13) 180.0141 -DE/DX = 0.0 ! ! D3 D(11,1,3,6) -180.0281 -DE/DX = 0.0 ! ! D4 D(11,1,3,13) -0.0223 -DE/DX = 0.0 ! ! D5 D(3,1,5,2) -0.0248 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -180.0264 -DE/DX = 0.0 ! ! D7 D(11,1,5,2) -179.9885 -DE/DX = 0.0 ! ! D8 D(11,1,5,7) 0.0099 -DE/DX = 0.0 ! ! D9 D(5,2,4,6) -0.0089 -DE/DX = 0.0 ! ! D10 D(5,2,4,14) -180.0235 -DE/DX = 0.0 ! ! D11 D(12,2,4,6) 180.0242 -DE/DX = 0.0 ! ! D12 D(12,2,4,14) 0.0096 -DE/DX = 0.0 ! ! D13 D(4,2,5,1) 0.0252 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 180.0267 -DE/DX = 0.0 ! ! D15 D(12,2,5,1) -180.0072 -DE/DX = 0.0 ! ! D16 D(12,2,5,7) -0.0057 -DE/DX = 0.0 ! ! D17 D(1,3,6,4) 0.0083 -DE/DX = 0.0 ! ! D18 D(1,3,6,8) 180.0001 -DE/DX = 0.0 ! ! D19 D(13,3,6,4) -179.9975 -DE/DX = 0.0 ! ! D20 D(13,3,6,8) -0.0058 -DE/DX = 0.0 ! ! D21 D(2,4,6,3) -0.008 -DE/DX = 0.0 ! ! D22 D(2,4,6,8) 179.9999 -DE/DX = 0.0 ! ! D23 D(14,4,6,3) 180.0063 -DE/DX = 0.0 ! ! D24 D(14,4,6,8) 0.0141 -DE/DX = 0.0 ! ! D25 D(1,5,7,9) 0.2117 -DE/DX = 0.0 ! ! D26 D(1,5,7,10) -179.7763 -DE/DX = 0.0 ! ! D27 D(2,5,7,9) -179.7899 -DE/DX = 0.0 ! ! D28 D(2,5,7,10) 0.2221 -DE/DX = 0.0 ! ! D29 D(3,6,8,15) -0.0309 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) 179.9611 -DE/DX = 0.0 ! ! D31 D(5,7,9,16) -179.7695 -DE/DX = -0.0001 ! ! D32 D(10,7,9,16) 0.219 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420488 0.000000 3 C 1.390876 2.790425 0.000000 4 C 2.799083 1.386471 2.430195 0.000000 5 C 1.401609 1.404659 2.422946 2.427143 0.000000 6 C 2.416183 2.409238 1.401052 1.402122 2.797219 7 C 2.525855 2.475478 3.794324 3.760658 1.478806 8 O 3.678865 3.631078 2.423463 2.360341 4.158767 9 O 2.768023 3.658459 4.158840 4.799450 2.372341 10 O 3.652572 2.857271 4.817462 4.242946 2.396552 11 H 1.084061 3.403801 2.147812 3.883141 2.155518 12 H 3.395765 1.084810 3.875057 2.152496 2.145877 13 H 2.153764 3.878510 1.088096 3.415424 3.409542 14 H 3.883704 2.161631 3.404958 1.084851 3.418892 15 H 3.830948 4.321999 2.450783 3.174568 4.596414 16 H 3.732852 4.341384 5.122285 5.581743 3.183293 6 7 8 9 10 6 C 0.000000 7 C 4.275271 0.000000 8 O 1.362466 5.635972 0.000000 9 O 4.998559 1.363644 6.341265 0.000000 10 O 5.053967 1.216015 6.380340 2.253196 0.000000 11 H 3.399140 2.751065 4.565230 2.429743 3.965409 12 H 3.399535 2.646223 4.510223 3.987544 2.530212 13 H 2.161239 4.676589 2.685856 4.804544 5.772709 14 H 2.148192 4.636325 2.564090 5.773272 4.920445 15 H 1.915570 6.063610 0.969903 6.589182 6.930073 16 H 5.904058 1.873463 7.257735 0.974311 2.260238 11 12 13 14 15 11 H 0.000000 12 H 4.289494 0.000000 13 H 2.477812 4.963153 0.000000 14 H 4.967758 2.507162 4.299686 0.000000 15 H 4.548058 5.283453 2.292991 3.513528 0.000000 16 H 3.384444 4.469567 5.778470 6.497410 7.541814 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020762 -1.186255 -0.000916 2 6 0 0.055480 1.233984 0.001541 3 6 0 1.411514 -1.204794 -0.001131 4 6 0 1.441924 1.225209 0.001331 5 6 0 -0.671827 0.032281 0.000156 6 6 0 2.125215 0.000849 -0.000096 7 6 0 -2.148730 0.107287 -0.000146 8 8 0 3.486915 0.046558 -0.000247 9 8 0 -2.746426 -1.118386 0.003079 10 8 0 -2.800043 1.134164 -0.003135 11 1 0 -0.532158 -2.118707 -0.002177 12 1 0 -0.491850 2.170595 0.002243 13 1 0 1.945418 -2.152897 -0.002196 14 1 0 2.015193 2.146221 0.002010 15 1 0 3.837597 -0.857729 -0.000656 16 1 0 -3.703794 -0.937528 -0.001250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8417608 0.7878277 0.6537619 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19506 -19.19102 -19.13148 -10.31635 -10.26752 Alpha occ. eigenvalues -- -10.20746 -10.20286 -10.20282 -10.20178 -10.19606 Alpha occ. eigenvalues -- -1.09795 -1.07601 -1.00634 -0.86406 -0.76608 Alpha occ. eigenvalues -- -0.76038 -0.66346 -0.62757 -0.59825 -0.55616 Alpha occ. eigenvalues -- -0.51466 -0.49112 -0.46688 -0.45390 -0.44247 Alpha occ. eigenvalues -- -0.43517 -0.41807 -0.41422 -0.39708 -0.37919 Alpha occ. eigenvalues -- -0.34958 -0.34425 -0.31262 -0.27247 -0.26421 Alpha occ. eigenvalues -- -0.23601 Alpha virt. eigenvalues -- -0.03847 -0.01150 0.05646 0.06667 0.07781 Alpha virt. eigenvalues -- 0.10111 0.14222 0.16878 0.17407 0.19332 Alpha virt. eigenvalues -- 0.23063 0.24342 0.26800 0.28864 0.31299 Alpha virt. eigenvalues -- 0.33406 0.38454 0.38770 0.49402 0.50308 Alpha virt. eigenvalues -- 0.50937 0.53466 0.54226 0.55912 0.57726 Alpha virt. eigenvalues -- 0.58626 0.59513 0.60032 0.61543 0.63686 Alpha virt. eigenvalues -- 0.63973 0.65000 0.68800 0.70255 0.73986 Alpha virt. eigenvalues -- 0.75078 0.77588 0.79950 0.81662 0.83094 Alpha virt. eigenvalues -- 0.83959 0.85503 0.87865 0.90472 0.92431 Alpha virt. eigenvalues -- 0.92955 0.94418 0.95159 0.97552 0.99983 Alpha virt. eigenvalues -- 1.02976 1.04782 1.06574 1.09694 1.15171 Alpha virt. eigenvalues -- 1.19089 1.22321 1.23071 1.29124 1.29439 Alpha virt. eigenvalues -- 1.30131 1.32966 1.35864 1.40155 1.40790 Alpha virt. eigenvalues -- 1.44183 1.45875 1.45938 1.49849 1.52990 Alpha virt. eigenvalues -- 1.66612 1.69532 1.70450 1.71803 1.75632 Alpha virt. eigenvalues -- 1.77766 1.77970 1.81000 1.84340 1.87100 Alpha virt. eigenvalues -- 1.88331 1.90762 1.92815 1.95385 1.97813 Alpha virt. eigenvalues -- 1.98815 2.04028 2.05998 2.08905 2.12247 Alpha virt. eigenvalues -- 2.13358 2.19709 2.24300 2.27430 2.29905 Alpha virt. eigenvalues -- 2.30769 2.37801 2.39825 2.45748 2.47947 Alpha virt. eigenvalues -- 2.49482 2.57336 2.60875 2.62491 2.65710 Alpha virt. eigenvalues -- 2.69366 2.69873 2.73979 2.78915 2.84583 Alpha virt. eigenvalues -- 2.94153 2.95758 3.01130 3.09295 3.18634 Alpha virt. eigenvalues -- 3.42882 3.86327 3.92562 4.07484 4.10305 Alpha virt. eigenvalues -- 4.15154 4.25026 4.31558 4.41062 4.52650 Alpha virt. eigenvalues -- 4.74844 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.166004 2 C -0.162574 3 C -0.199693 4 C -0.164859 5 C 0.068499 6 C 0.362863 7 C 0.532672 8 O -0.631958 9 O -0.589632 10 O -0.480076 11 H 0.163710 12 H 0.167715 13 H 0.127190 14 H 0.149748 15 H 0.412353 16 H 0.410047 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002294 2 C 0.005141 3 C -0.072503 4 C -0.015111 5 C 0.068499 6 C 0.362863 7 C 0.532672 8 O -0.219605 9 O -0.179585 10 O -0.480076 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1601.3041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8211 Y= -2.6941 Z= -0.0034 Tot= 3.2519 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H6O3\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_hydroxybenzoic_acid_3456\\0,1\C,0.02 77924198,-1.1839257323,0.0719679366\C,0.0481542135,1.2319298184,-0.076 3270445\C,1.4181440967,-1.1964450702,0.035901632\C,1.4341409482,1.2291 385023,-0.1128794748\C,-0.6717711277,0.0293304297,0.016031075\C,2.1244 358606,0.0100066853,-0.0566878314\C,-2.1485921172,0.0978034653,0.05037 86869\O,3.4853646031,0.0614905783,-0.0958951354\O,-2.7386892472,-1.127 8745265,0.1453719397\O,-2.8058605441,1.1196979591,0.0011559097\H,-0.51 94082424,-2.1170357483,0.1431427003\H,-0.5045352075,2.1644117753,-0.11 90464399\H,1.9574705002,-2.1404760698,0.0793267233\H,2.0017362294,2.15 08822209,-0.1844675803\H,3.8412925483,-0.8395584872,-0.0496539525\H,-3 .6969000856,-0.9517643693,0.1553269578\\Version=IA64L-G03RevC.02\State =1-A\HF=-496.0404093\RMSD=8.262e-09\RMSF=3.637e-04\Dipole=0.7225085,-1 .0548665,0.0452304\PG=C01 [X(C7H6O3)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 5 minutes 6.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:07:53 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-2852.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3913. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------------- 4_hydroxybenzoic_acid_3456 -------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.0277924198,-1.1839257323,0.0719679366 C,0,0.0481542135,1.2319298184,-0.0763270445 C,0,1.4181440967,-1.1964450702,0.035901632 C,0,1.4341409482,1.2291385023,-0.1128794748 C,0,-0.6717711277,0.0293304297,0.016031075 C,0,2.1244358606,0.0100066853,-0.0566878314 C,0,-2.1485921172,0.0978034653,0.0503786869 O,0,3.4853646031,0.0614905783,-0.0958951354 O,0,-2.7386892472,-1.1278745265,0.1453719397 O,0,-2.8058605441,1.1196979591,0.0011559097 H,0,-0.5194082424,-2.1170357483,0.1431427003 H,0,-0.5045352075,2.1644117753,-0.1190464399 H,0,1.9574705002,-2.1404760698,0.0793267233 H,0,2.0017362294,2.1508822209,-0.1844675803 H,0,3.8412925483,-0.8395584872,-0.0496539525 H,0,-3.6969000856,-0.9517643693,0.1553269578 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420488 0.000000 3 C 1.390876 2.790425 0.000000 4 C 2.799083 1.386471 2.430195 0.000000 5 C 1.401609 1.404659 2.422946 2.427143 0.000000 6 C 2.416183 2.409238 1.401052 1.402122 2.797219 7 C 2.525855 2.475478 3.794324 3.760658 1.478806 8 O 3.678865 3.631078 2.423463 2.360341 4.158767 9 O 2.768023 3.658459 4.158840 4.799450 2.372341 10 O 3.652572 2.857271 4.817462 4.242946 2.396552 11 H 1.084061 3.403801 2.147812 3.883141 2.155518 12 H 3.395765 1.084810 3.875057 2.152496 2.145877 13 H 2.153764 3.878510 1.088096 3.415424 3.409542 14 H 3.883704 2.161631 3.404958 1.084851 3.418892 15 H 3.830948 4.321999 2.450783 3.174568 4.596414 16 H 3.732852 4.341384 5.122285 5.581743 3.183293 6 7 8 9 10 6 C 0.000000 7 C 4.275271 0.000000 8 O 1.362466 5.635972 0.000000 9 O 4.998559 1.363644 6.341265 0.000000 10 O 5.053967 1.216015 6.380340 2.253196 0.000000 11 H 3.399140 2.751065 4.565230 2.429743 3.965409 12 H 3.399535 2.646223 4.510223 3.987544 2.530212 13 H 2.161239 4.676589 2.685856 4.804544 5.772709 14 H 2.148192 4.636325 2.564090 5.773272 4.920445 15 H 1.915570 6.063610 0.969903 6.589182 6.930073 16 H 5.904058 1.873463 7.257735 0.974311 2.260238 11 12 13 14 15 11 H 0.000000 12 H 4.289494 0.000000 13 H 2.477812 4.963153 0.000000 14 H 4.967758 2.507162 4.299686 0.000000 15 H 4.548058 5.283453 2.292991 3.513528 0.000000 16 H 3.384444 4.469567 5.778470 6.497410 7.541814 16 16 H 0.000000 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020762 -1.186255 -0.000916 2 6 0 0.055480 1.233984 0.001541 3 6 0 1.411514 -1.204794 -0.001131 4 6 0 1.441924 1.225209 0.001331 5 6 0 -0.671827 0.032281 0.000156 6 6 0 2.125215 0.000849 -0.000096 7 6 0 -2.148730 0.107287 -0.000146 8 8 0 3.486915 0.046558 -0.000247 9 8 0 -2.746426 -1.118386 0.003079 10 8 0 -2.800043 1.134164 -0.003135 11 1 0 -0.532158 -2.118707 -0.002177 12 1 0 -0.491850 2.170595 0.002243 13 1 0 1.945418 -2.152897 -0.002196 14 1 0 2.015193 2.146221 0.002010 15 1 0 3.837597 -0.857729 -0.000656 16 1 0 -3.703794 -0.937528 -0.001250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8417608 0.7878277 0.6537619 120 basis functions, 186 primitive gaussians, 120 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.6660450162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -492.795649265 A.U. after 12 cycles Convg = 0.7556D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 120 NOA= 36 NOB= 36 NVA= 84 NVB= 84 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 88.0169 Anisotropy = 158.0581 XX= 50.3925 YX= -31.1617 ZX= -0.0468 XY= -21.7101 YY= 20.2696 ZY= -0.2055 XZ= 0.0233 YZ= -0.2412 ZZ= 193.3887 Eigenvalues: 4.9055 65.7563 193.3890 2 C Isotropic = 86.1940 Anisotropy = 164.5616 XX= 54.6693 YX= 26.7580 ZX= 0.0371 XY= 25.0270 YY= 8.0112 ZY= -0.1970 XZ= 0.0005 YZ= -0.1811 ZZ= 195.9016 Eigenvalues: -3.5120 66.1923 195.9018 3 C Isotropic = 104.8346 Anisotropy = 111.3426 XX= 85.7625 YX= 29.7121 ZX= 0.0455 XY= 27.3610 YY= 49.6784 ZY= -0.1376 XZ= 0.0580 YZ= -0.1550 ZZ= 179.0628 Eigenvalues: 33.9586 101.4821 179.0630 4 C Isotropic = 102.4303 Anisotropy = 128.3661 XX= 75.4699 YX= -24.8621 ZX= -0.0009 XY= -21.4885 YY= 43.8134 ZY= -0.1364 XZ= -0.0183 YZ= -0.1412 ZZ= 188.0076 Eigenvalues: 31.5768 87.7063 188.0077 5 C Isotropic = 97.8160 Anisotropy = 127.6370 XX= 26.7397 YX= 2.8357 ZX= -0.0173 XY= -0.3097 YY= 83.8013 ZY= -0.1065 XZ= -0.0575 YZ= -0.2023 ZZ= 182.9071 Eigenvalues: 26.7118 83.8290 182.9074 6 C Isotropic = 62.4973 Anisotropy = 130.3565 XX= -9.4972 YX= 7.4586 ZX= 0.0330 XY= 1.9426 YY= 47.5875 ZY= -0.0975 XZ= 0.0350 YZ= -0.0754 ZZ= 149.4015 Eigenvalues: -9.8816 47.9719 149.4016 7 C Isotropic = 57.0261 Anisotropy = 78.1996 XX= 11.1294 YX= -44.5228 ZX= 0.0813 XY= -69.1720 YY= 50.7908 ZY= 0.1563 XZ= 0.1084 YZ= 0.2802 ZZ= 109.1580 Eigenvalues: -29.2472 91.1663 109.1592 8 O Isotropic = 221.3588 Anisotropy = 53.1894 XX= 240.8575 YX= 19.6432 ZX= 0.0263 XY= 11.6197 YY= 166.4007 ZY= -0.0661 XZ= -0.0501 YZ= -0.1065 ZZ= 256.8183 Eigenvalues: 163.2521 244.0059 256.8184 9 O Isotropic = 169.4275 Anisotropy = 170.3765 XX= 90.7828 YX= 52.6854 ZX= -0.4745 XY= 163.5441 YY= 222.2052 ZY= 0.3837 XZ= -0.2671 YZ= -0.1318 ZZ= 195.2946 Eigenvalues: 29.9752 195.2954 283.0118 10 O Isotropic = -37.9695 Anisotropy = 518.2171 XX= -180.2485 YX= 27.7965 ZX= -0.1618 XY= 27.4666 YY= -241.1621 ZY= 1.6454 XZ= -0.5688 YZ= 2.0800 ZZ= 307.5021 Eigenvalues: -251.8348 -169.5823 307.5086 11 H Isotropic = 23.8547 Anisotropy = 5.9608 XX= 27.4099 YX= -1.4503 ZX= -0.0048 XY= -0.6801 YY= 25.1179 ZY= 0.0033 XZ= -0.0100 YZ= 0.0108 ZZ= 19.0362 Eigenvalues: 19.0361 24.6993 27.8285 12 H Isotropic = 23.5488 Anisotropy = 5.3462 XX= 26.6708 YX= 0.8098 ZX= 0.0045 XY= 1.0911 YY= 25.0698 ZY= 0.0019 XZ= 0.0102 YZ= 0.0028 ZZ= 18.9058 Eigenvalues: 18.9058 24.6276 27.1130 13 H Isotropic = 25.6730 Anisotropy = 3.0581 XX= 27.3826 YX= 0.1349 ZX= 0.0002 XY= 0.3242 YY= 27.5516 ZY= 0.0050 XZ= -0.0004 YZ= 0.0039 ZZ= 22.0848 Eigenvalues: 22.0847 27.2225 27.7117 14 H Isotropic = 24.9236 Anisotropy = 3.5612 XX= 26.6496 YX= -0.2137 ZX= 0.0006 XY= -0.3402 YY= 27.1794 ZY= 0.0053 XZ= -0.0028 YZ= 0.0047 ZZ= 20.9419 Eigenvalues: 20.9419 26.5312 27.2977 15 H Isotropic = 28.1476 Anisotropy = 12.8949 XX= 30.7907 YX= -5.1807 ZX= -0.0025 XY= -5.1126 YY= 32.2950 ZY= 0.0059 XZ= 0.0004 YZ= 0.0041 ZZ= 21.3570 Eigenvalues: 21.3570 26.3415 36.7442 16 H Isotropic = 26.7794 Anisotropy = 12.7835 XX= 34.2953 YX= 2.2578 ZX= 0.0207 XY= 5.1497 YY= 21.6696 ZY= 0.0312 XZ= 0.0383 YZ= 0.0229 ZZ= 24.3734 Eigenvalues: 20.6632 24.3734 35.3017 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16269 -19.15887 -19.10483 -10.30778 -10.26233 Alpha occ. eigenvalues -- -10.20153 -10.19809 -10.19696 -10.19639 -10.18957 Alpha occ. eigenvalues -- -1.14064 -1.11066 -1.04851 -0.90066 -0.79624 Alpha occ. eigenvalues -- -0.79016 -0.68808 -0.65325 -0.61856 -0.57830 Alpha occ. eigenvalues -- -0.53590 -0.51032 -0.47719 -0.46554 -0.46371 Alpha occ. eigenvalues -- -0.45288 -0.43546 -0.42868 -0.40256 -0.38564 Alpha occ. eigenvalues -- -0.35895 -0.35686 -0.31578 -0.28034 -0.27924 Alpha occ. eigenvalues -- -0.24497 Alpha virt. eigenvalues -- -0.03053 -0.00417 0.07828 0.09621 0.11132 Alpha virt. eigenvalues -- 0.13276 0.17486 0.18655 0.20080 0.22991 Alpha virt. eigenvalues -- 0.25446 0.26700 0.29162 0.32127 0.35444 Alpha virt. eigenvalues -- 0.37552 0.41484 0.46168 0.56924 0.60228 Alpha virt. eigenvalues -- 0.69134 0.70313 0.70614 0.73110 0.74752 Alpha virt. eigenvalues -- 0.77821 0.79443 0.80931 0.81392 0.82579 Alpha virt. eigenvalues -- 0.84044 0.84439 0.88765 0.89146 0.95563 Alpha virt. eigenvalues -- 0.97777 0.99269 1.00676 1.01710 1.10119 Alpha virt. eigenvalues -- 1.15474 1.16628 1.19026 1.22525 1.35273 Alpha virt. eigenvalues -- 1.37822 1.41470 1.45125 1.47860 1.49197 Alpha virt. eigenvalues -- 1.51105 1.52016 1.55107 1.61055 1.63090 Alpha virt. eigenvalues -- 1.65393 1.69805 1.72298 1.77580 1.82698 Alpha virt. eigenvalues -- 1.88868 1.95057 2.03690 2.05300 2.06549 Alpha virt. eigenvalues -- 2.07951 2.13583 2.25466 2.28277 2.30926 Alpha virt. eigenvalues -- 2.39433 2.40657 2.42159 2.59558 2.64335 Alpha virt. eigenvalues -- 2.67259 2.77702 2.77918 2.79214 2.81676 Alpha virt. eigenvalues -- 2.84187 3.19006 3.41298 3.53934 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.105894 2 C -0.092387 3 C -0.165158 4 C -0.132498 5 C -0.194012 6 C 0.272842 7 C 0.693756 8 O -0.504450 9 O -0.486391 10 O -0.511204 11 H 0.174243 12 H 0.177247 13 H 0.143670 14 H 0.171870 15 H 0.272880 16 H 0.285484 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068349 2 C 0.084860 3 C -0.021488 4 C 0.039372 5 C -0.194012 6 C 0.272842 7 C 0.693756 8 O -0.231569 9 O -0.200907 10 O -0.511204 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1601.0056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5819 Y= -2.6954 Z= -0.0047 Tot= 3.1254 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H6O3\MILO\03-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_hydroxybenzoic_acid_3 456\\0,1\C,0,0.0277924198,-1.1839257323,0.0719679366\C,0,0.0481542135, 1.2319298184,-0.0763270445\C,0,1.4181440967,-1.1964450702,0.035901632\ C,0,1.4341409482,1.2291385023,-0.1128794748\C,0,-0.6717711277,0.029330 4297,0.016031075\C,0,2.1244358606,0.0100066853,-0.0566878314\C,0,-2.14 85921172,0.0978034653,0.0503786869\O,0,3.4853646031,0.0614905783,-0.09 58951354\O,0,-2.7386892472,-1.1278745265,0.1453719397\O,0,-2.805860544 1,1.1196979591,0.0011559097\H,0,-0.5194082424,-2.1170357483,0.14314270 03\H,0,-0.5045352075,2.1644117753,-0.1190464399\H,0,1.9574705002,-2.14 04760698,0.0793267233\H,0,2.0017362294,2.1508822209,-0.1844675803\H,0, 3.8412925483,-0.8395584872,-0.0496539525\H,0,-3.6969000856,-0.95176436 93,0.1553269578\\Version=IA64L-G03RevC.02\State=1-A\HF=-492.7956493\RM SD=7.556e-09\Dipole=0.6284165,-1.0558437,0.0472627\PG=C01 [X(C7H6O3)]\ \@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:08:20 2006.