Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-442.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 443. 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 22-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) --------------------------------- ----------- uracil_3272 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.1604 -2.5355 0. O -2.2901 1.1182 0. N -1.0873 -0.7144 0. N 1.1804 -0.5913 0. C 0.0836 -1.3175 0. C -1.1828 0.6004 0. C 1.1373 0.7236 0. C -0.0482 1.3708 0. H -1.8677 -1.2314 0. H 2.0125 -1.0189 0. H 1.9891 1.232 0. H -0.0872 2.3639 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2204 estimate D2E/DX2 ! ! R2 R(2,6) 1.2224 estimate D2E/DX2 ! ! R3 R(3,5) 1.3171 estimate D2E/DX2 ! ! R4 R(3,6) 1.3183 estimate D2E/DX2 ! ! R5 R(3,9) 0.9361 estimate D2E/DX2 ! ! R6 R(4,5) 1.3154 estimate D2E/DX2 ! ! R7 R(4,7) 1.3156 estimate D2E/DX2 ! ! R8 R(4,10) 0.9355 estimate D2E/DX2 ! ! R9 R(6,8) 1.3714 estimate D2E/DX2 ! ! R10 R(7,8) 1.3507 estimate D2E/DX2 ! ! R11 R(7,11) 0.992 estimate D2E/DX2 ! ! R12 R(8,12) 0.9939 estimate D2E/DX2 ! ! A1 A(5,3,6) 121.4062 estimate D2E/DX2 ! ! A2 A(5,3,9) 119.2245 estimate D2E/DX2 ! ! A3 A(6,3,9) 119.3693 estimate D2E/DX2 ! ! A4 A(5,4,7) 121.6315 estimate D2E/DX2 ! ! A5 A(5,4,10) 119.2934 estimate D2E/DX2 ! ! A6 A(7,4,10) 119.0751 estimate D2E/DX2 ! ! A7 A(1,5,3) 120.8598 estimate D2E/DX2 ! ! A8 A(1,5,4) 119.9009 estimate D2E/DX2 ! ! A9 A(3,5,4) 119.2393 estimate D2E/DX2 ! ! A10 A(2,6,3) 119.2163 estimate D2E/DX2 ! ! A11 A(2,6,8) 120.7614 estimate D2E/DX2 ! ! A12 A(3,6,8) 120.0224 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.5088 estimate D2E/DX2 ! ! A14 A(4,7,11) 118.9536 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.5375 estimate D2E/DX2 ! ! A16 A(6,8,7) 117.1918 estimate D2E/DX2 ! ! A17 A(6,8,12) 121.9278 estimate D2E/DX2 ! ! A18 A(7,8,12) 120.8804 estimate D2E/DX2 ! ! D1 D(6,3,5,1) 180.0 estimate D2E/DX2 ! ! D2 D(6,3,5,4) 0.0 estimate D2E/DX2 ! ! D3 D(9,3,5,1) 0.0 estimate D2E/DX2 ! ! D4 D(9,3,5,4) 180.0 estimate D2E/DX2 ! ! D5 D(5,3,6,2) 180.0 estimate D2E/DX2 ! ! D6 D(5,3,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(9,3,6,2) 0.0 estimate D2E/DX2 ! ! D8 D(9,3,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D10 D(7,4,5,3) 0.0 estimate D2E/DX2 ! ! D11 D(10,4,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(10,4,5,3) 180.0 estimate D2E/DX2 ! ! D13 D(5,4,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(5,4,7,11) 180.0 estimate D2E/DX2 ! ! D15 D(10,4,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(10,4,7,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,6,8,7) 180.0 estimate D2E/DX2 ! ! D18 D(2,6,8,12) 0.0 estimate D2E/DX2 ! ! D19 D(3,6,8,7) 0.0 estimate D2E/DX2 ! ! D20 D(3,6,8,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,7,8,6) 0.0 estimate D2E/DX2 ! ! D22 D(4,7,8,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,7,8,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,7,8,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.399372 0.000000 3 N 2.207524 2.192065 0.000000 4 N 2.195521 3.868690 2.271039 0.000000 5 C 1.220419 3.401042 1.317094 1.315423 0.000000 6 C 3.411459 1.222387 1.318264 2.646670 2.298284 7 C 3.402362 3.450041 2.648903 1.315606 2.297036 8 C 3.911866 2.256086 2.329761 2.315015 2.691529 9 H 2.411196 2.387267 0.936116 3.114585 1.953199 10 H 2.393815 4.804119 3.114720 0.935538 1.951875 11 H 4.187863 4.280713 3.640427 1.994597 3.182904 12 H 4.905652 2.530719 3.236685 3.215590 3.685360 6 7 8 9 10 6 C 0.000000 7 C 2.323369 0.000000 8 C 1.371435 1.350658 0.000000 9 H 1.955653 3.584976 3.175220 0.000000 10 H 3.582189 1.949944 3.155495 3.886014 0.000000 11 H 3.234172 0.991985 2.042023 4.576379 2.251022 12 H 2.076119 2.046945 0.993865 4.012027 3.981467 11 12 11 H 0.000000 12 H 2.364787 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.205772 0.902875 0.000000 2 8 0 2.191628 1.034604 0.000000 3 7 0 0.000000 0.990809 0.000000 4 7 0 -1.101934 -0.994981 -0.000000 5 6 0 -1.133506 0.320063 0.000000 6 6 0 1.164183 0.372345 0.000000 7 6 0 0.034463 -1.657871 -0.000000 8 6 0 1.213079 -0.998218 -0.000000 9 1 0 -0.022711 1.926649 0.000000 10 1 0 -1.906619 -1.472174 -0.000000 11 1 0 0.011914 -2.649599 -0.000000 12 1 0 2.074791 -1.493416 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1940821 2.2045498 1.4450062 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 370.9193035413 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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") 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') 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) = -414.757144640 A.U. after 15 cycles Convg = 0.5460D-08 -V/T = 2.0049 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11519 -19.10266 -14.41050 -14.38807 -10.33114 Alpha occ. eigenvalues -- -10.28449 -10.26139 -10.19009 -1.11018 -1.04332 Alpha occ. eigenvalues -- -1.00486 -0.96019 -0.81826 -0.73621 -0.68856 Alpha occ. eigenvalues -- -0.63683 -0.59606 -0.56973 -0.51219 -0.48171 Alpha occ. eigenvalues -- -0.46647 -0.42450 -0.41597 -0.40039 -0.37852 Alpha occ. eigenvalues -- -0.28022 -0.28017 -0.24813 -0.24719 Alpha virt. eigenvalues -- -0.04221 0.02154 0.06749 0.11968 0.13191 Alpha virt. eigenvalues -- 0.14300 0.18075 0.23349 0.26053 0.26172 Alpha virt. eigenvalues -- 0.27104 0.33199 0.36134 0.40329 0.46686 Alpha virt. eigenvalues -- 0.50488 0.52733 0.55707 0.56056 0.57567 Alpha virt. eigenvalues -- 0.58195 0.59459 0.62569 0.65562 0.67403 Alpha virt. eigenvalues -- 0.70258 0.72465 0.78404 0.81221 0.84569 Alpha virt. eigenvalues -- 0.84959 0.86076 0.87362 0.90412 0.91997 Alpha virt. eigenvalues -- 0.93659 0.99245 0.99493 1.03189 1.05344 Alpha virt. eigenvalues -- 1.06067 1.12831 1.13685 1.18079 1.22577 Alpha virt. eigenvalues -- 1.31294 1.31645 1.37902 1.40790 1.42211 Alpha virt. eigenvalues -- 1.42506 1.43717 1.46435 1.48106 1.57708 Alpha virt. eigenvalues -- 1.61097 1.77180 1.81016 1.81055 1.82680 Alpha virt. eigenvalues -- 1.85716 1.88942 1.91931 1.95240 2.00048 Alpha virt. eigenvalues -- 2.01998 2.04530 2.06511 2.14979 2.19735 Alpha virt. eigenvalues -- 2.21339 2.24252 2.31070 2.32405 2.35566 Alpha virt. eigenvalues -- 2.39054 2.44549 2.57329 2.58939 2.66898 Alpha virt. eigenvalues -- 2.69609 2.70067 2.75622 2.77144 2.82378 Alpha virt. eigenvalues -- 2.87130 2.96645 3.00585 3.18976 3.28552 Alpha virt. eigenvalues -- 3.63327 3.96707 3.99652 4.08059 4.16541 Alpha virt. eigenvalues -- 4.30740 4.40284 4.59396 4.70467 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.529948 2 O -0.537832 3 N -0.608745 4 N -0.579057 5 C 0.730953 6 C 0.612130 7 C 0.116232 8 C -0.225779 9 H 0.349352 10 H 0.349762 11 H 0.171451 12 H 0.151482 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.529948 2 O -0.537832 3 N -0.259393 4 N -0.229295 5 C 0.730953 6 C 0.612130 7 C 0.287683 8 C -0.074298 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 768.5069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3485 Y= -4.3418 Z= -0.0000 Tot= 4.5464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.087935167 RMS 0.034172609 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02570 0.02633 0.02640 0.02772 0.02777 Eigenvalues --- 0.02781 0.02799 0.02801 0.02809 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23477 Eigenvalues --- 0.23499 0.25000 0.25000 0.47984 0.48783 Eigenvalues --- 0.49126 0.51492 0.57549 0.60193 0.60945 Eigenvalues --- 0.61086 0.62616 0.62951 0.94333 0.95198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.992D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.986D-01. Angle between NR and scaled steps= 10.07 degrees. Angle between quadratic step and forces= 9.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05627476 RMS(Int)= 0.00055734 Iteration 2 RMS(Cart)= 0.00062121 RMS(Int)= 0.00012239 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30626 0.02403 0.00000 0.01921 0.01921 2.32547 R2 2.30998 0.03100 0.00000 0.02496 0.02496 2.33494 R3 2.48895 0.07044 0.00000 0.07836 0.07857 2.56751 R4 2.49116 0.08794 0.00000 0.09640 0.09658 2.58774 R5 1.76900 0.08619 0.00000 0.09492 0.09492 1.86392 R6 2.48579 0.07613 0.00000 0.08310 0.08312 2.56891 R7 2.48614 0.07148 0.00000 0.07598 0.07581 2.56194 R8 1.76791 0.08505 0.00000 0.09353 0.09353 1.86144 R9 2.59164 0.07602 0.00000 0.09301 0.09298 2.68462 R10 2.55237 0.01571 0.00000 0.01612 0.01591 2.56829 R11 1.87458 0.08538 0.00000 0.10810 0.10810 1.98268 R12 1.87813 0.07867 0.00000 0.10003 0.10003 1.97817 A1 2.11894 0.02180 0.00000 0.04668 0.04705 2.16599 A2 2.08086 -0.01228 0.00000 -0.02635 -0.02654 2.05432 A3 2.08339 -0.00952 0.00000 -0.02032 -0.02051 2.06288 A4 2.12287 0.00997 0.00000 0.01873 0.01859 2.14146 A5 2.08206 -0.01461 0.00000 -0.03035 -0.03028 2.05179 A6 2.07825 0.00464 0.00000 0.01162 0.01169 2.08994 A7 2.10940 0.01674 0.00000 0.02814 0.02802 2.13742 A8 2.09267 0.01315 0.00000 0.02160 0.02148 2.11415 A9 2.08112 -0.02989 0.00000 -0.04974 -0.04950 2.03161 A10 2.08072 0.00709 0.00000 0.01349 0.01341 2.09413 A11 2.10768 0.01652 0.00000 0.03067 0.03059 2.13828 A12 2.09479 -0.02361 0.00000 -0.04416 -0.04400 2.05078 A13 2.10328 0.00810 0.00000 0.00920 0.00883 2.11210 A14 2.07613 -0.00933 0.00000 -0.01611 -0.01592 2.06021 A15 2.10378 0.00123 0.00000 0.00691 0.00710 2.11088 A16 2.04538 0.01363 0.00000 0.01929 0.01905 2.06443 A17 2.12804 -0.01160 0.00000 -0.02007 -0.01995 2.10809 A18 2.10976 -0.00203 0.00000 0.00078 0.00090 2.11066 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.087935 0.002500 NO RMS Force 0.034173 0.001667 NO Maximum Displacement 0.164502 0.010000 NO RMS Displacement 0.056100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.527292 0.000000 3 N 2.270530 2.256786 0.000000 4 N 2.256570 3.967090 2.310112 0.000000 5 C 1.230586 3.517698 1.358669 1.359410 0.000000 6 C 3.533502 1.235597 1.369372 2.732215 2.409860 7 C 3.500946 3.529606 2.697000 1.355722 2.382664 8 C 4.020825 2.330650 2.385377 2.363012 2.790407 9 H 2.483276 2.461109 0.986345 3.199459 2.016160 10 H 2.457968 4.951905 3.197196 0.985030 2.014281 11 H 4.323098 4.415518 3.745125 2.067885 3.310347 12 H 5.067533 2.624427 3.342198 3.313690 3.837178 6 7 8 9 10 6 C 0.000000 7 C 2.386422 0.000000 8 C 1.420639 1.359079 0.000000 9 H 2.030847 3.683334 3.277416 0.000000 10 H 3.717205 2.033072 3.249005 4.007478 0.000000 11 H 3.352620 1.049188 2.101030 4.731309 2.338737 12 H 2.153200 2.098922 1.046801 4.159328 4.119872 11 12 11 H 0.000000 12 H 2.436656 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.269481 0.933824 -0.000000 2 8 0 2.256146 1.056600 0.000000 3 7 0 -0.000000 1.002854 -0.000000 4 7 0 -1.128345 -1.012947 -0.000000 5 6 0 -1.188849 0.345116 -0.000000 6 6 0 1.220723 0.382360 0.000000 7 6 0 0.044021 -1.693786 0.000000 8 6 0 1.234533 -1.038212 0.000000 9 1 0 -0.021518 1.988964 -0.000000 10 1 0 -1.980461 -1.507093 -0.000000 11 1 0 0.005499 -2.742267 0.000000 12 1 0 2.139001 -1.565212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9842447 2.0754832 1.3646212 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 360.7327862233 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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') 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') 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) = -414.805649965 A.U. after 14 cycles Convg = 0.7104D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030566670 RMS 0.011673388 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02570 0.02634 0.02641 0.02771 0.02777 Eigenvalues --- 0.02780 0.02799 0.02801 0.02809 0.15954 Eigenvalues --- 0.16000 0.16000 0.16015 0.22000 0.23350 Eigenvalues --- 0.23539 0.24968 0.25003 0.48245 0.48871 Eigenvalues --- 0.49570 0.51333 0.57555 0.59807 0.60995 Eigenvalues --- 0.61692 0.62139 0.63172 0.94766 0.99130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50178 -0.50178 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02909428 RMS(Int)= 0.00056059 Iteration 2 RMS(Cart)= 0.00069989 RMS(Int)= 0.00017761 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017761 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32547 -0.00828 0.00964 -0.02527 -0.01563 2.30984 R2 2.33494 -0.00736 0.01253 -0.02762 -0.01509 2.31985 R3 2.56751 0.02308 0.03942 0.00112 0.04082 2.60833 R4 2.58774 0.03057 0.04846 0.00544 0.05420 2.64193 R5 1.86392 0.02522 0.04763 -0.00654 0.04108 1.90501 R6 2.56891 0.02668 0.04171 0.00500 0.04668 2.61559 R7 2.56194 0.02159 0.03804 -0.00391 0.03385 2.59579 R8 1.86144 0.02433 0.04693 -0.00783 0.03910 1.90054 R9 2.68462 0.02726 0.04666 0.00765 0.05432 2.73893 R10 2.56829 -0.00213 0.00798 -0.02019 -0.01248 2.55581 R11 1.98268 0.02749 0.05424 -0.00058 0.05367 2.03634 R12 1.97817 0.02604 0.05019 0.00163 0.05183 2.02999 A1 2.16599 0.01298 0.02361 0.04020 0.06435 2.23033 A2 2.05432 -0.00713 -0.01332 -0.02182 -0.03541 2.01891 A3 2.06288 -0.00585 -0.01029 -0.01838 -0.02894 2.03394 A4 2.14146 0.00471 0.00933 0.00781 0.01685 2.15830 A5 2.05179 -0.00829 -0.01519 -0.02999 -0.04503 2.00675 A6 2.08994 0.00359 0.00587 0.02218 0.02819 2.11813 A7 2.13742 0.00796 0.01406 0.01500 0.02893 2.16636 A8 2.11415 0.00684 0.01078 0.01533 0.02598 2.14012 A9 2.03161 -0.01480 -0.02484 -0.03034 -0.05491 1.97670 A10 2.09413 0.00237 0.00673 0.00072 0.00729 2.10142 A11 2.13828 0.01132 0.01535 0.03596 0.05115 2.18943 A12 2.05078 -0.01369 -0.02208 -0.03668 -0.05844 1.99234 A13 2.11210 0.00367 0.00443 0.00357 0.00744 2.11954 A14 2.06021 -0.00670 -0.00799 -0.03120 -0.03892 2.02129 A15 2.11088 0.00304 0.00356 0.02764 0.03147 2.14235 A16 2.06443 0.00714 0.00956 0.01543 0.02472 2.08915 A17 2.10809 -0.00740 -0.01001 -0.02896 -0.03883 2.06926 A18 2.11066 0.00026 0.00045 0.01352 0.01411 2.12478 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.030567 0.002500 NO RMS Force 0.011673 0.001667 NO Maximum Displacement 0.081787 0.010000 NO RMS Displacement 0.028947 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.580090 0.000000 3 N 2.300450 2.280060 0.000000 4 N 2.287757 4.014018 2.308593 0.000000 5 C 1.222317 3.581816 1.380271 1.384111 0.000000 6 C 3.608627 1.227610 1.398052 2.788441 2.494901 7 C 3.547656 3.570286 2.693394 1.373634 2.431115 8 C 4.068489 2.381471 2.390286 2.377853 2.846303 9 H 2.504862 2.474664 1.008086 3.215539 2.031530 10 H 2.470529 5.018698 3.208085 1.005721 2.025558 11 H 4.369763 4.500096 3.767819 2.082563 3.363861 12 H 5.142714 2.675455 3.369107 3.359751 3.920521 6 7 8 9 10 6 C 0.000000 7 C 2.423283 0.000000 8 C 1.449381 1.352474 0.000000 9 H 2.056716 3.701474 3.302828 0.000000 10 H 3.793833 2.082363 3.289980 4.029261 0.000000 11 H 3.424833 1.077587 2.137081 4.775546 2.368833 12 H 2.177925 2.124096 1.074226 4.202348 4.194262 11 12 11 H 0.000000 12 H 2.500519 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.300091 0.944652 0.000000 2 8 0 2.277774 1.087380 -0.000000 3 7 0 -0.000000 0.985304 0.000000 4 7 0 -1.135700 -1.024618 0.000000 5 6 0 -1.228652 0.356368 0.000000 6 6 0 1.265992 0.392166 -0.000000 7 6 0 0.056163 -1.707505 -0.000000 8 6 0 1.241932 -1.057016 -0.000000 9 1 0 -0.025197 1.993075 0.000000 10 1 0 -2.016773 -1.509578 0.000000 11 1 0 -0.018993 -2.782467 -0.000000 12 1 0 2.176790 -1.586168 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9001328 2.0166084 1.3292859 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.6581682695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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") 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') 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) = -414.815349901 A.U. after 13 cycles Convg = 0.5891D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008803637 RMS 0.002841971 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02570 0.02635 0.02641 0.02770 0.02777 Eigenvalues --- 0.02780 0.02799 0.02801 0.02809 0.15808 Eigenvalues --- 0.16000 0.16000 0.16064 0.21961 0.22780 Eigenvalues --- 0.23530 0.24922 0.25004 0.42969 0.48523 Eigenvalues --- 0.48974 0.51391 0.56416 0.57658 0.60931 Eigenvalues --- 0.61117 0.62188 0.63376 0.94828 1.01488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.22275 -0.21004 -0.01271 Cosine: 0.984 > 0.840 Length: 0.997 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00710199 RMS(Int)= 0.00004417 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00003627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30984 -0.00624 -0.00324 -0.00641 -0.00965 2.30020 R2 2.31985 -0.00823 -0.00304 -0.00929 -0.01233 2.30752 R3 2.60833 0.00423 0.01009 0.00038 0.01053 2.61886 R4 2.64193 0.00880 0.01330 0.00676 0.02012 2.66206 R5 1.90501 0.00514 0.01036 0.00102 0.01138 1.91639 R6 2.61559 0.00754 0.01145 0.00524 0.01668 2.63227 R7 2.59579 0.00302 0.00850 -0.00210 0.00634 2.60213 R8 1.90054 0.00449 0.00990 0.00003 0.00993 1.91047 R9 2.73893 0.00696 0.01328 0.00493 0.01822 2.75715 R10 2.55581 -0.00100 -0.00258 -0.00197 -0.00460 2.55120 R11 2.03634 0.00499 0.01333 -0.00007 0.01326 2.04961 R12 2.02999 0.00502 0.01282 0.00071 0.01353 2.04352 A1 2.23033 0.00080 0.01493 -0.00642 0.00862 2.23895 A2 2.01891 -0.00025 -0.00822 0.00521 -0.00307 2.01585 A3 2.03394 -0.00055 -0.00671 0.00121 -0.00555 2.02839 A4 2.15830 0.00041 0.00399 -0.00320 0.00072 2.15902 A5 2.00675 -0.00040 -0.01042 0.00805 -0.00233 2.00443 A6 2.11813 -0.00001 0.00643 -0.00485 0.00161 2.11974 A7 2.16636 0.00093 0.00680 -0.00275 0.00403 2.17039 A8 2.14012 0.00079 0.00606 -0.00245 0.00359 2.14371 A9 1.97670 -0.00172 -0.01286 0.00520 -0.00762 1.96909 A10 2.10142 0.00024 0.00179 -0.00149 0.00027 2.10168 A11 2.18943 0.00195 0.01178 -0.00062 0.01112 2.20055 A12 1.99234 -0.00219 -0.01358 0.00211 -0.01139 1.98095 A13 2.11954 0.00155 0.00177 0.00347 0.00513 2.12467 A14 2.02129 -0.00155 -0.00887 -0.00124 -0.01006 2.01124 A15 2.14235 -0.00000 0.00710 -0.00223 0.00492 2.14727 A16 2.08915 0.00115 0.00575 -0.00116 0.00454 2.09369 A17 2.06926 -0.00117 -0.00890 0.00110 -0.00779 2.06147 A18 2.12478 0.00002 0.00316 0.00006 0.00324 2.12802 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008804 0.002500 NO RMS Force 0.002842 0.001667 NO Maximum Displacement 0.020990 0.010000 NO RMS Displacement 0.007090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.587162 0.000000 3 N 2.303468 2.284141 0.000000 4 N 2.293487 4.023258 2.314778 0.000000 5 C 1.217211 3.592970 1.385840 1.392937 0.000000 6 C 3.623628 1.221084 1.408700 2.804484 2.514747 7 C 3.554793 3.575816 2.697712 1.376990 2.442328 8 C 4.077086 2.391298 2.398397 2.382083 2.860030 9 H 2.510895 2.479099 1.014109 3.227811 2.039369 10 H 2.479791 5.033202 3.219319 1.010977 2.036108 11 H 4.377675 4.515735 3.778534 2.084690 3.376897 12 H 5.158470 2.687948 3.383117 3.371335 3.941394 6 7 8 9 10 6 C 0.000000 7 C 2.432835 0.000000 8 C 1.459021 1.350038 0.000000 9 H 2.067635 3.711819 3.316454 0.000000 10 H 3.815166 2.090680 3.298309 4.046253 0.000000 11 H 3.442628 1.084604 2.143648 4.792272 2.369886 12 H 2.187485 2.129809 1.081385 4.220916 4.209222 11 12 11 H 0.000000 12 H 2.513112 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.303146 0.948572 0.000000 2 8 0 2.281866 1.088995 0.000000 3 7 0 -0.000000 0.987079 0.000000 4 7 0 -1.139509 -1.027795 -0.000000 5 6 0 -1.236734 0.361745 0.000000 6 6 0 1.277805 0.394078 0.000000 7 6 0 0.056587 -1.710039 -0.000000 8 6 0 1.242291 -1.064511 -0.000000 9 1 0 -0.023417 2.000917 0.000000 10 1 0 -2.025030 -1.515574 -0.000000 11 1 0 -0.027845 -2.791353 -0.000000 12 1 0 2.183401 -1.597149 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8757321 2.0061133 1.3218909 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.7336515651 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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") 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') 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) = -414.815917025 A.U. after 12 cycles Convg = 0.5968D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002577179 RMS 0.000513434 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 5.22D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02570 0.02636 0.02641 0.02770 0.02777 Eigenvalues --- 0.02780 0.02799 0.02801 0.02809 0.15862 Eigenvalues --- 0.16000 0.16014 0.16135 0.21574 0.22490 Eigenvalues --- 0.23480 0.24918 0.25030 0.39595 0.48667 Eigenvalues --- 0.48968 0.51348 0.55482 0.57914 0.60953 Eigenvalues --- 0.61130 0.62441 0.64492 0.94771 0.98707 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20649 -0.21446 0.00267 0.00529 Cosine: 0.997 > 0.710 Length: 1.080 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00143176 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30020 -0.00060 -0.00197 0.00068 -0.00129 2.29890 R2 2.30752 -0.00173 -0.00256 -0.00029 -0.00285 2.30467 R3 2.61886 -0.00015 0.00143 -0.00084 0.00059 2.61944 R4 2.66206 0.00258 0.00321 0.00320 0.00641 2.66846 R5 1.91639 -0.00013 0.00152 -0.00103 0.00049 1.91688 R6 2.63227 0.00147 0.00263 0.00113 0.00376 2.63603 R7 2.60213 -0.00037 0.00064 -0.00104 -0.00039 2.60174 R8 1.91047 -0.00033 0.00124 -0.00123 0.00001 1.91048 R9 2.75715 0.00086 0.00284 0.00038 0.00322 2.76037 R10 2.55120 0.00006 -0.00094 0.00057 -0.00036 2.55084 R11 2.04961 0.00008 0.00174 -0.00070 0.00104 2.05065 R12 2.04352 -0.00000 0.00185 -0.00100 0.00085 2.04437 A1 2.23895 0.00007 0.00102 0.00086 0.00188 2.24082 A2 2.01585 0.00001 -0.00021 -0.00031 -0.00052 2.01533 A3 2.02839 -0.00009 -0.00081 -0.00056 -0.00136 2.02703 A4 2.15902 0.00021 -0.00008 0.00057 0.00048 2.15950 A5 2.00443 0.00006 0.00004 0.00071 0.00075 2.00518 A6 2.11974 -0.00027 0.00005 -0.00128 -0.00124 2.11851 A7 2.17039 0.00036 0.00045 0.00151 0.00197 2.17236 A8 2.14371 -0.00005 0.00042 -0.00046 -0.00004 2.14367 A9 1.96909 -0.00031 -0.00087 -0.00105 -0.00193 1.96716 A10 2.10168 0.00020 -0.00007 0.00076 0.00068 2.10237 A11 2.20055 0.00025 0.00173 -0.00006 0.00166 2.20221 A12 1.98095 -0.00045 -0.00165 -0.00069 -0.00235 1.97860 A13 2.12467 0.00047 0.00095 0.00091 0.00187 2.12655 A14 2.01124 -0.00008 -0.00168 0.00136 -0.00032 2.01091 A15 2.14727 -0.00039 0.00073 -0.00227 -0.00155 2.14573 A16 2.09369 0.00000 0.00064 -0.00060 0.00004 2.09374 A17 2.06147 -0.00005 -0.00119 0.00041 -0.00079 2.06069 A18 2.12802 0.00005 0.00055 0.00019 0.00074 2.12876 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002577 0.002500 NO RMS Force 0.000513 0.001667 YES Maximum Displacement 0.004701 0.010000 YES RMS Displacement 0.001431 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590231 0.000000 3 N 2.304342 2.286318 0.000000 4 N 2.294655 4.024610 2.315214 0.000000 5 C 1.216526 3.595612 1.386150 1.394929 0.000000 6 C 3.628045 1.219578 1.412090 2.807378 2.519225 7 C 3.555726 3.576166 2.697891 1.376781 2.444220 8 C 4.079895 2.392540 2.400795 2.382975 2.863548 9 H 2.512351 2.481171 1.014369 3.228800 2.039530 10 H 2.482049 5.034639 3.220255 1.010985 2.038364 11 H 4.378899 4.516285 3.779253 2.084736 3.379183 12 H 5.161730 2.689828 3.386194 3.372565 3.945365 6 7 8 9 10 6 C 0.000000 7 C 2.434194 0.000000 8 C 1.460725 1.349846 0.000000 9 H 2.070040 3.712259 3.318860 0.000000 10 H 3.818109 2.089794 3.298415 4.048055 0.000000 11 H 3.444102 1.085155 2.143054 4.793267 2.368532 12 H 2.188881 2.130449 1.081835 4.224046 4.209320 11 12 11 H 0.000000 12 H 2.512728 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.304047 0.950696 0.000000 2 8 0 2.284170 1.086652 0.000000 3 7 0 -0.000000 0.987579 0.000000 4 7 0 -1.140634 -1.027159 -0.000000 5 6 0 -1.238147 0.364357 -0.000000 6 6 0 1.280913 0.393223 0.000000 7 6 0 0.055023 -1.709750 -0.000000 8 6 0 1.242009 -1.066983 -0.000000 9 1 0 -0.022100 2.001707 0.000000 10 1 0 -2.025742 -1.515701 -0.000000 11 1 0 -0.030210 -2.791553 -0.000000 12 1 0 2.182708 -1.601261 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8734997 2.0030558 1.3203034 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.5636699105 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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") 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') SCF Done: E(RB+HF-LYP) = -414.815937730 A.U. after 9 cycles Convg = 0.7527D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000758106 RMS 0.000192974 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.05D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02570 0.02636 0.02641 0.02770 0.02777 Eigenvalues --- 0.02780 0.02799 0.02801 0.02809 0.15673 Eigenvalues --- 0.15995 0.16030 0.16050 0.20393 0.22488 Eigenvalues --- 0.23500 0.24837 0.25267 0.36488 0.48590 Eigenvalues --- 0.48958 0.50549 0.53614 0.58329 0.60944 Eigenvalues --- 0.61085 0.61642 0.63399 0.93610 0.97289 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.51015 -0.55582 0.03881 0.00589 0.00098 Cosine: 0.992 > 0.500 Length: 1.260 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00050568 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29890 0.00007 -0.00013 0.00012 -0.00001 2.29889 R2 2.30467 -0.00024 -0.00081 0.00016 -0.00065 2.30402 R3 2.61944 -0.00060 -0.00054 -0.00070 -0.00124 2.61821 R4 2.66846 0.00076 0.00188 0.00080 0.00268 2.67114 R5 1.91688 -0.00033 -0.00064 0.00004 -0.00061 1.91627 R6 2.63603 0.00025 0.00076 0.00031 0.00106 2.63710 R7 2.60174 -0.00054 -0.00080 -0.00050 -0.00130 2.60044 R8 1.91048 -0.00036 -0.00081 0.00008 -0.00073 1.90976 R9 2.76037 -0.00022 0.00035 -0.00045 -0.00011 2.76026 R10 2.55084 0.00017 0.00010 0.00033 0.00043 2.55127 R11 2.05065 -0.00027 -0.00055 0.00003 -0.00052 2.05013 R12 2.04437 -0.00031 -0.00064 -0.00005 -0.00068 2.04369 A1 2.24082 -0.00009 0.00008 -0.00014 -0.00007 2.24076 A2 2.01533 0.00010 0.00015 0.00037 0.00052 2.01585 A3 2.02703 -0.00000 -0.00022 -0.00023 -0.00045 2.02657 A4 2.15950 0.00002 0.00008 -0.00020 -0.00011 2.15939 A5 2.00518 0.00005 0.00083 -0.00023 0.00060 2.00578 A6 2.11851 -0.00006 -0.00091 0.00043 -0.00048 2.11802 A7 2.17236 0.00005 0.00059 -0.00002 0.00057 2.17293 A8 2.14367 -0.00012 -0.00038 -0.00028 -0.00066 2.14301 A9 1.96716 0.00008 -0.00021 0.00030 0.00009 1.96725 A10 2.10237 -0.00015 0.00027 -0.00123 -0.00095 2.10142 A11 2.20221 0.00021 -0.00004 0.00139 0.00135 2.20357 A12 1.97860 -0.00006 -0.00023 -0.00017 -0.00040 1.97820 A13 2.12655 0.00011 0.00066 0.00004 0.00071 2.12726 A14 2.01091 0.00005 0.00058 0.00003 0.00060 2.01152 A15 2.14573 -0.00016 -0.00124 -0.00007 -0.00131 2.14441 A16 2.09374 -0.00005 -0.00037 0.00016 -0.00021 2.09352 A17 2.06069 0.00005 0.00024 0.00000 0.00024 2.06093 A18 2.12876 -0.00000 0.00013 -0.00016 -0.00003 2.12874 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000758 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.001724 0.010000 YES RMS Displacement 0.000506 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2165 -DE/DX = 0.0001 ! ! R2 R(2,6) 1.2196 -DE/DX = -0.0002 ! ! R3 R(3,5) 1.3862 -DE/DX = -0.0006 ! ! R4 R(3,6) 1.4121 -DE/DX = 0.0008 ! ! R5 R(3,9) 1.0144 -DE/DX = -0.0003 ! ! R6 R(4,5) 1.3949 -DE/DX = 0.0003 ! ! R7 R(4,7) 1.3768 -DE/DX = -0.0005 ! ! R8 R(4,10) 1.011 -DE/DX = -0.0004 ! ! R9 R(6,8) 1.4607 -DE/DX = -0.0002 ! ! R10 R(7,8) 1.3498 -DE/DX = 0.0002 ! ! R11 R(7,11) 1.0852 -DE/DX = -0.0003 ! ! R12 R(8,12) 1.0818 -DE/DX = -0.0003 ! ! A1 A(5,3,6) 128.3898 -DE/DX = -0.0001 ! ! A2 A(5,3,9) 115.47 -DE/DX = 0.0001 ! ! A3 A(6,3,9) 116.1402 -DE/DX = 0.0 ! ! A4 A(5,4,7) 123.7303 -DE/DX = 0.0 ! ! A5 A(5,4,10) 114.8883 -DE/DX = 0.0 ! ! A6 A(7,4,10) 121.3814 -DE/DX = -0.0001 ! ! A7 A(1,5,3) 124.4669 -DE/DX = 0.0 ! ! A8 A(1,5,4) 122.8232 -DE/DX = -0.0001 ! ! A9 A(3,5,4) 112.7099 -DE/DX = 0.0001 ! ! A10 A(2,6,3) 120.4569 -DE/DX = -0.0001 ! ! A11 A(2,6,8) 126.1775 -DE/DX = 0.0002 ! ! A12 A(3,6,8) 113.3656 -DE/DX = -0.0001 ! ! A13 A(4,7,8) 121.8422 -DE/DX = 0.0001 ! ! A14 A(4,7,11) 115.2168 -DE/DX = 0.0 ! ! A15 A(8,7,11) 122.941 -DE/DX = -0.0002 ! ! A16 A(6,8,7) 119.9622 -DE/DX = 0.0 ! ! A17 A(6,8,12) 118.0686 -DE/DX = 0.0001 ! ! A18 A(7,8,12) 121.9692 -DE/DX = 0.0 ! ! D1 D(6,3,5,1) 180.0 -DE/DX = 0.0 ! ! D2 D(6,3,5,4) 0.0 -DE/DX = 0.0 ! ! D3 D(9,3,5,1) 0.0 -DE/DX = 0.0 ! ! D4 D(9,3,5,4) 180.0 -DE/DX = 0.0 ! ! D5 D(5,3,6,2) 180.0 -DE/DX = 0.0 ! ! D6 D(5,3,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(9,3,6,2) 0.0 -DE/DX = 0.0 ! ! D8 D(9,3,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D10 D(7,4,5,3) 0.0 -DE/DX = 0.0 ! ! D11 D(10,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(10,4,5,3) 180.0 -DE/DX = 0.0 ! ! D13 D(5,4,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(5,4,7,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,4,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(10,4,7,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,6,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,6,8,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,6,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(3,6,8,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,7,8,6) 0.0 -DE/DX = 0.0 ! ! D22 D(4,7,8,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,7,8,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,7,8,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590231 0.000000 3 N 2.304342 2.286318 0.000000 4 N 2.294655 4.024610 2.315214 0.000000 5 C 1.216526 3.595612 1.386150 1.394929 0.000000 6 C 3.628045 1.219578 1.412090 2.807378 2.519225 7 C 3.555726 3.576166 2.697891 1.376781 2.444220 8 C 4.079895 2.392540 2.400795 2.382975 2.863548 9 H 2.512351 2.481171 1.014369 3.228800 2.039530 10 H 2.482049 5.034639 3.220255 1.010985 2.038364 11 H 4.378899 4.516285 3.779253 2.084736 3.379183 12 H 5.161730 2.689828 3.386194 3.372565 3.945365 6 7 8 9 10 6 C 0.000000 7 C 2.434194 0.000000 8 C 1.460725 1.349846 0.000000 9 H 2.070040 3.712259 3.318860 0.000000 10 H 3.818109 2.089794 3.298415 4.048055 0.000000 11 H 3.444102 1.085155 2.143054 4.793267 2.368532 12 H 2.188881 2.130449 1.081835 4.224046 4.209320 11 12 11 H 0.000000 12 H 2.512728 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.304047 0.950696 -0.000000 2 8 0 2.284170 1.086652 0.000000 3 7 0 0.000000 0.987579 -0.000000 4 7 0 -1.140634 -1.027159 -0.000000 5 6 0 -1.238147 0.364357 -0.000000 6 6 0 1.280913 0.393223 0.000000 7 6 0 0.055023 -1.709750 0.000000 8 6 0 1.242009 -1.066983 0.000000 9 1 0 -0.022100 2.001707 -0.000000 10 1 0 -2.025742 -1.515701 -0.000000 11 1 0 -0.030210 -2.791553 0.000000 12 1 0 2.182708 -1.601261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8734997 2.0030558 1.3203034 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13444 -19.12696 -14.41114 -14.39070 -10.34398 Alpha occ. eigenvalues -- -10.30845 -10.27489 -10.20948 -1.07882 -1.04333 Alpha occ. eigenvalues -- -0.98251 -0.92867 -0.80202 -0.69367 -0.66555 Alpha occ. eigenvalues -- -0.60177 -0.55953 -0.52566 -0.48007 -0.47485 Alpha occ. eigenvalues -- -0.45231 -0.42459 -0.41791 -0.40434 -0.36982 Alpha occ. eigenvalues -- -0.29649 -0.28604 -0.26443 -0.25267 Alpha virt. eigenvalues -- -0.04285 0.01000 0.05056 0.10176 0.11193 Alpha virt. eigenvalues -- 0.12022 0.15106 0.19477 0.20775 0.25236 Alpha virt. eigenvalues -- 0.26334 0.31607 0.33752 0.37979 0.46092 Alpha virt. eigenvalues -- 0.47802 0.49265 0.51666 0.56594 0.56902 Alpha virt. eigenvalues -- 0.58021 0.58329 0.62528 0.63940 0.65167 Alpha virt. eigenvalues -- 0.67916 0.73194 0.76850 0.80073 0.80633 Alpha virt. eigenvalues -- 0.81974 0.82751 0.84190 0.86104 0.88330 Alpha virt. eigenvalues -- 0.92394 0.98233 1.01031 1.01812 1.03199 Alpha virt. eigenvalues -- 1.05723 1.09194 1.11564 1.18933 1.19877 Alpha virt. eigenvalues -- 1.29831 1.33887 1.33948 1.38451 1.41944 Alpha virt. eigenvalues -- 1.42664 1.44426 1.45002 1.45080 1.54719 Alpha virt. eigenvalues -- 1.61180 1.73610 1.76595 1.78673 1.80008 Alpha virt. eigenvalues -- 1.81647 1.82567 1.84885 1.89962 1.95130 Alpha virt. eigenvalues -- 1.96167 1.97499 1.99088 2.04770 2.12910 Alpha virt. eigenvalues -- 2.16039 2.16469 2.19795 2.26379 2.29574 Alpha virt. eigenvalues -- 2.30034 2.37450 2.54210 2.59306 2.60135 Alpha virt. eigenvalues -- 2.62611 2.63122 2.65855 2.71439 2.77156 Alpha virt. eigenvalues -- 2.80054 2.95528 2.97702 2.98412 3.20212 Alpha virt. eigenvalues -- 3.37193 3.90063 3.94950 3.97916 4.13372 Alpha virt. eigenvalues -- 4.17398 4.36150 4.56753 4.64596 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.496261 2 O -0.499520 3 N -0.687537 4 N -0.639009 5 C 0.766954 6 C 0.624384 7 C 0.114405 8 C -0.244925 9 H 0.357216 10 H 0.357174 11 H 0.180489 12 H 0.166630 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.496261 2 O -0.499520 3 N -0.330321 4 N -0.281835 5 C 0.766954 6 C 0.624384 7 C 0.294893 8 C -0.078294 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 831.9784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1765 Y= -4.0974 Z= -0.0000 Tot= 4.2629 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H4N2O2\MILO\22-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\uracil_3272\\0,1\O,0.4368899947,-2.4 538909358,0.\O,-2.1441594737,1.3419493864,0.\N,-0.8327569253,-0.530875 6115,0.\N,1.479281956,-0.4096652648,0.\C,0.3583313244,-1.2399039424,0. \C,-1.0201352541,0.8687268699,0.\C,1.4121357061,0.9654773779,0.\C,0.23 20681101,1.6208590396,0.\H,-1.6760205765,-1.0946579559,0.\H,2.36702780 79,-0.8933984016,0.\H,2.3701617687,1.4751314197,0.\H,0.1769122981,2.70 12873973,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-414.8159377\RMSD= 7.527e-09\RMSF=4.035e-04\Dipole=1.6081259,0.4762606,0.\PG=CS [SG(C4H4N 2O2)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 1 minutes 11.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:20:25 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-442.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1106. 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 22-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 ------------------------------------------------- ----------- uracil_3272 ----------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,0.4368899947,-2.4538909358,0. O,0,-2.1441594737,1.3419493864,0. N,0,-0.8327569253,-0.5308756115,0. N,0,1.479281956,-0.4096652648,0. C,0,0.3583313244,-1.2399039424,0. C,0,-1.0201352541,0.8687268699,0. C,0,1.4121357061,0.9654773779,0. C,0,0.2320681101,1.6208590396,0. H,0,-1.6760205765,-1.0946579559,0. H,0,2.3670278079,-0.8933984016,0. H,0,2.3701617687,1.4751314197,0. H,0,0.1769122981,2.7012873973,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.590231 0.000000 3 N 2.304342 2.286318 0.000000 4 N 2.294655 4.024610 2.315214 0.000000 5 C 1.216526 3.595612 1.386150 1.394929 0.000000 6 C 3.628045 1.219578 1.412090 2.807378 2.519225 7 C 3.555726 3.576166 2.697891 1.376781 2.444220 8 C 4.079895 2.392540 2.400795 2.382975 2.863548 9 H 2.512351 2.481171 1.014369 3.228800 2.039530 10 H 2.482049 5.034639 3.220255 1.010985 2.038364 11 H 4.378899 4.516285 3.779253 2.084736 3.379183 12 H 5.161730 2.689828 3.386194 3.372565 3.945365 6 7 8 9 10 6 C 0.000000 7 C 2.434194 0.000000 8 C 1.460725 1.349846 0.000000 9 H 2.070040 3.712259 3.318860 0.000000 10 H 3.818109 2.089794 3.298415 4.048055 0.000000 11 H 3.444102 1.085155 2.143054 4.793267 2.368532 12 H 2.188881 2.130449 1.081835 4.224046 4.209320 11 12 11 H 0.000000 12 H 2.512728 0.000000 Framework group CS[SG(C4H4N2O2)] Deg. of freedom 21 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.304047 0.950696 -0.000000 2 8 0 2.284170 1.086652 -0.000000 3 7 0 0.000000 0.987579 -0.000000 4 7 0 -1.140634 -1.027159 0.000000 5 6 0 -1.238147 0.364357 -0.000000 6 6 0 1.280913 0.393223 0.000000 7 6 0 0.055023 -1.709750 0.000000 8 6 0 1.242009 -1.066983 0.000000 9 1 0 -0.022100 2.001707 -0.000000 10 1 0 -2.025742 -1.515701 0.000000 11 1 0 -0.030210 -2.791553 0.000000 12 1 0 2.182708 -1.601261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8734997 2.0030558 1.3203034 92 basis functions, 144 primitive gaussians, 92 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.5636699105 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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") 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') SCF Done: E(RPBE+HF-PBE) = -412.096509441 A.U. after 13 cycles Convg = 0.3261D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 92 NOA= 29 NOB= 29 NVA= 63 NVB= 63 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 O Isotropic = 26.0675 Anisotropy = 429.4184 XX= -139.9714 YX= 37.9679 ZX= -0.0000 XY= 33.3256 YY= -94.1725 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 312.3465 Eigenvalues: -159.4403 -74.7036 312.3465 2 O Isotropic = -71.4016 Anisotropy = 608.7759 XX= -337.2130 YX= -116.7525 ZX= -0.0000 XY= -85.2798 YY= -211.4409 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 334.4490 Eigenvalues: -393.3182 -155.3357 334.4490 3 N Isotropic = 129.0051 Anisotropy = 53.4479 XX= 152.3270 YX= -14.0594 ZX= -0.0000 XY= -8.7640 YY= 70.0512 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 164.6370 Eigenvalues: 68.4977 153.8805 164.6370 4 N Isotropic = 155.2797 Anisotropy = 70.1421 XX= 94.0368 YX= -30.1838 ZX= 0.0000 XY= -20.3829 YY= 169.7613 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 202.0411 Eigenvalues: 86.3710 177.4271 202.0411 5 C Isotropic = 76.5051 Anisotropy = 68.5699 XX= 87.9159 YX= -46.6353 ZX= 0.0000 XY= -54.3607 YY= 19.3811 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 122.2184 Eigenvalues: -7.3786 114.6756 122.2184 6 C Isotropic = 65.0574 Anisotropy = 88.5399 XX= 39.3998 YX= 67.0549 ZX= -0.0000 XY= 50.8909 YY= 31.6884 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 124.0840 Eigenvalues: -23.5547 94.6429 124.0840 7 C Isotropic = 83.7494 Anisotropy = 129.7369 XX= 79.9422 YX= 27.3199 ZX= 0.0000 XY= 34.8520 YY= 1.0653 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 170.2407 Eigenvalues: -9.7131 90.7205 170.2407 8 C Isotropic = 113.2421 Anisotropy = 97.4431 XX= 80.7183 YX= 37.3269 ZX= -0.0000 XY= 36.6496 YY= 80.8039 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 178.2042 Eigenvalues: 43.7728 117.7494 178.2042 9 H Isotropic = 25.9527 Anisotropy = 8.6896 XX= 23.9520 YX= -0.6815 ZX= -0.0000 XY= -0.2715 YY= 31.7167 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.1895 Eigenvalues: 22.1895 23.9228 31.7458 10 H Isotropic = 26.4845 Anisotropy = 10.5286 XX= 30.3909 YX= 3.5755 ZX= 0.0000 XY= 5.1774 YY= 27.3502 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.7125 Eigenvalues: 21.7125 24.2375 33.5036 11 H Isotropic = 24.8859 Anisotropy = 2.4765 XX= 26.0384 YX= 0.4212 ZX= -0.0000 XY= -0.9167 YY= 26.4138 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.2055 Eigenvalues: 22.2055 25.9153 26.5369 12 H Isotropic = 26.3807 Anisotropy = 2.6118 XX= 27.9943 YX= -0.1207 ZX= -0.0000 XY= -0.7074 YY= 26.7786 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 24.3693 Eigenvalues: 24.3693 26.6510 28.1219 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10367 -19.09674 -14.39916 -14.37682 -10.33486 Alpha occ. eigenvalues -- -10.29886 -10.26682 -10.19957 -1.12160 -1.09034 Alpha occ. eigenvalues -- -1.02024 -0.95786 -0.83057 -0.71764 -0.68915 Alpha occ. eigenvalues -- -0.61854 -0.58667 -0.53856 -0.50158 -0.48739 Alpha occ. eigenvalues -- -0.45868 -0.43104 -0.42275 -0.42245 -0.38368 Alpha occ. eigenvalues -- -0.30305 -0.28870 -0.26950 -0.25828 Alpha virt. eigenvalues -- -0.03072 0.02595 0.08507 0.13629 0.14114 Alpha virt. eigenvalues -- 0.14949 0.18518 0.21712 0.23165 0.29722 Alpha virt. eigenvalues -- 0.30473 0.36753 0.41810 0.46867 0.52147 Alpha virt. eigenvalues -- 0.66418 0.66622 0.70070 0.72564 0.76090 Alpha virt. eigenvalues -- 0.77205 0.78035 0.79260 0.83560 0.84439 Alpha virt. eigenvalues -- 0.90927 0.99231 1.06923 1.11234 1.12137 Alpha virt. eigenvalues -- 1.13275 1.17999 1.20393 1.25659 1.34970 Alpha virt. eigenvalues -- 1.42030 1.45573 1.56274 1.57787 1.58349 Alpha virt. eigenvalues -- 1.62098 1.63710 1.66099 1.68031 1.77064 Alpha virt. eigenvalues -- 1.83721 1.95152 1.99751 2.06221 2.07937 Alpha virt. eigenvalues -- 2.21995 2.31567 2.42292 2.44183 2.56473 Alpha virt. eigenvalues -- 2.59196 2.66524 2.70367 2.76411 2.79112 Alpha virt. eigenvalues -- 2.87682 3.44691 3.50222 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.503116 2 O -0.502560 3 N -0.756839 4 N -0.738867 5 C 0.931680 6 C 0.681015 7 C 0.209151 8 C -0.278116 9 H 0.289611 10 H 0.283902 11 H 0.202672 12 H 0.181468 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.503116 2 O -0.502560 3 N -0.467228 4 N -0.454966 5 C 0.931680 6 C 0.681015 7 C 0.411823 8 C -0.096648 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 832.0971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2364 Y= -3.9433 Z= 0.0000 Tot= 4.1326 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H4N2O2\MILO\22-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\uracil_3272\\0,1\O,0, 0.4368899947,-2.4538909358,0.\O,0,-2.1441594737,1.3419493864,0.\N,0,-0 .8327569253,-0.5308756115,0.\N,0,1.479281956,-0.4096652648,0.\C,0,0.35 83313244,-1.2399039424,0.\C,0,-1.0201352541,0.8687268699,0.\C,0,1.4121 357061,0.9654773779,0.\C,0,0.2320681101,1.6208590396,0.\H,0,-1.6760205 765,-1.0946579559,0.\H,0,2.3670278079,-0.8933984016,0.\H,0,2.370161768 7,1.4751314197,0.\H,0,0.1769122981,2.7012873973,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-412.0965094\RMSD=3.261e-09\Dipole=1.5696946,0.42 37988,0.\PG=CS [SG(C4H4N2O2)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 15:20:38 2006.