Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5485. 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_Nitrocatechol_5299 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.129 -2.3798 0. O 1.5837 -2.3821 0. O -0.6615 3.3892 0. O -2.3411 2.4209 0. N -1.1715 2.3378 0. C -0.4773 -1.3038 0. C 0.9328 -1.3061 0. C -0.4979 1.1736 0. C -1.1704 -0.0764 0. C 1.6293 -0.0838 0. C 0.9204 1.1311 0. H -2.0102 -2.369 0. H 2.4648 -2.3725 0. H -2.1937 -0.1043 0. H 2.6527 -0.0694 0. H 1.4688 1.9946 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.258 estimate D2E/DX2 ! ! R2 R(1,12) 0.8813 estimate D2E/DX2 ! ! R3 R(2,7) 1.2576 estimate D2E/DX2 ! ! R4 R(2,13) 0.8812 estimate D2E/DX2 ! ! R5 R(3,5) 1.1686 estimate D2E/DX2 ! ! R6 R(4,5) 1.1725 estimate D2E/DX2 ! ! R7 R(5,8) 1.345 estimate D2E/DX2 ! ! R8 R(6,7) 1.4101 estimate D2E/DX2 ! ! R9 R(6,9) 1.4096 estimate D2E/DX2 ! ! R10 R(7,10) 1.4068 estimate D2E/DX2 ! ! R11 R(8,9) 1.4194 estimate D2E/DX2 ! ! R12 R(8,11) 1.4189 estimate D2E/DX2 ! ! R13 R(9,14) 1.0237 estimate D2E/DX2 ! ! R14 R(10,11) 1.4066 estimate D2E/DX2 ! ! R15 R(10,15) 1.0235 estimate D2E/DX2 ! ! R16 R(11,16) 1.0229 estimate D2E/DX2 ! ! A1 A(6,1,12) 120.4998 estimate D2E/DX2 ! ! A2 A(7,2,13) 120.5466 estimate D2E/DX2 ! ! A3 A(3,5,4) 111.8125 estimate D2E/DX2 ! ! A4 A(3,5,8) 124.07 estimate D2E/DX2 ! ! A5 A(4,5,8) 124.1175 estimate D2E/DX2 ! ! A6 A(1,6,7) 121.1085 estimate D2E/DX2 ! ! A7 A(1,6,9) 119.345 estimate D2E/DX2 ! ! A8 A(7,6,9) 119.5464 estimate D2E/DX2 ! ! A9 A(2,7,6) 121.2643 estimate D2E/DX2 ! ! A10 A(2,7,10) 119.1535 estimate D2E/DX2 ! ! A11 A(6,7,10) 119.5822 estimate D2E/DX2 ! ! A12 A(5,8,9) 121.6663 estimate D2E/DX2 ! ! A13 A(5,8,11) 121.7698 estimate D2E/DX2 ! ! A14 A(9,8,11) 116.5639 estimate D2E/DX2 ! ! A15 A(6,9,8) 122.2668 estimate D2E/DX2 ! ! A16 A(6,9,14) 117.8912 estimate D2E/DX2 ! ! A17 A(8,9,14) 119.842 estimate D2E/DX2 ! ! A18 A(7,10,11) 120.0606 estimate D2E/DX2 ! ! A19 A(7,10,15) 120.4818 estimate D2E/DX2 ! ! A20 A(11,10,15) 119.4576 estimate D2E/DX2 ! ! A21 A(8,11,10) 121.9801 estimate D2E/DX2 ! ! A22 A(8,11,16) 120.7028 estimate D2E/DX2 ! ! A23 A(10,11,16) 117.317 estimate D2E/DX2 ! ! D1 D(12,1,6,7) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,6,9) 0.0 estimate D2E/DX2 ! ! D3 D(13,2,7,6) 180.0 estimate D2E/DX2 ! ! D4 D(13,2,7,10) 0.0 estimate D2E/DX2 ! ! D5 D(3,5,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,5,8,11) 0.0 estimate D2E/DX2 ! ! D7 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D9 D(1,6,7,2) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 180.0 estimate D2E/DX2 ! ! D11 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,6,9,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,9,14) 0.0 estimate D2E/DX2 ! ! D15 D(7,6,9,8) 0.0 estimate D2E/DX2 ! ! D16 D(7,6,9,14) 180.0 estimate D2E/DX2 ! ! D17 D(2,7,10,11) 180.0 estimate D2E/DX2 ! ! D18 D(2,7,10,15) 0.0 estimate D2E/DX2 ! ! D19 D(6,7,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(6,7,10,15) 180.0 estimate D2E/DX2 ! ! D21 D(5,8,9,6) 180.0 estimate D2E/DX2 ! ! D22 D(5,8,9,14) 0.0 estimate D2E/DX2 ! ! D23 D(11,8,9,6) 0.0 estimate D2E/DX2 ! ! D24 D(11,8,9,14) 180.0 estimate D2E/DX2 ! ! D25 D(5,8,11,10) 180.0 estimate D2E/DX2 ! ! D26 D(5,8,11,16) 0.0 estimate D2E/DX2 ! ! D27 D(9,8,11,10) 0.0 estimate D2E/DX2 ! ! D28 D(9,8,11,16) 180.0 estimate D2E/DX2 ! ! D29 D(7,10,11,8) 0.0 estimate D2E/DX2 ! ! D30 D(7,10,11,16) 180.0 estimate D2E/DX2 ! ! D31 D(15,10,11,8) 180.0 estimate D2E/DX2 ! ! D32 D(15,10,11,16) 0.0 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 O 0.000000 2 O 2.712701 0.000000 3 O 5.787911 6.192643 0.000000 4 O 4.951354 6.202650 1.938727 0.000000 5 N 4.717791 5.465216 1.168564 1.172548 0.000000 6 C 1.257970 2.326038 4.696614 4.164990 3.707177 7 C 2.324618 1.257556 4.958592 4.960741 4.207860 8 C 3.609008 4.120202 2.221632 2.225566 1.345027 9 C 2.303772 3.591841 3.502765 2.758087 2.414200 10 C 3.588849 2.298752 4.160468 4.694422 3.702516 11 C 4.065275 3.575268 2.757068 3.507273 2.414989 12 H 0.881266 3.593924 5.914039 4.801316 4.780940 13 H 3.593807 0.881152 6.555222 6.787736 5.950597 14 H 2.512267 4.411023 3.814732 2.529498 2.647403 15 H 4.431614 2.547811 4.790181 5.580290 4.518752 16 H 5.087626 4.378208 2.546191 3.833676 2.662512 6 7 8 9 10 6 C 0.000000 7 C 1.410102 0.000000 8 C 2.477486 2.862833 0.000000 9 C 1.409574 2.436311 1.419421 0.000000 10 C 2.434371 1.406815 2.471039 2.799710 0.000000 11 C 2.807544 2.437232 1.418937 2.414436 1.406599 12 H 1.866664 3.129058 3.851891 2.441573 4.297453 13 H 3.130187 1.866610 4.620868 4.299623 2.436433 14 H 2.093998 3.349526 2.123386 1.023680 3.823055 15 H 3.364616 2.118368 3.386935 3.823106 1.023501 16 H 3.829719 3.343937 2.131185 3.354760 2.084588 11 12 13 14 15 11 C 0.000000 12 H 4.564988 0.000000 13 H 3.828888 4.475001 0.000000 14 H 3.350199 2.272122 5.181347 0.000000 15 H 2.107620 5.199115 2.310752 4.846526 0.000000 16 H 1.022925 5.580721 4.479239 4.221290 2.379436 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.593655 -2.264092 0.000000 2 8 0 1.011570 -3.020100 0.000000 3 8 0 0.458509 3.147797 0.000000 4 8 0 -1.424012 2.684355 0.000000 5 7 0 -0.323566 2.279522 0.000000 6 6 0 -0.668625 -1.411561 0.000000 7 6 0 0.685301 -1.805606 0.000000 8 6 0 0.000000 0.973994 0.000000 9 6 0 -0.993362 -0.039904 0.000000 10 6 0 1.694020 -0.824986 0.000000 11 6 0 1.350633 0.539054 0.000000 12 1 0 -2.437150 -2.008851 0.000000 13 1 0 1.860637 -3.255716 0.000000 14 1 0 -1.984113 0.217647 0.000000 15 1 0 2.681116 -1.095533 0.000000 16 1 0 2.117382 1.216158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6197949 0.7393890 0.5766423 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 604.7144188378 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') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -587.085534454 A.U. after 15 cycles Convg = 0.6814D-08 -V/T = 2.0056 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20809 -19.19814 -19.13461 -19.13436 -14.54944 Alpha occ. eigenvalues -- -10.28149 -10.27498 -10.24012 -10.20985 -10.20980 Alpha occ. eigenvalues -- -10.20648 -1.26841 -1.15259 -1.13357 -1.04009 Alpha occ. eigenvalues -- -0.89051 -0.82951 -0.77402 -0.73846 -0.68355 Alpha occ. eigenvalues -- -0.65601 -0.60280 -0.56019 -0.54939 -0.53020 Alpha occ. eigenvalues -- -0.52499 -0.48010 -0.47876 -0.47428 -0.45677 Alpha occ. eigenvalues -- -0.42499 -0.40925 -0.38153 -0.36747 -0.34846 Alpha occ. eigenvalues -- -0.30780 -0.27879 -0.26005 -0.23758 -0.22632 Alpha virt. eigenvalues -- -0.06695 -0.01521 0.04813 0.05919 0.06977 Alpha virt. eigenvalues -- 0.11133 0.16241 0.17005 0.18846 0.23480 Alpha virt. eigenvalues -- 0.23663 0.24419 0.29405 0.31682 0.34735 Alpha virt. eigenvalues -- 0.36185 0.38185 0.43966 0.48125 0.49035 Alpha virt. eigenvalues -- 0.49047 0.50317 0.55972 0.56695 0.57613 Alpha virt. eigenvalues -- 0.58189 0.58958 0.59790 0.62857 0.63717 Alpha virt. eigenvalues -- 0.63949 0.64750 0.72394 0.73429 0.74777 Alpha virt. eigenvalues -- 0.76151 0.79261 0.79348 0.81622 0.85463 Alpha virt. eigenvalues -- 0.87856 0.88878 0.90145 0.90293 0.91502 Alpha virt. eigenvalues -- 0.95475 0.97352 0.98613 0.98783 0.99471 Alpha virt. eigenvalues -- 0.99794 1.01165 1.02725 1.04957 1.06067 Alpha virt. eigenvalues -- 1.08735 1.17394 1.19645 1.22405 1.24160 Alpha virt. eigenvalues -- 1.29180 1.31703 1.32224 1.33934 1.36263 Alpha virt. eigenvalues -- 1.38328 1.39464 1.42407 1.44296 1.45671 Alpha virt. eigenvalues -- 1.48786 1.52209 1.62893 1.65567 1.68664 Alpha virt. eigenvalues -- 1.70052 1.71739 1.74047 1.77005 1.82412 Alpha virt. eigenvalues -- 1.84556 1.85625 1.86233 1.88689 1.90228 Alpha virt. eigenvalues -- 1.93616 1.94417 1.96044 1.98594 2.02043 Alpha virt. eigenvalues -- 2.02848 2.04819 2.06156 2.06319 2.12215 Alpha virt. eigenvalues -- 2.22203 2.22818 2.24855 2.27119 2.28673 Alpha virt. eigenvalues -- 2.38692 2.40189 2.44120 2.47791 2.49092 Alpha virt. eigenvalues -- 2.52451 2.57016 2.63891 2.64811 2.71552 Alpha virt. eigenvalues -- 2.71648 2.73043 2.74869 2.79542 2.80754 Alpha virt. eigenvalues -- 2.85696 2.93642 2.96213 2.99795 3.00657 Alpha virt. eigenvalues -- 3.13109 3.22292 3.37732 3.45457 3.76165 Alpha virt. eigenvalues -- 3.84182 4.04704 4.06808 4.07879 4.12427 Alpha virt. eigenvalues -- 4.23846 4.31441 4.36601 4.60339 4.94560 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.575726 2 O -0.559448 3 O -0.430650 4 O -0.437209 5 N 0.349664 6 C 0.329189 7 C 0.320414 8 C 0.347152 9 C -0.260484 10 C -0.207873 11 C -0.161231 12 H 0.421651 13 H 0.421824 14 H 0.150757 15 H 0.131538 16 H 0.160432 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.154075 2 O -0.137624 3 O -0.430650 4 O -0.437209 5 N 0.349664 6 C 0.329189 7 C 0.320414 8 C 0.347152 9 C -0.109727 10 C -0.076335 11 C -0.000799 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): = 1776.6227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4679 Y= -6.1083 Z= 0.0000 Tot= 6.2822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.157494261 RMS 0.042988071 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 --- 0.01855 0.01894 0.01918 0.01951 0.01980 Eigenvalues --- 0.02000 0.02036 0.02244 0.02277 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22367 0.23472 Eigenvalues --- 0.24605 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.39989 0.40102 0.43005 0.43524 Eigenvalues --- 0.43756 0.43784 0.43875 0.44219 0.44421 Eigenvalues --- 0.56093 0.76543 0.76581 0.80360 0.80506 Eigenvalues --- 1.19921 1.223491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=7.403D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.509D-01. Angle between NR and scaled steps= 18.71 degrees. Angle between quadratic step and forces= 17.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03808390 RMS(Int)= 0.00121701 Iteration 2 RMS(Cart)= 0.00137297 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37722 0.10738 0.00000 0.07927 0.07927 2.45649 R2 1.66535 0.11136 0.00000 0.08460 0.08460 1.74995 R3 2.37644 0.10280 0.00000 0.07581 0.07581 2.45225 R4 1.66514 0.11198 0.00000 0.08504 0.08504 1.75018 R5 2.20827 0.15749 0.00000 0.08876 0.08876 2.29702 R6 2.21580 0.15128 0.00000 0.08644 0.08644 2.30223 R7 2.54173 0.07481 0.00000 0.06728 0.06728 2.60901 R8 2.66471 0.00510 0.00000 0.00549 0.00548 2.67018 R9 2.66371 -0.01014 0.00000 -0.01012 -0.01012 2.65359 R10 2.65850 0.00467 0.00000 0.00492 0.00490 2.66340 R11 2.68232 -0.01375 0.00000 -0.01432 -0.01430 2.66802 R12 2.68140 -0.02016 0.00000 -0.02098 -0.02096 2.66044 R13 1.93448 0.05140 0.00000 0.05199 0.05199 1.98647 R14 2.65809 -0.01626 0.00000 -0.01642 -0.01643 2.64166 R15 1.93414 0.05141 0.00000 0.05200 0.05200 1.98613 R16 1.93305 0.05109 0.00000 0.05162 0.05162 1.98467 A1 2.10312 -0.02054 0.00000 -0.02890 -0.02890 2.07422 A2 2.10393 -0.02098 0.00000 -0.02951 -0.02951 2.07442 A3 1.95150 0.11147 0.00000 0.13917 0.13917 2.09067 A4 2.16543 -0.05404 0.00000 -0.06748 -0.06748 2.09795 A5 2.16626 -0.05742 0.00000 -0.07170 -0.07170 2.09456 A6 2.11374 -0.01587 0.00000 -0.02014 -0.02013 2.09361 A7 2.08296 0.02149 0.00000 0.02651 0.02651 2.10948 A8 2.08648 -0.00562 0.00000 -0.00637 -0.00638 2.08010 A9 2.11646 -0.01848 0.00000 -0.02348 -0.02346 2.09300 A10 2.07962 0.02294 0.00000 0.02823 0.02825 2.10787 A11 2.08710 -0.00445 0.00000 -0.00475 -0.00479 2.08231 A12 2.12348 -0.00950 0.00000 -0.01151 -0.01153 2.11195 A13 2.12528 -0.00783 0.00000 -0.00943 -0.00945 2.11584 A14 2.03442 0.01733 0.00000 0.02094 0.02098 2.05540 A15 2.13396 -0.00289 0.00000 -0.00387 -0.00384 2.13012 A16 2.05759 0.00397 0.00000 0.00548 0.00547 2.06306 A17 2.09164 -0.00108 0.00000 -0.00162 -0.00163 2.09001 A18 2.09545 0.00743 0.00000 0.00989 0.00986 2.10531 A19 2.10280 -0.00515 0.00000 -0.00695 -0.00694 2.09586 A20 2.08493 -0.00229 0.00000 -0.00293 -0.00292 2.08201 A21 2.12896 -0.01180 0.00000 -0.01584 -0.01583 2.11313 A22 2.10666 0.00027 0.00000 0.00000 -0.00000 2.10666 A23 2.04757 0.01153 0.00000 0.01584 0.01583 2.06340 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.157494 0.002500 NO RMS Force 0.042988 0.001667 NO Maximum Displacement 0.152791 0.010000 NO RMS Displacement 0.038032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.709344 0.000000 3 O 5.865719 6.225299 0.000000 4 O 4.943982 6.216610 2.105481 0.000000 5 N 4.783073 5.520830 1.215533 1.218289 0.000000 6 C 1.299921 2.347273 4.714762 4.125179 3.722934 7 C 2.349608 1.297674 4.950598 4.943155 4.223158 8 C 3.647132 4.140214 2.252153 2.252302 1.380630 9 C 2.352547 3.613929 3.536342 2.721658 2.430573 10 C 3.622262 2.354120 4.122656 4.694793 3.708000 11 C 4.113276 3.623730 2.726358 3.535519 2.429737 12 H 0.926034 3.635240 6.005917 4.772699 4.844506 13 H 3.635388 0.926156 6.588796 6.834321 6.023693 14 H 2.574880 4.455484 3.868388 2.450731 2.658465 15 H 4.480707 2.608292 4.757314 5.615038 4.547095 16 H 5.163108 4.458262 2.475870 3.886041 2.674314 6 7 8 9 10 6 C 0.000000 7 C 1.412999 0.000000 8 C 2.463557 2.842540 0.000000 9 C 1.404220 2.429655 1.411856 0.000000 10 C 2.435710 1.409410 2.442889 2.787559 0.000000 11 C 2.813355 2.438839 1.407845 2.413982 1.397905 12 H 1.925824 3.186871 3.901628 2.498334 4.357711 13 H 3.185021 1.923995 4.658400 4.349820 2.497938 14 H 2.114740 3.372499 2.138033 1.051194 3.838656 15 H 3.390029 2.139194 3.386419 3.838517 1.051017 16 H 3.863216 3.376004 2.143571 3.376664 2.108500 11 12 13 14 15 11 C 0.000000 12 H 4.631154 0.000000 13 H 3.883899 4.561200 0.000000 14 H 3.370938 2.321984 5.259176 0.000000 15 H 2.120463 5.281203 2.356738 4.889646 0.000000 16 H 1.050240 5.672418 4.558101 4.257952 2.408796 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.581742 -2.315086 0.000000 2 8 0 1.029076 -3.039085 0.000000 3 8 0 0.510985 3.164618 0.000000 4 8 0 -1.525116 2.628572 0.000000 5 7 0 -0.350115 2.306698 0.000000 6 6 0 -0.654780 -1.403749 0.000000 7 6 0 0.706620 -1.782112 0.000000 8 6 0 0.000000 0.971199 0.000000 9 6 0 -0.986136 -0.039184 0.000000 10 6 0 1.700430 -0.782724 0.000000 11 6 0 1.349601 0.570442 0.000000 12 1 0 -2.468983 -2.049864 0.000000 13 1 0 1.925862 -3.270469 0.000000 14 1 0 -2.003591 0.225003 0.000000 15 1 0 2.716786 -1.050412 0.000000 16 1 0 2.120704 1.283466 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5343256 0.7360927 0.5704159 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.3682144789 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') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -587.155126254 A.U. after 14 cycles Convg = 0.9721D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051409184 RMS 0.016693975 Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01854 0.01894 0.01919 0.01950 0.01980 Eigenvalues --- 0.02000 0.02032 0.02245 0.02280 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.15742 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22364 0.23402 Eigenvalues --- 0.24590 0.24813 0.25000 0.25000 0.25000 Eigenvalues --- 0.31372 0.39973 0.40252 0.42993 0.43437 Eigenvalues --- 0.43768 0.43834 0.44062 0.44393 0.45271 Eigenvalues --- 0.54819 0.74258 0.76562 0.78627 0.80438 Eigenvalues --- 1.20798 1.242641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.60407 -0.60407 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03458829 RMS(Int)= 0.00230934 Iteration 2 RMS(Cart)= 0.00340141 RMS(Int)= 0.00005935 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00005898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.45649 0.05141 0.04789 0.03313 0.08102 2.53751 R2 1.74995 0.04473 0.05110 0.01784 0.06894 1.81889 R3 2.45225 0.04914 0.04580 0.03150 0.07730 2.52955 R4 1.75018 0.04507 0.05137 0.01811 0.06948 1.81967 R5 2.29702 0.03946 0.05362 -0.01346 0.04016 2.33718 R6 2.30223 0.03734 0.05221 -0.01402 0.03820 2.34043 R7 2.60901 0.04482 0.04064 0.05713 0.09777 2.70678 R8 2.67018 0.00084 0.00331 -0.00336 -0.00016 2.67002 R9 2.65359 -0.00924 -0.00611 -0.02133 -0.02745 2.62614 R10 2.66340 -0.00219 0.00296 -0.01355 -0.01069 2.65271 R11 2.66802 -0.00886 -0.00864 -0.01589 -0.02443 2.64359 R12 2.66044 -0.01071 -0.01266 -0.01451 -0.02706 2.63338 R13 1.98647 0.02597 0.03141 0.03163 0.06304 2.04951 R14 2.64166 -0.00862 -0.00992 -0.01114 -0.02106 2.62060 R15 1.98613 0.02674 0.03141 0.03440 0.06581 2.05195 R16 1.98467 0.02557 0.03118 0.03046 0.06164 2.04631 A1 2.07422 -0.02255 -0.01746 -0.15260 -0.17005 1.90417 A2 2.07442 -0.02238 -0.01783 -0.14932 -0.16715 1.90727 A3 2.09067 0.02864 0.08407 -0.06585 0.01822 2.10889 A4 2.09795 -0.01385 -0.04076 0.03214 -0.00862 2.08933 A5 2.09456 -0.01479 -0.04331 0.03371 -0.00960 2.08496 A6 2.09361 -0.01190 -0.01216 -0.04091 -0.05301 2.04061 A7 2.10948 0.01351 0.01602 0.03848 0.05456 2.16404 A8 2.08010 -0.00161 -0.00386 0.00242 -0.00155 2.07854 A9 2.09300 -0.01257 -0.01417 -0.03947 -0.05354 2.03946 A10 2.10787 0.01398 0.01707 0.03812 0.05530 2.16317 A11 2.08231 -0.00142 -0.00289 0.00135 -0.00176 2.08056 A12 2.11195 -0.00664 -0.00696 -0.02189 -0.02896 2.08299 A13 2.11584 -0.00500 -0.00571 -0.01511 -0.02092 2.09492 A14 2.05540 0.01164 0.01267 0.03700 0.04988 2.10528 A15 2.13012 -0.00389 -0.00232 -0.02036 -0.02259 2.10753 A16 2.06306 0.00422 0.00330 0.02398 0.02724 2.09030 A17 2.09001 -0.00033 -0.00099 -0.00362 -0.00465 2.08536 A18 2.10531 0.00386 0.00596 0.01034 0.01621 2.12153 A19 2.09586 -0.00360 -0.00419 -0.01678 -0.02093 2.07493 A20 2.08201 -0.00026 -0.00176 0.00644 0.00472 2.08672 A21 2.11313 -0.00859 -0.00956 -0.03076 -0.04020 2.07293 A22 2.10666 -0.00003 -0.00000 -0.00784 -0.00790 2.09876 A23 2.06340 0.00862 0.00956 0.03860 0.04810 2.11150 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.051409 0.002500 NO RMS Force 0.016694 0.001667 NO Maximum Displacement 0.127053 0.010000 NO RMS Displacement 0.035606 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.625447 0.000000 3 O 5.951785 6.287819 0.000000 4 O 5.012761 6.243095 2.152576 0.000000 5 N 4.856349 5.561500 1.236785 1.238502 0.000000 6 C 1.342792 2.344503 4.732267 4.120070 3.724519 7 C 2.348883 1.338579 4.963056 4.944517 4.224463 8 C 3.676532 4.129590 2.310258 2.308786 1.432368 9 C 2.412631 3.613154 3.566319 2.730717 2.443919 10 C 3.631849 2.420862 4.130403 4.701075 3.707626 11 C 4.160640 3.678380 2.745909 3.566769 2.447740 12 H 0.962517 3.581300 5.982842 4.717179 4.802485 13 H 3.582329 0.962925 6.555483 6.799202 5.984440 14 H 2.684312 4.487095 3.884015 2.415172 2.652211 15 H 4.496207 2.680411 4.798271 5.663350 4.585961 16 H 5.243451 4.569833 2.452861 3.905269 2.673289 6 7 8 9 10 6 C 0.000000 7 C 1.412916 0.000000 8 C 2.424128 2.792174 0.000000 9 C 1.389692 2.415975 1.398928 0.000000 10 C 2.429509 1.403754 2.392743 2.773605 0.000000 11 C 2.819391 2.435378 1.393526 2.425902 1.386762 12 H 1.890873 3.159778 3.834860 2.446737 4.317734 13 H 3.157907 1.889484 4.567522 4.302585 2.453620 14 H 2.145689 3.402091 2.150965 1.084553 3.858062 15 H 3.409182 2.149924 3.378763 3.859412 1.085843 16 H 3.902222 3.419000 2.152875 3.406989 2.154444 11 12 13 14 15 11 C 0.000000 12 H 4.599432 0.000000 13 H 3.830941 4.533543 0.000000 14 H 3.402463 2.302101 5.259131 0.000000 15 H 2.141943 5.266953 2.296287 4.943893 0.000000 16 H 1.082858 5.667214 4.556717 4.294409 2.479896 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.505425 -2.412513 0.000000 2 8 0 1.040259 -3.054744 0.000000 3 8 0 0.458076 3.206065 0.000000 4 8 0 -1.607188 2.599216 0.000000 5 7 0 -0.401346 2.316667 0.000000 6 6 0 -0.621927 -1.401314 0.000000 7 6 0 0.747659 -1.748536 0.000000 8 6 0 -0.000000 0.941676 0.000000 9 6 0 -0.978457 -0.058135 0.000000 10 6 0 1.712752 -0.729163 0.000000 11 6 0 1.353545 0.610270 0.000000 12 1 0 -2.397583 -2.051274 0.000000 13 1 0 1.996701 -3.166297 0.000000 14 1 0 -2.026546 0.220730 0.000000 15 1 0 2.763779 -1.001920 0.000000 16 1 0 2.105866 1.389112 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5375822 0.7256967 0.5643143 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.0504849361 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') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -587.177542332 A.U. after 14 cycles Convg = 0.3388D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020913251 RMS 0.004444260 Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.58D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01852 0.01896 0.01922 0.01950 0.01981 Eigenvalues --- 0.02000 0.02023 0.02244 0.02284 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.15570 0.16000 Eigenvalues --- 0.16000 0.16001 0.16305 0.22497 0.22819 Eigenvalues --- 0.24553 0.24986 0.25000 0.25000 0.25587 Eigenvalues --- 0.33150 0.39761 0.40271 0.42002 0.42983 Eigenvalues --- 0.43620 0.43772 0.43857 0.44363 0.45502 Eigenvalues --- 0.51242 0.67637 0.76562 0.78730 0.80438 Eigenvalues --- 1.20859 1.248831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.92580 0.26362 -0.18941 Cosine: 0.996 > 0.840 Length: 0.793 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01188585 RMS(Int)= 0.00013197 Iteration 2 RMS(Cart)= 0.00013576 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53751 0.01524 0.00900 0.01017 0.01917 2.55668 R2 1.81889 0.00756 0.01091 -0.00225 0.00865 1.82755 R3 2.52955 0.01416 0.00862 0.00919 0.01781 2.54736 R4 1.81967 0.00753 0.01095 -0.00232 0.00864 1.82830 R5 2.33718 -0.00016 0.01383 -0.01630 -0.00247 2.33471 R6 2.34043 -0.00062 0.01354 -0.01647 -0.00293 2.33750 R7 2.70678 0.00937 0.00549 0.01313 0.01862 2.72540 R8 2.67002 0.00415 0.00105 0.00685 0.00789 2.67791 R9 2.62614 -0.00124 0.00012 -0.00445 -0.00432 2.62181 R10 2.65271 -0.00378 0.00172 -0.01150 -0.00980 2.64291 R11 2.64359 -0.00030 -0.00090 -0.00047 -0.00134 2.64225 R12 2.63338 -0.00065 -0.00196 0.00049 -0.00146 2.63192 R13 2.04951 0.00064 0.00517 -0.00389 0.00128 2.05079 R14 2.62060 0.00328 -0.00155 0.00824 0.00668 2.62728 R15 2.05195 0.00159 0.00497 -0.00137 0.00360 2.05555 R16 2.04631 -0.00023 0.00520 -0.00587 -0.00067 2.04564 A1 1.90417 0.00164 0.00714 -0.00816 -0.00101 1.90316 A2 1.90727 0.00160 0.00681 -0.00753 -0.00072 1.90656 A3 2.10889 0.02091 0.02501 0.02514 0.05015 2.15904 A4 2.08933 -0.01083 -0.01214 -0.01469 -0.02683 2.06250 A5 2.08496 -0.01009 -0.01287 -0.01045 -0.02331 2.06165 A6 2.04061 0.00040 0.00012 -0.00057 -0.00045 2.04016 A7 2.16404 -0.00117 0.00097 -0.00484 -0.00387 2.16017 A8 2.07854 0.00077 -0.00109 0.00541 0.00431 2.08285 A9 2.03946 0.00076 -0.00047 0.00202 0.00157 2.04103 A10 2.16317 -0.00208 0.00125 -0.00875 -0.00748 2.15569 A11 2.08056 0.00132 -0.00078 0.00672 0.00591 2.08647 A12 2.08299 -0.00191 -0.00004 -0.00819 -0.00825 2.07474 A13 2.09492 -0.00177 -0.00024 -0.00698 -0.00723 2.08768 A14 2.10528 0.00368 0.00027 0.01517 0.01548 2.12076 A15 2.10753 -0.00320 0.00095 -0.01555 -0.01457 2.09297 A16 2.09030 0.00343 -0.00099 0.01959 0.01859 2.10889 A17 2.08536 -0.00023 0.00004 -0.00404 -0.00402 2.08133 A18 2.12153 -0.00140 0.00066 -0.00661 -0.00597 2.11556 A19 2.07493 0.00049 0.00024 0.00069 0.00094 2.07587 A20 2.08672 0.00091 -0.00090 0.00592 0.00503 2.09176 A21 2.07293 -0.00117 -0.00002 -0.00515 -0.00516 2.06777 A22 2.09876 -0.00060 0.00059 -0.00562 -0.00504 2.09372 A23 2.11150 0.00177 -0.00057 0.01077 0.01020 2.12170 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020913 0.002500 NO RMS Force 0.004444 0.001667 NO Maximum Displacement 0.049510 0.010000 NO RMS Displacement 0.011877 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.639825 0.000000 3 O 5.942628 6.265623 0.000000 4 O 4.990519 6.227980 2.180015 0.000000 5 N 4.862653 5.567925 1.235476 1.236951 0.000000 6 C 1.352937 2.357179 4.709634 4.090724 3.720714 7 C 2.360718 1.348004 4.932584 4.920716 4.221389 8 C 3.675186 4.126072 2.299762 2.300407 1.442220 9 C 2.417030 3.625605 3.556135 2.703765 2.445919 10 C 3.641964 2.419685 4.104889 4.691541 3.713994 11 C 4.169361 3.680800 2.716518 3.558267 2.450515 12 H 0.967097 3.600102 5.980314 4.694971 4.810221 13 H 3.601099 0.967495 6.530308 6.787240 5.991494 14 H 2.702487 4.509304 3.872034 2.374663 2.643899 15 H 4.506158 2.674687 4.775506 5.659618 4.596397 16 H 5.251866 4.577095 2.409001 3.892971 2.664882 6 7 8 9 10 6 C 0.000000 7 C 1.417090 0.000000 8 C 2.411428 2.779215 0.000000 9 C 1.387404 2.420678 1.398217 0.000000 10 C 2.432851 1.398569 2.391456 2.786550 0.000000 11 C 2.818171 2.429850 1.392754 2.435237 1.390298 12 H 1.902506 3.174480 3.837464 2.451348 4.332236 13 H 3.173180 1.900682 4.565601 4.318282 2.451996 14 H 2.155436 3.414000 2.148410 1.085231 3.871461 15 H 3.414219 2.147422 3.381818 3.874230 1.087748 16 H 3.900494 3.417523 2.148833 3.410887 2.163412 11 12 13 14 15 11 C 0.000000 12 H 4.611525 0.000000 13 H 3.833183 4.556617 0.000000 14 H 3.407581 2.320425 5.282924 0.000000 15 H 2.149768 5.281757 2.286632 4.959198 0.000000 16 H 1.082507 5.676862 4.564776 4.290411 2.498416 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.516919 -2.409050 0.000000 2 8 0 1.043011 -3.053589 0.000000 3 8 0 0.482971 3.186954 0.000000 4 8 0 -1.611014 2.580582 0.000000 5 7 0 -0.401005 2.323828 0.000000 6 6 0 -0.626967 -1.390019 0.000000 7 6 0 0.746586 -1.738581 0.000000 8 6 0 -0.000000 0.938478 0.000000 9 6 0 -0.988383 -0.050516 0.000000 10 6 0 1.714331 -0.728894 0.000000 11 6 0 1.354432 0.614013 0.000000 12 1 0 -2.413033 -2.045379 0.000000 13 1 0 2.004221 -3.163693 0.000000 14 1 0 -2.032969 0.243708 0.000000 15 1 0 2.765767 -1.007602 0.000000 16 1 0 2.098662 1.400106 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5119336 0.7304652 0.5659021 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.7763350435 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') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -587.179268737 A.U. after 13 cycles Convg = 0.6127D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008961696 RMS 0.001697793 Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 8.06D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01852 0.01897 0.01923 0.01950 0.01981 Eigenvalues --- 0.02000 0.02020 0.02242 0.02282 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.15602 0.16000 Eigenvalues --- 0.16001 0.16006 0.16433 0.22433 0.22790 Eigenvalues --- 0.24543 0.24993 0.25000 0.25007 0.25639 Eigenvalues --- 0.33565 0.38961 0.40206 0.40399 0.43184 Eigenvalues --- 0.43754 0.43851 0.43950 0.44357 0.45571 Eigenvalues --- 0.48642 0.68351 0.76562 0.78694 0.80442 Eigenvalues --- 1.20973 1.270721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.25423 -0.19536 -0.06485 0.00598 Cosine: 0.998 > 0.710 Length: 0.955 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00530568 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55668 0.00660 0.00917 0.00546 0.01463 2.57132 R2 1.82755 0.00290 0.00575 0.00155 0.00730 1.83485 R3 2.54736 0.00639 0.00863 0.00540 0.01402 2.56138 R4 1.82830 0.00283 0.00578 0.00142 0.00720 1.83550 R5 2.33471 -0.00187 0.00121 -0.00236 -0.00115 2.33356 R6 2.33750 -0.00231 0.00099 -0.00277 -0.00178 2.33572 R7 2.72540 0.00896 0.01009 0.01444 0.02453 2.74993 R8 2.67791 -0.00060 0.00196 -0.00305 -0.00109 2.67682 R9 2.62181 0.00030 -0.00265 0.00218 -0.00048 2.62134 R10 2.64291 -0.00068 -0.00315 -0.00051 -0.00367 2.63924 R11 2.64225 0.00112 -0.00169 0.00437 0.00268 2.64493 R12 2.63192 -0.00099 -0.00184 -0.00160 -0.00343 2.62850 R13 2.05079 -0.00032 0.00373 -0.00341 0.00032 2.05111 R14 2.62728 0.00146 0.00056 0.00390 0.00446 2.63174 R15 2.05555 0.00020 0.00448 -0.00231 0.00217 2.05772 R16 2.04564 -0.00028 0.00315 -0.00299 0.00017 2.04581 A1 1.90316 0.00037 -0.01010 0.00853 -0.00156 1.90160 A2 1.90656 0.00036 -0.00985 0.00838 -0.00147 1.90509 A3 2.15904 0.00221 0.01299 -0.00281 0.01018 2.16922 A4 2.06250 -0.00090 -0.00693 0.00255 -0.00438 2.05812 A5 2.06165 -0.00131 -0.00606 0.00026 -0.00580 2.05584 A6 2.04016 -0.00040 -0.00311 0.00011 -0.00300 2.03716 A7 2.16017 0.00024 0.00207 -0.00042 0.00165 2.16182 A8 2.08285 0.00015 0.00104 0.00031 0.00135 2.08420 A9 2.04103 -0.00052 -0.00261 -0.00056 -0.00317 2.03786 A10 2.15569 0.00021 0.00118 -0.00010 0.00110 2.15679 A11 2.08647 0.00031 0.00143 0.00066 0.00207 2.08854 A12 2.07474 0.00004 -0.00373 0.00224 -0.00150 2.07324 A13 2.08768 -0.00016 -0.00301 0.00086 -0.00217 2.08552 A14 2.12076 0.00012 0.00675 -0.00310 0.00366 2.12442 A15 2.09297 -0.00035 -0.00501 0.00092 -0.00407 2.08889 A16 2.10889 0.00064 0.00630 0.00099 0.00728 2.11617 A17 2.08133 -0.00029 -0.00129 -0.00192 -0.00321 2.07812 A18 2.11556 -0.00011 -0.00062 -0.00074 -0.00138 2.11418 A19 2.07587 0.00017 -0.00095 0.00198 0.00104 2.07691 A20 2.09176 -0.00006 0.00157 -0.00124 0.00034 2.09210 A21 2.06777 -0.00012 -0.00358 0.00195 -0.00163 2.06614 A22 2.09372 -0.00019 -0.00175 -0.00072 -0.00247 2.09125 A23 2.12170 0.00032 0.00533 -0.00122 0.00410 2.12580 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008962 0.002500 NO RMS Force 0.001698 0.001667 NO Maximum Displacement 0.020229 0.010000 NO RMS Displacement 0.005306 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.638642 0.000000 3 O 5.957664 6.278079 0.000000 4 O 5.003798 6.238347 2.184552 0.000000 5 N 4.881671 5.585041 1.234866 1.236009 0.000000 6 C 1.360681 2.360656 4.715682 4.095429 3.731235 7 C 2.364585 1.355425 4.937315 4.924625 4.231224 8 C 3.682368 4.130219 2.307689 2.307067 1.455201 9 C 2.424683 3.630887 3.564047 2.708793 2.457291 10 C 3.646336 2.425183 4.111636 4.697488 3.725412 11 C 4.176732 3.688379 2.720826 3.561894 2.458703 12 H 0.970962 3.602899 5.997242 4.708950 4.829966 13 H 3.603875 0.971305 6.544221 6.800214 6.010574 14 H 2.715894 4.517190 3.874740 2.373963 2.647981 15 H 4.510230 2.679931 4.782465 5.666525 4.608058 16 H 5.259319 4.586953 2.407034 3.892004 2.665847 6 7 8 9 10 6 C 0.000000 7 C 1.416513 0.000000 8 C 2.409594 2.776063 0.000000 9 C 1.387152 2.420915 1.399636 0.000000 10 C 2.432139 1.396626 2.390765 2.789030 0.000000 11 C 2.817998 2.429266 1.390941 2.437390 1.392658 12 H 1.911139 3.180846 3.847153 2.460096 4.339787 13 H 3.179239 1.909065 4.571855 4.326582 2.458827 14 H 2.159703 3.416775 2.147843 1.085400 3.873982 15 H 3.414698 2.147267 3.382314 3.877856 1.088898 16 H 3.900340 3.418483 2.145770 3.411640 2.168049 11 12 13 14 15 11 C 0.000000 12 H 4.621326 0.000000 13 H 3.842417 4.563448 0.000000 14 H 3.407541 2.335081 5.293481 0.000000 15 H 2.153050 5.289471 2.291955 4.962872 0.000000 16 H 1.082594 5.686239 4.576691 4.287513 2.505526 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.513372 -2.420500 0.000000 2 8 0 1.046897 -3.058823 0.000000 3 8 0 0.480403 3.193645 0.000000 4 8 0 -1.616842 2.582228 0.000000 5 7 0 -0.406032 2.333920 0.000000 6 6 0 -0.623709 -1.390959 0.000000 7 6 0 0.750062 -1.736301 0.000000 8 6 0 0.000000 0.936513 0.000000 9 6 0 -0.989865 -0.053006 0.000000 10 6 0 1.716289 -0.727852 0.000000 11 6 0 1.353693 0.616774 0.000000 12 1 0 -2.414405 -2.058688 0.000000 13 1 0 2.011951 -3.168838 0.000000 14 1 0 -2.033520 0.245119 0.000000 15 1 0 2.769172 -1.005582 0.000000 16 1 0 2.093526 1.407126 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5084708 0.7272739 0.5638100 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.7938057651 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') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -587.179559290 A.U. after 12 cycles Convg = 0.4309D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002855090 RMS 0.000615213 Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 3.87D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01852 0.01897 0.01923 0.01950 0.01981 Eigenvalues --- 0.02000 0.02019 0.02242 0.02281 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.15099 0.15994 Eigenvalues --- 0.16000 0.16007 0.16257 0.21723 0.22514 Eigenvalues --- 0.24508 0.24991 0.25000 0.25016 0.25720 Eigenvalues --- 0.30696 0.38762 0.40268 0.41378 0.43155 Eigenvalues --- 0.43778 0.43852 0.44083 0.44389 0.45211 Eigenvalues --- 0.48282 0.72304 0.76562 0.78581 0.80458 Eigenvalues --- 1.20910 1.270501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.24787 -0.17850 -0.05547 -0.04336 0.02945 Cosine: 0.983 > 0.670 Length: 1.198 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00112073 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57132 0.00024 0.00375 -0.00071 0.00303 2.57435 R2 1.83485 -0.00078 0.00088 -0.00065 0.00023 1.83509 R3 2.56138 0.00045 0.00355 -0.00032 0.00323 2.56462 R4 1.83550 -0.00083 0.00084 -0.00070 0.00015 1.83565 R5 2.33356 -0.00286 -0.00251 -0.00034 -0.00285 2.33070 R6 2.33572 -0.00280 -0.00266 -0.00029 -0.00295 2.33277 R7 2.74993 0.00268 0.00675 0.00306 0.00981 2.75974 R8 2.67682 -0.00051 0.00011 -0.00138 -0.00126 2.67556 R9 2.62134 -0.00007 -0.00050 0.00003 -0.00047 2.62087 R10 2.63924 0.00004 -0.00188 0.00132 -0.00056 2.63868 R11 2.64493 -0.00036 0.00065 -0.00152 -0.00087 2.64406 R12 2.62850 -0.00041 -0.00071 -0.00109 -0.00180 2.62670 R13 2.05111 -0.00049 -0.00049 -0.00050 -0.00099 2.05012 R14 2.63174 0.00003 0.00176 -0.00100 0.00076 2.63250 R15 2.05772 -0.00064 0.00017 -0.00128 -0.00110 2.05661 R16 2.04581 -0.00031 -0.00067 0.00013 -0.00054 2.04527 A1 1.90160 -0.00027 -0.00197 -0.00067 -0.00264 1.89896 A2 1.90509 -0.00028 -0.00187 -0.00079 -0.00266 1.90243 A3 2.16922 -0.00029 0.00216 0.00129 0.00345 2.17267 A4 2.05812 0.00011 -0.00108 -0.00076 -0.00184 2.05629 A5 2.05584 0.00018 -0.00108 -0.00053 -0.00161 2.05423 A6 2.03716 0.00016 -0.00092 0.00112 0.00020 2.03736 A7 2.16182 -0.00024 0.00012 -0.00097 -0.00085 2.16097 A8 2.08420 0.00009 0.00080 -0.00015 0.00066 2.08486 A9 2.03786 -0.00004 -0.00073 -0.00008 -0.00081 2.03705 A10 2.15679 -0.00007 -0.00031 0.00010 -0.00021 2.15658 A11 2.08854 0.00011 0.00104 -0.00003 0.00102 2.08955 A12 2.07324 -0.00023 -0.00101 -0.00070 -0.00171 2.07154 A13 2.08552 -0.00002 -0.00105 0.00035 -0.00070 2.08482 A14 2.12442 0.00026 0.00206 0.00036 0.00241 2.12683 A15 2.08889 -0.00019 -0.00222 0.00010 -0.00212 2.08677 A16 2.11617 -0.00001 0.00331 -0.00200 0.00131 2.11748 A17 2.07812 0.00020 -0.00109 0.00189 0.00080 2.07893 A18 2.11418 -0.00022 -0.00082 -0.00048 -0.00130 2.11288 A19 2.07691 0.00029 0.00024 0.00174 0.00197 2.07888 A20 2.09210 -0.00007 0.00059 -0.00126 -0.00067 2.09143 A21 2.06614 -0.00004 -0.00085 0.00019 -0.00067 2.06548 A22 2.09125 0.00025 -0.00107 0.00239 0.00132 2.09257 A23 2.12580 -0.00021 0.00193 -0.00258 -0.00065 2.12514 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002855 0.002500 NO RMS Force 0.000615 0.001667 YES Maximum Displacement 0.004581 0.010000 YES RMS Displacement 0.001121 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.638726 0.000000 3 O 5.958823 6.279977 0.000000 4 O 5.004899 6.239601 2.183822 0.000000 5 N 4.885198 5.589309 1.233355 1.234448 0.000000 6 C 1.362287 2.360941 4.715568 4.095605 3.733779 7 C 2.365512 1.357136 4.937354 4.924439 4.233831 8 C 3.681906 4.129313 2.309745 2.309234 1.460392 9 C 2.425326 3.631640 3.564479 2.709243 2.460156 10 C 3.647598 2.426285 4.113200 4.698687 3.729371 11 C 4.177587 3.689459 2.721983 3.562433 2.461905 12 H 0.971085 3.602852 5.995611 4.707479 4.830469 13 H 3.603838 0.971384 6.544390 6.799907 6.013127 14 H 2.716760 4.517677 3.874116 2.373924 2.649168 15 H 4.511659 2.682138 4.783026 5.666720 4.610816 16 H 5.259890 4.587711 2.408737 3.892589 2.668383 6 7 8 9 10 6 C 0.000000 7 C 1.415845 0.000000 8 C 2.407500 2.773482 0.000000 9 C 1.386905 2.420588 1.399178 0.000000 10 C 2.432021 1.396327 2.389820 2.790118 0.000000 11 C 2.817244 2.428465 1.389990 2.437795 1.393060 12 H 1.910911 3.180397 3.844594 2.458161 4.339476 13 H 3.178341 1.908889 4.569202 4.326041 2.457619 14 H 2.159826 3.416283 2.147498 1.084877 3.874533 15 H 3.414582 2.147738 3.380596 3.878371 1.088313 16 H 3.899306 3.417371 2.145482 3.411858 2.167789 11 12 13 14 15 11 C 0.000000 12 H 4.620010 0.000000 13 H 3.841519 4.563117 0.000000 14 H 3.407252 2.333644 5.292777 0.000000 15 H 2.152518 5.289387 2.292344 4.962843 0.000000 16 H 1.082309 5.684635 4.575443 4.287064 2.504249 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.511414 -2.422783 0.000000 2 8 0 1.049433 -3.059129 0.000000 3 8 0 0.476524 3.194661 0.000000 4 8 0 -1.619291 2.580953 0.000000 5 7 0 -0.409295 2.336470 0.000000 6 6 0 -0.621580 -1.391269 0.000000 7 6 0 0.751905 -1.735008 0.000000 8 6 0 -0.000000 0.934606 0.000000 9 6 0 -0.989950 -0.054180 0.000000 10 6 0 1.717893 -0.726744 0.000000 11 6 0 1.353402 0.617787 0.000000 12 1 0 -2.411913 -2.059317 0.000000 13 1 0 2.014881 -3.166353 0.000000 14 1 0 -2.033218 0.243395 0.000000 15 1 0 2.770766 -1.002218 0.000000 16 1 0 2.092507 1.408431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5081320 0.7268590 0.5635435 175 basis functions, 328 primitive gaussians, 175 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.7018587193 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") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -587.179587102 A.U. after 10 cycles Convg = 0.5593D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001404262 RMS 0.000344092 Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.42D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01852 0.01897 0.01923 0.01950 0.01981 Eigenvalues --- 0.02000 0.02018 0.02241 0.02281 0.02419 Eigenvalues --- 0.02419 0.03571 0.03576 0.15712 0.15822 Eigenvalues --- 0.16000 0.16007 0.16417 0.20602 0.22477 Eigenvalues --- 0.24521 0.24948 0.25000 0.25017 0.25494 Eigenvalues --- 0.28879 0.38399 0.40271 0.41282 0.43198 Eigenvalues --- 0.43743 0.43799 0.44111 0.44762 0.44883 Eigenvalues --- 0.46981 0.73141 0.76561 0.77458 0.80466 Eigenvalues --- 1.09855 1.212241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.38163 -0.39862 -0.02284 0.03374 0.00193 DIIS coeff's: 0.00415 Cosine: 0.993 > 0.500 Length: 1.170 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00076550 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57435 -0.00084 -0.00068 -0.00037 -0.00105 2.57330 R2 1.83509 -0.00087 -0.00115 -0.00021 -0.00136 1.83373 R3 2.56462 -0.00059 -0.00050 -0.00011 -0.00061 2.56401 R4 1.83565 -0.00088 -0.00119 -0.00019 -0.00138 1.83427 R5 2.33070 -0.00140 -0.00158 -0.00011 -0.00169 2.32901 R6 2.33277 -0.00131 -0.00157 -0.00005 -0.00162 2.33115 R7 2.75974 0.00063 0.00171 0.00075 0.00246 2.76220 R8 2.67556 -0.00016 -0.00080 0.00035 -0.00045 2.67511 R9 2.62087 0.00027 0.00021 0.00067 0.00088 2.62175 R10 2.63868 0.00014 0.00028 0.00018 0.00046 2.63914 R11 2.64406 -0.00021 -0.00011 -0.00062 -0.00074 2.64333 R12 2.62670 -0.00002 -0.00032 0.00001 -0.00031 2.62640 R13 2.05012 -0.00015 -0.00103 0.00060 -0.00044 2.04968 R14 2.63250 0.00004 0.00015 0.00010 0.00025 2.63275 R15 2.05661 -0.00028 -0.00122 0.00038 -0.00083 2.05578 R16 2.04527 -0.00010 -0.00077 0.00054 -0.00024 2.04503 A1 1.89896 0.00005 0.00022 0.00058 0.00080 1.89975 A2 1.90243 0.00006 0.00018 0.00067 0.00084 1.90328 A3 2.17267 -0.00095 -0.00154 0.00000 -0.00154 2.17113 A4 2.05629 0.00045 0.00077 -0.00011 0.00066 2.05695 A5 2.05423 0.00050 0.00077 0.00011 0.00088 2.05511 A6 2.03736 0.00009 0.00055 -0.00004 0.00051 2.03787 A7 2.16097 -0.00010 -0.00064 0.00008 -0.00057 2.16040 A8 2.08486 0.00001 0.00009 -0.00004 0.00005 2.08491 A9 2.03705 0.00011 0.00011 0.00040 0.00051 2.03756 A10 2.15658 -0.00007 -0.00025 -0.00011 -0.00037 2.15621 A11 2.08955 -0.00005 0.00015 -0.00029 -0.00014 2.08941 A12 2.07154 0.00000 -0.00007 -0.00008 -0.00015 2.07139 A13 2.08482 0.00000 0.00022 -0.00034 -0.00011 2.08470 A14 2.12683 -0.00000 -0.00015 0.00041 0.00026 2.12709 A15 2.08677 0.00002 -0.00001 -0.00010 -0.00011 2.08667 A16 2.11748 -0.00013 -0.00055 -0.00027 -0.00082 2.11666 A17 2.07893 0.00010 0.00056 0.00037 0.00093 2.07986 A18 2.11288 -0.00000 -0.00037 0.00031 -0.00006 2.11281 A19 2.07888 0.00003 0.00085 -0.00042 0.00043 2.07931 A20 2.09143 -0.00003 -0.00048 0.00011 -0.00037 2.09106 A21 2.06548 0.00003 0.00029 -0.00029 -0.00001 2.06547 A22 2.09257 0.00011 0.00079 0.00030 0.00109 2.09366 A23 2.12514 -0.00014 -0.00108 -0.00000 -0.00108 2.12406 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001404 0.002500 YES RMS Force 0.000344 0.001667 YES Maximum Displacement 0.003464 0.010000 YES RMS Displacement 0.000765 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3623 -DE/DX = -0.0008 ! ! R2 R(1,12) 0.9711 -DE/DX = -0.0009 ! ! R3 R(2,7) 1.3571 -DE/DX = -0.0006 ! ! R4 R(2,13) 0.9714 -DE/DX = -0.0009 ! ! R5 R(3,5) 1.2334 -DE/DX = -0.0014 ! ! R6 R(4,5) 1.2344 -DE/DX = -0.0013 ! ! R7 R(5,8) 1.4604 -DE/DX = 0.0006 ! ! R8 R(6,7) 1.4158 -DE/DX = -0.0002 ! ! R9 R(6,9) 1.3869 -DE/DX = 0.0003 ! ! R10 R(7,10) 1.3963 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.3992 -DE/DX = -0.0002 ! ! R12 R(8,11) 1.39 -DE/DX = 0.0 ! ! R13 R(9,14) 1.0849 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0883 -DE/DX = -0.0003 ! ! R16 R(11,16) 1.0823 -DE/DX = -0.0001 ! ! A1 A(6,1,12) 108.8023 -DE/DX = 0.0 ! ! A2 A(7,2,13) 109.0013 -DE/DX = 0.0001 ! ! A3 A(3,5,4) 124.4846 -DE/DX = -0.0009 ! ! A4 A(3,5,8) 117.8165 -DE/DX = 0.0005 ! ! A5 A(4,5,8) 117.6989 -DE/DX = 0.0005 ! ! A6 A(1,6,7) 116.732 -DE/DX = 0.0001 ! ! A7 A(1,6,9) 123.8144 -DE/DX = -0.0001 ! ! A8 A(7,6,9) 119.4537 -DE/DX = 0.0 ! ! A9 A(2,7,6) 116.7146 -DE/DX = 0.0001 ! ! A10 A(2,7,10) 123.5628 -DE/DX = -0.0001 ! ! A11 A(6,7,10) 119.7226 -DE/DX = 0.0 ! ! A12 A(5,8,9) 118.6903 -DE/DX = 0.0 ! ! A13 A(5,8,11) 119.4511 -DE/DX = 0.0 ! ! A14 A(9,8,11) 121.8586 -DE/DX = 0.0 ! ! A15 A(6,9,8) 119.5633 -DE/DX = 0.0 ! ! A16 A(6,9,14) 121.3229 -DE/DX = -0.0001 ! ! A17 A(8,9,14) 119.1138 -DE/DX = 0.0001 ! ! A18 A(7,10,11) 121.0589 -DE/DX = 0.0 ! ! A19 A(7,10,15) 119.111 -DE/DX = 0.0 ! ! A20 A(11,10,15) 119.8301 -DE/DX = 0.0 ! ! A21 A(8,11,10) 118.343 -DE/DX = 0.0 ! ! A22 A(8,11,16) 119.8952 -DE/DX = 0.0001 ! ! A23 A(10,11,16) 121.7618 -DE/DX = -0.0001 ! ! D1 D(12,1,6,7) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,6,9) 0.0 -DE/DX = 0.0 ! ! D3 D(13,2,7,6) 180.0 -DE/DX = 0.0 ! ! D4 D(13,2,7,10) 0.0 -DE/DX = 0.0 ! ! D5 D(3,5,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,5,8,11) 0.0 -DE/DX = 0.0 ! ! D7 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,2) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 180.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,6,9,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,9,14) 0.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,8) 0.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,14) 180.0 -DE/DX = 0.0 ! ! D17 D(2,7,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,7,10,15) 0.0 -DE/DX = 0.0 ! ! D19 D(6,7,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,7,10,15) 180.0 -DE/DX = 0.0 ! ! D21 D(5,8,9,6) 180.0 -DE/DX = 0.0 ! ! D22 D(5,8,9,14) 0.0 -DE/DX = 0.0 ! ! D23 D(11,8,9,6) 0.0 -DE/DX = 0.0 ! ! D24 D(11,8,9,14) 180.0 -DE/DX = 0.0 ! ! D25 D(5,8,11,10) 180.0 -DE/DX = 0.0 ! ! D26 D(5,8,11,16) 0.0 -DE/DX = 0.0 ! ! D27 D(9,8,11,10) 0.0 -DE/DX = 0.0 ! ! D28 D(9,8,11,16) 180.0 -DE/DX = 0.0 ! ! D29 D(7,10,11,8) 0.0 -DE/DX = 0.0 ! ! D30 D(7,10,11,16) 180.0 -DE/DX = 0.0 ! ! D31 D(15,10,11,8) 180.0 -DE/DX = 0.0 ! ! D32 D(15,10,11,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.638726 0.000000 3 O 5.958823 6.279977 0.000000 4 O 5.004899 6.239601 2.183822 0.000000 5 N 4.885198 5.589309 1.233355 1.234448 0.000000 6 C 1.362287 2.360941 4.715568 4.095605 3.733779 7 C 2.365512 1.357136 4.937354 4.924439 4.233831 8 C 3.681906 4.129313 2.309745 2.309234 1.460392 9 C 2.425326 3.631640 3.564479 2.709243 2.460156 10 C 3.647598 2.426285 4.113200 4.698687 3.729371 11 C 4.177587 3.689459 2.721983 3.562433 2.461905 12 H 0.971085 3.602852 5.995611 4.707479 4.830469 13 H 3.603838 0.971384 6.544390 6.799907 6.013127 14 H 2.716760 4.517677 3.874116 2.373924 2.649168 15 H 4.511659 2.682138 4.783026 5.666720 4.610816 16 H 5.259890 4.587711 2.408737 3.892589 2.668383 6 7 8 9 10 6 C 0.000000 7 C 1.415845 0.000000 8 C 2.407500 2.773482 0.000000 9 C 1.386905 2.420588 1.399178 0.000000 10 C 2.432021 1.396327 2.389820 2.790118 0.000000 11 C 2.817244 2.428465 1.389990 2.437795 1.393060 12 H 1.910911 3.180397 3.844594 2.458161 4.339476 13 H 3.178341 1.908889 4.569202 4.326041 2.457619 14 H 2.159826 3.416283 2.147498 1.084877 3.874533 15 H 3.414582 2.147738 3.380596 3.878371 1.088313 16 H 3.899306 3.417371 2.145482 3.411858 2.167789 11 12 13 14 15 11 C 0.000000 12 H 4.620010 0.000000 13 H 3.841519 4.563117 0.000000 14 H 3.407252 2.333644 5.292777 0.000000 15 H 2.152518 5.289387 2.292344 4.962843 0.000000 16 H 1.082309 5.684635 4.575443 4.287064 2.504249 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.511414 -2.422783 0.000000 2 8 0 1.049433 -3.059129 0.000000 3 8 0 0.476524 3.194661 0.000000 4 8 0 -1.619291 2.580953 0.000000 5 7 0 -0.409295 2.336470 0.000000 6 6 0 -0.621580 -1.391269 0.000000 7 6 0 0.751905 -1.735008 0.000000 8 6 0 -0.000000 0.934606 0.000000 9 6 0 -0.989950 -0.054180 0.000000 10 6 0 1.717893 -0.726744 0.000000 11 6 0 1.353402 0.617787 0.000000 12 1 0 -2.411913 -2.059317 0.000000 13 1 0 2.014881 -3.166353 0.000000 14 1 0 -2.033218 0.243395 0.000000 15 1 0 2.770766 -1.002218 0.000000 16 1 0 2.092507 1.408431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5081320 0.7268590 0.5635435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20693 -19.19916 -19.17472 -19.17455 -14.56688 Alpha occ. eigenvalues -- -10.28177 -10.27648 -10.24961 -10.21996 -10.21988 Alpha occ. eigenvalues -- -10.21885 -1.21661 -1.09589 -1.07367 -1.04367 Alpha occ. eigenvalues -- -0.88788 -0.80289 -0.77321 -0.70758 -0.65912 Alpha occ. eigenvalues -- -0.60893 -0.57515 -0.55950 -0.53989 -0.52582 Alpha occ. eigenvalues -- -0.51000 -0.49078 -0.46693 -0.45484 -0.45053 Alpha occ. eigenvalues -- -0.41045 -0.39167 -0.38863 -0.37861 -0.35438 Alpha occ. eigenvalues -- -0.30405 -0.30304 -0.28535 -0.26865 -0.23641 Alpha virt. eigenvalues -- -0.08266 -0.01881 0.01598 0.04143 0.05678 Alpha virt. eigenvalues -- 0.07830 0.14038 0.15394 0.16360 0.19230 Alpha virt. eigenvalues -- 0.20898 0.23479 0.27409 0.28597 0.31149 Alpha virt. eigenvalues -- 0.32774 0.35963 0.41408 0.48011 0.48730 Alpha virt. eigenvalues -- 0.48944 0.50274 0.53921 0.56419 0.57032 Alpha virt. eigenvalues -- 0.57263 0.57357 0.59077 0.61387 0.62826 Alpha virt. eigenvalues -- 0.63818 0.64896 0.70367 0.71064 0.74385 Alpha virt. eigenvalues -- 0.74520 0.77148 0.77534 0.79976 0.81127 Alpha virt. eigenvalues -- 0.82907 0.84454 0.85765 0.89865 0.90273 Alpha virt. eigenvalues -- 0.94096 0.94531 0.95182 0.97169 0.99069 Alpha virt. eigenvalues -- 0.99076 1.00841 1.02625 1.04850 1.05934 Alpha virt. eigenvalues -- 1.08681 1.16847 1.18273 1.19421 1.20112 Alpha virt. eigenvalues -- 1.26216 1.27634 1.31994 1.33921 1.34819 Alpha virt. eigenvalues -- 1.37833 1.38711 1.38956 1.43050 1.43801 Alpha virt. eigenvalues -- 1.45814 1.49631 1.63312 1.67765 1.69021 Alpha virt. eigenvalues -- 1.69362 1.71245 1.72665 1.74510 1.76137 Alpha virt. eigenvalues -- 1.77926 1.80613 1.81181 1.84889 1.86102 Alpha virt. eigenvalues -- 1.89387 1.90879 1.92733 1.92882 1.95209 Alpha virt. eigenvalues -- 2.00765 2.04145 2.05400 2.06731 2.12017 Alpha virt. eigenvalues -- 2.13530 2.20602 2.22721 2.25154 2.26594 Alpha virt. eigenvalues -- 2.29074 2.35229 2.39008 2.39125 2.44762 Alpha virt. eigenvalues -- 2.47291 2.49727 2.56091 2.57921 2.59346 Alpha virt. eigenvalues -- 2.62234 2.66332 2.70840 2.74077 2.77919 Alpha virt. eigenvalues -- 2.78485 2.86710 2.89310 2.91330 2.99001 Alpha virt. eigenvalues -- 3.05164 3.07609 3.21954 3.41913 3.72708 Alpha virt. eigenvalues -- 3.77882 3.92454 3.98119 4.06123 4.07631 Alpha virt. eigenvalues -- 4.18187 4.22101 4.34910 4.51391 4.90400 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.628170 2 O -0.614662 3 O -0.401857 4 O -0.405226 5 N 0.371685 6 C 0.333410 7 C 0.343048 8 C 0.275551 9 C -0.238611 10 C -0.206349 11 C -0.159901 12 H 0.417262 13 H 0.416822 14 H 0.175362 15 H 0.139277 16 H 0.182359 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.210908 2 O -0.197840 3 O -0.401857 4 O -0.405226 5 N 0.371685 6 C 0.333410 7 C 0.343048 8 C 0.275551 9 C -0.063249 10 C -0.067072 11 C 0.022458 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): = 1817.4428 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6835 Y= -3.8757 Z= 0.0000 Tot= 4.2255 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H5N1O4\MILO\03-Oct-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\4_Nitrocatechol_5299\\0,1\O,-0.87152 92515,-2.7193169644,0.\O,1.7671749155,-2.7086294101,0.\O,-0.3209739155 ,3.2140172206,0.\O,-2.2024589883,2.1053737198,0.\N,-0.9694467191,2.164 8991885,0.\C,-0.2616430766,-1.5011775486,0.\C,1.1541983044,-1.49781211 07,0.\C,-0.2290582288,0.9061019749,0.\C,-0.9464798514,-0.2951495155,0. \C,1.8436144462,-0.2835490128,0.\C,1.1607152101,0.9306445396,0.\H,-1.8 33644981,-2.5876357786,0.\H,2.7294569173,-2.5759660008,0.\H,-2.0308606 394,-0.262340007,0.\H,2.9318903341,-0.2925779578,0.\H,1.6835024974,1.8 783189353,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-587.1795871\RMSD =5.593e-09\RMSF=4.941e-04\Dipole=1.0158655,-1.3159657,0.\PG=CS [SG(C6H 5N1O4)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 3 minutes 51.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:17:49 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6303. 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_Nitrocatechol_5299 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-0.8715292515,-2.7193169644,0. O,0,1.7671749155,-2.7086294101,0. O,0,-0.3209739155,3.2140172206,0. O,0,-2.2024589883,2.1053737198,0. N,0,-0.9694467191,2.1648991885,0. C,0,-0.2616430766,-1.5011775486,0. C,0,1.1541983044,-1.4978121107,0. C,0,-0.2290582288,0.9061019749,0. C,0,-0.9464798514,-0.2951495155,0. C,0,1.8436144462,-0.2835490128,0. C,0,1.1607152101,0.9306445396,0. H,0,-1.833644981,-2.5876357786,0. H,0,2.7294569173,-2.5759660008,0. H,0,-2.0308606394,-0.262340007,0. H,0,2.9318903341,-0.2925779578,0. H,0,1.6835024974,1.8783189353,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.638726 0.000000 3 O 5.958823 6.279977 0.000000 4 O 5.004899 6.239601 2.183822 0.000000 5 N 4.885198 5.589309 1.233355 1.234448 0.000000 6 C 1.362287 2.360941 4.715568 4.095605 3.733779 7 C 2.365512 1.357136 4.937354 4.924439 4.233831 8 C 3.681906 4.129313 2.309745 2.309234 1.460392 9 C 2.425326 3.631640 3.564479 2.709243 2.460156 10 C 3.647598 2.426285 4.113200 4.698687 3.729371 11 C 4.177587 3.689459 2.721983 3.562433 2.461905 12 H 0.971085 3.602852 5.995611 4.707479 4.830469 13 H 3.603838 0.971384 6.544390 6.799907 6.013127 14 H 2.716760 4.517677 3.874116 2.373924 2.649168 15 H 4.511659 2.682138 4.783026 5.666720 4.610816 16 H 5.259890 4.587711 2.408737 3.892589 2.668383 6 7 8 9 10 6 C 0.000000 7 C 1.415845 0.000000 8 C 2.407500 2.773482 0.000000 9 C 1.386905 2.420588 1.399178 0.000000 10 C 2.432021 1.396327 2.389820 2.790118 0.000000 11 C 2.817244 2.428465 1.389990 2.437795 1.393060 12 H 1.910911 3.180397 3.844594 2.458161 4.339476 13 H 3.178341 1.908889 4.569202 4.326041 2.457619 14 H 2.159826 3.416283 2.147498 1.084877 3.874533 15 H 3.414582 2.147738 3.380596 3.878371 1.088313 16 H 3.899306 3.417371 2.145482 3.411858 2.167789 11 12 13 14 15 11 C 0.000000 12 H 4.620010 0.000000 13 H 3.841519 4.563117 0.000000 14 H 3.407252 2.333644 5.292777 0.000000 15 H 2.152518 5.289387 2.292344 4.962843 0.000000 16 H 1.082309 5.684635 4.575443 4.287064 2.504249 16 16 H 0.000000 Framework group CS[SG(C6H5NO4)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.511414 -2.422783 0.000000 2 8 0 1.049433 -3.059129 0.000000 3 8 0 0.476524 3.194661 0.000000 4 8 0 -1.619291 2.580953 0.000000 5 7 0 -0.409295 2.336470 0.000000 6 6 0 -0.621580 -1.391269 0.000000 7 6 0 0.751905 -1.735008 0.000000 8 6 0 0.000000 0.934606 0.000000 9 6 0 -0.989950 -0.054180 0.000000 10 6 0 1.717893 -0.726744 0.000000 11 6 0 1.353402 0.617787 0.000000 12 1 0 -2.411913 -2.059317 0.000000 13 1 0 2.014881 -3.166353 0.000000 14 1 0 -2.033218 0.243395 0.000000 15 1 0 2.770766 -1.002218 0.000000 16 1 0 2.092507 1.408431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5081320 0.7268590 0.5635435 124 basis functions, 195 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.7018587193 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") (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) = -583.310452424 A.U. after 13 cycles Convg = 0.5351D-08 -V/T = 2.0073 S**2 = 0.0000 NROrb= 124 NOA= 40 NOB= 40 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 O Isotropic = 239.9307 Anisotropy = 55.4417 XX= 216.8538 YX= 29.3195 ZX= 0.0000 XY= 29.2669 YY= 226.0464 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 276.8918 Eigenvalues: 191.7986 251.1017 276.8918 2 O Isotropic = 229.1202 Anisotropy = 75.1356 XX= 173.9862 YX= -4.2645 ZX= 0.0000 XY= -1.2990 YY= 234.1638 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 279.2106 Eigenvalues: 173.8579 234.2922 279.2106 3 O Isotropic = -284.0862 Anisotropy = 773.0751 XX= -574.7229 YX= 32.1222 ZX= -0.0000 XY= -233.1960 YY= -508.8328 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 231.2972 Eigenvalues: -647.5750 -435.9807 231.2972 4 O Isotropic = -279.4937 Anisotropy = 760.0773 XX= -631.9233 YX= -125.9917 ZX= 0.0000 XY= 142.3931 YY= -433.7823 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 227.2245 Eigenvalues: -632.2622 -433.4435 227.2245 5 N Isotropic = -75.4992 Anisotropy = 263.2349 XX= -119.5594 YX= 28.8343 ZX= -0.0000 XY= 29.3583 YY= -206.9289 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 99.9907 Eigenvalues: -215.7318 -110.7565 99.9907 6 C Isotropic = 75.4603 Anisotropy = 105.9464 XX= 28.9682 YX= -4.1345 ZX= 0.0000 XY= -20.9424 YY= 51.3214 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 146.0912 Eigenvalues: 23.3481 56.9415 146.0912 7 C Isotropic = 70.1207 Anisotropy = 114.9238 XX= 40.8389 YX= 6.8573 ZX= 0.0000 XY= 29.1348 YY= 22.7867 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 146.7366 Eigenvalues: 11.6801 51.9456 146.7366 8 C Isotropic = 76.5818 Anisotropy = 84.4452 XX= 70.8797 YX= 5.5142 ZX= -0.0000 XY= 8.3134 YY= 25.9871 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 132.8785 Eigenvalues: 24.9464 71.9204 132.8785 9 C Isotropic = 106.7348 Anisotropy = 111.8267 XX= 44.6240 YX= -4.1146 ZX= 0.0000 XY= 9.6166 YY= 94.2943 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.2859 Eigenvalues: 44.4721 94.4462 181.2859 10 C Isotropic = 104.0410 Anisotropy = 109.9194 XX= 42.3119 YX= 18.9556 ZX= -0.0000 XY= 18.2119 YY= 92.4905 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.3207 Eigenvalues: 36.1790 98.6235 177.3207 11 C Isotropic = 101.3812 Anisotropy = 144.3168 XX= 55.0104 YX= -14.2500 ZX= -0.0000 XY= -35.2862 YY= 51.5407 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 197.5923 Eigenvalues: 28.4468 78.1044 197.5923 12 H Isotropic = 28.3060 Anisotropy = 14.6041 XX= 37.9728 YX= -1.2800 ZX= -0.0000 XY= -0.5360 YY= 26.1439 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8014 Eigenvalues: 20.8014 26.0746 38.0421 13 H Isotropic = 28.0294 Anisotropy = 13.8136 XX= 35.3132 YX= -4.1572 ZX= 0.0000 XY= -4.3845 YY= 27.7641 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0109 Eigenvalues: 21.0109 25.8389 37.2384 14 H Isotropic = 24.4404 Anisotropy = 5.2346 XX= 26.1431 YX= -0.7036 ZX= -0.0000 XY= -1.5914 YY= 27.1933 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9849 Eigenvalues: 19.9849 25.4063 27.9301 15 H Isotropic = 25.5979 Anisotropy = 3.6528 XX= 27.7231 YX= 0.5806 ZX= 0.0000 XY= 0.4584 YY= 27.1626 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.9081 Eigenvalues: 21.9081 26.8526 28.0331 16 H Isotropic = 24.0188 Anisotropy = 4.4274 XX= 25.6367 YX= 0.5964 ZX= -0.0000 XY= 0.8249 YY= 26.5917 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.8278 Eigenvalues: 19.8278 25.2580 26.9704 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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 -- -19.17471 -19.16697 -19.14144 -19.14112 -14.55233 Alpha occ. eigenvalues -- -10.27661 -10.27198 -10.24657 -10.21431 -10.21406 Alpha occ. eigenvalues -- -10.21267 -1.27075 -1.13073 -1.10824 -1.09222 Alpha occ. eigenvalues -- -0.92534 -0.83697 -0.80302 -0.73612 -0.68519 Alpha occ. eigenvalues -- -0.62811 -0.59619 -0.57338 -0.56000 -0.55328 Alpha occ. eigenvalues -- -0.53057 -0.49735 -0.48277 -0.47089 -0.47041 Alpha occ. eigenvalues -- -0.41881 -0.39843 -0.39423 -0.38289 -0.36808 Alpha occ. eigenvalues -- -0.30486 -0.30262 -0.29168 -0.28054 -0.24183 Alpha virt. eigenvalues -- -0.07293 -0.01084 0.02483 0.07670 0.09637 Alpha virt. eigenvalues -- 0.10093 0.16564 0.16600 0.19147 0.21705 Alpha virt. eigenvalues -- 0.23677 0.25233 0.30017 0.31161 0.34067 Alpha virt. eigenvalues -- 0.35899 0.39836 0.45519 0.57739 0.60422 Alpha virt. eigenvalues -- 0.67406 0.69480 0.71143 0.74440 0.77278 Alpha virt. eigenvalues -- 0.77308 0.77585 0.79866 0.81846 0.82664 Alpha virt. eigenvalues -- 0.83724 0.88074 0.93723 0.96183 0.97866 Alpha virt. eigenvalues -- 1.00021 1.05996 1.08250 1.09280 1.10978 Alpha virt. eigenvalues -- 1.19347 1.21761 1.22655 1.35065 1.38898 Alpha virt. eigenvalues -- 1.42240 1.44367 1.47831 1.48104 1.48625 Alpha virt. eigenvalues -- 1.49300 1.51122 1.52981 1.56800 1.61173 Alpha virt. eigenvalues -- 1.64338 1.69282 1.71762 1.73122 1.79410 Alpha virt. eigenvalues -- 1.82754 1.87039 1.99927 2.02533 2.04165 Alpha virt. eigenvalues -- 2.05970 2.10394 2.21510 2.27958 2.29891 Alpha virt. eigenvalues -- 2.37716 2.39182 2.48669 2.49350 2.64719 Alpha virt. eigenvalues -- 2.73190 2.74420 2.78264 2.78858 2.84778 Alpha virt. eigenvalues -- 3.01530 3.10811 3.22019 3.62685 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.495083 2 O -0.489874 3 O -0.320201 4 O -0.323049 5 N 0.124387 6 C 0.281232 7 C 0.293746 8 C 0.251343 9 C -0.133126 10 C -0.156302 11 C -0.121736 12 H 0.277433 13 H 0.277697 14 H 0.184545 15 H 0.156809 16 H 0.192178 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.217650 2 O -0.212177 3 O -0.320201 4 O -0.323049 5 N 0.124387 6 C 0.281232 7 C 0.293746 8 C 0.251343 9 C 0.051419 10 C 0.000507 11 C 0.070442 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): = 1817.5748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6179 Y= -3.6593 Z= 0.0000 Tot= 4.0010 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H5N1O4\MILO\03-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_Nitrocatechol_5299\ \0,1\O,0,-0.8715292515,-2.7193169644,0.\O,0,1.7671749155,-2.7086294101 ,0.\O,0,-0.3209739155,3.2140172206,0.\O,0,-2.2024589883,2.1053737198,0 .\N,0,-0.9694467191,2.1648991885,0.\C,0,-0.2616430766,-1.5011775486,0. \C,0,1.1541983044,-1.4978121107,0.\C,0,-0.2290582288,0.9061019749,0.\C ,0,-0.9464798514,-0.2951495155,0.\C,0,1.8436144462,-0.2835490128,0.\C, 0,1.1607152101,0.9306445396,0.\H,0,-1.833644981,-2.5876357786,0.\H,0,2 .7294569173,-2.5759660008,0.\H,0,-2.0308606394,-0.262340007,0.\H,0,2.9 318903341,-0.2925779578,0.\H,0,1.6835024974,1.8783189353,0.\\Version=I A64L-G03RevC.02\State=1-A'\HF=-583.3104524\RMSD=5.351e-09\Dipole=0.969 9446,-1.2397752,0.\PG=CS [SG(C6H5N1O4)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 16:18:18 2006.