Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/626073/Gau-11521.inp" -scrdir="/scratch/webmo-13362/626073/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11522. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- C6H4O4N2Cl(+1) ortho-nitration of ortho-chloronitrobenzene ---------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 Cl 6 B6 5 A5 4 D4 0 N 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50951 B2 1.34315 B3 1.34316 B4 1.34146 B5 1.59356 B6 1.76503 B7 1.49024 B8 1.2223 B9 1.21894 B10 1.10335 B11 1.1043 B12 1.10422 B13 1.51603 B14 1.22333 B15 1.21881 B16 1.11564 A1 125.10838 A2 124.86748 A3 122.11177 A4 117.77341 A5 119.17942 A6 121.69597 A7 116.93031 A8 110.20895 A9 120.03069 A10 117.67329 A11 118.71612 A12 110.441 A13 118.66451 A14 109.90732 A15 109.34136 D1 1.01931 D2 1.66663 D3 13.97274 D4 120.3312 D5 161.68754 D6 139.43536 D7 -21.97564 D8 -166.1772 D9 -179.10396 D10 178.93443 D11 103.98903 D12 70.34248 D13 -111.40566 D14 -135.48763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,6) 1.6037 estimate D2E/DX2 ! ! R3 R(1,14) 1.516 estimate D2E/DX2 ! ! R4 R(1,17) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,13) 1.1042 estimate D2E/DX2 ! ! R7 R(3,4) 1.3432 estimate D2E/DX2 ! ! R8 R(3,12) 1.1043 estimate D2E/DX2 ! ! R9 R(4,5) 1.3415 estimate D2E/DX2 ! ! R10 R(4,11) 1.1034 estimate D2E/DX2 ! ! R11 R(5,6) 1.5936 estimate D2E/DX2 ! ! R12 R(5,8) 1.4902 estimate D2E/DX2 ! ! R13 R(6,7) 1.765 estimate D2E/DX2 ! ! R14 R(8,9) 1.2223 estimate D2E/DX2 ! ! R15 R(8,10) 1.2189 estimate D2E/DX2 ! ! R16 R(14,15) 1.2233 estimate D2E/DX2 ! ! R17 R(14,16) 1.2188 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.6273 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.441 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.3414 estimate D2E/DX2 ! ! A4 A(6,1,14) 111.0546 estimate D2E/DX2 ! ! A5 A(6,1,17) 108.8577 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.4742 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1084 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.1452 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.7161 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.8675 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.455 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.6733 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.1118 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.8574 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0307 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.7734 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.3915 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.696 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.6569 estimate D2E/DX2 ! ! A20 A(1,6,7) 119.3467 estimate D2E/DX2 ! ! A21 A(5,6,7) 119.1794 estimate D2E/DX2 ! ! A22 A(5,8,9) 116.9303 estimate D2E/DX2 ! ! A23 A(5,8,10) 110.209 estimate D2E/DX2 ! ! A24 A(9,8,10) 129.5365 estimate D2E/DX2 ! ! A25 A(1,14,15) 118.6645 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.9073 estimate D2E/DX2 ! ! A27 A(15,14,16) 131.3988 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -17.3911 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 164.6457 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 103.989 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -73.9741 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -135.4876 estimate D2E/DX2 ! ! D6 D(17,1,2,13) 46.5492 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 29.7324 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -121.139 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -91.2637 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 117.8648 estimate D2E/DX2 ! ! D11 D(17,1,6,5) 148.1406 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -2.7309 estimate D2E/DX2 ! ! D13 D(2,1,14,15) 70.3425 estimate D2E/DX2 ! ! D14 D(2,1,14,16) -111.4057 estimate D2E/DX2 ! ! D15 D(6,1,14,15) -170.332 estimate D2E/DX2 ! ! D16 D(6,1,14,16) 7.9198 estimate D2E/DX2 ! ! D17 D(17,1,14,15) -50.1014 estimate D2E/DX2 ! ! D18 D(17,1,14,16) 128.1505 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 1.0193 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -178.2116 estimate D2E/DX2 ! ! D21 D(13,2,3,4) 178.9344 estimate D2E/DX2 ! ! D22 D(13,2,3,12) -0.2965 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 1.6666 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -178.1865 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -179.104 estimate D2E/DX2 ! ! D26 D(12,3,4,11) 1.0429 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 13.9727 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -178.0148 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -166.1772 estimate D2E/DX2 ! ! D30 D(11,4,5,8) 1.8352 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -30.5924 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 120.3312 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 161.6875 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -47.3888 estimate D2E/DX2 ! ! D35 D(4,5,8,9) -28.0912 estimate D2E/DX2 ! ! D36 D(4,5,8,10) 170.4978 estimate D2E/DX2 ! ! D37 D(6,5,8,9) 139.4354 estimate D2E/DX2 ! ! D38 D(6,5,8,10) -21.9756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509508 3 6 0 1.098787 0.000000 2.281988 4 6 0 2.360646 0.019604 1.822212 5 6 0 2.641272 0.074604 0.511590 6 6 0 1.458540 0.456831 -0.485641 7 17 0 1.621758 1.887877 -1.505829 8 7 0 4.063215 0.048622 0.066384 9 8 0 4.894558 0.496520 0.842448 10 8 0 4.123161 -0.083058 -1.143938 11 1 0 3.179231 -0.013651 2.561269 12 1 0 0.951991 -0.030581 3.376058 13 1 0 -0.990610 -0.035231 1.996079 14 7 0 -0.343402 -1.378434 -0.529461 15 8 0 -1.487668 -1.789992 -0.396047 16 8 0 0.633192 -1.871952 -1.066310 17 1 0 -0.750663 0.737993 -0.369496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509508 0.000000 3 C 2.532746 1.343152 0.000000 4 C 2.982196 2.381348 1.343156 0.000000 5 C 2.691395 2.824486 2.349284 1.341457 0.000000 6 C 1.603709 2.513295 2.828053 2.516178 1.593556 7 Cl 2.908901 3.909787 4.264404 3.887449 2.897818 8 N 4.064048 4.312156 3.701229 2.445918 1.490237 9 O 4.991287 4.964695 4.089827 2.758278 2.316199 10 O 4.279714 4.903889 4.570635 3.451818 2.227471 11 H 4.082621 3.348716 2.099150 1.103354 2.120937 12 H 3.507847 2.095527 1.104298 2.097919 3.327148 13 H 2.228650 1.104220 2.109162 3.356212 3.925091 14 N 1.516026 2.485035 3.447352 3.846655 3.478992 15 O 2.360949 3.008050 4.131064 4.796336 4.620462 16 O 2.245474 3.246532 3.864205 3.860783 3.211110 17 H 1.115642 2.153783 3.315941 3.872973 3.566738 6 7 8 9 10 6 C 0.000000 7 Cl 1.765026 0.000000 8 N 2.693640 3.437357 0.000000 9 O 3.683967 4.261631 1.222301 0.000000 10 O 2.797327 3.205084 1.218939 2.208324 0.000000 11 H 3.530692 4.752138 2.647595 2.481324 3.824184 12 H 3.925160 5.287901 4.543119 4.716021 5.521724 13 H 3.521277 4.773486 5.410351 6.020700 6.001054 14 N 2.572375 3.934964 4.670095 5.730080 4.691030 15 O 3.706263 4.942355 5.865718 6.891648 5.912222 16 O 2.538032 3.912385 4.091046 5.235672 3.922506 17 H 2.230050 2.870866 4.882484 5.778896 5.002804 11 12 13 14 15 11 H 0.000000 12 H 2.371659 0.000000 13 H 4.208025 2.382868 0.000000 14 N 4.881002 4.329876 2.932819 0.000000 15 O 5.803537 4.824545 3.008076 1.223325 0.000000 16 O 4.805718 4.819430 3.922818 1.218812 2.225762 17 H 4.959679 4.185560 2.500278 2.161184 2.633361 16 17 16 O 0.000000 17 H 3.035197 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526017 -0.119791 -0.524703 2 6 0 -1.485218 1.308101 -1.012632 3 6 0 -0.429462 2.131400 -0.904849 4 6 0 0.753143 1.796668 -0.363123 5 6 0 1.000446 0.563327 0.102943 6 6 0 -0.012406 -0.599369 -0.299164 7 17 0 0.593122 -1.998891 -1.187979 8 7 0 2.318947 0.270145 0.732550 9 8 0 3.272950 0.934003 0.354146 10 8 0 2.298583 -0.828440 1.260289 11 1 0 1.532950 2.575157 -0.306145 12 1 0 -0.548394 3.163525 -1.279075 13 1 0 -2.416861 1.695930 -1.460885 14 7 0 -2.325509 -0.217794 0.759642 15 8 0 -3.537480 -0.059098 0.709970 16 8 0 -1.585548 -0.488743 1.689452 17 1 0 -1.995790 -0.763721 -1.305295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0272997 0.5453082 0.4766229 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 891.3069570878 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 8.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1100.99194495 A.U. after 20 cycles NFock= 20 Conv=0.49D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.81238 -19.39700 -19.38965 -19.35924 -19.35531 Alpha occ. eigenvalues -- -14.78255 -14.75149 -10.58293 -10.49604 -10.48233 Alpha occ. eigenvalues -- -10.44365 -10.44337 -10.41112 -9.72555 -7.49013 Alpha occ. eigenvalues -- -7.48142 -7.47772 -1.43237 -1.40432 -1.27079 Alpha occ. eigenvalues -- -1.23750 -1.12757 -1.08346 -1.03637 -0.98521 Alpha occ. eigenvalues -- -0.90272 -0.89199 -0.81853 -0.80389 -0.75354 Alpha occ. eigenvalues -- -0.74817 -0.73782 -0.71857 -0.71380 -0.70491 Alpha occ. eigenvalues -- -0.68815 -0.66846 -0.66623 -0.66476 -0.61236 Alpha occ. eigenvalues -- -0.59298 -0.58571 -0.56552 -0.54566 -0.51181 Alpha occ. eigenvalues -- -0.50531 -0.50161 -0.48078 -0.47642 -0.46783 Alpha occ. eigenvalues -- -0.45341 Alpha virt. eigenvalues -- -0.37567 -0.28975 -0.26205 -0.23541 -0.19995 Alpha virt. eigenvalues -- -0.13237 -0.10426 -0.09222 -0.08320 -0.04995 Alpha virt. eigenvalues -- -0.03331 -0.01573 0.00969 0.02342 0.03893 Alpha virt. eigenvalues -- 0.06928 0.08576 0.11304 0.14800 0.18932 Alpha virt. eigenvalues -- 0.20297 0.21472 0.22739 0.23937 0.25612 Alpha virt. eigenvalues -- 0.26457 0.28167 0.31359 0.32406 0.33733 Alpha virt. eigenvalues -- 0.35232 0.36067 0.36594 0.37809 0.40530 Alpha virt. eigenvalues -- 0.41272 0.42462 0.44754 0.47699 0.48840 Alpha virt. eigenvalues -- 0.51205 0.51657 0.52795 0.55409 0.59168 Alpha virt. eigenvalues -- 0.61045 0.61421 0.61892 0.62574 0.63470 Alpha virt. eigenvalues -- 0.64632 0.64988 0.66515 0.66870 0.67639 Alpha virt. eigenvalues -- 0.69588 0.73162 0.74306 0.75175 0.75683 Alpha virt. eigenvalues -- 0.78632 0.80062 0.80501 0.82709 0.83415 Alpha virt. eigenvalues -- 0.86597 0.87469 0.89222 0.90317 0.91705 Alpha virt. eigenvalues -- 0.93080 0.93585 0.99138 1.00140 1.02789 Alpha virt. eigenvalues -- 1.04306 1.09809 1.10762 1.17253 1.20203 Alpha virt. eigenvalues -- 1.21332 1.22599 1.26267 1.27455 1.29495 Alpha virt. eigenvalues -- 1.31673 1.36246 1.39405 1.40880 1.44380 Alpha virt. eigenvalues -- 1.48359 1.48800 1.52445 1.52926 1.54093 Alpha virt. eigenvalues -- 1.57882 1.59980 1.62342 1.62995 1.65845 Alpha virt. eigenvalues -- 1.66311 1.68969 1.69521 1.71707 1.73576 Alpha virt. eigenvalues -- 1.75459 1.76673 1.81271 1.83651 1.86046 Alpha virt. eigenvalues -- 1.86772 1.87561 1.90892 1.92025 1.95729 Alpha virt. eigenvalues -- 1.99178 2.01273 2.04195 2.08827 2.12360 Alpha virt. eigenvalues -- 2.16136 2.20229 2.23453 2.26467 2.31532 Alpha virt. eigenvalues -- 2.35311 2.38952 2.40282 2.40648 2.45232 Alpha virt. eigenvalues -- 2.50588 2.52481 2.54346 2.65273 2.67357 Alpha virt. eigenvalues -- 2.68946 2.70548 2.71220 2.71898 2.83800 Alpha virt. eigenvalues -- 2.86593 2.92958 3.04968 3.46322 3.54392 Alpha virt. eigenvalues -- 3.62818 3.66737 3.68048 3.69519 3.85886 Alpha virt. eigenvalues -- 3.91810 4.01373 4.08106 4.17928 4.27530 Alpha virt. eigenvalues -- 4.39379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444094 0.306125 -0.035971 -0.020179 -0.022184 0.228451 2 C 0.306125 5.008824 0.598917 -0.024669 -0.037646 -0.036594 3 C -0.035971 0.598917 4.820604 0.424903 -0.024182 -0.022263 4 C -0.020179 -0.024669 0.424903 4.964337 0.433487 -0.040113 5 C -0.022184 -0.037646 -0.024182 0.433487 5.201738 0.337297 6 C 0.228451 -0.036594 -0.022263 -0.040113 0.337297 5.262335 7 Cl -0.048061 0.003358 0.000299 0.000334 -0.056768 0.309683 8 N 0.000975 0.000062 0.003878 -0.030458 0.178665 -0.029343 9 O -0.000026 -0.000011 0.001409 0.014292 -0.106099 0.001859 10 O 0.000094 0.000020 -0.000132 0.010479 -0.099633 0.000810 11 H -0.000102 0.005348 -0.027060 0.354560 -0.043731 0.003365 12 H 0.004739 -0.035181 0.368504 -0.037616 0.004764 0.000035 13 H -0.039751 0.359668 -0.019512 0.004705 0.000007 0.003559 14 N 0.180232 -0.037856 0.000079 -0.000410 -0.000763 -0.017118 15 O -0.100573 0.004253 0.000330 0.000012 -0.000072 0.003496 16 O -0.117919 0.000807 0.000862 -0.000336 -0.001269 0.015560 17 H 0.356331 -0.027699 0.001791 -0.000248 0.002317 -0.032211 7 8 9 10 11 12 1 C -0.048061 0.000975 -0.000026 0.000094 -0.000102 0.004739 2 C 0.003358 0.000062 -0.000011 0.000020 0.005348 -0.035181 3 C 0.000299 0.003878 0.001409 -0.000132 -0.027060 0.368504 4 C 0.000334 -0.030458 0.014292 0.010479 0.354560 -0.037616 5 C -0.056768 0.178665 -0.106099 -0.099633 -0.043731 0.004764 6 C 0.309683 -0.029343 0.001859 0.000810 0.003365 0.000035 7 Cl 16.453843 0.001399 0.000086 0.000736 -0.000064 0.000005 8 N 0.001399 5.913111 0.291268 0.264021 -0.006546 -0.000061 9 O 0.000086 0.291268 8.178581 -0.080411 0.012132 0.000011 10 O 0.000736 0.264021 -0.080411 8.216171 0.000335 0.000001 11 H -0.000064 -0.006546 0.012132 0.000335 0.429569 -0.005693 12 H 0.000005 -0.000061 0.000011 0.000001 -0.005693 0.471106 13 H -0.000117 0.000001 0.000000 0.000000 -0.000123 -0.005585 14 N 0.001299 -0.000006 -0.000000 0.000002 -0.000005 -0.000007 15 O -0.000036 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 16 O 0.000314 -0.000244 -0.000000 0.000039 -0.000003 0.000000 17 H 0.003077 -0.000020 0.000000 -0.000001 0.000008 -0.000082 13 14 15 16 17 1 C -0.039751 0.180232 -0.100573 -0.117919 0.356331 2 C 0.359668 -0.037856 0.004253 0.000807 -0.027699 3 C -0.019512 0.000079 0.000330 0.000862 0.001791 4 C 0.004705 -0.000410 0.000012 -0.000336 -0.000248 5 C 0.000007 -0.000763 -0.000072 -0.001269 0.002317 6 C 0.003559 -0.017118 0.003496 0.015560 -0.032211 7 Cl -0.000117 0.001299 -0.000036 0.000314 0.003077 8 N 0.000001 -0.000006 0.000000 -0.000244 -0.000020 9 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 O 0.000000 0.000002 -0.000000 0.000039 -0.000001 11 H -0.000123 -0.000005 -0.000000 -0.000003 0.000008 12 H -0.005585 -0.000007 -0.000001 0.000000 -0.000082 13 H 0.441648 -0.001250 0.002864 0.000040 -0.002768 14 N -0.001250 5.809409 0.275973 0.284067 -0.021382 15 O 0.002864 0.275973 8.159641 -0.074303 0.001128 16 O 0.000040 0.284067 -0.074303 8.190809 0.002400 17 H -0.002768 -0.021382 0.001128 0.002400 0.435260 Mulliken charges: 1 1 C -0.136275 2 C -0.087727 3 C -0.092455 4 C -0.053079 5 C 0.234072 6 C 0.011192 7 Cl 0.330613 8 N 0.413298 9 O -0.313090 10 O -0.312532 11 H 0.278010 12 H 0.235061 13 H 0.256615 14 N 0.527736 15 O -0.272712 16 O -0.300825 17 H 0.282097 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145822 2 C 0.168888 3 C 0.142606 4 C 0.224931 5 C 0.234072 6 C 0.011192 7 Cl 0.330613 8 N 0.413298 9 O -0.313090 10 O -0.312532 14 N 0.527736 15 O -0.272712 16 O -0.300825 Electronic spatial extent (au): = 2422.5724 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7873 Y= 2.5651 Z= -5.4420 Tot= 6.6305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2897 YY= -55.9811 ZZ= -72.2865 XY= -0.4793 XZ= 3.4151 YZ= 1.4408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7706 YY= 11.5380 ZZ= -4.7674 XY= -0.4793 XZ= 3.4151 YZ= 1.4408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.2441 YYY= 10.3821 ZZZ= -1.0051 XYY= 1.5887 XXY= 0.1338 XXZ= -15.8890 XZZ= -0.7146 YZZ= -2.2182 YYZ= -19.5043 XYZ= 8.8784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1732.9510 YYYY= -629.5737 ZZZZ= -443.9332 XXXY= -15.4158 XXXZ= 11.6058 YYYX= -2.9494 YYYZ= -6.8615 ZZZX= 4.5353 ZZZY= 19.4246 XXYY= -373.9620 XXZZ= -333.0090 YYZZ= -175.2535 XXYZ= 2.3914 YYXZ= -4.4346 ZZXY= -7.5359 N-N= 8.913069570878D+02 E-N=-4.354281419817D+03 KE= 1.093719335532D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024802605 0.055923630 0.003519168 2 6 -0.027862959 -0.006139229 0.007676166 3 6 -0.077442220 0.000884827 0.055308218 4 6 0.063351497 -0.009920372 0.001543220 5 6 -0.027927630 0.012143433 -0.064923921 6 6 0.033917975 0.010130956 0.046364972 7 17 -0.004287614 -0.051443334 0.019182755 8 7 -0.035549392 0.053077085 -0.010893028 9 8 0.005906071 -0.020083705 0.002464624 10 8 0.019951953 -0.016668004 -0.014135871 11 1 -0.001216726 0.001060179 -0.012341570 12 1 -0.000371152 0.001608848 -0.011215028 13 1 0.007787750 -0.005411808 -0.008758706 14 7 -0.014949334 0.004084903 -0.002329407 15 8 0.025663070 0.005498406 -0.002183122 16 8 0.000545629 -0.022534816 -0.009621168 17 1 0.007680478 -0.012210998 0.000342696 ------------------------------------------------------------------- Cartesian Forces: Max 0.077442220 RMS 0.026969527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087854975 RMS 0.019089958 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00236 0.00400 0.00498 0.01126 Eigenvalues --- 0.01285 0.01532 0.01538 0.01973 0.02695 Eigenvalues --- 0.02841 0.02853 0.05650 0.05810 0.06662 Eigenvalues --- 0.14351 0.15993 0.15999 0.16000 0.18653 Eigenvalues --- 0.21634 0.22024 0.23149 0.23324 0.24125 Eigenvalues --- 0.24508 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29077 0.30701 0.30753 0.32010 0.33211 Eigenvalues --- 0.33220 0.33314 0.33424 0.53043 0.53830 Eigenvalues --- 0.56625 0.93925 0.94371 0.95855 0.95912 RFO step: Lambda=-8.99498320D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.06693983 RMS(Int)= 0.00499021 Iteration 2 RMS(Cart)= 0.00547045 RMS(Int)= 0.00311637 Iteration 3 RMS(Cart)= 0.00002403 RMS(Int)= 0.00311630 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00311630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 0.00376 0.00000 0.00193 0.00245 2.85501 R2 3.03057 -0.03074 0.00000 -0.07642 -0.07601 2.95456 R3 2.86487 0.01416 0.00000 0.02505 0.02505 2.88993 R4 2.10826 -0.01336 0.00000 -0.02291 -0.02291 2.08535 R5 2.53819 0.00394 0.00000 0.00663 0.00675 2.54494 R6 2.08667 -0.01067 0.00000 -0.01778 -0.01778 2.06889 R7 2.53820 0.08785 0.00000 0.09991 0.09952 2.63771 R8 2.08682 -0.01111 0.00000 -0.01850 -0.01850 2.06832 R9 2.53499 0.03170 0.00000 0.03758 0.03703 2.57202 R10 2.08504 -0.00920 0.00000 -0.01529 -0.01529 2.06974 R11 3.01138 -0.08244 0.00000 -0.17869 -0.17888 2.83250 R12 2.81614 -0.00279 0.00000 -0.00463 -0.00463 2.81151 R13 3.33542 -0.05319 0.00000 -0.09825 -0.09825 3.23717 R14 2.30981 -0.00178 0.00000 -0.00121 -0.00121 2.30860 R15 2.30346 0.01682 0.00000 0.01128 0.01128 2.31474 R16 2.31175 -0.02609 0.00000 -0.01783 -0.01783 2.29392 R17 2.30322 0.01380 0.00000 0.00925 0.00925 2.31247 A1 1.87845 0.02240 0.00000 0.04451 0.04504 1.92349 A2 1.92756 -0.00562 0.00000 -0.01678 -0.01684 1.91072 A3 1.90837 -0.00270 0.00000 0.01305 0.01240 1.92077 A4 1.93827 -0.01570 0.00000 -0.03359 -0.03343 1.90484 A5 1.89993 0.00018 0.00000 0.00548 0.00406 1.90399 A6 1.91068 0.00184 0.00000 -0.01104 -0.01092 1.89976 A7 2.18355 -0.01400 0.00000 -0.03804 -0.03723 2.14632 A8 2.02712 0.00235 0.00000 0.00590 0.00549 2.03261 A9 2.07199 0.01165 0.00000 0.03185 0.03140 2.10339 A10 2.17935 -0.02384 0.00000 -0.04164 -0.04173 2.13761 A11 2.04998 0.01002 0.00000 0.01543 0.01547 2.06545 A12 2.05379 0.01383 0.00000 0.02619 0.02623 2.08001 A13 2.13125 -0.00293 0.00000 0.00936 0.00858 2.13984 A14 2.05700 0.01019 0.00000 0.01986 0.02025 2.07725 A15 2.09493 -0.00726 0.00000 -0.02922 -0.02883 2.06610 A16 2.05553 -0.00056 0.00000 -0.00215 -0.00281 2.05272 A17 2.08377 0.01654 0.00000 0.03565 0.03600 2.11977 A18 2.12400 -0.01537 0.00000 -0.03108 -0.03086 2.09314 A19 2.00114 0.02276 0.00000 0.03949 0.03936 2.04050 A20 2.08299 -0.01146 0.00000 -0.00740 -0.00890 2.07409 A21 2.08007 -0.00390 0.00000 0.00412 0.00267 2.08275 A22 2.04082 0.00198 0.00000 0.02695 0.01082 2.05164 A23 1.92351 0.02973 0.00000 0.08454 0.06841 1.99192 A24 2.26084 -0.01487 0.00000 -0.00596 -0.02211 2.23873 A25 2.07109 -0.01117 0.00000 -0.02295 -0.02302 2.04806 A26 1.91824 0.02894 0.00000 0.06002 0.05995 1.97820 A27 2.29334 -0.01768 0.00000 -0.03641 -0.03649 2.25686 D1 -0.30353 0.00945 0.00000 0.02463 0.02442 -0.27911 D2 2.87361 0.00911 0.00000 0.03347 0.03341 2.90702 D3 1.81495 0.00098 0.00000 0.00152 0.00120 1.81616 D4 -1.29109 0.00064 0.00000 0.01036 0.01020 -1.28090 D5 -2.36471 -0.00200 0.00000 -0.01432 -0.01499 -2.37970 D6 0.81244 -0.00234 0.00000 -0.00548 -0.00600 0.80643 D7 0.51893 0.00299 0.00000 -0.00309 -0.00380 0.51513 D8 -2.11427 -0.01084 0.00000 -0.07611 -0.07658 -2.19085 D9 -1.59285 0.00501 0.00000 0.00925 0.00916 -1.58369 D10 2.05713 -0.00882 0.00000 -0.06376 -0.06361 1.99352 D11 2.58554 0.01243 0.00000 0.04036 0.04025 2.62579 D12 -0.04766 -0.00141 0.00000 -0.03266 -0.03253 -0.08019 D13 1.22771 -0.00834 0.00000 -0.02107 -0.02154 1.20617 D14 -1.94440 -0.00583 0.00000 -0.00198 -0.00245 -1.94685 D15 -2.97286 0.00590 0.00000 0.00204 0.00249 -2.97037 D16 0.13823 0.00840 0.00000 0.02112 0.02157 0.15980 D17 -0.87443 -0.00263 0.00000 -0.01961 -0.01959 -0.89403 D18 2.23665 -0.00013 0.00000 -0.00053 -0.00051 2.23614 D19 0.01779 -0.00135 0.00000 -0.00823 -0.00843 0.00936 D20 -3.11038 -0.00247 0.00000 -0.00590 -0.00575 -3.11613 D21 3.12299 -0.00119 0.00000 -0.01781 -0.01833 3.10466 D22 -0.00517 -0.00231 0.00000 -0.01547 -0.01565 -0.02083 D23 0.02909 -0.00219 0.00000 0.00092 0.00126 0.03034 D24 -3.10994 -0.00249 0.00000 -0.00344 -0.00307 -3.11301 D25 -3.12595 -0.00109 0.00000 -0.00150 -0.00153 -3.12748 D26 0.01820 -0.00139 0.00000 -0.00585 -0.00585 0.01235 D27 0.24387 -0.00237 0.00000 -0.01057 -0.01030 0.23357 D28 -3.10694 -0.00115 0.00000 -0.00194 -0.00154 -3.10849 D29 -2.90034 -0.00204 0.00000 -0.00605 -0.00593 -2.90627 D30 0.03203 -0.00082 0.00000 0.00258 0.00283 0.03486 D31 -0.53394 0.00385 0.00000 0.01713 0.01680 -0.51714 D32 2.10018 0.01528 0.00000 0.08639 0.08642 2.18659 D33 2.82198 -0.00149 0.00000 -0.00027 -0.00025 2.82173 D34 -0.82709 0.00994 0.00000 0.06899 0.06936 -0.75773 D35 -0.49028 0.02139 0.00000 0.14880 0.14930 -0.34098 D36 2.97575 -0.02081 0.00000 -0.13305 -0.13324 2.84250 D37 2.43361 0.02469 0.00000 0.16179 0.16198 2.59559 D38 -0.38355 -0.01751 0.00000 -0.12006 -0.12056 -0.50411 Item Value Threshold Converged? Maximum Force 0.087855 0.000450 NO RMS Force 0.019090 0.000300 NO Maximum Displacement 0.167966 0.001800 NO RMS Displacement 0.068270 0.001200 NO Predicted change in Energy=-5.006303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039213 0.040256 0.035476 2 6 0 -0.045691 0.002807 1.543427 3 6 0 1.041010 -0.002267 2.338864 4 6 0 2.340963 0.037837 1.832088 5 6 0 2.606465 0.119747 0.499698 6 6 0 1.472438 0.474069 -0.414152 7 17 0 1.636686 1.806960 -1.477595 8 7 0 4.002292 0.118969 -0.015259 9 8 0 4.893867 0.407636 0.768464 10 8 0 4.095041 -0.134145 -1.210136 11 1 0 3.184498 0.003968 2.529869 12 1 0 0.891929 -0.054839 3.421894 13 1 0 -1.050064 -0.064258 1.973950 14 7 0 -0.263626 -1.349236 -0.526937 15 8 0 -1.402627 -1.756257 -0.424259 16 8 0 0.709199 -1.888342 -1.037266 17 1 0 -0.697586 0.756247 -0.367311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510804 0.000000 3 C 2.512171 1.346724 0.000000 4 C 2.919910 2.404303 1.395818 0.000000 5 C 2.610097 2.852539 2.418278 1.361053 0.000000 6 C 1.563487 2.521690 2.827035 2.447495 1.498894 7 Cl 2.821799 3.900249 4.265383 3.818352 2.774320 8 N 3.964186 4.339259 3.784942 2.485818 1.487789 9 O 4.923404 5.016342 4.180751 2.790227 2.321061 10 O 4.246376 4.974589 4.684004 3.515892 2.281195 11 H 4.014491 3.377454 2.151990 1.095261 2.114030 12 H 3.493421 2.100259 1.094506 2.153084 3.392542 13 H 2.226012 1.094811 2.123581 3.395528 3.946832 14 N 1.529284 2.482323 3.424795 3.777944 3.383684 15 O 2.348982 2.967721 4.084445 4.724864 4.521715 16 O 2.306328 3.287291 3.881448 3.821782 3.161376 17 H 1.103519 2.154892 3.304761 3.819195 3.474708 6 7 8 9 10 6 C 0.000000 7 Cl 1.713035 0.000000 8 N 2.585609 3.253281 0.000000 9 O 3.620659 4.196679 1.221661 0.000000 10 O 2.807412 3.143713 1.224908 2.201478 0.000000 11 H 3.437937 4.659000 2.675760 2.487456 3.851727 12 H 3.915608 5.293954 4.638814 4.823908 5.632221 13 H 3.515088 4.757442 5.432939 6.083271 6.051065 14 N 2.520135 3.804801 4.540429 5.600393 4.576154 15 O 3.638743 4.800360 5.735582 6.763938 5.785603 16 O 2.559646 3.835281 3.989770 5.103296 3.817200 17 H 2.188795 2.790261 4.755936 5.716280 4.946962 11 12 13 14 15 11 H 0.000000 12 H 2.460699 0.000000 13 H 4.271442 2.422388 0.000000 14 N 4.802581 4.313240 2.919605 0.000000 15 O 5.732973 4.790897 2.956107 1.213891 0.000000 16 O 4.736286 4.824856 3.935697 1.223707 2.202959 17 H 4.902057 4.188376 2.505788 2.155659 2.610173 16 17 16 O 0.000000 17 H 3.069485 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485848 -0.093875 -0.551078 2 6 0 -1.584051 1.368959 -0.915772 3 6 0 -0.561481 2.232243 -0.764914 4 6 0 0.682357 1.841051 -0.266774 5 6 0 0.965114 0.553194 0.070770 6 6 0 0.012187 -0.509892 -0.385807 7 17 0 0.606296 -1.836051 -1.292904 8 7 0 2.286276 0.171618 0.638614 9 8 0 3.220261 0.938966 0.461684 10 8 0 2.295919 -0.919718 1.194753 11 1 0 1.466041 2.595959 -0.142078 12 1 0 -0.723670 3.281428 -1.031087 13 1 0 -2.556986 1.717349 -1.277206 14 7 0 -2.223252 -0.341747 0.765548 15 8 0 -3.433102 -0.243442 0.754121 16 8 0 -1.477578 -0.629399 1.692199 17 1 0 -1.947239 -0.712309 -1.340008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0381156 0.5614880 0.4930292 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.3956454022 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 8.59D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999151 -0.038805 -0.007540 -0.011579 Ang= -4.72 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.03811167 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023526672 0.039047047 0.003405881 2 6 -0.014004745 -0.005878827 0.001256856 3 6 -0.029842856 0.000147067 0.024496376 4 6 0.025332708 -0.009836804 0.004076313 5 6 -0.027415551 0.013149838 -0.048779145 6 6 0.022733930 0.008297846 0.038094533 7 17 -0.003178493 -0.030545755 0.004368681 8 7 -0.005896226 0.012729301 -0.004710602 9 8 -0.002811856 -0.005826436 0.001407745 10 8 0.002079998 -0.001957434 0.001430182 11 1 -0.000488603 0.001364432 -0.005540423 12 1 0.002339974 0.001419748 -0.005561134 13 1 0.003925735 -0.004196521 -0.004671350 14 7 -0.006062613 -0.008181206 -0.007184435 15 8 0.009806842 0.004182310 0.000591725 16 8 -0.002248195 -0.005556051 -0.001750991 17 1 0.002203279 -0.008358555 -0.000930212 ------------------------------------------------------------------- Cartesian Forces: Max 0.048779145 RMS 0.015116471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053131346 RMS 0.009491480 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-02 DEPred=-5.01D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3297D+00 Trust test= 9.22D-01 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00360 0.00498 0.00877 Eigenvalues --- 0.01055 0.01306 0.01566 0.01791 0.02688 Eigenvalues --- 0.02841 0.02852 0.05425 0.06053 0.06589 Eigenvalues --- 0.14780 0.15728 0.15993 0.16084 0.17327 Eigenvalues --- 0.19043 0.22042 0.22498 0.23301 0.23574 Eigenvalues --- 0.24668 0.24962 0.25000 0.25000 0.27583 Eigenvalues --- 0.29309 0.30683 0.30789 0.32004 0.33150 Eigenvalues --- 0.33218 0.33306 0.33575 0.52378 0.53800 Eigenvalues --- 0.56943 0.93620 0.94377 0.95890 0.96626 RFO step: Lambda=-3.36012517D-02 EMin= 2.30014480D-03 Quartic linear search produced a step of 0.85311. Iteration 1 RMS(Cart)= 0.11020843 RMS(Int)= 0.03072118 Iteration 2 RMS(Cart)= 0.04220446 RMS(Int)= 0.00598094 Iteration 3 RMS(Cart)= 0.00096792 RMS(Int)= 0.00589595 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00589595 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00589595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85501 0.00109 0.00209 -0.00264 0.00227 2.85728 R2 2.95456 -0.02098 -0.06484 -0.10239 -0.16384 2.79072 R3 2.88993 0.01145 0.02137 0.04499 0.06637 2.95630 R4 2.08535 -0.00655 -0.01954 -0.01919 -0.03873 2.04661 R5 2.54494 0.00258 0.00576 0.00773 0.01279 2.55773 R6 2.06889 -0.00518 -0.01517 -0.01465 -0.02982 2.03907 R7 2.63771 0.03155 0.08490 0.05120 0.13258 2.77029 R8 2.06832 -0.00589 -0.01579 -0.01773 -0.03352 2.03480 R9 2.57202 0.01451 0.03159 0.02928 0.05805 2.63007 R10 2.06974 -0.00395 -0.01305 -0.01003 -0.02308 2.04667 R11 2.83250 -0.05313 -0.15261 -0.23031 -0.38231 2.45019 R12 2.81151 -0.00557 -0.00395 -0.02471 -0.02866 2.78286 R13 3.23717 -0.02678 -0.08382 -0.08555 -0.16936 3.06780 R14 2.30860 -0.00253 -0.00103 -0.00415 -0.00518 2.30343 R15 2.31474 -0.00083 0.00962 -0.00676 0.00286 2.31760 R16 2.29392 -0.01055 -0.01521 -0.01147 -0.02668 2.26724 R17 2.31247 0.00139 0.00789 -0.00173 0.00616 2.31863 A1 1.92349 0.01228 0.03843 0.04962 0.09031 2.01380 A2 1.91072 -0.00551 -0.01436 -0.04287 -0.05701 1.85372 A3 1.92077 0.00060 0.01058 0.03991 0.04325 1.96402 A4 1.90484 -0.00638 -0.02852 -0.02184 -0.04869 1.85616 A5 1.90399 0.00008 0.00346 0.02315 0.01672 1.92071 A6 1.89976 -0.00128 -0.00932 -0.04947 -0.05720 1.84256 A7 2.14632 -0.00758 -0.03176 -0.03845 -0.06574 2.08058 A8 2.03261 0.00101 0.00469 0.00403 0.00641 2.03902 A9 2.10339 0.00654 0.02679 0.03347 0.05751 2.16090 A10 2.13761 -0.01301 -0.03560 -0.04470 -0.08193 2.05568 A11 2.06545 0.00815 0.01320 0.04243 0.05640 2.12185 A12 2.08001 0.00486 0.02238 0.00221 0.02535 2.10537 A13 2.13984 -0.00222 0.00732 0.00077 0.00468 2.14452 A14 2.07725 0.00526 0.01727 0.01761 0.03653 2.11378 A15 2.06610 -0.00305 -0.02460 -0.01841 -0.04143 2.02467 A16 2.05272 0.00351 -0.00240 0.02193 0.02015 2.07286 A17 2.11977 -0.00042 0.03071 -0.02526 0.00511 2.12489 A18 2.09314 -0.00275 -0.02633 0.00783 -0.01953 2.07361 A19 2.04050 0.00921 0.03358 0.03299 0.06082 2.10131 A20 2.07409 -0.00726 -0.00760 0.00397 -0.02338 2.05071 A21 2.08275 0.00266 0.00228 0.05546 0.03921 2.12195 A22 2.05164 -0.00479 0.00923 -0.03386 -0.04714 2.00450 A23 1.99192 0.00486 0.05836 -0.01205 0.02381 2.01573 A24 2.23873 0.00030 -0.01886 0.02467 -0.01794 2.22079 A25 2.04806 -0.00660 -0.01964 -0.02619 -0.04590 2.00217 A26 1.97820 0.01034 0.05115 0.02433 0.07541 2.05361 A27 2.25686 -0.00373 -0.03113 0.00170 -0.02949 2.22737 D1 -0.27911 0.00500 0.02083 0.03664 0.05711 -0.22200 D2 2.90702 0.00558 0.02850 0.05989 0.08820 2.99522 D3 1.81616 0.00130 0.00103 0.01353 0.01336 1.82951 D4 -1.28090 0.00188 0.00870 0.03679 0.04444 -1.23645 D5 -2.37970 -0.00333 -0.01279 -0.04936 -0.06615 -2.44585 D6 0.80643 -0.00275 -0.00512 -0.02611 -0.03507 0.77137 D7 0.51513 -0.00007 -0.00324 -0.02916 -0.03643 0.47870 D8 -2.19085 -0.01183 -0.06533 -0.26435 -0.32891 -2.51976 D9 -1.58369 0.00314 0.00782 0.00675 0.01224 -1.57145 D10 1.99352 -0.00862 -0.05427 -0.22844 -0.28024 1.71328 D11 2.62579 0.00839 0.03433 0.06582 0.09834 2.72413 D12 -0.08019 -0.00338 -0.02775 -0.16937 -0.19414 -0.27433 D13 1.20617 -0.00442 -0.01837 -0.00686 -0.02788 1.17829 D14 -1.94685 -0.00355 -0.00209 -0.02040 -0.02514 -1.97198 D15 -2.97037 0.00332 0.00212 0.01415 0.01924 -2.95113 D16 0.15980 0.00419 0.01840 0.00061 0.02198 0.18178 D17 -0.89403 -0.00105 -0.01672 0.00043 -0.01660 -0.91063 D18 2.23614 -0.00018 -0.00043 -0.01311 -0.01386 2.22229 D19 0.00936 -0.00111 -0.00719 -0.01328 -0.02254 -0.01318 D20 -3.11613 -0.00112 -0.00491 -0.00869 -0.01306 -3.12920 D21 3.10466 -0.00187 -0.01564 -0.03827 -0.05749 3.04718 D22 -0.02083 -0.00188 -0.01335 -0.03368 -0.04801 -0.06884 D23 0.03034 -0.00027 0.00107 0.00823 0.01120 0.04154 D24 -3.11301 -0.00083 -0.00262 -0.01050 -0.01059 -3.12361 D25 -3.12748 -0.00024 -0.00130 0.00396 0.00211 -3.12537 D26 0.01235 -0.00080 -0.00499 -0.01477 -0.01969 -0.00734 D27 0.23357 -0.00124 -0.00879 -0.02268 -0.02836 0.20521 D28 -3.10849 0.00037 -0.00131 0.00387 0.00545 -3.10303 D29 -2.90627 -0.00068 -0.00506 -0.00410 -0.00767 -2.91394 D30 0.03486 0.00093 0.00242 0.02245 0.02614 0.06100 D31 -0.51714 0.00244 0.01433 0.03842 0.04999 -0.46715 D32 2.18659 0.01170 0.07372 0.26142 0.33877 2.52536 D33 2.82173 0.00059 -0.00022 0.01629 0.01440 2.83613 D34 -0.75773 0.00985 0.05917 0.23929 0.30318 -0.45455 D35 -0.34098 0.00466 0.12737 -0.22167 -0.09030 -0.43128 D36 2.84250 -0.00368 -0.11367 0.26927 0.15273 2.99523 D37 2.59559 0.00702 0.13819 -0.19305 -0.05200 2.54359 D38 -0.50411 -0.00132 -0.10285 0.29789 0.19103 -0.31308 Item Value Threshold Converged? Maximum Force 0.053131 0.000450 NO RMS Force 0.009491 0.000300 NO Maximum Displacement 0.728900 0.001800 NO RMS Displacement 0.146485 0.001200 NO Predicted change in Energy=-4.027266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151564 0.133685 0.105212 2 6 0 -0.093760 0.021507 1.592959 3 6 0 0.964801 -0.035907 2.434445 4 6 0 2.307428 -0.002463 1.846807 5 6 0 2.530517 0.133252 0.479750 6 6 0 1.537019 0.464339 -0.284756 7 17 0 1.743040 1.421243 -1.579883 8 7 0 3.888687 0.115928 -0.089191 9 8 0 4.771871 0.446265 0.683229 10 8 0 3.947624 0.083043 -1.313756 11 1 0 3.192120 -0.061934 2.468722 12 1 0 0.834178 -0.127378 3.499339 13 1 0 -1.119814 -0.080336 1.910996 14 7 0 -0.149505 -1.279354 -0.494820 15 8 0 -1.301664 -1.610301 -0.445250 16 8 0 0.791907 -1.911780 -0.963034 17 1 0 -0.542004 0.809343 -0.379954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512005 0.000000 3 C 2.472942 1.353493 0.000000 4 C 2.774787 2.414687 1.465976 0.000000 5 C 2.408255 2.852814 2.510161 1.391773 0.000000 6 C 1.476785 2.526134 2.823426 2.314087 1.296582 7 Cl 2.651442 3.924286 4.340941 3.753356 2.553651 8 N 3.742218 4.324168 3.865347 2.502496 1.472624 9 O 4.666802 4.968137 4.218178 2.762019 2.272234 10 O 4.052913 4.978510 4.791700 3.561841 2.286346 11 H 3.856090 3.401606 2.227735 1.083049 2.105190 12 H 3.471918 2.125446 1.076768 2.217415 3.473241 13 H 2.218797 1.079031 2.149789 3.428728 3.926703 14 N 1.564404 2.460522 3.371710 3.626319 3.182414 15 O 2.335887 2.876825 3.988511 4.567736 4.310593 16 O 2.394811 3.324922 3.884798 3.719879 3.047383 17 H 1.083022 2.171174 3.302385 3.706313 3.261376 6 7 8 9 10 6 C 0.000000 7 Cl 1.623411 0.000000 8 N 2.385367 2.920584 0.000000 9 O 3.376623 3.904622 1.218921 0.000000 10 O 2.648630 2.592642 1.226423 2.190722 0.000000 11 H 3.255452 4.548720 2.657021 2.437594 3.859916 12 H 3.894032 5.387277 4.718768 4.874932 5.736175 13 H 3.489521 4.757826 5.396698 6.041247 6.008714 14 N 2.434944 3.471644 4.291659 5.346541 4.394683 15 O 3.519660 4.443858 5.481458 6.510818 5.583613 16 O 2.580929 3.520539 3.803321 4.910262 3.749783 17 H 2.109603 2.652484 4.494039 5.431339 4.642871 11 12 13 14 15 11 H 0.000000 12 H 2.574168 0.000000 13 H 4.347893 2.518558 0.000000 14 N 4.629379 4.271766 2.857813 0.000000 15 O 5.575192 4.724475 2.815272 1.199772 0.000000 16 O 4.578199 4.806105 3.907546 1.226965 2.177620 17 H 4.776794 4.221403 2.524648 2.128357 2.536932 16 17 16 O 0.000000 17 H 3.086067 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354012 -0.034820 -0.636563 2 6 0 -1.730459 1.423910 -0.765235 3 6 0 -0.812193 2.371952 -0.465324 4 6 0 0.507864 1.925027 -0.010576 5 6 0 0.862154 0.581901 0.076148 6 6 0 0.088375 -0.303996 -0.469360 7 17 0 0.687612 -1.640272 -1.169892 8 7 0 2.179041 0.158998 0.581702 9 8 0 3.062691 0.990848 0.467876 10 8 0 2.313429 -1.046858 0.760490 11 1 0 1.277523 2.637547 0.259487 12 1 0 -1.042852 3.421566 -0.532673 13 1 0 -2.754428 1.641321 -1.027012 14 7 0 -2.052348 -0.552996 0.663891 15 8 0 -3.249931 -0.597331 0.606593 16 8 0 -1.335349 -0.871983 1.607078 17 1 0 -1.753587 -0.639085 -1.441634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1175997 0.6271896 0.5159545 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.9386768120 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 7.51D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998153 -0.052854 -0.005573 -0.029437 Ang= -6.97 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.03883560 A.U. after 17 cycles NFock= 17 Conv=0.92D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003374962 0.009738052 0.017208843 2 6 0.006839601 -0.002927087 -0.010910299 3 6 0.021713775 0.002865258 -0.015497017 4 6 -0.016054811 -0.009271645 0.012267036 5 6 0.064674502 -0.039239506 0.060067068 6 6 -0.072317552 0.021966380 -0.034536140 7 17 -0.011352719 0.023706826 -0.043799988 8 7 0.002901160 0.042939723 -0.008385022 9 8 0.013189792 -0.013539421 0.009561340 10 8 0.012888613 -0.022926419 0.008843189 11 1 0.001851317 -0.000905129 0.004730804 12 1 0.002403380 0.000161567 0.005668166 13 1 -0.004428736 -0.002024500 0.002095751 14 7 0.008355103 -0.021638393 -0.015239243 15 8 -0.014655216 0.000039836 0.002926996 16 8 -0.005003699 0.010417514 0.006755335 17 1 -0.007629549 0.000636943 -0.001756817 ------------------------------------------------------------------- Cartesian Forces: Max 0.072317552 RMS 0.022186453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129362013 RMS 0.019497674 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.24D-04 DEPred=-4.03D-02 R= 1.80D-02 Trust test= 1.80D-02 RLast= 9.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00280 0.00505 0.00662 Eigenvalues --- 0.01291 0.01485 0.01615 0.02624 0.02753 Eigenvalues --- 0.02842 0.02909 0.04646 0.06556 0.06879 Eigenvalues --- 0.15248 0.15859 0.16079 0.16113 0.17140 Eigenvalues --- 0.20142 0.22190 0.23436 0.23744 0.24638 Eigenvalues --- 0.24961 0.24990 0.25000 0.27607 0.28872 Eigenvalues --- 0.30177 0.30634 0.31979 0.33106 0.33215 Eigenvalues --- 0.33289 0.33492 0.50198 0.51327 0.53786 Eigenvalues --- 0.58157 0.93731 0.94598 0.95933 0.96895 RFO step: Lambda=-3.61903830D-02 EMin= 2.30012317D-03 Quartic linear search produced a step of -0.45855. Iteration 1 RMS(Cart)= 0.11893687 RMS(Int)= 0.01238466 Iteration 2 RMS(Cart)= 0.01400990 RMS(Int)= 0.00551971 Iteration 3 RMS(Cart)= 0.00030442 RMS(Int)= 0.00551291 Iteration 4 RMS(Cart)= 0.00000777 RMS(Int)= 0.00551291 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00551291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85728 -0.00523 -0.00104 -0.00842 -0.01001 2.84726 R2 2.79072 0.01758 0.07513 -0.04523 0.02916 2.81988 R3 2.95630 0.01441 -0.03043 0.04943 0.01900 2.97530 R4 2.04661 0.00607 0.01776 -0.00611 0.01165 2.05826 R5 2.55773 0.00584 -0.00587 0.00815 0.00230 2.56003 R6 2.03907 0.00502 0.01367 -0.00432 0.00936 2.04843 R7 2.77029 -0.02400 -0.06079 0.01228 -0.04796 2.72233 R8 2.03480 0.00530 0.01537 -0.00610 0.00927 2.04406 R9 2.63007 0.00267 -0.02662 0.01979 -0.00624 2.62383 R10 2.04667 0.00428 0.01058 -0.00201 0.00857 2.05524 R11 2.45019 0.12936 0.17531 0.03468 0.21020 2.66038 R12 2.78286 0.02278 0.01314 0.00968 0.02282 2.80567 R13 3.06780 0.04748 0.07766 0.00150 0.07916 3.14696 R14 2.30343 0.01195 0.00237 0.00256 0.00493 2.30836 R15 2.31760 -0.00760 -0.00131 -0.00866 -0.00997 2.30763 R16 2.26724 0.01418 0.01223 -0.00022 0.01201 2.27925 R17 2.31863 -0.01179 -0.00282 -0.00694 -0.00977 2.30886 A1 2.01380 -0.00142 -0.04141 0.04342 0.00196 2.01576 A2 1.85372 -0.00486 0.02614 -0.04486 -0.01839 1.83533 A3 1.96402 0.00176 -0.01983 0.03231 0.01407 1.97809 A4 1.85616 0.00892 0.02233 -0.00609 0.01500 1.87115 A5 1.92071 -0.00032 -0.00767 0.02108 0.01723 1.93795 A6 1.84256 -0.00408 0.02623 -0.06210 -0.03629 1.80628 A7 2.08058 0.01336 0.03014 -0.00780 0.02135 2.10193 A8 2.03902 -0.00562 -0.00294 -0.00678 -0.00924 2.02978 A9 2.16090 -0.00775 -0.02637 0.01242 -0.01322 2.14768 A10 2.05568 0.01461 0.03757 -0.01172 0.02597 2.08165 A11 2.12185 -0.00418 -0.02586 0.02584 -0.00010 2.12175 A12 2.10537 -0.01049 -0.01162 -0.01452 -0.02621 2.07916 A13 2.14452 0.00574 -0.00215 0.00939 0.00788 2.15240 A14 2.11378 -0.00575 -0.01675 0.00434 -0.01270 2.10107 A15 2.02467 0.00003 0.01900 -0.01407 0.00465 2.02932 A16 2.07286 -0.01244 -0.00924 -0.00176 -0.01047 2.06239 A17 2.12489 -0.03638 -0.00234 -0.07086 -0.07352 2.05136 A18 2.07361 0.04902 0.00895 0.07867 0.08750 2.16111 A19 2.10131 -0.02079 -0.02789 -0.01270 -0.03962 2.06170 A20 2.05071 -0.01719 0.01072 -0.03628 -0.02152 2.02919 A21 2.12195 0.03771 -0.01798 0.08429 0.07035 2.19230 A22 2.00450 0.00069 0.02161 0.00714 0.00071 2.00522 A23 2.01573 0.02236 -0.01092 0.05761 0.01865 2.03438 A24 2.22079 -0.00894 0.00823 0.03211 0.01190 2.23269 A25 2.00217 -0.00224 0.02105 -0.02242 -0.00143 2.00074 A26 2.05361 -0.00616 -0.03458 0.01040 -0.02424 2.02937 A27 2.22737 0.00841 0.01352 0.01219 0.02565 2.25302 D1 -0.22200 -0.00427 -0.02619 0.03127 0.00567 -0.21633 D2 2.99522 -0.00379 -0.04044 0.06098 0.02072 3.01594 D3 1.82951 0.00271 -0.00612 0.01785 0.01284 1.84236 D4 -1.23645 0.00318 -0.02038 0.04757 0.02789 -1.20856 D5 -2.44585 -0.00416 0.03033 -0.06660 -0.03426 -2.48011 D6 0.77137 -0.00369 0.01608 -0.03688 -0.01921 0.75216 D7 0.47870 -0.00328 0.01670 -0.04527 -0.02721 0.45149 D8 -2.51976 -0.00440 0.15082 -0.32496 -0.17198 -2.69174 D9 -1.57145 -0.00253 -0.00561 -0.01015 -0.01568 -1.58712 D10 1.71328 -0.00364 0.12850 -0.28984 -0.16045 1.55283 D11 2.72413 -0.00232 -0.04509 0.05548 0.01048 2.73460 D12 -0.27433 -0.00344 0.08902 -0.22421 -0.13430 -0.40862 D13 1.17829 -0.00114 0.01279 -0.02733 -0.01381 1.16447 D14 -1.97198 -0.00038 0.01153 -0.00806 0.00420 -1.96778 D15 -2.95113 -0.00062 -0.00882 -0.00399 -0.01353 -2.96467 D16 0.18178 0.00015 -0.01008 0.01528 0.00448 0.18627 D17 -0.91063 0.00122 0.00761 -0.01199 -0.00439 -0.91502 D18 2.22229 0.00198 0.00635 0.00728 0.01362 2.23591 D19 -0.01318 -0.00425 0.01034 -0.02726 -0.01639 -0.02958 D20 -3.12920 -0.00122 0.00599 -0.00914 -0.00359 -3.13279 D21 3.04718 -0.00457 0.02636 -0.06014 -0.03216 3.01501 D22 -0.06884 -0.00154 0.02202 -0.04202 -0.01936 -0.08820 D23 0.04154 0.00163 -0.00514 0.02109 0.01489 0.05644 D24 -3.12361 0.00273 0.00486 0.00310 0.00715 -3.11646 D25 -3.12537 -0.00129 -0.00097 0.00377 0.00278 -3.12259 D26 -0.00734 -0.00019 0.00903 -0.01423 -0.00497 -0.01230 D27 0.20521 -0.00123 0.01300 -0.03221 -0.01940 0.18581 D28 -3.10303 0.00492 -0.00250 0.01773 0.01435 -3.08868 D29 -2.91394 -0.00220 0.00352 -0.01528 -0.01172 -2.92567 D30 0.06100 0.00394 -0.01199 0.03466 0.02203 0.08303 D31 -0.46715 0.00328 -0.02292 0.05106 0.02841 -0.43874 D32 2.52536 -0.00038 -0.15534 0.33191 0.17930 2.70466 D33 2.83613 0.00539 -0.00660 0.01684 0.00863 2.84476 D34 -0.45455 0.00172 -0.13902 0.29770 0.15952 -0.29503 D35 -0.43128 0.01886 0.04141 0.15149 0.19044 -0.24085 D36 2.99523 -0.02572 -0.07003 -0.17163 -0.23988 2.75535 D37 2.54359 0.01933 0.02384 0.19401 0.21608 2.75967 D38 -0.31308 -0.02526 -0.08760 -0.12911 -0.21424 -0.52732 Item Value Threshold Converged? Maximum Force 0.129362 0.000450 NO RMS Force 0.019498 0.000300 NO Maximum Displacement 0.420830 0.001800 NO RMS Displacement 0.122033 0.001200 NO Predicted change in Energy=-4.312290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097478 0.165969 0.099073 2 6 0 -0.068669 -0.001618 1.587183 3 6 0 1.015654 -0.045029 2.398110 4 6 0 2.332183 0.033878 1.818593 5 6 0 2.558243 0.218964 0.461208 6 6 0 1.462998 0.561673 -0.354222 7 17 0 1.550677 1.378867 -1.802577 8 7 0 3.967129 0.212424 -0.007116 9 8 0 4.803590 0.307123 0.878042 10 8 0 4.149011 -0.042200 -1.187491 11 1 0 3.215604 -0.022728 2.450418 12 1 0 0.918041 -0.172771 3.467769 13 1 0 -1.079161 -0.169716 1.941674 14 7 0 -0.202628 -1.254059 -0.511155 15 8 0 -1.344744 -1.622268 -0.389757 16 8 0 0.742122 -1.831366 -1.027830 17 1 0 -0.663520 0.802008 -0.351108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506706 0.000000 3 C 2.484580 1.354711 0.000000 4 C 2.822783 2.412239 1.440596 0.000000 5 C 2.487833 2.866556 2.490154 1.388472 0.000000 6 C 1.492214 2.536208 2.853688 2.398994 1.407813 7 Cl 2.683129 4.002311 4.467606 3.941145 2.735926 8 N 3.871386 4.344567 3.816098 2.457263 1.484698 9 O 4.772232 4.933265 4.096715 2.658411 2.285411 10 O 4.255995 5.048691 4.761772 3.513288 2.305853 11 H 3.909877 3.395889 2.200685 1.087584 2.108908 12 H 3.483702 2.130608 1.081673 2.182265 3.447191 13 H 2.211864 1.083981 2.147587 3.419629 3.946335 14 N 1.574459 2.447361 3.377838 3.675837 3.276843 15 O 2.348777 2.857126 3.978865 4.597763 4.398589 16 O 2.382189 3.292970 3.873356 3.756269 3.117593 17 H 1.089187 2.180972 3.330961 3.777812 3.373360 6 7 8 9 10 6 C 0.000000 7 Cl 1.665301 0.000000 8 N 2.552083 3.228546 0.000000 9 O 3.569709 4.349229 1.221531 0.000000 10 O 2.876398 3.024748 1.221147 2.194750 0.000000 11 H 3.358445 4.777491 2.580612 2.258953 3.755797 12 H 3.929885 5.530312 4.638980 4.694089 5.668127 13 H 3.502662 4.830484 5.422993 5.997120 6.094400 14 N 2.468972 3.416746 4.448764 5.424885 4.567581 15 O 3.557285 4.402992 5.632806 6.567486 5.771857 16 O 2.588445 3.399940 3.952165 4.970010 3.851428 17 H 2.140059 2.709649 4.680689 5.625390 4.957084 11 12 13 14 15 11 H 0.000000 12 H 2.517203 0.000000 13 H 4.327289 2.513522 0.000000 14 N 4.687366 4.272812 2.821432 0.000000 15 O 5.605523 4.701249 2.759712 1.206128 0.000000 16 O 4.635460 4.795028 3.859547 1.221798 2.192229 17 H 4.855548 4.246805 2.524649 2.113161 2.518467 16 17 16 O 0.000000 17 H 3.060791 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400211 0.040545 -0.631485 2 6 0 -1.604187 1.527203 -0.767149 3 6 0 -0.574228 2.382753 -0.561087 4 6 0 0.710577 1.858198 -0.174521 5 6 0 0.977191 0.500332 -0.060633 6 6 0 0.020715 -0.408215 -0.552196 7 17 0 0.331704 -1.963540 -1.059619 8 7 0 2.326858 0.103308 0.413816 9 8 0 3.157786 0.998665 0.408167 10 8 0 2.427997 -1.011415 0.902042 11 1 0 1.543699 2.530192 0.018274 12 1 0 -0.701951 3.453522 -0.645673 13 1 0 -2.620653 1.858042 -0.947029 14 7 0 -2.087713 -0.346660 0.730988 15 8 0 -3.287056 -0.219462 0.742911 16 8 0 -1.343761 -0.720680 1.625099 17 1 0 -1.952949 -0.539866 -1.369002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0503262 0.6130914 0.4914613 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 911.1835785390 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 7.94D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998143 0.042787 -0.016533 0.040081 Ang= 6.98 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06768107 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003541321 0.013752500 0.014855290 2 6 0.000122872 -0.002119768 -0.007806904 3 6 0.009726045 0.000844730 -0.004935858 4 6 -0.009884419 -0.002373820 0.008812079 5 6 -0.014135379 0.014362666 -0.010736746 6 6 0.011791577 -0.006993050 0.007947242 7 17 0.004814922 -0.000959802 -0.006978884 8 7 -0.000144794 -0.012963748 0.001852563 9 8 0.005512715 0.005351004 -0.001178108 10 8 -0.001243010 0.006805157 -0.000420897 11 1 -0.000559191 -0.001899952 0.000696445 12 1 0.000066059 -0.000190780 0.002085071 13 1 -0.001251033 -0.000363699 0.001231077 14 7 0.004661628 -0.020000597 -0.011276304 15 8 -0.002361535 0.001783140 0.000612910 16 8 -0.007800324 0.003609760 0.003700858 17 1 -0.002857457 0.001356259 0.001540165 ------------------------------------------------------------------- Cartesian Forces: Max 0.020000597 RMS 0.007117651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016921967 RMS 0.004191842 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.88D-02 DEPred=-4.31D-02 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 4.2426D-01 1.9164D+00 Trust test= 6.69D-01 RLast= 6.39D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00276 0.00503 0.00592 Eigenvalues --- 0.01185 0.01489 0.01608 0.01971 0.02672 Eigenvalues --- 0.02842 0.02858 0.04443 0.06528 0.07076 Eigenvalues --- 0.15260 0.15839 0.16071 0.16170 0.17063 Eigenvalues --- 0.20202 0.22213 0.23416 0.23799 0.24866 Eigenvalues --- 0.24923 0.24979 0.24999 0.27519 0.28893 Eigenvalues --- 0.30068 0.30654 0.31971 0.33115 0.33216 Eigenvalues --- 0.33295 0.33518 0.50203 0.51811 0.54265 Eigenvalues --- 0.56846 0.93597 0.94346 0.95902 0.96523 RFO step: Lambda=-9.96298403D-03 EMin= 2.29958798D-03 Quartic linear search produced a step of -0.09939. Iteration 1 RMS(Cart)= 0.13099686 RMS(Int)= 0.00779464 Iteration 2 RMS(Cart)= 0.00946020 RMS(Int)= 0.00277063 Iteration 3 RMS(Cart)= 0.00008973 RMS(Int)= 0.00276965 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00276965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 -0.00507 0.00100 -0.01723 -0.01627 2.83099 R2 2.81988 0.00611 -0.00290 0.06183 0.05814 2.87801 R3 2.97530 0.01692 -0.00189 0.04152 0.03964 3.01493 R4 2.05826 0.00215 -0.00116 0.01201 0.01085 2.06912 R5 2.56003 0.00147 -0.00023 0.00013 0.00059 2.56062 R6 2.04843 0.00163 -0.00093 0.00905 0.00812 2.05654 R7 2.72233 -0.00971 0.00477 -0.02483 -0.01931 2.70302 R8 2.04406 0.00208 -0.00092 0.01148 0.01056 2.05463 R9 2.62383 0.00616 0.00062 0.00661 0.00736 2.63119 R10 2.05524 0.00005 -0.00085 0.00318 0.00233 2.05757 R11 2.66038 -0.01417 -0.02089 0.09044 0.06892 2.72930 R12 2.80567 0.00384 -0.00227 0.02992 0.02765 2.83333 R13 3.14696 0.00585 -0.00787 0.05739 0.04952 3.19649 R14 2.30836 0.00334 -0.00049 0.00676 0.00627 2.31463 R15 2.30763 -0.00120 0.00099 0.00235 0.00334 2.31098 R16 2.27925 0.00175 -0.00119 0.00584 0.00464 2.28389 R17 2.30886 -0.00930 0.00097 -0.00829 -0.00732 2.30154 A1 2.01576 -0.00032 -0.00019 0.00739 0.00543 2.02119 A2 1.83533 -0.00284 0.00183 -0.00681 -0.00454 1.83079 A3 1.97809 0.00018 -0.00140 -0.01871 -0.01963 1.95846 A4 1.87115 0.00415 -0.00149 0.02627 0.02484 1.89599 A5 1.93795 0.00052 -0.00171 0.00705 0.00626 1.94421 A6 1.80628 -0.00177 0.00361 -0.01555 -0.01246 1.79382 A7 2.10193 0.00007 -0.00212 0.01701 0.01377 2.11570 A8 2.02978 0.00059 0.00092 -0.00092 0.00045 2.03023 A9 2.14768 -0.00065 0.00131 -0.01486 -0.01300 2.13469 A10 2.08165 0.00027 -0.00258 0.01991 0.01693 2.09858 A11 2.12175 0.00011 0.00001 -0.01486 -0.01484 2.10691 A12 2.07916 -0.00034 0.00260 -0.00411 -0.00149 2.07767 A13 2.15240 -0.00070 -0.00078 0.00964 0.00789 2.16029 A14 2.10107 -0.00079 0.00126 -0.01486 -0.01313 2.08794 A15 2.02932 0.00149 -0.00046 0.00528 0.00530 2.03462 A16 2.06239 0.00255 0.00104 0.00583 0.00420 2.06659 A17 2.05136 0.00449 0.00731 0.00690 0.01513 2.06650 A18 2.16111 -0.00691 -0.00870 -0.00700 -0.01478 2.14632 A19 2.06170 -0.00057 0.00394 0.00066 0.00132 2.06301 A20 2.02919 0.00675 0.00214 0.01430 0.01853 2.04772 A21 2.19230 -0.00618 -0.00699 -0.01497 -0.01986 2.17244 A22 2.00522 0.00822 -0.00007 0.04650 0.03263 2.03785 A23 2.03438 -0.00380 -0.00185 0.02191 0.00625 2.04064 A24 2.23269 -0.00244 -0.00118 -0.02670 -0.04193 2.19076 A25 2.00074 -0.00434 0.00014 -0.01047 -0.01042 1.99032 A26 2.02937 0.00335 0.00241 0.01069 0.01301 2.04238 A27 2.25302 0.00099 -0.00255 -0.00001 -0.00265 2.25038 D1 -0.21633 0.00030 -0.00056 0.04605 0.04618 -0.17015 D2 3.01594 0.00021 -0.00206 0.03221 0.03068 3.04662 D3 1.84236 0.00333 -0.00128 0.07814 0.07711 1.91946 D4 -1.20856 0.00324 -0.00277 0.06431 0.06161 -1.14695 D5 -2.48011 -0.00033 0.00340 0.04697 0.05099 -2.42912 D6 0.75216 -0.00042 0.00191 0.03313 0.03550 0.78765 D7 0.45149 -0.00277 0.00270 -0.14456 -0.14148 0.31001 D8 -2.69174 -0.00273 0.01709 -0.15175 -0.13476 -2.82650 D9 -1.58712 -0.00189 0.00156 -0.15851 -0.15660 -1.74372 D10 1.55283 -0.00184 0.01595 -0.16571 -0.14988 1.40296 D11 2.73460 -0.00230 -0.00104 -0.15792 -0.15874 2.57586 D12 -0.40862 -0.00226 0.01335 -0.16512 -0.15203 -0.56065 D13 1.16447 -0.00016 0.00137 0.01392 0.01605 1.18052 D14 -1.96778 -0.00069 -0.00042 -0.00743 -0.00709 -1.97487 D15 -2.96467 0.00010 0.00134 0.03274 0.03331 -2.93135 D16 0.18627 -0.00042 -0.00045 0.01139 0.01018 0.19644 D17 -0.91502 0.00163 0.00044 0.04468 0.04514 -0.86989 D18 2.23591 0.00111 -0.00135 0.02334 0.02200 2.25791 D19 -0.02958 0.00176 0.00163 0.02862 0.03095 0.00137 D20 -3.13279 0.00068 0.00036 0.00020 0.00085 -3.13194 D21 3.01501 0.00193 0.00320 0.04433 0.04822 3.06323 D22 -0.08820 0.00084 0.00192 0.01591 0.01812 -0.07008 D23 0.05644 -0.00024 -0.00148 -0.02068 -0.02233 0.03411 D24 -3.11646 -0.00024 -0.00071 -0.01829 -0.01953 -3.13599 D25 -3.12259 0.00082 -0.00028 0.00677 0.00696 -3.11563 D26 -0.01230 0.00083 0.00049 0.00916 0.00977 -0.00254 D27 0.18581 -0.00159 0.00193 -0.07173 -0.07072 0.11509 D28 -3.08868 -0.00115 -0.00143 -0.02673 -0.02827 -3.11695 D29 -2.92567 -0.00156 0.00117 -0.07369 -0.07313 -2.99880 D30 0.08303 -0.00112 -0.00219 -0.02869 -0.03069 0.05234 D31 -0.43874 0.00365 -0.00282 0.15622 0.15324 -0.28550 D32 2.70466 0.00359 -0.01782 0.16413 0.14596 2.85062 D33 2.84476 0.00219 -0.00086 0.10695 0.10619 2.95095 D34 -0.29503 0.00213 -0.01585 0.11486 0.09891 -0.19612 D35 -0.24085 -0.00639 -0.01893 -0.13729 -0.15499 -0.39584 D36 2.75535 0.00654 0.02384 0.13626 0.15902 2.91437 D37 2.75967 -0.00507 -0.02148 -0.08838 -0.10877 2.65090 D38 -0.52732 0.00786 0.02129 0.18518 0.20525 -0.32208 Item Value Threshold Converged? Maximum Force 0.016922 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.478406 0.001800 NO RMS Displacement 0.130972 0.001200 NO Predicted change in Energy=-7.061647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099529 0.144925 0.100743 2 6 0 -0.048187 -0.028366 1.581431 3 6 0 1.035361 -0.095195 2.392324 4 6 0 2.352785 0.001171 1.843613 5 6 0 2.615154 0.203975 0.491314 6 6 0 1.503666 0.469020 -0.392030 7 17 0 1.649641 1.125706 -1.944014 8 7 0 4.044668 0.254128 0.041904 9 8 0 4.879913 0.540585 0.890765 10 8 0 4.249304 0.186532 -1.161872 11 1 0 3.216591 -0.059028 2.503717 12 1 0 0.918891 -0.230036 3.464887 13 1 0 -1.061666 -0.169054 1.952121 14 7 0 -0.349369 -1.253386 -0.522655 15 8 0 -1.524914 -1.498578 -0.386086 16 8 0 0.511307 -1.914661 -1.075187 17 1 0 -0.638667 0.841412 -0.310161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498094 0.000000 3 C 2.486922 1.355024 0.000000 4 C 2.852266 2.415425 1.430376 0.000000 5 C 2.546448 2.887164 2.489796 1.392364 0.000000 6 C 1.522978 2.559333 2.879284 2.436798 1.444282 7 Cl 2.746964 4.079616 4.546621 4.013117 2.777162 8 N 3.947088 4.381941 3.834374 2.484474 1.499332 9 O 4.861353 5.008682 4.176060 2.754135 2.324221 10 O 4.337806 5.102971 4.800115 3.558663 2.324603 11 H 3.941060 3.392687 2.184372 1.088817 2.116757 12 H 3.482730 2.126809 1.087262 2.176704 3.450769 13 H 2.207840 1.088276 2.144005 3.420414 3.973929 14 N 1.595434 2.453276 3.428700 3.804573 3.455493 15 O 2.361550 2.865897 4.030391 4.717770 4.561653 16 O 2.407128 3.305867 3.950787 3.947258 3.371752 17 H 1.094929 2.164094 3.314065 3.780679 3.411163 6 7 8 9 10 6 C 0.000000 7 Cl 1.691508 0.000000 8 N 2.586730 3.231048 0.000000 9 O 3.612441 4.337395 1.224850 0.000000 10 O 2.865482 2.872636 1.222915 2.176314 0.000000 11 H 3.405628 4.862226 2.616161 2.393280 3.816194 12 H 3.963136 5.623899 4.660655 4.786404 5.715950 13 H 3.533145 4.920108 5.468333 6.077206 6.166830 14 N 2.533275 3.417072 4.679625 5.706267 4.861044 15 O 3.611616 4.403612 5.854519 6.841808 6.064901 16 O 2.670845 3.360728 4.293737 5.383114 4.288956 17 H 2.175998 2.826067 4.733126 5.655744 5.004651 11 12 13 14 15 11 H 0.000000 12 H 2.496502 0.000000 13 H 4.315073 2.492947 0.000000 14 N 4.827162 4.307693 2.794219 0.000000 15 O 5.736300 4.734065 2.729366 1.208584 0.000000 16 O 4.854945 4.859666 3.832229 1.217924 2.189561 17 H 4.857131 4.221963 2.513541 2.125330 2.503348 16 17 16 O 0.000000 17 H 3.082798 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388524 0.119342 -0.652849 2 6 0 -1.552064 1.607782 -0.698507 3 6 0 -0.521991 2.436951 -0.402674 4 6 0 0.753218 1.900388 -0.039467 5 6 0 1.037494 0.537869 -0.001953 6 6 0 0.038421 -0.386042 -0.485887 7 17 0 0.342999 -1.999844 -0.890950 8 7 0 2.407849 0.106828 0.427382 9 8 0 3.307019 0.930220 0.310011 10 8 0 2.559342 -1.078497 0.687335 11 1 0 1.572599 2.575753 0.201404 12 1 0 -0.652268 3.516040 -0.429745 13 1 0 -2.553918 1.976964 -0.909074 14 7 0 -2.246003 -0.348987 0.608423 15 8 0 -3.438273 -0.203018 0.474774 16 8 0 -1.632611 -0.810669 1.553906 17 1 0 -1.893460 -0.378325 -1.487258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0869260 0.5867939 0.4533631 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 900.5066041016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 7.25D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999866 -0.009652 0.010584 0.007928 Ang= -1.88 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06814551 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016293713 0.014251069 0.006269912 2 6 -0.002551317 -0.002092661 -0.006801210 3 6 0.005679079 0.001688222 0.002971809 4 6 -0.001574623 -0.001313761 0.003150600 5 6 -0.027890114 0.003316022 -0.023628508 6 6 0.020960418 -0.007232167 0.014999042 7 17 -0.002860928 -0.007161993 0.009807592 8 7 0.003906318 0.030184964 -0.008939483 9 8 -0.006623490 -0.010816949 0.007736460 10 8 -0.005050857 -0.011393564 0.002499483 11 1 0.000038582 -0.001472239 -0.000452354 12 1 0.000972470 -0.000006893 -0.001572946 13 1 0.001209110 -0.000235015 -0.000387720 14 7 -0.001525008 -0.017177657 -0.014581710 15 8 0.001546246 0.003248687 0.002816622 16 8 -0.003903518 0.006459020 0.005958368 17 1 0.001373919 -0.000245086 0.000154042 ------------------------------------------------------------------- Cartesian Forces: Max 0.030184964 RMS 0.009765831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037401114 RMS 0.006074288 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.64D-04 DEPred=-7.06D-03 R= 6.58D-02 Trust test= 6.58D-02 RLast= 6.01D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00280 0.00451 0.00506 Eigenvalues --- 0.01185 0.01383 0.01594 0.02672 0.02823 Eigenvalues --- 0.02840 0.04348 0.06164 0.06991 0.08458 Eigenvalues --- 0.15390 0.15749 0.15985 0.16121 0.18283 Eigenvalues --- 0.21353 0.22093 0.22942 0.23762 0.24634 Eigenvalues --- 0.24946 0.24981 0.25781 0.26676 0.28782 Eigenvalues --- 0.30445 0.30888 0.31941 0.33052 0.33216 Eigenvalues --- 0.33289 0.34087 0.47448 0.51619 0.53837 Eigenvalues --- 0.56069 0.93590 0.94151 0.95284 0.96424 RFO step: Lambda=-9.30114144D-03 EMin= 2.28953854D-03 Quartic linear search produced a step of -0.48544. Iteration 1 RMS(Cart)= 0.06325410 RMS(Int)= 0.00289065 Iteration 2 RMS(Cart)= 0.00370407 RMS(Int)= 0.00070583 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00070581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83099 -0.00428 0.00790 -0.02542 -0.01764 2.81335 R2 2.87801 -0.01338 -0.02822 0.00498 -0.02332 2.85469 R3 3.01493 0.00991 -0.01924 0.08129 0.06205 3.07698 R4 2.06912 -0.00114 -0.00527 0.00542 0.00015 2.06927 R5 2.56062 0.00098 -0.00029 0.00343 0.00320 2.56383 R6 2.05654 -0.00123 -0.00394 0.00355 -0.00039 2.05615 R7 2.70302 -0.00714 0.00938 -0.02376 -0.01421 2.68881 R8 2.05463 -0.00166 -0.00513 0.00420 -0.00093 2.05370 R9 2.63119 0.00078 -0.00357 0.01640 0.01293 2.64412 R10 2.05757 -0.00016 -0.00113 0.00009 -0.00104 2.05652 R11 2.72930 -0.03740 -0.03346 -0.09452 -0.12809 2.60121 R12 2.83333 -0.00753 -0.01342 0.00661 -0.00681 2.82652 R13 3.19649 -0.01203 -0.02404 0.01086 -0.01318 3.18330 R14 2.31463 -0.00168 -0.00304 0.00386 0.00081 2.31544 R15 2.31098 -0.00268 -0.00162 -0.00413 -0.00575 2.30522 R16 2.28389 -0.00184 -0.00225 0.00125 -0.00100 2.28289 R17 2.30154 -0.00897 0.00355 -0.01591 -0.01235 2.28919 A1 2.02119 0.00197 -0.00264 0.02399 0.02092 2.04211 A2 1.83079 -0.00083 0.00220 -0.02557 -0.02366 1.80713 A3 1.95846 0.00016 0.00953 -0.00658 0.00262 1.96107 A4 1.89599 -0.00029 -0.01206 0.02883 0.01762 1.91361 A5 1.94421 -0.00083 -0.00304 0.00963 0.00628 1.95049 A6 1.79382 -0.00050 0.00605 -0.03872 -0.03274 1.76108 A7 2.11570 -0.00243 -0.00669 -0.00235 -0.00935 2.10635 A8 2.03023 0.00124 -0.00022 0.00488 0.00490 2.03513 A9 2.13469 0.00120 0.00631 -0.00156 0.00487 2.13955 A10 2.09858 -0.00565 -0.00822 -0.01019 -0.01842 2.08016 A11 2.10691 0.00364 0.00721 0.01319 0.02042 2.12733 A12 2.07767 0.00201 0.00072 -0.00277 -0.00201 2.07566 A13 2.16029 -0.00191 -0.00383 -0.00005 -0.00386 2.15643 A14 2.08794 0.00115 0.00637 -0.00712 -0.00077 2.08718 A15 2.03462 0.00077 -0.00257 0.00713 0.00456 2.03918 A16 2.06659 0.00634 -0.00204 0.03194 0.02966 2.09625 A17 2.06650 -0.00724 -0.00735 -0.01485 -0.02212 2.04438 A18 2.14632 0.00092 0.00718 -0.01266 -0.00535 2.14097 A19 2.06301 0.00228 -0.00064 0.00685 0.00586 2.06888 A20 2.04772 -0.00442 -0.00900 0.00533 -0.00349 2.04423 A21 2.17244 0.00214 0.00964 -0.01217 -0.00236 2.17008 A22 2.03785 -0.00910 -0.01584 0.01706 -0.00193 2.03592 A23 2.04064 -0.00001 -0.00304 -0.00964 -0.01582 2.02482 A24 2.19076 0.01247 0.02035 0.01033 0.02752 2.21828 A25 1.99032 -0.00362 0.00506 -0.02759 -0.02288 1.96744 A26 2.04238 -0.00182 -0.00632 0.01110 0.00443 2.04681 A27 2.25038 0.00546 0.00128 0.01701 0.01794 2.26832 D1 -0.17015 0.00114 -0.02242 0.06726 0.04412 -0.12603 D2 3.04662 0.00092 -0.01489 0.05312 0.03751 3.08413 D3 1.91946 0.00133 -0.03743 0.09927 0.06140 1.98086 D4 -1.14695 0.00112 -0.02991 0.08513 0.05479 -1.09216 D5 -2.42912 0.00037 -0.02475 0.03744 0.01219 -2.41693 D6 0.78765 0.00015 -0.01723 0.02331 0.00558 0.79323 D7 0.31001 -0.00156 0.06868 -0.17710 -0.10882 0.20119 D8 -2.82650 -0.00162 0.06542 -0.17921 -0.11402 -2.94052 D9 -1.74372 -0.00154 0.07602 -0.18045 -0.10490 -1.84862 D10 1.40296 -0.00160 0.07276 -0.18256 -0.11010 1.29285 D11 2.57586 -0.00033 0.07706 -0.15545 -0.07891 2.49695 D12 -0.56065 -0.00039 0.07380 -0.15756 -0.08411 -0.64476 D13 1.18052 -0.00156 -0.00779 -0.02290 -0.03021 1.15031 D14 -1.97487 0.00026 0.00344 0.01348 0.01740 -1.95747 D15 -2.93135 0.00014 -0.01617 0.00653 -0.00972 -2.94108 D16 0.19644 0.00196 -0.00494 0.04292 0.03788 0.23433 D17 -0.86989 -0.00119 -0.02191 0.01064 -0.01166 -0.88155 D18 2.25791 0.00062 -0.01068 0.04703 0.03595 2.29386 D19 0.00137 0.00051 -0.01502 0.03254 0.01658 0.01795 D20 -3.13194 0.00037 -0.00041 -0.00006 -0.00124 -3.13318 D21 3.06323 0.00073 -0.02341 0.04781 0.02354 3.08677 D22 -0.07008 0.00059 -0.00879 0.01521 0.00572 -0.06436 D23 0.03411 0.00004 0.01084 -0.02217 -0.01171 0.02240 D24 -3.13599 0.00022 0.00948 -0.02392 -0.01454 3.13266 D25 -3.11563 0.00018 -0.00338 0.00996 0.00568 -3.10995 D26 -0.00254 0.00037 -0.00474 0.00821 0.00286 0.00032 D27 0.11509 -0.00103 0.03433 -0.09083 -0.05655 0.05854 D28 -3.11695 -0.00077 0.01373 -0.03855 -0.02502 3.14122 D29 -2.99880 -0.00121 0.03550 -0.08893 -0.05372 -3.05252 D30 0.05234 -0.00096 0.01490 -0.03665 -0.02219 0.03016 D31 -0.28550 0.00165 -0.07439 0.19068 0.11643 -0.16907 D32 2.85062 0.00170 -0.07086 0.19302 0.12203 2.97265 D33 2.95095 0.00181 -0.05155 0.13582 0.08386 3.03481 D34 -0.19612 0.00186 -0.04802 0.13816 0.08946 -0.10665 D35 -0.39584 0.01061 0.07524 0.03966 0.11502 -0.28082 D36 2.91437 -0.01082 -0.07720 -0.06771 -0.14450 2.76987 D37 2.65090 0.01115 0.05280 0.09692 0.14932 2.80022 D38 -0.32208 -0.01028 -0.09964 -0.01045 -0.11020 -0.43227 Item Value Threshold Converged? Maximum Force 0.037401 0.000450 NO RMS Force 0.006074 0.000300 NO Maximum Displacement 0.294270 0.001800 NO RMS Displacement 0.063598 0.001200 NO Predicted change in Energy=-8.936462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140902 0.155055 0.108352 2 6 0 -0.028531 -0.053902 1.572603 3 6 0 1.051206 -0.131303 2.390446 4 6 0 2.353562 0.011847 1.835558 5 6 0 2.593597 0.257122 0.479092 6 6 0 1.539204 0.441446 -0.386373 7 17 0 1.697592 0.969985 -1.977978 8 7 0 4.021154 0.383131 0.050834 9 8 0 4.846777 0.566402 0.937439 10 8 0 4.243172 0.193271 -1.133542 11 1 0 3.223854 -0.040762 2.486822 12 1 0 0.950457 -0.291100 3.460673 13 1 0 -1.045512 -0.204732 1.928828 14 7 0 -0.394254 -1.239318 -0.540175 15 8 0 -1.576621 -1.412806 -0.363249 16 8 0 0.424242 -1.950397 -1.080446 17 1 0 -0.586792 0.865214 -0.298071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488758 0.000000 3 C 2.473581 1.356720 0.000000 4 C 2.810625 2.397464 1.422857 0.000000 5 C 2.482656 2.857981 2.486588 1.399206 0.000000 6 C 1.510636 2.557488 2.876961 2.405143 1.376499 7 Cl 2.727667 4.078538 4.551239 3.986400 2.710755 8 N 3.887374 4.348186 3.815628 2.470619 1.495727 9 O 4.796025 4.955486 4.123637 2.707448 2.320034 10 O 4.286301 5.062781 4.765761 3.524074 2.307761 11 H 3.898724 3.378457 2.176668 1.088264 2.125308 12 H 3.477425 2.139973 1.086771 2.168289 3.448228 13 H 2.202534 1.088070 2.148187 3.407243 3.944383 14 N 1.628268 2.450061 3.450448 3.841876 3.493636 15 O 2.372863 2.826787 4.016286 4.723423 4.570439 16 O 2.434430 3.292471 3.968536 4.009458 3.465747 17 H 1.095010 2.157743 3.302152 3.731795 3.329961 6 7 8 9 10 6 C 0.000000 7 Cl 1.684532 0.000000 8 N 2.520838 3.139970 0.000000 9 O 3.564847 4.310441 1.225280 0.000000 10 O 2.816255 2.792191 1.219870 2.189184 0.000000 11 H 3.365385 4.825507 2.597963 2.324461 3.768396 12 H 3.960177 5.632714 4.637970 4.720522 5.673041 13 H 3.529654 4.916067 5.435398 6.024664 6.124271 14 N 2.566492 3.365132 4.741039 5.736931 4.889796 15 O 3.625900 4.359531 5.893380 6.846101 6.086281 16 O 2.728698 3.309927 4.434289 5.474026 4.379767 17 H 2.169617 2.837513 4.646214 5.580273 4.947532 11 12 13 14 15 11 H 0.000000 12 H 2.485837 0.000000 13 H 4.308796 2.517519 0.000000 14 N 4.867232 4.325986 2.755083 0.000000 15 O 5.748909 4.718763 2.644831 1.208053 0.000000 16 O 4.920358 4.863324 3.776672 1.211388 2.192448 17 H 4.805980 4.222364 2.512824 2.127144 2.484629 16 17 16 O 0.000000 17 H 3.092243 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332568 0.162362 -0.664308 2 6 0 -1.510812 1.640106 -0.634234 3 6 0 -0.479985 2.455097 -0.296785 4 6 0 0.786162 1.882219 0.008512 5 6 0 1.046082 0.508336 -0.043094 6 6 0 0.070300 -0.363398 -0.470505 7 17 0 0.330884 -1.995290 -0.797112 8 7 0 2.430292 0.062338 0.306550 9 8 0 3.300325 0.925068 0.313669 10 8 0 2.546576 -1.102770 0.648726 11 1 0 1.619745 2.530378 0.271855 12 1 0 -0.590417 3.535652 -0.261055 13 1 0 -2.513805 2.014001 -0.829437 14 7 0 -2.285624 -0.361338 0.547583 15 8 0 -3.458690 -0.163153 0.337750 16 8 0 -1.738851 -0.843708 1.514960 17 1 0 -1.823192 -0.298941 -1.527750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1168665 0.5920262 0.4499904 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 904.8790413941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 6.22D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 -0.005059 0.004828 0.005400 Ang= -1.01 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07517245 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008739135 0.007830226 0.001548788 2 6 -0.003428552 -0.000695318 -0.006494082 3 6 0.008332723 0.001798675 0.003238132 4 6 -0.001390430 -0.000420438 0.005852673 5 6 0.004913938 0.003638052 0.004179058 6 6 -0.012171548 -0.000172101 -0.004306786 7 17 -0.005972916 -0.001546104 0.000627200 8 7 0.005845200 -0.009707316 0.001781579 9 8 -0.006076763 0.003165812 -0.000710856 10 8 0.002225217 0.002594549 0.000360799 11 1 0.000279339 -0.000929971 -0.000944471 12 1 -0.000474764 -0.000445071 -0.001543798 13 1 0.001112947 0.000167813 -0.000184016 14 7 -0.002516561 -0.014246010 -0.005201789 15 8 0.001633831 0.002063458 -0.000957410 16 8 -0.002694775 0.006461236 0.002516889 17 1 0.001643979 0.000442509 0.000238091 ------------------------------------------------------------------- Cartesian Forces: Max 0.014246010 RMS 0.004587518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012903847 RMS 0.003547882 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.03D-03 DEPred=-8.94D-03 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 3.5676D-01 1.4225D+00 Trust test= 7.86D-01 RLast= 4.74D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00309 0.00439 0.00509 Eigenvalues --- 0.01175 0.01385 0.01599 0.02668 0.02814 Eigenvalues --- 0.02841 0.04143 0.05939 0.07328 0.11209 Eigenvalues --- 0.15048 0.15769 0.16016 0.16129 0.17378 Eigenvalues --- 0.20061 0.22154 0.22547 0.23859 0.24696 Eigenvalues --- 0.24965 0.24977 0.25098 0.26581 0.27691 Eigenvalues --- 0.29386 0.30707 0.31936 0.33063 0.33216 Eigenvalues --- 0.33291 0.33579 0.50013 0.52141 0.53834 Eigenvalues --- 0.58897 0.93581 0.94127 0.94824 0.96361 RFO step: Lambda=-4.71483341D-03 EMin= 2.30150049D-03 Quartic linear search produced a step of -0.09245. Iteration 1 RMS(Cart)= 0.08817881 RMS(Int)= 0.00437473 Iteration 2 RMS(Cart)= 0.00523278 RMS(Int)= 0.00112504 Iteration 3 RMS(Cart)= 0.00001912 RMS(Int)= 0.00112494 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81335 -0.00262 0.00163 -0.01346 -0.01201 2.80134 R2 2.85469 -0.00942 0.00216 -0.05331 -0.05154 2.80315 R3 3.07698 0.00753 -0.00574 0.04458 0.03884 3.11582 R4 2.06927 -0.00089 -0.00001 -0.00540 -0.00541 2.06386 R5 2.56383 0.00533 -0.00030 0.00999 0.00990 2.57373 R6 2.05615 -0.00112 0.00004 -0.00547 -0.00544 2.05072 R7 2.68881 -0.00495 0.00131 0.00028 0.00198 2.69079 R8 2.05370 -0.00141 0.00009 -0.00646 -0.00638 2.04732 R9 2.64412 0.00193 -0.00120 0.01160 0.01060 2.65471 R10 2.05652 -0.00030 0.00010 -0.00297 -0.00288 2.05365 R11 2.60121 0.01290 0.01184 -0.01273 -0.00108 2.60012 R12 2.82652 0.00116 0.00063 0.00081 0.00144 2.82796 R13 3.18330 -0.00164 0.00122 -0.02225 -0.02103 3.16227 R14 2.31544 -0.00414 -0.00008 -0.00345 -0.00353 2.31192 R15 2.30522 -0.00035 0.00053 -0.00018 0.00036 2.30558 R16 2.28289 -0.00204 0.00009 -0.00436 -0.00426 2.27863 R17 2.28919 -0.00674 0.00114 -0.00920 -0.00805 2.28114 A1 2.04211 0.00072 -0.00193 0.02205 0.01931 2.06142 A2 1.80713 0.00131 0.00219 0.00319 0.00541 1.81254 A3 1.96107 0.00001 -0.00024 0.00117 0.00151 1.96258 A4 1.91361 -0.00120 -0.00163 -0.00492 -0.00655 1.90705 A5 1.95049 -0.00079 -0.00058 -0.01096 -0.01132 1.93916 A6 1.76108 -0.00008 0.00303 -0.01545 -0.01265 1.74843 A7 2.10635 0.00191 0.00086 0.00117 0.00120 2.10755 A8 2.03513 -0.00076 -0.00045 -0.00049 -0.00070 2.03443 A9 2.13955 -0.00113 -0.00045 0.00103 0.00085 2.14040 A10 2.08016 -0.00014 0.00170 -0.01233 -0.01079 2.06937 A11 2.12733 -0.00058 -0.00189 0.00450 0.00270 2.13002 A12 2.07566 0.00072 0.00019 0.00784 0.00811 2.08377 A13 2.15643 -0.00116 0.00036 -0.00368 -0.00359 2.15284 A14 2.08718 0.00137 0.00007 0.00902 0.00914 2.09632 A15 2.03918 -0.00019 -0.00042 -0.00483 -0.00521 2.03397 A16 2.09625 -0.00089 -0.00274 0.00696 0.00329 2.09954 A17 2.04438 -0.00933 0.00204 -0.03786 -0.03551 2.00887 A18 2.14097 0.01023 0.00049 0.03244 0.03329 2.17426 A19 2.06888 -0.00038 -0.00054 0.00575 0.00362 2.07249 A20 2.04423 -0.00925 0.00032 -0.03965 -0.03881 2.00542 A21 2.17008 0.00963 0.00022 0.03390 0.03455 2.20463 A22 2.03592 -0.00786 0.00018 -0.03362 -0.03275 2.00317 A23 2.02482 0.00727 0.00146 0.03059 0.03274 2.05756 A24 2.21828 0.00115 -0.00254 0.00502 0.00316 2.22144 A25 1.96744 0.00035 0.00212 -0.00760 -0.01088 1.95656 A26 2.04681 -0.00344 -0.00041 -0.00043 -0.00623 2.04058 A27 2.26832 0.00316 -0.00166 0.01418 0.00704 2.27536 D1 -0.12603 0.00031 -0.00408 0.07526 0.07121 -0.05482 D2 3.08413 -0.00001 -0.00347 0.04780 0.04467 3.12879 D3 1.98086 0.00018 -0.00568 0.08423 0.07845 2.05931 D4 -1.09216 -0.00014 -0.00507 0.05677 0.05191 -1.04025 D5 -2.41693 0.00076 -0.00113 0.06856 0.06727 -2.34966 D6 0.79323 0.00044 -0.00052 0.04111 0.04072 0.83396 D7 0.20119 -0.00059 0.01006 -0.12231 -0.11233 0.08886 D8 -2.94052 -0.00027 0.01054 -0.08594 -0.07631 -3.01683 D9 -1.84862 -0.00187 0.00970 -0.13744 -0.12740 -1.97602 D10 1.29285 -0.00155 0.01018 -0.10107 -0.09138 1.20147 D11 2.49695 -0.00068 0.00729 -0.11021 -0.10278 2.39417 D12 -0.64476 -0.00036 0.00778 -0.07384 -0.06677 -0.71152 D13 1.15031 0.00080 0.00279 0.08816 0.09110 1.24142 D14 -1.95747 -0.00103 -0.00161 -0.08198 -0.08288 -2.04035 D15 -2.94108 0.00181 0.00090 0.11377 0.11393 -2.82714 D16 0.23433 -0.00002 -0.00350 -0.05637 -0.06005 0.17427 D17 -0.88155 0.00038 0.00108 0.09147 0.09230 -0.78924 D18 2.29386 -0.00145 -0.00332 -0.07867 -0.08168 2.21217 D19 0.01795 -0.00044 -0.00153 -0.00918 -0.01003 0.00792 D20 -3.13318 0.00012 0.00011 -0.00811 -0.00748 -3.14065 D21 3.08677 -0.00008 -0.00218 0.01990 0.01811 3.10487 D22 -0.06436 0.00048 -0.00053 0.02096 0.02066 -0.04370 D23 0.02240 -0.00009 0.00108 -0.01701 -0.01550 0.00689 D24 3.13266 0.00063 0.00134 0.00260 0.00396 3.13662 D25 -3.10995 -0.00062 -0.00053 -0.01803 -0.01796 -3.12791 D26 0.00032 0.00009 -0.00026 0.00159 0.00150 0.00182 D27 0.05854 -0.00013 0.00523 -0.03426 -0.02909 0.02945 D28 3.14122 0.00036 0.00231 -0.00476 -0.00327 3.13795 D29 -3.05252 -0.00085 0.00497 -0.05361 -0.04816 -3.10068 D30 0.03016 -0.00037 0.00205 -0.02410 -0.02233 0.00783 D31 -0.16907 0.00024 -0.01076 0.10324 0.09246 -0.07661 D32 2.97265 -0.00011 -0.01128 0.06404 0.05192 3.02457 D33 3.03481 0.00043 -0.00775 0.07455 0.06657 3.10138 D34 -0.10665 0.00009 -0.00827 0.03535 0.02603 -0.08063 D35 -0.28082 -0.00402 -0.01063 -0.10473 -0.11520 -0.39602 D36 2.76987 0.00214 0.01336 -0.08264 -0.06915 2.70072 D37 2.80022 -0.00395 -0.01380 -0.07542 -0.08935 2.71087 D38 -0.43227 0.00221 0.01019 -0.05333 -0.04330 -0.47558 Item Value Threshold Converged? Maximum Force 0.012904 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.348987 0.001800 NO RMS Displacement 0.088345 0.001200 NO Predicted change in Energy=-2.849515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166542 0.134372 0.128696 2 6 0 0.001190 -0.089109 1.584798 3 6 0 1.084612 -0.145737 2.408155 4 6 0 2.379895 0.024169 1.841696 5 6 0 2.600209 0.256089 0.473787 6 6 0 1.536319 0.364536 -0.391979 7 17 0 1.613236 0.792290 -2.007958 8 7 0 4.035355 0.412103 0.079456 9 8 0 4.782433 0.751078 0.987042 10 8 0 4.342936 0.148246 -1.071334 11 1 0 3.261419 -0.011748 2.476233 12 1 0 0.987998 -0.308869 3.474833 13 1 0 -1.012607 -0.242620 1.940177 14 7 0 -0.452029 -1.233411 -0.553323 15 8 0 -1.652258 -1.288337 -0.451437 16 8 0 0.311165 -1.921404 -1.186848 17 1 0 -0.532408 0.877505 -0.261180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482403 0.000000 3 C 2.473307 1.361957 0.000000 4 C 2.800973 2.395218 1.423904 0.000000 5 C 2.461024 2.847526 2.490035 1.404813 0.000000 6 C 1.483363 2.543632 2.881869 2.411799 1.375927 7 Cl 2.662906 4.035276 4.545480 3.999701 2.724094 8 N 3.879082 4.334946 3.800120 2.448782 1.496490 9 O 4.735350 4.891167 4.061739 2.651607 2.295767 10 O 4.345404 5.095306 4.775976 3.514921 2.331551 11 H 3.887228 3.380789 2.181989 1.086743 2.125729 12 H 3.473887 2.143436 1.083397 2.171504 3.453213 13 H 2.194078 1.085193 2.150980 3.404401 3.930833 14 N 1.648820 2.467062 3.509224 3.916302 3.548200 15 O 2.380901 2.884145 4.119862 4.820725 4.617875 16 O 2.444950 3.336976 4.083535 4.151744 3.569160 17 H 1.092145 2.150978 3.284377 3.692124 3.277136 6 7 8 9 10 6 C 0.000000 7 Cl 1.673403 0.000000 8 N 2.543560 3.220015 0.000000 9 O 3.548010 4.360680 1.223414 0.000000 10 O 2.895757 2.956911 1.220059 2.189401 0.000000 11 H 3.368115 4.844682 2.554049 2.261212 3.712211 12 H 3.963126 5.627119 4.618958 4.659435 5.668528 13 H 3.507793 4.853232 5.419674 5.956374 6.156608 14 N 2.555972 3.238016 4.821280 5.806076 5.016872 15 O 3.592012 4.173155 5.960058 6.901716 6.195999 16 O 2.712625 3.119895 4.573661 5.644484 4.533429 17 H 2.135387 2.768083 4.604030 5.460914 4.995713 11 12 13 14 15 11 H 0.000000 12 H 2.500785 0.000000 13 H 4.313694 2.522296 0.000000 14 N 4.945742 4.376586 2.741068 0.000000 15 O 5.860473 4.831760 2.687470 1.205797 0.000000 16 O 5.076312 4.978920 3.788003 1.207126 2.190121 17 H 4.762071 4.204392 2.516197 2.132551 2.445636 16 17 16 O 0.000000 17 H 3.066328 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277099 0.298503 -0.629984 2 6 0 -1.364346 1.774092 -0.517983 3 6 0 -0.274246 2.511615 -0.167743 4 6 0 0.954412 1.835660 0.079211 5 6 0 1.104646 0.442981 -0.027443 6 6 0 0.044488 -0.341469 -0.419716 7 17 0 0.093188 -1.981762 -0.747345 8 7 0 2.478234 -0.071852 0.268675 9 8 0 3.373567 0.751561 0.137862 10 8 0 2.584975 -1.224821 0.653141 11 1 0 1.841068 2.399909 0.355749 12 1 0 -0.314683 3.590605 -0.078887 13 1 0 -2.340294 2.216876 -0.688598 14 7 0 -2.333702 -0.247203 0.512120 15 8 0 -3.481386 -0.048054 0.200499 16 8 0 -1.871047 -0.895198 1.419427 17 1 0 -1.758007 -0.080233 -1.534455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1387379 0.5879512 0.4402017 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 904.2737210440 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.012769 -0.001515 0.030579 Ang= -3.80 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07536958 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983989 -0.001600210 0.010656192 2 6 0.000252318 0.001147014 -0.003424361 3 6 0.007899866 0.002094493 -0.003212070 4 6 -0.006244627 -0.001454961 0.003868314 5 6 0.006183898 -0.001415402 0.005081528 6 6 -0.003801201 0.003290013 0.000281671 7 17 0.005087970 0.001012048 -0.007254487 8 7 0.002475885 -0.002617141 -0.001617244 9 8 0.000847340 0.001987663 -0.000066842 10 8 -0.004346452 0.001564631 0.001002186 11 1 -0.000203615 -0.000265740 0.000252580 12 1 -0.000427000 -0.000761328 0.000658756 13 1 -0.000848891 -0.000258964 0.000866644 14 7 -0.007645410 0.003835550 -0.023250122 15 8 0.000304999 -0.004648308 0.007848244 16 8 0.000696088 -0.002221824 0.008583826 17 1 -0.001215158 0.000312467 -0.000274814 ------------------------------------------------------------------- Cartesian Forces: Max 0.023250122 RMS 0.004965839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008106124 RMS 0.003137190 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.97D-04 DEPred=-2.85D-03 R= 6.92D-02 Trust test= 6.92D-02 RLast= 4.36D-01 DXMaxT set to 1.78D-01 ITU= -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00335 0.00497 0.01129 Eigenvalues --- 0.01194 0.01380 0.01612 0.02662 0.02803 Eigenvalues --- 0.02839 0.04027 0.05770 0.07439 0.10408 Eigenvalues --- 0.15385 0.15888 0.16003 0.16070 0.18921 Eigenvalues --- 0.19490 0.22042 0.22678 0.24492 0.24543 Eigenvalues --- 0.24890 0.25045 0.25233 0.27092 0.28969 Eigenvalues --- 0.30574 0.31888 0.32938 0.33190 0.33229 Eigenvalues --- 0.33444 0.34090 0.48627 0.50773 0.53752 Eigenvalues --- 0.55287 0.93520 0.93716 0.94284 0.96417 RFO step: Lambda=-7.04432674D-03 EMin= 2.28155798D-03 Quartic linear search produced a step of -0.47905. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.06011352 RMS(Int)= 0.01157125 Iteration 2 RMS(Cart)= 0.01140865 RMS(Int)= 0.00638826 Iteration 3 RMS(Cart)= 0.00028004 RMS(Int)= 0.00638238 Iteration 4 RMS(Cart)= 0.00000723 RMS(Int)= 0.00638238 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00638238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80134 -0.00151 0.00575 -0.02108 -0.01523 2.78610 R2 2.80315 0.00612 0.02469 -0.06827 -0.04342 2.75973 R3 3.11582 0.00783 -0.01861 0.06643 0.04782 3.16364 R4 2.06386 0.00109 0.00259 -0.00576 -0.00317 2.06069 R5 2.57373 0.00264 -0.00474 0.01823 0.01342 2.58714 R6 2.05072 0.00111 0.00261 -0.00633 -0.00373 2.04699 R7 2.69079 -0.00642 -0.00095 -0.00821 -0.00933 2.68146 R8 2.04732 0.00080 0.00305 -0.00805 -0.00500 2.04233 R9 2.65471 0.00048 -0.00508 0.01333 0.00815 2.66286 R10 2.05365 -0.00001 0.00138 -0.00354 -0.00216 2.05148 R11 2.60012 0.00599 0.00052 0.03491 0.03550 2.63563 R12 2.82796 -0.00070 -0.00069 0.00295 0.00226 2.83021 R13 3.16227 0.00750 0.01008 -0.01669 -0.00661 3.15566 R14 2.31192 0.00102 0.00169 -0.00571 -0.00402 2.30789 R15 2.30558 -0.00238 -0.00017 0.00018 0.00001 2.30559 R16 2.27863 0.00057 0.00204 -0.00552 -0.00347 2.27515 R17 2.28114 -0.00280 0.00386 -0.01447 -0.01061 2.27053 A1 2.06142 -0.00269 -0.00925 0.01584 0.00693 2.06835 A2 1.81254 -0.00041 -0.00259 0.01479 0.01221 1.82475 A3 1.96258 0.00067 -0.00072 0.00093 -0.00006 1.96252 A4 1.90705 0.00340 0.00314 -0.00101 0.00190 1.90895 A5 1.93916 0.00082 0.00542 -0.01725 -0.01187 1.92729 A6 1.74843 -0.00147 0.00606 -0.01617 -0.01001 1.73842 A7 2.10755 0.00166 -0.00057 0.00793 0.00779 2.11534 A8 2.03443 -0.00030 0.00034 -0.00180 -0.00163 2.03280 A9 2.14040 -0.00137 -0.00040 -0.00524 -0.00581 2.13458 A10 2.06937 0.00233 0.00517 -0.00864 -0.00336 2.06600 A11 2.13002 -0.00157 -0.00129 -0.00385 -0.00524 2.12479 A12 2.08377 -0.00076 -0.00388 0.01258 0.00860 2.09237 A13 2.15284 -0.00098 0.00172 -0.00981 -0.00798 2.14485 A14 2.09632 0.00012 -0.00438 0.01451 0.01005 2.10636 A15 2.03397 0.00086 0.00249 -0.00443 -0.00203 2.03195 A16 2.09954 0.00110 -0.00157 0.00098 -0.00016 2.09938 A17 2.00887 0.00619 0.01701 -0.04621 -0.02934 1.97952 A18 2.17426 -0.00729 -0.01595 0.04574 0.02963 2.20389 A19 2.07249 -0.00147 -0.00173 -0.00052 -0.00154 2.07095 A20 2.00542 0.00811 0.01859 -0.04774 -0.02942 1.97600 A21 2.20463 -0.00660 -0.01655 0.04814 0.03137 2.23600 A22 2.00317 0.00384 0.01569 -0.04776 -0.03493 1.96823 A23 2.05756 -0.00595 -0.01568 0.04623 0.02768 2.08524 A24 2.22144 0.00228 -0.00152 0.00861 0.00421 2.22566 A25 1.95656 0.00166 0.00521 0.01224 -0.01469 1.94187 A26 2.04058 -0.00082 0.00299 0.00578 -0.02323 2.01735 A27 2.27536 0.00099 -0.00337 0.03694 -0.00069 2.27467 D1 -0.05482 -0.00093 -0.03411 0.04915 0.01513 -0.03970 D2 3.12879 -0.00076 -0.02140 0.02640 0.00491 3.13371 D3 2.05931 0.00150 -0.03758 0.06896 0.03157 2.09088 D4 -1.04025 0.00166 -0.02487 0.04621 0.02135 -1.01890 D5 -2.34966 -0.00014 -0.03222 0.05828 0.02626 -2.32340 D6 0.83396 0.00002 -0.01951 0.03553 0.01605 0.85000 D7 0.08886 0.00061 0.05381 -0.08118 -0.02730 0.06156 D8 -3.01683 -0.00012 0.03656 -0.07888 -0.04161 -3.05844 D9 -1.97602 0.00028 0.06103 -0.11081 -0.04997 -2.02599 D10 1.20147 -0.00044 0.04378 -0.10851 -0.06427 1.13720 D11 2.39417 -0.00021 0.04924 -0.08231 -0.03316 2.36101 D12 -0.71152 -0.00093 0.03198 -0.08001 -0.04747 -0.75899 D13 1.24142 -0.00582 -0.04364 -0.19853 -0.23876 1.00266 D14 -2.04035 0.00618 0.03970 0.16255 0.19830 -1.84205 D15 -2.82714 -0.00737 -0.05458 -0.17085 -0.22151 -3.04866 D16 0.17427 0.00463 0.02877 0.19023 0.21555 0.38982 D17 -0.78924 -0.00588 -0.04422 -0.19842 -0.23891 -1.02816 D18 2.21217 0.00613 0.03913 0.16266 0.19815 2.41032 D19 0.00792 0.00049 0.00480 -0.00626 -0.00163 0.00629 D20 -3.14065 0.00062 0.00358 0.00865 0.01204 -3.12861 D21 3.10487 0.00035 -0.00867 0.01801 0.00932 3.11420 D22 -0.04370 0.00048 -0.00990 0.03292 0.02299 -0.02071 D23 0.00689 0.00021 0.00743 -0.00864 -0.00137 0.00552 D24 3.13662 0.00003 -0.00190 0.01982 0.01802 -3.12854 D25 -3.12791 0.00009 0.00860 -0.02308 -0.01472 3.14055 D26 0.00182 -0.00009 -0.00072 0.00538 0.00468 0.00650 D27 0.02945 -0.00031 0.01394 -0.02549 -0.01146 0.01799 D28 3.13795 -0.00049 0.00157 -0.00877 -0.00677 3.13118 D29 -3.10068 -0.00013 0.02307 -0.05313 -0.03016 -3.13084 D30 0.00783 -0.00031 0.01070 -0.03641 -0.02547 -0.01765 D31 -0.07661 -0.00016 -0.04429 0.06950 0.02527 -0.05134 D32 3.02457 0.00100 -0.02487 0.06459 0.04046 3.06503 D33 3.10138 -0.00025 -0.03189 0.05304 0.02120 3.12258 D34 -0.08063 0.00091 -0.01247 0.04813 0.03639 -0.04424 D35 -0.39602 -0.00182 0.05519 -0.14777 -0.09255 -0.48858 D36 2.70072 0.00196 0.03313 0.00890 0.04180 2.74252 D37 2.71087 -0.00182 0.04281 -0.13131 -0.08827 2.62259 D38 -0.47558 0.00197 0.02074 0.02537 0.04608 -0.42950 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.274557 0.001800 NO RMS Displacement 0.063446 0.001200 NO Predicted change in Energy=-5.801735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180263 0.160943 0.103189 2 6 0 0.011379 -0.083181 1.547338 3 6 0 1.091988 -0.164679 2.383975 4 6 0 2.387839 -0.000405 1.829676 5 6 0 2.608477 0.248651 0.460396 6 6 0 1.529799 0.365905 -0.415920 7 17 0 1.558483 0.755280 -2.039539 8 7 0 4.056365 0.400321 0.108721 9 8 0 4.727259 0.820213 1.038844 10 8 0 4.419532 0.200717 -1.038809 11 1 0 3.271429 -0.069796 2.456556 12 1 0 0.978964 -0.355057 3.441806 13 1 0 -1.003944 -0.223269 1.897853 14 7 0 -0.500030 -1.180214 -0.632475 15 8 0 -1.650377 -1.320671 -0.306148 16 8 0 0.279020 -1.969492 -1.094807 17 1 0 -0.492437 0.933886 -0.269844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474343 0.000000 3 C 2.477752 1.369057 0.000000 4 C 2.807166 2.394605 1.418966 0.000000 5 C 2.455913 2.834868 2.484097 1.409127 0.000000 6 C 1.460387 2.522233 2.883159 2.431690 1.394713 7 Cl 2.616106 3.995277 4.542182 4.028613 2.758412 8 N 3.883490 4.320337 3.779357 2.430277 1.497685 9 O 4.688844 4.828480 3.999324 2.602253 2.269477 10 O 4.390574 5.118649 4.787642 3.520857 2.351560 11 H 3.891900 3.384492 2.182712 1.085599 2.127339 12 H 3.471390 2.144562 1.080752 2.170177 3.450881 13 H 2.184212 1.083219 2.152365 3.399781 3.916449 14 N 1.674127 2.493312 3.558763 3.974157 3.591495 15 O 2.390394 2.779968 4.011688 4.755212 4.603064 16 O 2.446161 3.257412 4.002523 4.108165 3.572840 17 H 1.090468 2.142523 3.280244 3.684681 3.258599 6 7 8 9 10 6 C 0.000000 7 Cl 1.669903 0.000000 8 N 2.580692 3.313674 0.000000 9 O 3.542102 4.418349 1.221285 0.000000 10 O 2.960715 3.081331 1.220064 2.189775 0.000000 11 H 3.387363 4.881578 2.519815 2.218438 3.689024 12 H 3.962985 5.622618 4.598962 4.604911 5.676469 13 H 3.481454 4.798608 5.403386 5.888416 6.182057 14 N 2.560778 3.156492 4.879364 5.841196 5.125833 15 O 3.601404 4.196546 5.975018 6.860513 6.300413 16 O 2.734852 3.154985 4.618748 5.667606 4.675124 17 H 2.105559 2.714773 4.595607 5.382455 5.025563 11 12 13 14 15 11 H 0.000000 12 H 2.511470 0.000000 13 H 4.314454 2.516562 0.000000 14 N 4.999904 4.412264 2.751769 0.000000 15 O 5.781124 4.678997 2.545542 1.203959 0.000000 16 O 5.017523 4.865921 3.694767 1.201511 2.183008 17 H 4.754715 4.195562 2.509891 2.144989 2.534792 16 17 16 O 0.000000 17 H 3.115336 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247574 0.255155 -0.657331 2 6 0 -1.345148 1.721908 -0.544189 3 6 0 -0.265070 2.478224 -0.175765 4 6 0 0.962092 1.817083 0.089621 5 6 0 1.117323 0.420514 -0.015904 6 6 0 0.046074 -0.378021 -0.415893 7 17 0 0.037261 -2.023276 -0.701610 8 7 0 2.504104 -0.049691 0.298432 9 8 0 3.354570 0.793893 0.060506 10 8 0 2.680842 -1.203707 0.652787 11 1 0 1.839032 2.378806 0.396164 12 1 0 -0.329870 3.552650 -0.078634 13 1 0 -2.317957 2.157431 -0.737391 14 7 0 -2.365174 -0.326987 0.444840 15 8 0 -3.468542 0.094711 0.211886 16 8 0 -1.906131 -0.787915 1.455016 17 1 0 -1.689246 -0.121494 -1.580468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1451290 0.5822405 0.4375420 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 903.2614492329 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.68D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999940 0.010577 -0.000978 0.002757 Ang= 1.26 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06912961 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008566770 0.003895249 0.003721621 2 6 0.002259216 -0.001184088 0.003437626 3 6 0.000355673 0.002428068 -0.008663390 4 6 -0.006941641 -0.002463954 -0.002481133 5 6 -0.003005816 -0.006558124 -0.001818268 6 6 0.015850248 0.001735321 0.007603749 7 17 0.012330093 0.001961900 -0.011339502 8 7 -0.006134990 0.015849579 -0.010151369 9 8 0.009957110 -0.002113781 0.003419519 10 8 -0.006314322 -0.004830074 0.003266407 11 1 -0.000647447 0.000009006 0.001021620 12 1 -0.000547351 -0.000217756 0.002566004 13 1 -0.001611185 -0.000620509 0.001689045 14 7 0.003346696 -0.020266682 0.036262278 15 8 -0.008399336 0.006472695 -0.013363592 16 8 0.001543210 0.003401230 -0.016172495 17 1 -0.003473388 0.002501922 0.001001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.036262278 RMS 0.008668344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020092154 RMS 0.006731707 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.24D-03 DEPred=-5.80D-03 R=-1.08D+00 Trust test=-1.08D+00 RLast= 5.87D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00275 0.00354 0.00502 0.01099 Eigenvalues --- 0.01381 0.01590 0.02658 0.02773 0.02838 Eigenvalues --- 0.03954 0.05657 0.07342 0.07492 0.10707 Eigenvalues --- 0.15040 0.15855 0.16006 0.16093 0.17287 Eigenvalues --- 0.19791 0.21932 0.22928 0.23335 0.24502 Eigenvalues --- 0.24773 0.24980 0.25048 0.25791 0.27836 Eigenvalues --- 0.29255 0.30731 0.31932 0.32992 0.33215 Eigenvalues --- 0.33275 0.33544 0.49494 0.50999 0.53744 Eigenvalues --- 0.55733 0.93582 0.93773 0.94371 0.96338 RFO step: Lambda=-4.94435307D-03 EMin= 2.31422124D-03 Quartic linear search produced a step of -0.71757. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.05556439 RMS(Int)= 0.00425346 Iteration 2 RMS(Cart)= 0.00419111 RMS(Int)= 0.00210952 Iteration 3 RMS(Cart)= 0.00001882 RMS(Int)= 0.00210946 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00210946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78610 0.00027 0.01093 -0.00260 0.00826 2.79436 R2 2.75973 0.02009 0.03116 0.03433 0.06548 2.82521 R3 3.16364 0.00680 -0.03432 0.01171 -0.02261 3.14104 R4 2.06069 0.00357 0.00228 0.00583 0.00811 2.06879 R5 2.58714 -0.00453 -0.00963 0.00035 -0.00930 2.57784 R6 2.04699 0.00214 0.00268 0.00442 0.00710 2.05408 R7 2.68146 -0.00191 0.00670 -0.01656 -0.00982 2.67163 R8 2.04233 0.00261 0.00359 0.00443 0.00801 2.05034 R9 2.66286 -0.00121 -0.00585 -0.00449 -0.01028 2.65258 R10 2.05148 0.00006 0.00155 0.00146 0.00301 2.05450 R11 2.63563 -0.01390 -0.02547 0.01879 -0.00668 2.62895 R12 2.83021 -0.00069 -0.00162 -0.00062 -0.00224 2.82798 R13 3.15566 0.01169 0.00475 0.02712 0.03187 3.18753 R14 2.30789 0.00735 0.00289 0.00169 0.00458 2.31247 R15 2.30559 -0.00416 -0.00001 -0.00190 -0.00191 2.30368 R16 2.27515 0.00365 0.00249 0.00259 0.00508 2.28023 R17 2.27053 0.00499 0.00761 -0.00151 0.00611 2.27663 A1 2.06835 -0.00213 -0.00497 -0.01446 -0.01932 2.04903 A2 1.82475 -0.00137 -0.00876 0.00265 -0.00651 1.81824 A3 1.96252 -0.00011 0.00005 -0.00484 -0.00441 1.95811 A4 1.90895 0.00303 -0.00136 0.01625 0.01499 1.92394 A5 1.92729 0.00133 0.00852 0.00381 0.01206 1.93935 A6 1.73842 -0.00040 0.00718 0.00053 0.00757 1.74599 A7 2.11534 -0.00267 -0.00559 0.00584 0.00003 2.11537 A8 2.03280 0.00246 0.00117 0.00158 0.00282 2.03562 A9 2.13458 0.00021 0.00417 -0.00764 -0.00340 2.13118 A10 2.06600 0.00320 0.00241 0.01135 0.01371 2.07971 A11 2.12479 -0.00187 0.00376 -0.00891 -0.00510 2.11969 A12 2.09237 -0.00133 -0.00617 -0.00247 -0.00859 2.08379 A13 2.14485 0.00141 0.00573 -0.00300 0.00272 2.14758 A14 2.10636 -0.00192 -0.00721 -0.00304 -0.01025 2.09611 A15 2.03195 0.00051 0.00146 0.00606 0.00751 2.03945 A16 2.09938 0.00149 0.00011 0.00247 0.00247 2.10185 A17 1.97952 0.01762 0.02105 0.02434 0.04537 2.02489 A18 2.20389 -0.01910 -0.02126 -0.02709 -0.04831 2.15558 A19 2.07095 -0.00129 0.00111 -0.00361 -0.00299 2.06796 A20 1.97600 0.01965 0.02111 0.03161 0.05230 2.02830 A21 2.23600 -0.01834 -0.02251 -0.02669 -0.04948 2.18652 A22 1.96823 0.01459 0.02507 0.01727 0.04290 2.01113 A23 2.08524 -0.01391 -0.01986 -0.02325 -0.04254 2.04270 A24 2.22566 0.00016 -0.00302 0.00612 0.00366 2.22931 A25 1.94187 0.00581 0.01054 0.00403 0.02532 1.96719 A26 2.01735 0.00306 0.01667 -0.01119 0.01623 2.03358 A27 2.27467 -0.00104 0.00050 -0.00363 0.00761 2.28229 D1 -0.03970 -0.00030 -0.01086 -0.02381 -0.03486 -0.07456 D2 3.13371 -0.00033 -0.00353 -0.01587 -0.01920 3.11450 D3 2.09088 0.00117 -0.02265 -0.00977 -0.03280 2.05808 D4 -1.01890 0.00114 -0.01532 -0.00183 -0.01714 -1.03604 D5 -2.32340 -0.00004 -0.01884 -0.00973 -0.02915 -2.35255 D6 0.85000 -0.00007 -0.01151 -0.00179 -0.01349 0.83651 D7 0.06156 0.00013 0.01959 0.03001 0.04950 0.11106 D8 -3.05844 -0.00042 0.02986 -0.02910 -0.00099 -3.05943 D9 -2.02599 0.00100 0.03585 0.02337 0.05978 -1.96621 D10 1.13720 0.00045 0.04612 -0.03574 0.00930 1.14649 D11 2.36101 -0.00073 0.02380 0.01254 0.03668 2.39769 D12 -0.75899 -0.00128 0.03406 -0.04657 -0.01381 -0.77280 D13 1.00266 0.01202 0.17133 -0.02432 0.14713 1.14979 D14 -1.84205 -0.01053 -0.14229 0.00761 -0.13444 -1.97649 D15 -3.04866 0.01035 0.15895 -0.03045 0.12832 -2.92034 D16 0.38982 -0.01220 -0.15467 0.00148 -0.15325 0.23657 D17 -1.02816 0.01273 0.17143 -0.02013 0.15117 -0.87698 D18 2.41032 -0.00982 -0.14219 0.01180 -0.13040 2.27993 D19 0.00629 0.00018 0.00117 0.00550 0.00702 0.01331 D20 -3.12861 0.00000 -0.00864 0.01083 0.00253 -3.12609 D21 3.11420 0.00025 -0.00669 -0.00271 -0.00939 3.10481 D22 -0.02071 0.00007 -0.01650 0.00261 -0.01388 -0.03459 D23 0.00552 0.00048 0.00099 0.00704 0.00835 0.01387 D24 -3.12854 -0.00029 -0.01293 0.00294 -0.01013 -3.13867 D25 3.14055 0.00065 0.01056 0.00179 0.01276 -3.12987 D26 0.00650 -0.00011 -0.00336 -0.00231 -0.00572 0.00077 D27 0.01799 -0.00058 0.00822 0.00034 0.00827 0.02626 D28 3.13118 -0.00089 0.00485 -0.01027 -0.00640 3.12479 D29 -3.13084 0.00015 0.02164 0.00424 0.02612 -3.10472 D30 -0.01765 -0.00016 0.01828 -0.00637 0.01146 -0.00619 D31 -0.05134 0.00038 -0.01813 -0.01924 -0.03726 -0.08860 D32 3.06503 0.00160 -0.02903 0.05068 0.01972 3.08475 D33 3.12258 0.00004 -0.01521 -0.00815 -0.02316 3.09942 D34 -0.04424 0.00126 -0.02611 0.06177 0.03381 -0.01043 D35 -0.48858 0.00495 0.06641 0.03080 0.09738 -0.39120 D36 2.74252 -0.00446 -0.02999 0.02878 -0.00105 2.74147 D37 2.62259 0.00506 0.06334 0.02009 0.08326 2.70586 D38 -0.42950 -0.00434 -0.03307 0.01807 -0.01516 -0.44466 Item Value Threshold Converged? Maximum Force 0.020092 0.000450 NO RMS Force 0.006732 0.000300 NO Maximum Displacement 0.223469 0.001800 NO RMS Displacement 0.056038 0.001200 NO Predicted change in Energy=-3.291166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160602 0.146010 0.116972 2 6 0 0.002488 -0.077939 1.570051 3 6 0 1.085750 -0.149478 2.396060 4 6 0 2.380044 0.009999 1.850067 5 6 0 2.611034 0.257130 0.487750 6 6 0 1.544090 0.388151 -0.395336 7 17 0 1.676737 0.761567 -2.034895 8 7 0 4.042590 0.421882 0.083994 9 8 0 4.804121 0.749014 0.984281 10 8 0 4.316799 0.209008 -1.084589 11 1 0 3.254211 -0.046896 2.493951 12 1 0 0.975129 -0.327816 3.460564 13 1 0 -1.011359 -0.226802 1.932635 14 7 0 -0.478397 -1.222158 -0.577713 15 8 0 -1.665686 -1.328623 -0.390614 16 8 0 0.294090 -1.941554 -1.158348 17 1 0 -0.538234 0.897657 -0.264014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478713 0.000000 3 C 2.477388 1.364135 0.000000 4 C 2.819227 2.395604 1.413768 0.000000 5 C 2.480815 2.843970 2.476585 1.403687 0.000000 6 C 1.495036 2.540969 2.879412 2.425625 1.391179 7 Cl 2.703352 4.062452 4.562086 4.019008 2.736988 8 N 3.891918 4.333661 3.796710 2.460227 1.496500 9 O 4.762154 4.907409 4.077584 2.678036 2.301765 10 O 4.326857 5.073730 4.762679 3.521765 2.320387 11 H 3.906105 3.380570 2.173092 1.087194 2.128603 12 H 3.473841 2.140679 1.084993 2.163703 3.443251 13 H 2.192968 1.086974 2.149095 3.400663 3.929837 14 N 1.662164 2.480601 3.527113 3.947533 3.587212 15 O 2.401565 2.862031 4.089784 4.814613 4.645049 16 O 2.449935 3.316965 4.058581 4.148533 3.593339 17 H 1.094758 2.146616 3.287827 3.711283 3.300502 6 7 8 9 10 6 C 0.000000 7 Cl 1.686768 0.000000 8 N 2.544288 3.194110 0.000000 9 O 3.558282 4.346965 1.223708 0.000000 10 O 2.862705 2.859777 1.219054 2.193014 0.000000 11 H 3.385522 4.863381 2.578601 2.305384 3.741728 12 H 3.962864 5.646156 4.623050 4.685374 5.666865 13 H 3.511116 4.893263 5.420394 5.972554 6.138635 14 N 2.591681 3.271566 4.855929 5.850670 5.029817 15 O 3.640054 4.271340 5.989486 6.932915 6.215789 16 O 2.751765 3.160207 4.602227 5.671895 4.562076 17 H 2.147769 2.839126 4.618595 5.488268 4.971813 11 12 13 14 15 11 H 0.000000 12 H 2.491480 0.000000 13 H 4.306104 2.508168 0.000000 14 N 4.974809 4.384093 2.752568 0.000000 15 O 5.845419 4.775677 2.653232 1.206647 0.000000 16 O 5.068662 4.939870 3.768122 1.204742 2.192218 17 H 4.783428 4.202919 2.512672 2.143736 2.498700 16 17 16 O 0.000000 17 H 3.090909 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286157 0.268091 -0.655829 2 6 0 -1.390983 1.738651 -0.541568 3 6 0 -0.319642 2.496725 -0.169522 4 6 0 0.915245 1.861248 0.094985 5 6 0 1.103391 0.475163 -0.022088 6 6 0 0.061155 -0.344194 -0.443725 7 17 0 0.172644 -2.007414 -0.701518 8 7 0 2.481313 -0.027635 0.274626 9 8 0 3.373997 0.802312 0.166169 10 8 0 2.585921 -1.197343 0.601633 11 1 0 1.778276 2.450345 0.395205 12 1 0 -0.395823 3.574513 -0.070639 13 1 0 -2.370642 2.172925 -0.723743 14 7 0 -2.362575 -0.305735 0.473258 15 8 0 -3.507743 -0.037667 0.203578 16 8 0 -1.892770 -0.892627 1.414664 17 1 0 -1.751225 -0.109655 -1.572080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1382010 0.5845210 0.4361359 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 902.1391756470 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.90D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 0.003437 0.002876 -0.007495 Ang= 1.00 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999915 -0.007125 0.003659 -0.010317 Ang= -1.50 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07759060 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005044693 0.005007010 0.002263829 2 6 -0.001236280 -0.000789810 -0.001033277 3 6 -0.000114767 0.000513976 0.000673842 4 6 0.000364766 0.000226469 -0.000233876 5 6 -0.002963760 0.001686540 -0.002771532 6 6 0.001819622 -0.003943098 0.001351471 7 17 -0.000920641 0.000458318 0.002068903 8 7 -0.001038613 0.000973739 -0.000383339 9 8 -0.000182062 -0.000339777 -0.000527803 10 8 0.000954007 -0.000412698 0.001069103 11 1 0.000115890 -0.000199460 -0.000324786 12 1 -0.000326671 -0.000124351 -0.000243583 13 1 0.000288310 0.000002718 0.000204936 14 7 -0.004547785 -0.006888760 -0.003271545 15 8 0.003342259 0.002007382 0.000535637 16 8 -0.000346815 0.001946283 0.000898511 17 1 -0.000252153 -0.000124481 -0.000276492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888760 RMS 0.002027536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004103740 RMS 0.001031811 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 DE= -2.22D-03 DEPred=-3.29D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.5000D-01 7.6723D-01 Trust test= 6.75D-01 RLast= 2.56D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00374 0.00454 0.00543 0.01152 Eigenvalues --- 0.01373 0.01590 0.02651 0.02730 0.02837 Eigenvalues --- 0.04059 0.05477 0.07050 0.07341 0.10741 Eigenvalues --- 0.14000 0.15823 0.16014 0.16042 0.18182 Eigenvalues --- 0.19215 0.21989 0.23224 0.24096 0.24658 Eigenvalues --- 0.24994 0.25137 0.25233 0.27095 0.29074 Eigenvalues --- 0.30625 0.31926 0.32938 0.33203 0.33272 Eigenvalues --- 0.33276 0.35713 0.49477 0.52814 0.53832 Eigenvalues --- 0.56458 0.93169 0.94193 0.94509 0.96447 RFO step: Lambda=-1.20743570D-03 EMin= 2.28833986D-03 Quartic linear search produced a step of -0.10067. Iteration 1 RMS(Cart)= 0.07494351 RMS(Int)= 0.00304746 Iteration 2 RMS(Cart)= 0.00408080 RMS(Int)= 0.00112182 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00112182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79436 -0.00076 0.00070 -0.01457 -0.01398 2.78039 R2 2.82521 -0.00246 -0.00222 -0.00261 -0.00459 2.82062 R3 3.14104 0.00378 -0.00254 0.05826 0.05572 3.19676 R4 2.06879 0.00017 -0.00050 0.00321 0.00271 2.07150 R5 2.57784 -0.00028 -0.00041 0.00627 0.00551 2.58335 R6 2.05408 -0.00020 -0.00034 0.00083 0.00049 2.05458 R7 2.67163 0.00042 0.00193 -0.01092 -0.00922 2.66241 R8 2.05034 -0.00019 -0.00030 0.00046 0.00015 2.05049 R9 2.65258 -0.00003 0.00021 0.00704 0.00734 2.65993 R10 2.05450 -0.00009 -0.00009 -0.00111 -0.00119 2.05330 R11 2.62895 -0.00410 -0.00290 -0.00746 -0.01002 2.61892 R12 2.82798 -0.00027 -0.00000 0.00273 0.00273 2.83071 R13 3.18753 -0.00198 -0.00254 0.01087 0.00833 3.19586 R14 2.31247 -0.00059 -0.00006 0.00039 0.00034 2.31281 R15 2.30368 -0.00074 0.00019 -0.00296 -0.00277 2.30091 R16 2.28023 -0.00338 -0.00016 -0.00346 -0.00362 2.27661 R17 2.27663 -0.00182 0.00045 -0.00905 -0.00860 2.26804 A1 2.04903 0.00074 0.00125 0.00786 0.00900 2.05803 A2 1.81824 -0.00038 -0.00057 -0.00415 -0.00482 1.81342 A3 1.95811 -0.00020 0.00045 -0.00407 -0.00376 1.95435 A4 1.92394 0.00012 -0.00170 0.01715 0.01541 1.93935 A5 1.93935 -0.00011 -0.00002 0.00290 0.00304 1.94238 A6 1.74599 -0.00037 0.00025 -0.02433 -0.02413 1.72186 A7 2.11537 -0.00069 -0.00079 0.00067 -0.00093 2.11444 A8 2.03562 0.00064 -0.00012 0.00513 0.00528 2.04090 A9 2.13118 0.00007 0.00093 -0.00477 -0.00357 2.12761 A10 2.07971 -0.00069 -0.00104 0.00051 -0.00140 2.07831 A11 2.11969 -0.00002 0.00104 -0.00462 -0.00316 2.11653 A12 2.08379 0.00071 -0.00000 0.00412 0.00455 2.08833 A13 2.14758 0.00003 0.00053 -0.00287 -0.00273 2.14484 A14 2.09611 0.00028 0.00002 0.00273 0.00295 2.09905 A15 2.03945 -0.00031 -0.00055 0.00018 -0.00018 2.03927 A16 2.10185 -0.00005 -0.00023 0.00551 0.00543 2.10728 A17 2.02489 -0.00109 -0.00161 -0.00043 -0.00221 2.02268 A18 2.15558 0.00114 0.00188 -0.00432 -0.00261 2.15298 A19 2.06796 0.00073 0.00046 -0.00001 -0.00490 2.06307 A20 2.02830 -0.00146 -0.00230 0.00742 -0.00088 2.02742 A21 2.18652 0.00076 0.00182 -0.00229 -0.00635 2.18017 A22 2.01113 -0.00048 -0.00080 0.00190 0.00110 2.01223 A23 2.04270 0.00142 0.00150 -0.00029 0.00120 2.04390 A24 2.22931 -0.00095 -0.00079 -0.00147 -0.00226 2.22705 A25 1.96719 -0.00218 -0.00107 -0.01073 -0.01138 1.95581 A26 2.03358 -0.00022 0.00070 -0.00366 -0.00253 2.03105 A27 2.28229 0.00241 -0.00070 0.01394 0.01366 2.29595 D1 -0.07456 0.00044 0.00199 0.07273 0.07481 0.00025 D2 3.11450 0.00019 0.00144 0.04884 0.05030 -3.11839 D3 2.05808 0.00077 0.00012 0.09653 0.09671 2.15479 D4 -1.03604 0.00052 -0.00042 0.07265 0.07220 -0.96385 D5 -2.35255 0.00007 0.00029 0.06489 0.06528 -2.28726 D6 0.83651 -0.00017 -0.00026 0.04100 0.04077 0.87728 D7 0.11106 -0.00069 -0.00223 -0.13115 -0.13325 -0.02220 D8 -3.05943 0.00044 0.00429 0.05225 0.05664 -3.00279 D9 -1.96621 -0.00081 -0.00099 -0.14488 -0.14587 -2.11208 D10 1.14649 0.00032 0.00553 0.03852 0.04402 1.19051 D11 2.39769 -0.00037 -0.00035 -0.12664 -0.12695 2.27074 D12 -0.77280 0.00075 0.00617 0.05676 0.06295 -0.70985 D13 1.14979 -0.00043 0.00922 -0.05936 -0.05005 1.09974 D14 -1.97649 -0.00058 -0.00643 -0.03283 -0.03917 -2.01565 D15 -2.92034 0.00030 0.00938 -0.04233 -0.03295 -2.95329 D16 0.23657 0.00015 -0.00627 -0.01580 -0.02206 0.21451 D17 -0.87698 0.00004 0.00883 -0.04468 -0.03594 -0.91293 D18 2.27993 -0.00011 -0.00682 -0.01815 -0.02506 2.25487 D19 0.01331 0.00002 -0.00054 -0.00023 -0.00071 0.01260 D20 -3.12609 -0.00006 -0.00147 -0.00597 -0.00739 -3.13348 D21 3.10481 0.00030 0.00001 0.02526 0.02528 3.13009 D22 -0.03459 0.00021 -0.00092 0.01952 0.01860 -0.01599 D23 0.01387 -0.00019 -0.00070 -0.01709 -0.01783 -0.00396 D24 -3.13867 -0.00008 -0.00079 -0.01230 -0.01313 3.13139 D25 -3.12987 -0.00010 0.00020 -0.01148 -0.01127 -3.14114 D26 0.00077 0.00001 0.00011 -0.00670 -0.00657 -0.00580 D27 0.02626 -0.00019 0.00032 -0.04562 -0.04534 -0.01908 D28 3.12479 -0.00014 0.00132 -0.02680 -0.02544 3.09934 D29 -3.10472 -0.00030 0.00041 -0.05028 -0.04991 3.12856 D30 -0.00619 -0.00025 0.00141 -0.03146 -0.03001 -0.03620 D31 -0.08860 0.00063 0.00121 0.11898 0.11981 0.03121 D32 3.08475 -0.00057 -0.00606 -0.08275 -0.08832 2.99643 D33 3.09942 0.00064 0.00020 0.09857 0.09835 -3.08542 D34 -0.01043 -0.00056 -0.00707 -0.10316 -0.10978 -0.12021 D35 -0.39120 0.00018 -0.00049 -0.07986 -0.08033 -0.47153 D36 2.74147 -0.00082 -0.00410 -0.06442 -0.06850 2.67297 D37 2.70586 0.00020 0.00050 -0.06012 -0.05964 2.64622 D38 -0.44466 -0.00080 -0.00311 -0.04468 -0.04781 -0.49247 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.346119 0.001800 NO RMS Displacement 0.074147 0.001200 NO Predicted change in Energy=-7.210121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192910 0.111720 0.112363 2 6 0 0.024705 -0.115340 1.556289 3 6 0 1.103685 -0.169863 2.393937 4 6 0 2.394914 0.010471 1.859922 5 6 0 2.630750 0.241764 0.491657 6 6 0 1.580303 0.280787 -0.411497 7 17 0 1.714008 0.744850 -2.032249 8 7 0 4.059742 0.467484 0.103231 9 8 0 4.773394 0.932172 0.982243 10 8 0 4.377857 0.176022 -1.035355 11 1 0 3.265355 -0.019615 2.509571 12 1 0 0.982391 -0.344632 3.457953 13 1 0 -0.990795 -0.258523 1.917309 14 7 0 -0.569459 -1.219842 -0.599970 15 8 0 -1.747932 -1.252615 -0.351963 16 8 0 0.133815 -1.966132 -1.223607 17 1 0 -0.471637 0.900446 -0.259021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471316 0.000000 3 C 2.472727 1.367050 0.000000 4 C 2.813012 2.392888 1.408888 0.000000 5 C 2.470595 2.837681 2.473869 1.407574 0.000000 6 C 1.492606 2.539484 2.881095 2.428169 1.385874 7 Cl 2.704432 4.058482 4.560736 4.018948 2.731961 8 N 3.883174 4.328115 3.793655 2.463022 1.497946 9 O 4.733991 4.896616 4.083396 2.697595 2.303966 10 O 4.339951 5.074588 4.753933 3.513133 2.321308 11 H 3.899202 3.379308 2.169968 1.086562 2.131436 12 H 3.467638 2.141510 1.085075 2.162181 3.443815 13 H 2.189993 1.087234 2.149857 3.396864 3.924075 14 N 1.691650 2.494475 3.586829 4.043791 3.683650 15 O 2.417411 2.842017 4.104149 4.863229 4.702948 16 O 2.470986 3.341430 4.153775 4.304379 3.748549 17 H 1.096193 2.138581 3.265791 3.674111 3.259170 6 7 8 9 10 6 C 0.000000 7 Cl 1.691174 0.000000 8 N 2.539176 3.184285 0.000000 9 O 3.544382 4.299081 1.223886 0.000000 10 O 2.868185 2.900596 1.217590 2.190643 0.000000 11 H 3.385599 4.859960 2.580463 2.347937 3.720543 12 H 3.965008 5.644870 4.624261 4.704367 5.655979 13 H 3.510661 4.890984 5.415339 5.959696 6.142433 14 N 2.628476 3.335515 4.977053 5.973327 5.158869 15 O 3.664972 4.335696 6.074127 7.005790 6.327189 16 O 2.792937 3.240422 4.805818 5.898443 4.757747 17 H 2.148880 2.818793 4.566408 5.390000 4.964381 11 12 13 14 15 11 H 0.000000 12 H 2.493389 0.000000 13 H 4.303797 2.504888 0.000000 14 N 5.080904 4.431814 2.727335 0.000000 15 O 5.902687 4.774365 2.590573 1.204733 0.000000 16 O 5.247103 5.026564 3.747803 1.200193 2.193135 17 H 4.740963 4.180947 2.519752 2.149753 2.504643 16 17 16 O 0.000000 17 H 3.084520 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252898 0.279906 -0.618329 2 6 0 -1.357821 1.741808 -0.489467 3 6 0 -0.281827 2.497771 -0.115860 4 6 0 0.949453 1.860115 0.133753 5 6 0 1.126225 0.468284 0.020519 6 6 0 0.066678 -0.354299 -0.327855 7 17 0 0.197868 -2.001394 -0.688324 8 7 0 2.514636 -0.036948 0.267296 9 8 0 3.411355 0.762069 0.032001 10 8 0 2.625405 -1.180463 0.670569 11 1 0 1.819573 2.443288 0.422572 12 1 0 -0.358968 3.575202 -0.012997 13 1 0 -2.331715 2.184644 -0.683131 14 7 0 -2.452757 -0.306763 0.419862 15 8 0 -3.555996 0.030312 0.072553 16 8 0 -2.075528 -0.943923 1.364420 17 1 0 -1.666536 -0.078934 -1.567948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1547096 0.5673459 0.4247555 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 897.8607162597 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.57D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.002705 0.006210 0.003717 Ang= -0.89 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07704448 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002739324 -0.002074014 -0.001659536 2 6 0.000204354 0.000221015 0.001580490 3 6 -0.002652343 -0.000406594 0.001134173 4 6 0.002813226 -0.000495628 -0.003130642 5 6 0.001700489 -0.004724205 0.000218446 6 6 -0.003490373 0.013095537 0.002868487 7 17 0.000189403 -0.004990030 0.000838629 8 7 -0.001707416 0.001897631 -0.000244739 9 8 -0.001315887 -0.000979826 0.000996152 10 8 0.000205757 -0.001421192 -0.001140504 11 1 0.000260562 0.000948229 0.000278318 12 1 -0.000051032 -0.000008559 -0.000247907 13 1 0.000358816 -0.000280481 -0.000240517 14 7 -0.003632023 -0.002282715 0.002095636 15 8 0.002247010 0.000906912 -0.001046709 16 8 0.001367675 0.000958754 -0.001678459 17 1 0.000762459 -0.000364835 -0.000621317 ------------------------------------------------------------------- Cartesian Forces: Max 0.013095537 RMS 0.002573858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618546 RMS 0.001270704 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 5.46D-04 DEPred=-7.21D-04 R=-7.57D-01 Trust test=-7.57D-01 RLast= 4.18D-01 DXMaxT set to 7.50D-02 ITU= -1 1 -1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00374 0.00511 0.01131 0.01259 Eigenvalues --- 0.01579 0.02574 0.02645 0.02788 0.02962 Eigenvalues --- 0.03920 0.05053 0.07293 0.07663 0.10743 Eigenvalues --- 0.12755 0.15815 0.16030 0.16041 0.18293 Eigenvalues --- 0.19086 0.21950 0.23406 0.24080 0.24544 Eigenvalues --- 0.24707 0.25077 0.25271 0.26653 0.28978 Eigenvalues --- 0.30498 0.31661 0.31962 0.33043 0.33219 Eigenvalues --- 0.33274 0.33978 0.49426 0.52615 0.53868 Eigenvalues --- 0.55986 0.92426 0.93738 0.94451 0.96454 RFO step: Lambda=-7.00681088D-04 EMin= 2.14020706D-03 Quartic linear search produced a step of -0.65128. Iteration 1 RMS(Cart)= 0.03585287 RMS(Int)= 0.00143901 Iteration 2 RMS(Cart)= 0.00145112 RMS(Int)= 0.00026615 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00026615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78039 0.00116 0.00910 -0.00767 0.00155 2.78193 R2 2.82062 -0.00362 0.00299 -0.01938 -0.01610 2.80451 R3 3.19676 0.00060 -0.03629 0.03939 0.00310 3.19986 R4 2.07150 -0.00051 -0.00177 0.00039 -0.00138 2.07012 R5 2.58335 -0.00045 -0.00359 0.00280 -0.00096 2.58239 R6 2.05458 -0.00038 -0.00032 -0.00114 -0.00147 2.05311 R7 2.66241 0.00251 0.00601 0.00118 0.00690 2.66931 R8 2.05049 -0.00024 -0.00010 -0.00116 -0.00126 2.04923 R9 2.65993 -0.00191 -0.00478 0.00462 -0.00029 2.65964 R10 2.05330 0.00035 0.00078 -0.00089 -0.00011 2.05319 R11 2.61892 -0.00137 0.00653 -0.02349 -0.01680 2.60212 R12 2.83071 -0.00266 -0.00178 -0.00128 -0.00306 2.82765 R13 3.19586 -0.00216 -0.00542 -0.00602 -0.01144 3.18442 R14 2.31281 -0.00042 -0.00022 -0.00059 -0.00081 2.31200 R15 2.30091 0.00146 0.00180 -0.00141 0.00039 2.30130 R16 2.27661 -0.00244 0.00236 -0.00604 -0.00369 2.27293 R17 2.26804 0.00108 0.00560 -0.00532 0.00027 2.26831 A1 2.05803 0.00005 -0.00586 0.00856 0.00343 2.06146 A2 1.81342 0.00136 0.00314 -0.00077 0.00234 1.81577 A3 1.95435 0.00033 0.00245 -0.00019 0.00202 1.95637 A4 1.93935 -0.00137 -0.01003 0.00774 -0.00256 1.93679 A5 1.94238 -0.00026 -0.00198 -0.00025 -0.00250 1.93988 A6 1.72186 -0.00010 0.01571 -0.01975 -0.00390 1.71796 A7 2.11444 -0.00029 0.00061 -0.00516 -0.00395 2.11049 A8 2.04090 0.00009 -0.00344 0.00549 0.00184 2.04274 A9 2.12761 0.00019 0.00232 -0.00001 0.00210 2.12971 A10 2.07831 -0.00065 0.00091 -0.00487 -0.00383 2.07448 A11 2.11653 0.00024 0.00206 -0.00034 0.00163 2.11816 A12 2.08833 0.00041 -0.00296 0.00524 0.00219 2.09053 A13 2.14484 -0.00045 0.00178 -0.00157 0.00042 2.14526 A14 2.09905 0.00033 -0.00192 0.00361 0.00158 2.10064 A15 2.03927 0.00013 0.00012 -0.00200 -0.00199 2.03728 A16 2.10728 0.00038 -0.00354 0.00130 -0.00151 2.10577 A17 2.02268 -0.00031 0.00144 -0.00599 -0.00485 2.01783 A18 2.15298 -0.00007 0.00170 0.00483 0.00622 2.15919 A19 2.06307 0.00101 0.00319 0.00110 0.00563 2.06870 A20 2.02742 -0.00024 0.00057 -0.00310 -0.00284 2.02458 A21 2.18017 -0.00013 0.00414 0.00583 0.00966 2.18983 A22 2.01223 -0.00219 -0.00071 -0.00353 -0.00428 2.00796 A23 2.04390 0.00060 -0.00078 0.00709 0.00628 2.05018 A24 2.22705 0.00160 0.00147 -0.00354 -0.00209 2.22496 A25 1.95581 0.00038 0.00741 -0.01351 -0.00612 1.94969 A26 2.03105 -0.00161 0.00165 -0.00193 -0.00029 2.03076 A27 2.29595 0.00128 -0.00890 0.01561 0.00669 2.30264 D1 0.00025 -0.00032 -0.04872 0.03363 -0.01501 -0.01476 D2 -3.11839 -0.00004 -0.03276 0.01805 -0.01468 -3.13307 D3 2.15479 -0.00099 -0.06299 0.04863 -0.01424 2.14055 D4 -0.96385 -0.00071 -0.04702 0.03305 -0.01392 -0.97777 D5 -2.28726 -0.00032 -0.04252 0.02567 -0.01680 -2.30406 D6 0.87728 -0.00004 -0.02655 0.01009 -0.01647 0.86081 D7 -0.02220 0.00167 0.08679 -0.04179 0.04500 0.02280 D8 -3.00279 -0.00241 -0.03689 -0.06677 -0.10329 -3.10608 D9 -2.11208 0.00092 0.09500 -0.05357 0.04138 -2.07070 D10 1.19051 -0.00315 -0.02867 -0.07854 -0.10691 1.08361 D11 2.27074 0.00194 0.08268 -0.03390 0.04879 2.31953 D12 -0.70985 -0.00214 -0.04100 -0.05887 -0.09950 -0.80935 D13 1.09974 0.00083 0.03260 -0.07700 -0.04477 1.05497 D14 -2.01565 -0.00094 0.02551 -0.08293 -0.05779 -2.07344 D15 -2.95329 0.00097 0.02146 -0.06222 -0.04050 -2.99379 D16 0.21451 -0.00079 0.01437 -0.06815 -0.05352 0.16098 D17 -0.91293 0.00012 0.02341 -0.06975 -0.04624 -0.95916 D18 2.25487 -0.00165 0.01632 -0.07568 -0.05926 2.19561 D19 0.01260 -0.00072 0.00046 -0.01089 -0.01056 0.00204 D20 -3.13348 -0.00005 0.00481 -0.00469 0.00003 -3.13345 D21 3.13009 -0.00101 -0.01647 0.00554 -0.01091 3.11918 D22 -0.01599 -0.00034 -0.01211 0.01174 -0.00032 -0.01631 D23 -0.00396 0.00042 0.01161 -0.00451 0.00705 0.00309 D24 3.13139 0.00042 0.00855 0.00325 0.01190 -3.13990 D25 -3.14114 -0.00024 0.00734 -0.01060 -0.00336 3.13868 D26 -0.00580 -0.00024 0.00428 -0.00284 0.00149 -0.00431 D27 -0.01908 0.00102 0.02953 -0.00499 0.02472 0.00565 D28 3.09934 0.00093 0.01657 0.00205 0.01889 3.11824 D29 3.12856 0.00102 0.03251 -0.01251 0.02003 -3.13460 D30 -0.03620 0.00093 0.01955 -0.00548 0.01420 -0.02201 D31 0.03121 -0.00199 -0.07803 0.02822 -0.04968 -0.01847 D32 2.99643 0.00247 0.05752 0.05463 0.11266 3.10909 D33 -3.08542 -0.00189 -0.06405 0.02079 -0.04320 -3.12862 D34 -0.12021 0.00257 0.07150 0.04720 0.11915 -0.00106 D35 -0.47153 0.00099 0.05232 -0.08492 -0.03268 -0.50420 D36 2.67297 -0.00100 0.04461 -0.09351 -0.04897 2.62400 D37 2.64622 0.00090 0.03884 -0.07774 -0.03883 2.60740 D38 -0.49247 -0.00109 0.03114 -0.08633 -0.05512 -0.54759 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.156186 0.001800 NO RMS Displacement 0.036199 0.001200 NO Predicted change in Energy=-6.059002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190167 0.132845 0.123276 2 6 0 0.019160 -0.110666 1.565024 3 6 0 1.098953 -0.166463 2.400711 4 6 0 2.390554 0.016468 1.858898 5 6 0 2.619001 0.258508 0.491394 6 6 0 1.566661 0.334936 -0.393379 7 17 0 1.696521 0.662200 -2.041307 8 7 0 4.049300 0.458700 0.100028 9 8 0 4.763957 0.931481 0.973291 10 8 0 4.375337 0.127212 -1.025515 11 1 0 3.266183 -0.024600 2.500827 12 1 0 0.981778 -0.352825 3.462539 13 1 0 -0.995015 -0.264363 1.923103 14 7 0 -0.541362 -1.207176 -0.609147 15 8 0 -1.707363 -1.288000 -0.325263 16 8 0 0.168949 -1.897878 -1.286790 17 1 0 -0.488773 0.908774 -0.246876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472135 0.000000 3 C 2.470260 1.366542 0.000000 4 C 2.804929 2.392914 1.412537 0.000000 5 C 2.459783 2.836925 2.477224 1.407422 0.000000 6 C 1.484084 2.535481 2.876993 2.419292 1.376984 7 Cl 2.689747 4.051727 4.557993 4.013758 2.725530 8 N 3.872935 4.325785 3.793220 2.457769 1.496328 9 O 4.720159 4.893804 4.083536 2.693435 2.299120 10 O 4.339977 5.073831 4.749733 3.503065 2.324429 11 H 3.890940 3.380280 2.174175 1.086502 2.129980 12 H 3.466007 2.141457 1.084408 2.166262 3.447018 13 H 2.191303 1.086459 2.149975 3.397803 3.922282 14 N 1.693291 2.498707 3.582312 4.023019 3.653397 15 O 2.412594 2.817833 4.069912 4.823393 4.666481 16 O 2.472362 3.368889 4.178561 4.300652 3.716813 17 H 1.095463 2.140149 3.269055 3.677094 3.259778 6 7 8 9 10 6 C 0.000000 7 Cl 1.685121 0.000000 8 N 2.534219 3.187836 0.000000 9 O 3.527940 4.309232 1.223456 0.000000 10 O 2.886418 2.914464 1.217798 2.189314 0.000000 11 H 3.375510 4.854535 2.571125 2.343242 3.699777 12 H 3.960203 5.642115 4.623283 4.706451 5.647062 13 H 3.505343 4.880516 5.412165 5.958015 6.139085 14 N 2.620768 3.248657 4.934799 5.935012 5.111544 15 O 3.654831 4.281882 6.030837 6.963499 6.284300 16 O 2.781590 3.075187 4.746983 5.850414 4.675785 17 H 2.139056 2.838361 4.573512 5.392634 4.987654 11 12 13 14 15 11 H 0.000000 12 H 2.500226 0.000000 13 H 4.306862 2.507070 0.000000 14 N 5.056463 4.430406 2.739888 0.000000 15 O 5.858253 4.738510 2.571074 1.202781 0.000000 16 O 5.239091 5.060041 3.785050 1.200338 2.194774 17 H 4.745604 4.184963 2.518202 2.147382 2.513348 16 17 16 O 0.000000 17 H 3.064526 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246809 0.313514 -0.635292 2 6 0 -1.349723 1.771559 -0.460091 3 6 0 -0.266943 2.510662 -0.074411 4 6 0 0.961879 1.852262 0.153109 5 6 0 1.125623 0.463150 -0.003067 6 6 0 0.070629 -0.327875 -0.399744 7 17 0 0.141237 -1.990194 -0.666847 8 7 0 2.505065 -0.058153 0.250667 9 8 0 3.408612 0.733995 0.020562 10 8 0 2.606884 -1.197131 0.669469 11 1 0 1.837896 2.415895 0.461976 12 1 0 -0.336599 3.583941 0.064014 13 1 0 -2.323967 2.221786 -0.629022 14 7 0 -2.420600 -0.310038 0.413819 15 8 0 -3.523016 0.077371 0.128730 16 8 0 -2.024074 -1.025619 1.292182 17 1 0 -1.684789 -0.019551 -1.582540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1567323 0.5779075 0.4283026 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 901.1195460679 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.52D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999924 -0.009211 0.003390 0.007521 Ang= -1.42 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.006592 -0.002637 0.003641 Ang= -0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07799706 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452016 0.000586452 0.001043092 2 6 0.000666427 0.001106391 0.000828897 3 6 -0.000013995 -0.000259957 -0.000691416 4 6 0.000654218 0.000511882 -0.001453011 5 6 0.006001434 -0.001294853 0.005650689 6 6 -0.004873615 0.000336510 -0.003544050 7 17 0.001549807 0.001059206 -0.000961901 8 7 -0.000049492 0.000413625 -0.000041434 9 8 -0.000605971 0.000168165 0.001299203 10 8 -0.001183613 -0.000723892 -0.001429749 11 1 0.000063346 0.000332061 0.000502970 12 1 0.000111263 -0.000047547 0.000181322 13 1 0.000062847 -0.000107536 -0.000017091 14 7 -0.000331418 -0.001420599 0.000463575 15 8 -0.000299832 -0.000519913 -0.000937954 16 8 -0.000890381 -0.000076919 -0.000433028 17 1 -0.000409009 -0.000063076 -0.000460114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001434 RMS 0.001593171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005956227 RMS 0.001052920 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 DE= -4.06D-04 DEPred=-6.06D-04 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.2613D-01 1.1963D+00 Trust test= 6.71D-01 RLast= 3.99D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00496 0.00549 0.01120 0.01305 Eigenvalues --- 0.01581 0.02564 0.02654 0.02820 0.02979 Eigenvalues --- 0.03896 0.04567 0.07390 0.07827 0.10703 Eigenvalues --- 0.11111 0.15869 0.16025 0.16042 0.17957 Eigenvalues --- 0.19529 0.22053 0.23434 0.24072 0.24650 Eigenvalues --- 0.24965 0.25216 0.25984 0.28008 0.29303 Eigenvalues --- 0.30666 0.31938 0.33072 0.33224 0.33274 Eigenvalues --- 0.34034 0.38541 0.49245 0.53085 0.54869 Eigenvalues --- 0.55970 0.92375 0.93683 0.94573 0.96813 RFO step: Lambda=-2.80909487D-04 EMin= 2.04865204D-03 Quartic linear search produced a step of -0.22729. Iteration 1 RMS(Cart)= 0.01825801 RMS(Int)= 0.00023047 Iteration 2 RMS(Cart)= 0.00024194 RMS(Int)= 0.00003201 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78193 0.00077 0.00283 -0.00445 -0.00160 2.78033 R2 2.80451 0.00151 0.00470 -0.00613 -0.00140 2.80311 R3 3.19986 0.00265 -0.01337 0.03482 0.02145 3.22130 R4 2.07012 0.00036 -0.00030 0.00181 0.00150 2.07163 R5 2.58239 0.00048 -0.00103 0.00333 0.00229 2.58469 R6 2.05311 -0.00005 0.00022 -0.00028 -0.00005 2.05306 R7 2.66931 0.00001 0.00053 -0.00487 -0.00437 2.66494 R8 2.04923 0.00017 0.00025 0.00001 0.00026 2.04949 R9 2.65964 -0.00185 -0.00160 -0.00089 -0.00252 2.65713 R10 2.05319 0.00034 0.00030 0.00042 0.00071 2.05390 R11 2.60212 0.00596 0.00610 0.00586 0.01196 2.61408 R12 2.82765 -0.00173 0.00007 -0.00586 -0.00579 2.82186 R13 3.18442 0.00127 0.00071 0.00253 0.00324 3.18766 R14 2.31200 0.00064 0.00011 -0.00021 -0.00010 2.31190 R15 2.30130 0.00120 0.00054 -0.00035 0.00019 2.30149 R16 2.27293 0.00010 0.00166 -0.00342 -0.00176 2.27116 R17 2.26831 -0.00024 0.00189 -0.00473 -0.00283 2.26548 A1 2.06146 -0.00124 -0.00283 -0.00123 -0.00401 2.05745 A2 1.81577 0.00061 0.00056 0.00537 0.00594 1.82171 A3 1.95637 0.00035 0.00040 -0.00014 0.00026 1.95663 A4 1.93679 0.00073 -0.00292 0.01153 0.00861 1.94540 A5 1.93988 0.00031 -0.00012 -0.00186 -0.00201 1.93787 A6 1.71796 -0.00057 0.00637 -0.01490 -0.00850 1.70946 A7 2.11049 0.00088 0.00111 0.00200 0.00320 2.11369 A8 2.04274 -0.00042 -0.00162 0.00193 0.00029 2.04302 A9 2.12971 -0.00046 0.00033 -0.00392 -0.00361 2.12610 A10 2.07448 0.00103 0.00119 0.00170 0.00291 2.07739 A11 2.11816 -0.00038 0.00035 -0.00361 -0.00328 2.11488 A12 2.09053 -0.00065 -0.00153 0.00188 0.00033 2.09085 A13 2.14526 -0.00051 0.00053 -0.00475 -0.00422 2.14105 A14 2.10064 -0.00006 -0.00103 0.00249 0.00146 2.10210 A15 2.03728 0.00056 0.00049 0.00227 0.00276 2.04004 A16 2.10577 0.00033 -0.00089 0.00301 0.00214 2.10790 A17 2.01783 0.00103 0.00160 0.00166 0.00322 2.02105 A18 2.15919 -0.00136 -0.00082 -0.00497 -0.00583 2.15336 A19 2.06870 -0.00050 -0.00017 -0.00090 -0.00092 2.06778 A20 2.02458 0.00267 0.00085 0.00803 0.00889 2.03347 A21 2.18983 -0.00217 -0.00075 -0.00730 -0.00804 2.18179 A22 2.00796 -0.00077 0.00072 -0.00545 -0.00473 2.00323 A23 2.05018 -0.00144 -0.00170 -0.00259 -0.00429 2.04589 A24 2.22496 0.00221 0.00099 0.00803 0.00902 2.23398 A25 1.94969 0.00086 0.00398 -0.00399 -0.00004 1.94965 A26 2.03076 0.00051 0.00064 -0.00329 -0.00267 2.02808 A27 2.30264 -0.00136 -0.00463 0.00746 0.00281 2.30545 D1 -0.01476 -0.00040 -0.01359 -0.00066 -0.01426 -0.02902 D2 -3.13307 -0.00028 -0.00809 -0.00090 -0.00900 3.14112 D3 2.14055 0.00024 -0.01874 0.01795 -0.00080 2.13975 D4 -0.97777 0.00036 -0.01325 0.01771 0.00446 -0.97331 D5 -2.30406 0.00001 -0.01102 0.00353 -0.00750 -2.31156 D6 0.86081 0.00013 -0.00552 0.00329 -0.00224 0.85857 D7 0.02280 0.00043 0.02006 0.00861 0.02864 0.05144 D8 -3.10608 0.00066 0.01060 0.02213 0.03274 -3.07333 D9 -2.07070 -0.00008 0.02375 -0.00743 0.01632 -2.05438 D10 1.08361 0.00016 0.01429 0.00610 0.02043 1.10404 D11 2.31953 0.00005 0.01776 0.00522 0.02298 2.34251 D12 -0.80935 0.00029 0.00831 0.01875 0.02709 -0.78226 D13 1.05497 0.00071 0.02155 -0.05328 -0.03180 1.02317 D14 -2.07344 -0.00001 0.02204 -0.06594 -0.04398 -2.11741 D15 -2.99379 0.00004 0.01669 -0.04401 -0.02726 -3.02106 D16 0.16098 -0.00068 0.01718 -0.05667 -0.03944 0.12154 D17 -0.95916 0.00037 0.01868 -0.04948 -0.03078 -0.98994 D18 2.19561 -0.00035 0.01916 -0.06214 -0.04295 2.15266 D19 0.00204 0.00019 0.00256 -0.00332 -0.00081 0.00124 D20 -3.13345 0.00007 0.00167 0.00396 0.00558 -3.12787 D21 3.11918 0.00007 -0.00327 -0.00299 -0.00626 3.11292 D22 -0.01631 -0.00006 -0.00415 0.00429 0.00012 -0.01619 D23 0.00309 -0.00004 0.00245 -0.00054 0.00188 0.00497 D24 -3.13990 -0.00023 0.00028 0.00263 0.00289 -3.13701 D25 3.13868 0.00008 0.00333 -0.00772 -0.00443 3.13425 D26 -0.00431 -0.00011 0.00116 -0.00455 -0.00341 -0.00772 D27 0.00565 0.00011 0.00469 0.00891 0.01361 0.01926 D28 3.11824 -0.00009 0.00149 -0.00224 -0.00077 3.11747 D29 -3.13460 0.00030 0.00679 0.00585 0.01263 -3.12197 D30 -0.02201 0.00009 0.00360 -0.00530 -0.00175 -0.02376 D31 -0.01847 -0.00032 -0.01594 -0.01259 -0.02854 -0.04700 D32 3.10909 -0.00054 -0.00553 -0.02740 -0.03288 3.07621 D33 -3.12862 -0.00014 -0.01253 -0.00064 -0.01320 3.14136 D34 -0.00106 -0.00036 -0.00213 -0.01544 -0.01755 -0.01861 D35 -0.50420 0.00024 0.02569 -0.01376 0.01190 -0.49230 D36 2.62400 0.00015 0.02670 -0.01462 0.01206 2.63606 D37 2.60740 0.00006 0.02238 -0.02514 -0.00274 2.60466 D38 -0.54759 -0.00003 0.02339 -0.02599 -0.00258 -0.55017 Item Value Threshold Converged? Maximum Force 0.005956 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.079896 0.001800 NO RMS Displacement 0.018251 0.001200 NO Predicted change in Energy=-1.823572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190471 0.127877 0.120527 2 6 0 0.022021 -0.103172 1.563761 3 6 0 1.101618 -0.153754 2.402015 4 6 0 2.393758 0.021093 1.864862 5 6 0 2.622202 0.252489 0.496886 6 6 0 1.565952 0.341908 -0.391873 7 17 0 1.710144 0.704479 -2.032959 8 7 0 4.048515 0.447508 0.100096 9 8 0 4.764943 0.914053 0.975188 10 8 0 4.362678 0.117462 -1.029348 11 1 0 3.268069 -0.018968 2.509285 12 1 0 0.979662 -0.336547 3.464066 13 1 0 -0.991010 -0.257873 1.924548 14 7 0 -0.545205 -1.223523 -0.613160 15 8 0 -1.701927 -1.323181 -0.302514 16 8 0 0.156128 -1.887228 -1.323681 17 1 0 -0.494013 0.896529 -0.256884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471287 0.000000 3 C 2.472791 1.367756 0.000000 4 C 2.812220 2.394000 1.410223 0.000000 5 C 2.463836 2.832959 2.471180 1.406091 0.000000 6 C 1.483344 2.531072 2.875256 2.425085 1.383312 7 Cl 2.698032 4.054437 4.558055 4.015888 2.726951 8 N 3.871315 4.319516 3.787420 2.456512 1.493266 9 O 4.719566 4.886355 4.073819 2.685408 2.292984 10 O 4.327774 5.061047 4.741553 3.501769 2.318809 11 H 3.898632 3.382001 2.173289 1.086879 2.130864 12 H 3.466665 2.140724 1.084545 2.164492 3.442247 13 H 2.190706 1.086430 2.148931 3.396768 3.918417 14 N 1.704641 2.513150 3.598294 4.040689 3.666509 15 O 2.421922 2.818405 4.067174 4.824855 4.671174 16 O 2.479429 3.396788 4.216598 4.337682 3.738232 17 H 1.096259 2.140197 3.273970 3.688823 3.270130 6 7 8 9 10 6 C 0.000000 7 Cl 1.686835 0.000000 8 N 2.533043 3.175522 0.000000 9 O 3.525585 4.292396 1.223404 0.000000 10 O 2.877226 2.896163 1.217896 2.194205 0.000000 11 H 3.382920 4.856180 2.575051 2.337651 3.706576 12 H 3.958826 5.642218 4.620487 4.699667 5.642844 13 H 3.501942 4.887148 5.405830 5.950268 6.126039 14 N 2.637523 3.289319 4.939974 5.940518 5.104779 15 O 3.668725 4.329905 6.030342 6.961188 6.275602 16 O 2.797305 3.104027 4.756975 5.862862 4.669098 17 H 2.137588 2.837188 4.578604 5.401381 4.979065 11 12 13 14 15 11 H 0.000000 12 H 2.499854 0.000000 13 H 4.305664 2.501970 0.000000 14 N 5.073625 4.442490 2.751578 0.000000 15 O 5.857307 4.727736 2.569064 1.201848 0.000000 16 O 5.278844 5.099544 3.810737 1.198838 2.193923 17 H 4.758475 4.187800 2.517597 2.150390 2.527500 16 17 16 O 0.000000 17 H 3.051237 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249117 0.306436 -0.632587 2 6 0 -1.347856 1.765884 -0.474641 3 6 0 -0.265229 2.510336 -0.094554 4 6 0 0.962331 1.859317 0.146279 5 6 0 1.124844 0.469684 0.006278 6 6 0 0.071732 -0.328388 -0.403097 7 17 0 0.170210 -1.987321 -0.692336 8 7 0 2.498489 -0.053695 0.268991 9 8 0 3.401459 0.740546 0.044169 10 8 0 2.589650 -1.193740 0.687629 11 1 0 1.836219 2.427890 0.453448 12 1 0 -0.339958 3.584588 0.034431 13 1 0 -2.321263 2.216803 -0.646340 14 7 0 -2.432082 -0.314832 0.425912 15 8 0 -3.528948 0.096505 0.157353 16 8 0 -2.039783 -1.059210 1.279853 17 1 0 -1.692678 -0.037568 -1.574234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497840 0.5767240 0.4279148 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 900.2016394939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.64D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001106 0.001425 -0.001106 Ang= -0.24 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07818210 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326989 0.002835846 0.001144230 2 6 0.000832374 -0.000013792 0.001212387 3 6 -0.002423310 -0.000721190 -0.000197264 4 6 0.001463790 -0.000029915 -0.002003749 5 6 0.001532960 -0.000246528 0.001834291 6 6 -0.000926619 -0.000849403 -0.001071191 7 17 0.000028557 0.000092086 -0.000005245 8 7 -0.002176060 0.000275161 0.000867970 9 8 0.001502911 0.000185312 -0.000113881 10 8 0.001053286 -0.000302627 -0.000727998 11 1 -0.000174804 0.000323621 0.000180176 12 1 0.000111556 0.000266804 0.000160455 13 1 0.000022449 -0.000167223 -0.000115780 14 7 0.000033317 -0.000468104 0.000112244 15 8 -0.000171884 -0.000214312 -0.000347704 16 8 -0.000057709 -0.000401101 -0.000632702 17 1 -0.000323826 -0.000564634 -0.000296241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835846 RMS 0.000930411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807174 RMS 0.000509741 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 11 12 DE= -1.85D-04 DEPred=-1.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.1213D-01 3.8745D-01 Trust test= 1.01D+00 RLast= 1.29D-01 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00480 0.00558 0.01135 0.01306 Eigenvalues --- 0.01579 0.02618 0.02780 0.02845 0.03000 Eigenvalues --- 0.04072 0.04460 0.07381 0.07799 0.10635 Eigenvalues --- 0.11539 0.15847 0.16041 0.16044 0.17421 Eigenvalues --- 0.19586 0.22049 0.23227 0.24069 0.24724 Eigenvalues --- 0.24960 0.25268 0.26345 0.28205 0.29996 Eigenvalues --- 0.30847 0.31960 0.33082 0.33215 0.33274 Eigenvalues --- 0.35960 0.36463 0.49943 0.53572 0.55721 Eigenvalues --- 0.56556 0.92662 0.93704 0.94689 0.96793 RFO step: Lambda=-1.01868998D-04 EMin= 1.74335556D-03 Quartic linear search produced a step of 0.03218. Iteration 1 RMS(Cart)= 0.01600178 RMS(Int)= 0.00024456 Iteration 2 RMS(Cart)= 0.00025340 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78033 0.00037 -0.00005 0.00031 0.00025 2.78058 R2 2.80311 0.00061 -0.00005 -0.00021 -0.00025 2.80286 R3 3.22130 0.00132 0.00069 0.01553 0.01622 3.23753 R4 2.07163 -0.00009 0.00005 0.00018 0.00023 2.07186 R5 2.58469 -0.00099 0.00007 -0.00099 -0.00092 2.58377 R6 2.05306 -0.00004 -0.00000 -0.00029 -0.00029 2.05277 R7 2.66494 0.00181 -0.00014 0.00229 0.00215 2.66708 R8 2.04949 0.00010 0.00001 0.00022 0.00022 2.04972 R9 2.65713 -0.00103 -0.00008 -0.00253 -0.00261 2.65452 R10 2.05390 -0.00005 0.00002 0.00002 0.00005 2.05395 R11 2.61408 0.00168 0.00038 0.00502 0.00540 2.61948 R12 2.82186 0.00038 -0.00019 -0.00190 -0.00209 2.81978 R13 3.18766 0.00003 0.00010 -0.00027 -0.00017 3.18749 R14 2.31190 0.00087 -0.00000 0.00083 0.00083 2.31273 R15 2.30149 0.00103 0.00001 0.00091 0.00092 2.30241 R16 2.27116 0.00009 -0.00006 -0.00134 -0.00140 2.26977 R17 2.26548 0.00056 -0.00009 -0.00074 -0.00083 2.26465 A1 2.05745 -0.00006 -0.00013 -0.00059 -0.00074 2.05672 A2 1.82171 0.00054 0.00019 0.00191 0.00211 1.82382 A3 1.95663 0.00009 0.00001 0.00511 0.00511 1.96173 A4 1.94540 -0.00078 0.00028 -0.00379 -0.00351 1.94189 A5 1.93787 0.00037 -0.00006 0.00521 0.00511 1.94298 A6 1.70946 -0.00023 -0.00027 -0.01019 -0.01045 1.69901 A7 2.11369 -0.00004 0.00010 0.00000 0.00010 2.11379 A8 2.04302 -0.00006 0.00001 0.00037 0.00039 2.04341 A9 2.12610 0.00010 -0.00012 -0.00038 -0.00050 2.12561 A10 2.07739 0.00024 0.00009 0.00135 0.00144 2.07883 A11 2.11488 0.00003 -0.00011 -0.00039 -0.00049 2.11438 A12 2.09085 -0.00027 0.00001 -0.00092 -0.00091 2.08994 A13 2.14105 0.00028 -0.00014 -0.00034 -0.00048 2.14057 A14 2.10210 -0.00034 0.00005 -0.00100 -0.00095 2.10115 A15 2.04004 0.00006 0.00009 0.00133 0.00142 2.04146 A16 2.10790 -0.00065 0.00007 -0.00115 -0.00109 2.10681 A17 2.02105 0.00056 0.00010 0.00358 0.00369 2.02473 A18 2.15336 0.00010 -0.00019 -0.00240 -0.00259 2.15077 A19 2.06778 0.00024 -0.00003 0.00106 0.00102 2.06880 A20 2.03347 -0.00006 0.00029 0.00317 0.00346 2.03693 A21 2.18179 -0.00017 -0.00026 -0.00431 -0.00457 2.17723 A22 2.00323 0.00131 -0.00015 0.00366 0.00350 2.00673 A23 2.04589 0.00023 -0.00014 -0.00111 -0.00125 2.04463 A24 2.23398 -0.00155 0.00029 -0.00260 -0.00231 2.23167 A25 1.94965 0.00028 -0.00000 -0.00051 -0.00053 1.94913 A26 2.02808 0.00032 -0.00009 0.00007 -0.00003 2.02806 A27 2.30545 -0.00060 0.00009 0.00045 0.00053 2.30598 D1 -0.02902 0.00031 -0.00046 0.01021 0.00975 -0.01926 D2 3.14112 0.00035 -0.00029 0.01052 0.01023 -3.13184 D3 2.13975 -0.00031 -0.00003 0.00638 0.00636 2.14611 D4 -0.97331 -0.00027 0.00014 0.00669 0.00684 -0.96647 D5 -2.31156 -0.00028 -0.00024 -0.00241 -0.00265 -2.31421 D6 0.85857 -0.00024 -0.00007 -0.00210 -0.00217 0.85640 D7 0.05144 -0.00026 0.00092 -0.00994 -0.00903 0.04241 D8 -3.07333 -0.00013 0.00105 -0.00531 -0.00425 -3.07758 D9 -2.05438 -0.00029 0.00053 -0.00889 -0.00838 -2.06276 D10 1.10404 -0.00016 0.00066 -0.00425 -0.00359 1.10044 D11 2.34251 0.00020 0.00074 0.00254 0.00328 2.34579 D12 -0.78226 0.00033 0.00087 0.00718 0.00807 -0.77420 D13 1.02317 0.00025 -0.00102 -0.03100 -0.03202 0.99115 D14 -2.11741 -0.00008 -0.00141 -0.03813 -0.03954 -2.15696 D15 -3.02106 0.00006 -0.00088 -0.03281 -0.03370 -3.05476 D16 0.12154 -0.00026 -0.00127 -0.03993 -0.04122 0.08033 D17 -0.98994 0.00009 -0.00099 -0.03342 -0.03440 -1.02434 D18 2.15266 -0.00024 -0.00138 -0.04055 -0.04192 2.11074 D19 0.00124 -0.00014 -0.00003 -0.00311 -0.00314 -0.00191 D20 -3.12787 -0.00024 0.00018 -0.00734 -0.00716 -3.13503 D21 3.11292 -0.00019 -0.00020 -0.00343 -0.00363 3.10929 D22 -0.01619 -0.00029 0.00000 -0.00765 -0.00765 -0.02383 D23 0.00497 -0.00008 0.00006 -0.00453 -0.00448 0.00049 D24 -3.13701 -0.00017 0.00009 -0.00805 -0.00795 3.13822 D25 3.13425 0.00002 -0.00014 -0.00036 -0.00051 3.13373 D26 -0.00772 -0.00006 -0.00011 -0.00388 -0.00399 -0.01172 D27 0.01926 0.00011 0.00044 0.00456 0.00500 0.02426 D28 3.11747 0.00014 -0.00002 0.00504 0.00501 3.12248 D29 -3.12197 0.00020 0.00041 0.00796 0.00837 -3.11360 D30 -0.02376 0.00022 -0.00006 0.00844 0.00838 -0.01537 D31 -0.04700 0.00007 -0.00092 0.00291 0.00199 -0.04501 D32 3.07621 -0.00007 -0.00106 -0.00207 -0.00311 3.07310 D33 3.14136 0.00003 -0.00042 0.00224 0.00181 -3.14001 D34 -0.01861 -0.00011 -0.00056 -0.00274 -0.00329 -0.02190 D35 -0.49230 0.00011 0.00038 -0.01913 -0.01874 -0.51104 D36 2.63606 -0.00027 0.00039 -0.02294 -0.02255 2.61351 D37 2.60466 0.00011 -0.00009 -0.01859 -0.01868 2.58598 D38 -0.55017 -0.00026 -0.00008 -0.02241 -0.02249 -0.57266 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.082728 0.001800 NO RMS Displacement 0.016006 0.001200 NO Predicted change in Energy=-5.167039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190689 0.130190 0.123372 2 6 0 0.022783 -0.105362 1.566079 3 6 0 1.101851 -0.153239 2.404379 4 6 0 2.395550 0.024907 1.869083 5 6 0 2.625329 0.251654 0.501969 6 6 0 1.566891 0.339034 -0.388841 7 17 0 1.718419 0.701056 -2.029295 8 7 0 4.049583 0.444870 0.101079 9 8 0 4.767469 0.933420 0.963489 10 8 0 4.364797 0.087955 -1.020396 11 1 0 3.267695 -0.006051 2.516976 12 1 0 0.979182 -0.332840 3.467013 13 1 0 -0.989324 -0.266041 1.926385 14 7 0 -0.550690 -1.222963 -0.621258 15 8 0 -1.697224 -1.342217 -0.283763 16 8 0 0.137918 -1.859490 -1.367459 17 1 0 -0.496910 0.894270 -0.257998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471421 0.000000 3 C 2.472558 1.367270 0.000000 4 C 2.814250 2.395580 1.411360 0.000000 5 C 2.466893 2.834260 2.470645 1.404711 0.000000 6 C 1.483210 2.530507 2.874139 2.425608 1.386170 7 Cl 2.700708 4.056132 4.557131 4.014105 2.726123 8 N 3.871767 4.320196 3.788409 2.457240 1.492161 9 O 4.722064 4.894305 4.085799 2.696571 2.294901 10 O 4.328183 5.057698 4.736463 3.497284 2.317357 11 H 3.900752 3.382827 2.173758 1.086904 2.130563 12 H 3.466418 2.140093 1.084664 2.165055 3.441354 13 H 2.190955 1.086277 2.148072 3.397838 3.919525 14 N 1.713225 2.522369 3.609665 4.054542 3.677395 15 O 2.428571 2.812499 4.058891 4.822299 4.673570 16 O 2.486803 3.419922 4.250556 4.372992 3.760174 17 H 1.096382 2.143968 3.277433 3.694129 3.277023 6 7 8 9 10 6 C 0.000000 7 Cl 1.686746 0.000000 8 N 2.532781 3.168351 0.000000 9 O 3.525023 4.278721 1.223843 0.000000 10 O 2.879267 2.897773 1.218382 2.193799 0.000000 11 H 3.384611 4.854775 2.578999 2.354836 3.704790 12 H 3.957832 5.641349 4.621873 4.714040 5.637047 13 H 3.501517 4.890251 5.406266 5.958736 6.121719 14 N 2.641591 3.291394 4.946306 5.953505 5.102924 15 O 3.673158 4.346086 6.030553 6.966090 6.271851 16 O 2.798779 3.080975 4.771562 5.887819 4.666852 17 H 2.141187 2.842975 4.582738 5.404373 4.986741 11 12 13 14 15 11 H 0.000000 12 H 2.499331 0.000000 13 H 4.305647 2.500602 0.000000 14 N 5.090132 4.454973 2.756552 0.000000 15 O 5.854903 4.717023 2.558130 1.201109 0.000000 16 O 5.321614 5.139116 3.828729 1.198401 2.193106 17 H 4.762699 4.190508 2.521967 2.148843 2.538365 16 17 16 O 0.000000 17 H 3.035969 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247786 0.314489 -0.634582 2 6 0 -1.345698 1.772869 -0.465406 3 6 0 -0.261921 2.514206 -0.084256 4 6 0 0.967430 1.862159 0.151258 5 6 0 1.128160 0.473877 0.009652 6 6 0 0.071292 -0.322757 -0.402505 7 17 0 0.174631 -1.980441 -0.696643 8 7 0 2.498184 -0.056273 0.271412 9 8 0 3.409247 0.724461 0.030144 10 8 0 2.581189 -1.189713 0.710593 11 1 0 1.843028 2.431575 0.452012 12 1 0 -0.334987 3.588482 0.046463 13 1 0 -2.319520 2.225416 -0.629325 14 7 0 -2.438803 -0.320585 0.420548 15 8 0 -3.529032 0.119797 0.175337 16 8 0 -2.054599 -1.104662 1.241386 17 1 0 -1.696218 -0.028094 -1.574581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494480 0.5761829 0.4269221 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.7984599356 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.65D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002572 0.000598 0.000496 Ang= -0.31 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07824513 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177681 0.001552336 0.000914487 2 6 0.000584913 0.000058682 0.000355509 3 6 -0.001629724 -0.000498635 -0.000090602 4 6 0.001076439 0.000383968 -0.001293640 5 6 -0.000242369 -0.000121840 0.000438842 6 6 0.000219919 -0.000223589 0.000051072 7 17 -0.000272008 0.000128688 0.000098578 8 7 -0.000757842 0.000032622 0.000780836 9 8 0.000299895 -0.000022673 -0.000098588 10 8 0.000631494 -0.000196163 -0.000605965 11 1 -0.000085580 0.000099379 0.000117039 12 1 0.000140281 0.000086592 0.000043603 13 1 -0.000053047 0.000046490 -0.000078452 14 7 0.000499643 -0.000634081 -0.000332348 15 8 -0.000555606 -0.000046770 0.000033735 16 8 -0.000055194 -0.000338033 -0.000296368 17 1 0.000021106 -0.000306972 -0.000037736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629724 RMS 0.000517265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111561 RMS 0.000286532 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 DE= -6.30D-05 DEPred=-5.17D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.5676D-01 3.2395D-01 Trust test= 1.22D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 ITU= 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00177 0.00442 0.00633 0.01137 0.01285 Eigenvalues --- 0.01580 0.02550 0.02709 0.02842 0.02992 Eigenvalues --- 0.03521 0.04456 0.07456 0.07857 0.10530 Eigenvalues --- 0.11060 0.15876 0.15980 0.16057 0.17134 Eigenvalues --- 0.19855 0.22127 0.23804 0.24380 0.24482 Eigenvalues --- 0.24991 0.25317 0.26429 0.27990 0.29665 Eigenvalues --- 0.30861 0.31941 0.33085 0.33227 0.33276 Eigenvalues --- 0.36211 0.38088 0.49175 0.53460 0.53687 Eigenvalues --- 0.56695 0.93086 0.93886 0.94386 0.96405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-5.24030748D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53201 -0.53201 Iteration 1 RMS(Cart)= 0.01354666 RMS(Int)= 0.00009343 Iteration 2 RMS(Cart)= 0.00011613 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78058 -0.00022 0.00013 -0.00223 -0.00209 2.77849 R2 2.80286 -0.00003 -0.00014 -0.00151 -0.00165 2.80121 R3 3.23753 0.00111 0.00863 0.01168 0.02031 3.25783 R4 2.07186 -0.00021 0.00012 -0.00058 -0.00046 2.07140 R5 2.58377 -0.00078 -0.00049 -0.00074 -0.00122 2.58254 R6 2.05277 0.00002 -0.00015 0.00002 -0.00013 2.05264 R7 2.66708 0.00103 0.00114 0.00126 0.00240 2.66949 R8 2.04972 0.00001 0.00012 -0.00007 0.00005 2.04977 R9 2.65452 -0.00074 -0.00139 -0.00094 -0.00233 2.65219 R10 2.05395 -0.00000 0.00003 -0.00007 -0.00005 2.05390 R11 2.61948 -0.00009 0.00287 -0.00298 -0.00011 2.61937 R12 2.81978 0.00012 -0.00111 -0.00065 -0.00176 2.81801 R13 3.18749 -0.00009 -0.00009 0.00026 0.00017 3.18766 R14 2.31273 0.00010 0.00044 0.00004 0.00048 2.31321 R15 2.30241 0.00078 0.00049 0.00062 0.00111 2.30352 R16 2.26977 0.00054 -0.00074 0.00011 -0.00063 2.26914 R17 2.26465 0.00033 -0.00044 -0.00057 -0.00101 2.26364 A1 2.05672 0.00020 -0.00039 0.00115 0.00073 2.05744 A2 1.82382 0.00007 0.00112 -0.00042 0.00071 1.82454 A3 1.96173 -0.00004 0.00272 0.00097 0.00367 1.96540 A4 1.94189 -0.00035 -0.00187 -0.00022 -0.00208 1.93981 A5 1.94298 0.00002 0.00272 0.00063 0.00331 1.94629 A6 1.69901 0.00005 -0.00556 -0.00302 -0.00857 1.69043 A7 2.11379 -0.00012 0.00005 -0.00080 -0.00076 2.11304 A8 2.04341 -0.00004 0.00021 0.00014 0.00035 2.04376 A9 2.12561 0.00016 -0.00026 0.00058 0.00032 2.12593 A10 2.07883 -0.00006 0.00076 -0.00048 0.00028 2.07911 A11 2.11438 0.00019 -0.00026 0.00106 0.00080 2.11519 A12 2.08994 -0.00012 -0.00048 -0.00060 -0.00108 2.08886 A13 2.14057 0.00015 -0.00025 -0.00019 -0.00046 2.14011 A14 2.10115 -0.00020 -0.00050 -0.00069 -0.00119 2.09996 A15 2.04146 0.00006 0.00076 0.00088 0.00164 2.04310 A16 2.10681 -0.00022 -0.00058 -0.00006 -0.00067 2.10614 A17 2.02473 -0.00027 0.00196 -0.00084 0.00114 2.02587 A18 2.15077 0.00049 -0.00138 0.00085 -0.00051 2.15026 A19 2.06880 0.00006 0.00054 -0.00033 0.00017 2.06897 A20 2.03693 -0.00043 0.00184 -0.00002 0.00183 2.03876 A21 2.17723 0.00037 -0.00243 0.00046 -0.00195 2.17528 A22 2.00673 0.00012 0.00186 -0.00037 0.00149 2.00823 A23 2.04463 0.00043 -0.00067 0.00083 0.00016 2.04480 A24 2.23167 -0.00056 -0.00123 -0.00048 -0.00171 2.22996 A25 1.94913 -0.00013 -0.00028 -0.00167 -0.00196 1.94717 A26 2.02806 0.00041 -0.00001 0.00137 0.00135 2.02941 A27 2.30598 -0.00028 0.00028 0.00028 0.00055 2.30653 D1 -0.01926 0.00008 0.00519 -0.01099 -0.00580 -0.02506 D2 -3.13184 0.00009 0.00544 -0.00817 -0.00273 -3.13457 D3 2.14611 -0.00020 0.00338 -0.01085 -0.00746 2.13864 D4 -0.96647 -0.00019 0.00364 -0.00803 -0.00440 -0.97087 D5 -2.31421 -0.00012 -0.00141 -0.01415 -0.01556 -2.32977 D6 0.85640 -0.00011 -0.00116 -0.01134 -0.01249 0.84390 D7 0.04241 -0.00003 -0.00480 0.01894 0.01414 0.05655 D8 -3.07758 0.00001 -0.00226 0.01388 0.01162 -3.06596 D9 -2.06276 0.00002 -0.00446 0.01882 0.01436 -2.04839 D10 1.10044 0.00006 -0.00191 0.01376 0.01184 1.11228 D11 2.34579 0.00013 0.00175 0.02222 0.02398 2.36977 D12 -0.77420 0.00017 0.00429 0.01715 0.02146 -0.75274 D13 0.99115 0.00005 -0.01704 0.00331 -0.01372 0.97743 D14 -2.15696 -0.00006 -0.02104 0.00212 -0.01891 -2.17587 D15 -3.05476 0.00012 -0.01793 0.00431 -0.01363 -3.06839 D16 0.08033 0.00002 -0.02193 0.00312 -0.01883 0.06150 D17 -1.02434 0.00005 -0.01830 0.00344 -0.01484 -1.03918 D18 2.11074 -0.00005 -0.02230 0.00225 -0.02003 2.09071 D19 -0.00191 -0.00003 -0.00167 0.00112 -0.00055 -0.00246 D20 -3.13503 -0.00007 -0.00381 0.00232 -0.00150 -3.13653 D21 3.10929 -0.00004 -0.00193 -0.00184 -0.00377 3.10552 D22 -0.02383 -0.00009 -0.00407 -0.00064 -0.00471 -0.02855 D23 0.00049 -0.00007 -0.00238 0.00108 -0.00131 -0.00082 D24 3.13822 -0.00004 -0.00423 0.00291 -0.00133 3.13690 D25 3.13373 -0.00002 -0.00027 -0.00009 -0.00037 3.13337 D26 -0.01172 0.00001 -0.00212 0.00174 -0.00038 -0.01210 D27 0.02426 0.00011 0.00266 0.00751 0.01017 0.03443 D28 3.12248 0.00014 0.00267 0.00647 0.00914 3.13162 D29 -3.11360 0.00008 0.00445 0.00575 0.01020 -3.10340 D30 -0.01537 0.00011 0.00446 0.00470 0.00916 -0.00621 D31 -0.04501 -0.00005 0.00106 -0.01735 -0.01628 -0.06129 D32 3.07310 -0.00010 -0.00166 -0.01184 -0.01349 3.05960 D33 -3.14001 -0.00006 0.00097 -0.01617 -0.01521 3.12797 D34 -0.02190 -0.00011 -0.00175 -0.01067 -0.01242 -0.03432 D35 -0.51104 0.00005 -0.00997 -0.00908 -0.01905 -0.53010 D36 2.61351 -0.00011 -0.01200 -0.01007 -0.02207 2.59144 D37 2.58598 0.00006 -0.00994 -0.01018 -0.02012 2.56585 D38 -0.57266 -0.00010 -0.01197 -0.01117 -0.02313 -0.59579 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.065954 0.001800 NO RMS Displacement 0.013552 0.001200 NO Predicted change in Energy=-2.639383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190099 0.135641 0.126634 2 6 0 0.021495 -0.100754 1.567993 3 6 0 1.100238 -0.149497 2.405606 4 6 0 2.395232 0.028102 1.869903 5 6 0 2.624467 0.253330 0.503712 6 6 0 1.564715 0.351792 -0.384281 7 17 0 1.717256 0.731889 -2.020641 8 7 0 4.048331 0.434044 0.099087 9 8 0 4.770011 0.935174 0.951411 10 8 0 4.362726 0.053054 -1.015313 11 1 0 3.266465 -0.002598 2.518989 12 1 0 0.978523 -0.328387 3.468497 13 1 0 -0.990352 -0.264247 1.927551 14 7 0 -0.544931 -1.230742 -0.624902 15 8 0 -1.686296 -1.365026 -0.276879 16 8 0 0.141943 -1.851049 -1.385364 17 1 0 -0.505913 0.888425 -0.261188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470315 0.000000 3 C 2.470500 1.366623 0.000000 4 C 2.813035 2.396327 1.412632 0.000000 5 C 2.466210 2.834349 2.470374 1.403480 0.000000 6 C 1.482338 2.529368 2.872368 2.424021 1.386110 7 Cl 2.701576 4.055514 4.555130 4.011396 2.724776 8 N 3.869852 4.319618 3.788377 2.456280 1.491229 9 O 4.721770 4.899156 4.093706 2.702958 2.295366 10 O 4.326856 5.054049 4.731547 3.492295 2.317129 11 H 3.899552 3.382878 2.174161 1.086878 2.130494 12 H 3.464821 2.140009 1.084690 2.165560 3.440564 13 H 2.190132 1.086208 2.147620 3.398672 3.919455 14 N 1.723972 2.531107 3.613814 4.056267 3.677136 15 O 2.436325 2.813980 4.054381 4.817504 4.670233 16 O 2.497077 3.435164 4.264394 4.382383 3.762970 17 H 1.096140 2.145352 3.281584 3.701128 3.284463 6 7 8 9 10 6 C 0.000000 7 Cl 1.686836 0.000000 8 N 2.531552 3.164785 0.000000 9 O 3.521127 4.265411 1.224096 0.000000 10 O 2.883801 2.910328 1.218969 2.193632 0.000000 11 H 3.383863 4.852604 2.580290 2.365876 3.700835 12 H 3.956029 5.639197 4.621465 4.723101 5.630530 13 H 3.500349 4.889954 5.405480 5.964331 6.116909 14 N 2.648192 3.304164 4.939001 5.951855 5.087794 15 O 3.678053 4.361413 6.021955 6.963011 6.256748 16 O 2.806948 3.091401 4.762888 5.885794 4.645164 17 H 2.142575 2.839483 4.591013 5.413683 4.997019 11 12 13 14 15 11 H 0.000000 12 H 2.498476 0.000000 13 H 4.305665 2.501019 0.000000 14 N 5.091084 4.459941 2.765417 0.000000 15 O 5.848327 4.712082 2.560384 1.200777 0.000000 16 O 5.331358 5.155417 3.843883 1.197864 2.192582 17 H 4.770131 4.194607 2.520697 2.150507 2.543932 16 17 16 O 0.000000 17 H 3.031206 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247969 0.314572 -0.639251 2 6 0 -1.348758 1.771894 -0.472279 3 6 0 -0.266638 2.514647 -0.091501 4 6 0 0.964459 1.864052 0.146524 5 6 0 1.126025 0.476716 0.008864 6 6 0 0.072713 -0.319424 -0.413033 7 17 0 0.185118 -1.974120 -0.720867 8 7 0 2.492020 -0.054549 0.283784 9 8 0 3.408774 0.716071 0.030569 10 8 0 2.568668 -1.179169 0.747722 11 1 0 1.838601 2.436365 0.445915 12 1 0 -0.339907 3.589230 0.036785 13 1 0 -2.323784 2.222261 -0.634576 14 7 0 -2.437256 -0.326961 0.431314 15 8 0 -3.526771 0.122140 0.200815 16 8 0 -2.050232 -1.123580 1.237844 17 1 0 -1.707775 -0.035678 -1.570608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1444844 0.5758101 0.4278643 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.3783774550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000882 0.000305 -0.000754 Ang= -0.14 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07827098 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125895 0.001823659 0.000278125 2 6 0.000140645 -0.000419855 -0.000123423 3 6 -0.000399439 -0.000221084 0.000097530 4 6 0.000261053 0.000101434 -0.000256413 5 6 -0.000064604 0.000002208 0.000079148 6 6 -0.000220270 -0.000679143 -0.000059416 7 17 -0.000207232 -0.000110915 0.000020093 8 7 0.000386017 0.000263761 0.000377292 9 8 -0.000240030 -0.000159308 -0.000048874 10 8 -0.000105338 -0.000036240 -0.000250770 11 1 -0.000000971 -0.000002659 0.000055338 12 1 0.000099375 0.000067795 0.000006583 13 1 -0.000065499 0.000106743 -0.000001280 14 7 -0.000023257 -0.001069021 -0.000603693 15 8 -0.000100556 0.000282968 0.000258603 16 8 0.000307134 0.000261412 0.000121129 17 1 0.000107079 -0.000211755 0.000050027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823659 RMS 0.000371209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596309 RMS 0.000179446 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 DE= -2.59D-05 DEPred=-2.64D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 5.4481D-01 2.6065D-01 Trust test= 9.80D-01 RLast= 8.69D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00168 0.00525 0.00595 0.01168 0.01393 Eigenvalues --- 0.01580 0.02173 0.02682 0.02846 0.02945 Eigenvalues --- 0.03147 0.04961 0.07467 0.07799 0.09971 Eigenvalues --- 0.11014 0.15565 0.15939 0.16049 0.16979 Eigenvalues --- 0.19827 0.22108 0.23790 0.24376 0.24727 Eigenvalues --- 0.25031 0.25794 0.26999 0.29060 0.29995 Eigenvalues --- 0.31097 0.32002 0.33083 0.33242 0.33277 Eigenvalues --- 0.36041 0.39971 0.48305 0.52198 0.53664 Eigenvalues --- 0.56577 0.92540 0.93780 0.94813 0.96149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-2.62700972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01736 0.15096 -0.16832 Iteration 1 RMS(Cart)= 0.00354667 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77849 -0.00008 0.00001 -0.00100 -0.00099 2.77751 R2 2.80121 -0.00051 -0.00007 -0.00216 -0.00223 2.79899 R3 3.25783 0.00044 0.00308 0.00739 0.01047 3.26831 R4 2.07140 -0.00023 0.00003 -0.00064 -0.00061 2.07080 R5 2.58254 -0.00006 -0.00018 -0.00018 -0.00036 2.58219 R6 2.05264 0.00004 -0.00005 0.00009 0.00004 2.05267 R7 2.66949 0.00028 0.00040 0.00071 0.00111 2.67059 R8 2.04977 -0.00002 0.00004 -0.00003 0.00001 2.04978 R9 2.65219 -0.00008 -0.00048 -0.00063 -0.00111 2.65108 R10 2.05390 0.00003 0.00001 0.00010 0.00010 2.05400 R11 2.61937 0.00004 0.00091 0.00108 0.00199 2.62135 R12 2.81801 0.00003 -0.00038 -0.00045 -0.00083 2.81718 R13 3.18766 -0.00006 -0.00003 0.00028 0.00025 3.18791 R14 2.31321 -0.00024 0.00015 -0.00014 0.00001 2.31322 R15 2.30352 0.00021 0.00017 0.00044 0.00062 2.30413 R16 2.26914 0.00014 -0.00025 -0.00006 -0.00030 2.26884 R17 2.26364 -0.00004 -0.00016 -0.00046 -0.00062 2.26301 A1 2.05744 0.00022 -0.00011 0.00065 0.00052 2.05796 A2 1.82454 0.00001 0.00037 -0.00185 -0.00149 1.82305 A3 1.96540 0.00001 0.00092 0.00287 0.00377 1.96917 A4 1.93981 -0.00055 -0.00063 -0.00435 -0.00498 1.93483 A5 1.94629 0.00005 0.00092 0.00262 0.00350 1.94979 A6 1.69043 0.00021 -0.00191 -0.00103 -0.00293 1.68751 A7 2.11304 -0.00008 0.00000 -0.00005 -0.00004 2.11300 A8 2.04376 0.00001 0.00007 -0.00007 0.00000 2.04376 A9 2.12593 0.00007 -0.00008 0.00015 0.00007 2.12600 A10 2.07911 -0.00009 0.00025 -0.00010 0.00015 2.07925 A11 2.11519 0.00015 -0.00007 0.00075 0.00068 2.11587 A12 2.08886 -0.00006 -0.00017 -0.00063 -0.00081 2.08806 A13 2.14011 0.00001 -0.00009 -0.00029 -0.00039 2.13973 A14 2.09996 -0.00005 -0.00018 -0.00042 -0.00060 2.09936 A15 2.04310 0.00004 0.00027 0.00071 0.00098 2.04409 A16 2.10614 -0.00006 -0.00020 -0.00019 -0.00038 2.10576 A17 2.02587 -0.00007 0.00064 -0.00031 0.00033 2.02620 A18 2.15026 0.00013 -0.00044 0.00045 0.00001 2.15027 A19 2.06897 0.00002 0.00017 0.00004 0.00023 2.06920 A20 2.03876 -0.00034 0.00061 -0.00060 0.00001 2.03877 A21 2.17528 0.00033 -0.00080 0.00056 -0.00024 2.17503 A22 2.00823 -0.00011 0.00062 -0.00056 0.00005 2.00828 A23 2.04480 -0.00012 -0.00021 -0.00021 -0.00042 2.04438 A24 2.22996 0.00023 -0.00042 0.00075 0.00033 2.23029 A25 1.94717 -0.00025 -0.00012 -0.00148 -0.00161 1.94556 A26 2.02941 -0.00035 0.00002 -0.00073 -0.00072 2.02869 A27 2.30653 0.00060 0.00010 0.00220 0.00229 2.30883 D1 -0.02506 0.00023 0.00154 0.00077 0.00231 -0.02275 D2 -3.13457 0.00019 0.00167 -0.00067 0.00101 -3.13356 D3 2.13864 -0.00033 0.00094 -0.00602 -0.00508 2.13356 D4 -0.97087 -0.00037 0.00107 -0.00746 -0.00639 -0.97725 D5 -2.32977 -0.00008 -0.00072 -0.00705 -0.00777 -2.33755 D6 0.84390 -0.00013 -0.00058 -0.00849 -0.00908 0.83483 D7 0.05655 -0.00025 -0.00127 -0.00176 -0.00304 0.05351 D8 -3.06596 -0.00021 -0.00051 -0.00247 -0.00299 -3.06895 D9 -2.04839 0.00003 -0.00116 0.00394 0.00278 -2.04562 D10 1.11228 0.00006 -0.00040 0.00323 0.00282 1.11510 D11 2.36977 0.00004 0.00097 0.00611 0.00709 2.37686 D12 -0.75274 0.00008 0.00173 0.00539 0.00714 -0.74560 D13 0.97743 0.00005 -0.00563 0.00289 -0.00275 0.97468 D14 -2.17587 0.00007 -0.00698 0.00152 -0.00547 -2.18134 D15 -3.06839 -0.00002 -0.00591 -0.00035 -0.00626 -3.07465 D16 0.06150 0.00001 -0.00726 -0.00172 -0.00899 0.05251 D17 -1.03918 -0.00003 -0.00605 0.00066 -0.00538 -1.04456 D18 2.09071 -0.00001 -0.00740 -0.00071 -0.00810 2.08260 D19 -0.00246 -0.00008 -0.00054 0.00104 0.00050 -0.00196 D20 -3.13653 -0.00010 -0.00123 -0.00162 -0.00286 -3.13939 D21 3.10552 -0.00004 -0.00068 0.00254 0.00186 3.10739 D22 -0.02855 -0.00006 -0.00137 -0.00012 -0.00149 -0.03004 D23 -0.00082 -0.00006 -0.00078 -0.00200 -0.00278 -0.00360 D24 3.13690 -0.00002 -0.00136 -0.00246 -0.00382 3.13308 D25 3.13337 -0.00004 -0.00009 0.00063 0.00053 3.13390 D26 -0.01210 -0.00000 -0.00068 0.00017 -0.00051 -0.01261 D27 0.03443 0.00003 0.00102 0.00096 0.00198 0.03641 D28 3.13162 0.00003 0.00100 -0.00023 0.00077 3.13239 D29 -3.10340 -0.00001 0.00159 0.00141 0.00299 -3.10041 D30 -0.00621 -0.00001 0.00157 0.00021 0.00178 -0.00443 D31 -0.06129 0.00013 0.00005 0.00093 0.00098 -0.06031 D32 3.05960 0.00008 -0.00076 0.00169 0.00094 3.06054 D33 3.12797 0.00014 0.00004 0.00224 0.00228 3.13024 D34 -0.03432 0.00009 -0.00077 0.00300 0.00223 -0.03209 D35 -0.53010 0.00008 -0.00349 0.00922 0.00573 -0.52437 D36 2.59144 0.00009 -0.00418 0.00825 0.00407 2.59551 D37 2.56585 0.00008 -0.00349 0.00797 0.00447 2.57033 D38 -0.59579 0.00008 -0.00419 0.00700 0.00282 -0.59298 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013680 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-1.290032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189624 0.140349 0.128098 2 6 0 0.021135 -0.098362 1.568557 3 6 0 1.099889 -0.149789 2.405689 4 6 0 2.395514 0.028001 1.870032 5 6 0 2.624416 0.252684 0.504299 6 6 0 1.563287 0.352826 -0.383503 7 17 0 1.715615 0.731361 -2.020383 8 7 0 4.047702 0.432653 0.098933 9 8 0 4.771493 0.927935 0.952893 10 8 0 4.359941 0.054960 -1.017550 11 1 0 3.266171 -0.001409 2.520043 12 1 0 0.978778 -0.327800 3.468802 13 1 0 -0.990964 -0.260143 1.928245 14 7 0 -0.542588 -1.233315 -0.625647 15 8 0 -1.682149 -1.372138 -0.274068 16 8 0 0.145194 -1.846924 -1.390195 17 1 0 -0.509050 0.888263 -0.263431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469793 0.000000 3 C 2.469854 1.366435 0.000000 4 C 2.812989 2.396775 1.413217 0.000000 5 C 2.466244 2.834246 2.470111 1.402892 0.000000 6 C 1.481160 2.528308 2.871750 2.424156 1.387161 7 Cl 2.700726 4.054651 4.554740 4.011522 2.725632 8 N 3.869245 4.319145 3.788134 2.455659 1.490789 9 O 4.721663 4.898798 4.093015 2.701166 2.295024 10 O 4.325661 5.053384 4.731641 3.492539 2.316714 11 H 3.899568 3.383043 2.174366 1.086932 2.130642 12 H 3.464423 2.140246 1.084696 2.165595 3.439966 13 H 2.189682 1.086229 2.147509 3.399213 3.919386 14 N 1.729514 2.533857 3.613966 4.056079 3.676260 15 O 2.439855 2.814063 4.051539 4.815070 4.668234 16 O 2.501288 3.439051 4.266198 4.382735 3.760852 17 H 1.095818 2.147255 3.284880 3.705160 3.288158 6 7 8 9 10 6 C 0.000000 7 Cl 1.686971 0.000000 8 N 2.532080 3.165337 0.000000 9 O 3.522681 4.268185 1.224102 0.000000 10 O 2.883056 2.907860 1.219294 2.194107 0.000000 11 H 3.384652 4.853518 2.580886 2.363394 3.703251 12 H 3.955396 5.638786 4.620888 4.721372 5.630819 13 H 3.499158 4.888795 5.405044 5.963954 6.116304 14 N 2.647487 3.302230 4.936722 5.949978 5.084096 15 O 3.677001 4.361093 6.018936 6.960263 6.252698 16 O 2.804161 3.083977 4.758523 5.881543 4.638979 17 H 2.143757 2.839127 4.593787 5.418962 4.997016 11 12 13 14 15 11 H 0.000000 12 H 2.497767 0.000000 13 H 4.305852 2.501555 0.000000 14 N 5.091129 4.460832 2.769561 0.000000 15 O 5.845667 4.709592 2.562119 1.200617 0.000000 16 O 5.332577 5.158726 3.849775 1.197536 2.193249 17 H 4.774048 4.197857 2.520817 2.152538 2.546702 16 17 16 O 0.000000 17 H 3.029667 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246774 0.316406 -0.644226 2 6 0 -1.347775 1.772908 -0.474843 3 6 0 -0.266237 2.514884 -0.091577 4 6 0 0.965347 1.863860 0.146226 5 6 0 1.126014 0.476990 0.008807 6 6 0 0.071631 -0.318515 -0.415061 7 17 0 0.182738 -1.973664 -0.721670 8 7 0 2.491032 -0.055400 0.284013 9 8 0 3.408323 0.716591 0.036966 10 8 0 2.566183 -1.182087 0.744021 11 1 0 1.839651 2.436794 0.444152 12 1 0 -0.338285 3.589617 0.036188 13 1 0 -2.322375 2.223697 -0.638664 14 7 0 -2.435919 -0.327079 0.434236 15 8 0 -3.524703 0.125919 0.208796 16 8 0 -2.046474 -1.128268 1.234561 17 1 0 -1.711191 -0.036905 -1.571752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1435349 0.5764120 0.4281003 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.4382681760 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000329 -0.000129 0.000179 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.07828665 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242328 0.001026544 0.000169762 2 6 -0.000130088 -0.000236183 -0.000171918 3 6 0.000094811 -0.000038533 0.000085612 4 6 -0.000196410 0.000071557 0.000219404 5 6 -0.000652866 0.000174445 -0.000520882 6 6 0.000565106 -0.000268636 0.000263499 7 17 -0.000219332 -0.000030225 0.000076893 8 7 0.000495560 -0.000126804 0.000184973 9 8 -0.000181233 -0.000080859 -0.000244954 10 8 -0.000050350 0.000180879 0.000088091 11 1 0.000003878 -0.000084384 -0.000061920 12 1 0.000036713 -0.000035172 -0.000029396 13 1 -0.000030106 0.000107404 0.000030345 14 7 -0.000334016 -0.000761063 -0.000545870 15 8 0.000174630 0.000097694 0.000111118 16 8 0.000065589 0.000111624 0.000274930 17 1 0.000115786 -0.000108287 0.000070311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026544 RMS 0.000287883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558082 RMS 0.000145852 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 DE= -1.57D-05 DEPred=-1.29D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.4481D-01 9.2178D-02 Trust test= 1.22D+00 RLast= 3.07D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00187 0.00448 0.00518 0.01174 0.01375 Eigenvalues --- 0.01588 0.01890 0.02656 0.02852 0.02927 Eigenvalues --- 0.02999 0.04748 0.07502 0.07975 0.09276 Eigenvalues --- 0.11090 0.15649 0.16019 0.16060 0.18394 Eigenvalues --- 0.19682 0.22103 0.23792 0.24583 0.24794 Eigenvalues --- 0.25029 0.26344 0.27679 0.28962 0.30110 Eigenvalues --- 0.31234 0.31868 0.33076 0.33230 0.33278 Eigenvalues --- 0.38075 0.38896 0.49249 0.53725 0.54411 Eigenvalues --- 0.57226 0.93386 0.93770 0.95691 0.97100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-2.55474710D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96255 -1.42704 -1.21162 0.67611 Iteration 1 RMS(Cart)= 0.01237134 RMS(Int)= 0.00008599 Iteration 2 RMS(Cart)= 0.00010770 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77751 -0.00008 -0.00322 0.00048 -0.00273 2.77478 R2 2.79899 -0.00016 -0.00508 0.00109 -0.00398 2.79500 R3 3.26831 0.00055 0.02046 0.00637 0.02684 3.29514 R4 2.07080 -0.00017 -0.00160 0.00003 -0.00156 2.06923 R5 2.58219 0.00003 -0.00073 0.00086 0.00013 2.58231 R6 2.05267 0.00002 0.00020 -0.00017 0.00004 2.05271 R7 2.67059 -0.00008 0.00200 -0.00102 0.00097 2.67157 R8 2.04978 -0.00003 -0.00010 -0.00002 -0.00012 2.04966 R9 2.65108 0.00022 -0.00166 0.00119 -0.00049 2.65059 R10 2.05400 -0.00003 0.00014 -0.00034 -0.00020 2.05380 R11 2.62135 -0.00056 0.00018 -0.00001 0.00016 2.62152 R12 2.81718 0.00024 -0.00116 0.00151 0.00035 2.81753 R13 3.18791 -0.00010 0.00071 -0.00010 0.00061 3.18852 R14 2.31322 -0.00031 -0.00028 -0.00002 -0.00030 2.31292 R15 2.30413 -0.00015 0.00118 -0.00070 0.00048 2.30461 R16 2.26884 -0.00014 0.00001 -0.00135 -0.00134 2.26750 R17 2.26301 -0.00020 -0.00120 -0.00103 -0.00223 2.26078 A1 2.05796 0.00019 0.00191 0.00006 0.00189 2.05986 A2 1.82305 -0.00021 -0.00396 -0.00231 -0.00629 1.81676 A3 1.96917 -0.00001 0.00592 0.00183 0.00767 1.97685 A4 1.93483 -0.00011 -0.00852 0.00027 -0.00827 1.92656 A5 1.94979 -0.00006 0.00518 0.00145 0.00659 1.95638 A6 1.68751 0.00017 -0.00327 -0.00209 -0.00531 1.68219 A7 2.11300 -0.00013 -0.00054 -0.00039 -0.00090 2.11210 A8 2.04376 0.00007 -0.00007 0.00099 0.00090 2.04466 A9 2.12600 0.00006 0.00065 -0.00069 -0.00006 2.12594 A10 2.07925 -0.00011 -0.00054 0.00020 -0.00033 2.07892 A11 2.11587 0.00009 0.00210 -0.00071 0.00138 2.11725 A12 2.08806 0.00002 -0.00155 0.00051 -0.00104 2.08701 A13 2.13973 0.00009 -0.00068 0.00062 -0.00007 2.13965 A14 2.09936 -0.00001 -0.00117 0.00050 -0.00066 2.09870 A15 2.04409 -0.00008 0.00185 -0.00113 0.00073 2.04482 A16 2.10576 -0.00004 -0.00037 -0.00047 -0.00085 2.10491 A17 2.02620 -0.00008 -0.00124 0.00119 -0.00005 2.02615 A18 2.15027 0.00012 0.00149 -0.00052 0.00097 2.15124 A19 2.06920 0.00000 -0.00015 0.00024 0.00010 2.06931 A20 2.03877 -0.00034 -0.00133 -0.00034 -0.00168 2.03709 A21 2.17503 0.00034 0.00157 0.00009 0.00164 2.17668 A22 2.00828 0.00001 -0.00146 0.00234 0.00088 2.00916 A23 2.04438 0.00002 0.00011 -0.00015 -0.00004 2.04434 A24 2.23029 -0.00003 0.00129 -0.00211 -0.00082 2.22947 A25 1.94556 -0.00011 -0.00386 0.00050 -0.00334 1.94221 A26 2.02869 -0.00013 -0.00068 -0.00095 -0.00162 2.02707 A27 2.30883 0.00025 0.00444 0.00050 0.00496 2.31379 D1 -0.02275 0.00006 -0.00516 -0.00223 -0.00737 -0.03012 D2 -3.13356 0.00005 -0.00640 0.00120 -0.00519 -3.13875 D3 2.13356 -0.00014 -0.01827 -0.00370 -0.02197 2.11159 D4 -0.97725 -0.00015 -0.01951 -0.00028 -0.01979 -0.99704 D5 -2.33755 -0.00005 -0.02180 -0.00657 -0.02840 -2.36595 D6 0.83483 -0.00006 -0.02304 -0.00315 -0.02622 0.80861 D7 0.05351 -0.00009 0.00772 -0.00256 0.00515 0.05866 D8 -3.06895 -0.00008 0.00323 -0.00200 0.00122 -3.06773 D9 -2.04562 0.00015 0.01880 0.00031 0.01910 -2.02651 D10 1.11510 0.00016 0.01431 0.00087 0.01518 1.13028 D11 2.37686 0.00003 0.02453 0.00191 0.02646 2.40332 D12 -0.74560 0.00004 0.02004 0.00248 0.02253 -0.72307 D13 0.97468 -0.00006 0.00891 0.00259 0.01146 0.98614 D14 -2.18134 0.00010 0.00587 0.00575 0.01158 -2.16976 D15 -3.07465 -0.00004 0.00319 0.00125 0.00448 -3.07017 D16 0.05251 0.00012 0.00015 0.00441 0.00460 0.05711 D17 -1.04456 -0.00006 0.00475 0.00194 0.00669 -1.03788 D18 2.08260 0.00010 0.00171 0.00511 0.00680 2.08941 D19 -0.00196 0.00001 0.00281 0.00279 0.00559 0.00363 D20 -3.13939 0.00002 -0.00157 0.00403 0.00246 -3.13693 D21 3.10739 0.00002 0.00410 -0.00077 0.00332 3.11071 D22 -0.03004 0.00003 -0.00028 0.00048 0.00019 -0.02985 D23 -0.00360 -0.00003 -0.00313 0.00148 -0.00165 -0.00525 D24 3.13308 0.00003 -0.00283 0.00074 -0.00209 3.13098 D25 3.13390 -0.00004 0.00119 0.00025 0.00143 3.13533 D26 -0.01261 0.00002 0.00149 -0.00049 0.00099 -0.01162 D27 0.03641 -0.00002 0.00595 -0.00647 -0.00051 0.03590 D28 3.13239 0.00002 0.00301 -0.00172 0.00130 3.13369 D29 -3.10041 -0.00008 0.00568 -0.00575 -0.00008 -3.10049 D30 -0.00443 -0.00004 0.00274 -0.00101 0.00173 -0.00270 D31 -0.06031 0.00008 -0.00814 0.00676 -0.00136 -0.06167 D32 3.06054 0.00006 -0.00328 0.00615 0.00287 3.06341 D33 3.13024 0.00005 -0.00490 0.00162 -0.00327 3.12697 D34 -0.03209 0.00003 -0.00005 0.00100 0.00096 -0.03114 D35 -0.52437 -0.00007 0.01372 -0.00655 0.00716 -0.51721 D36 2.59551 0.00013 0.01142 -0.00327 0.00815 2.60366 D37 2.57033 -0.00004 0.01064 -0.00167 0.00897 2.57930 D38 -0.59298 0.00016 0.00834 0.00161 0.00996 -0.58302 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.041287 0.001800 NO RMS Displacement 0.012408 0.001200 NO Predicted change in Energy=-8.660238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188252 0.153949 0.130378 2 6 0 0.018310 -0.086779 1.568858 3 6 0 1.097682 -0.150225 2.404476 4 6 0 2.394027 0.024044 1.868046 5 6 0 2.622307 0.254997 0.503520 6 6 0 1.559781 0.364545 -0.381632 7 17 0 1.708095 0.747207 -2.018252 8 7 0 4.046300 0.428343 0.097076 9 8 0 4.776786 0.906801 0.954690 10 8 0 4.352722 0.063000 -1.025390 11 1 0 3.264748 -0.013002 2.517402 12 1 0 0.977969 -0.332047 3.467037 13 1 0 -0.994577 -0.242315 1.929142 14 7 0 -0.532996 -1.243920 -0.622155 15 8 0 -1.673823 -1.383984 -0.277667 16 8 0 0.167041 -1.858549 -1.372786 17 1 0 -0.518616 0.887087 -0.271927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468351 0.000000 3 C 2.468017 1.366502 0.000000 4 C 2.811015 2.397045 1.413732 0.000000 5 C 2.464562 2.834176 2.470287 1.402633 0.000000 6 C 1.479053 2.526705 2.870701 2.423418 1.387247 7 Cl 2.697867 4.051945 4.553956 4.012078 2.727157 8 N 3.867936 4.319281 3.788560 2.455564 1.490973 9 O 4.722385 4.899744 4.093286 2.700189 2.295688 10 O 4.322833 5.053681 4.733364 3.494278 2.317060 11 H 3.897510 3.382978 2.174341 1.086826 2.130792 12 H 3.463111 2.141071 1.084632 2.165362 3.439607 13 H 2.188987 1.086249 2.147550 3.399605 3.919383 14 N 1.743715 2.538395 3.607738 4.046763 3.670126 15 O 2.449298 2.820587 4.049357 4.809784 4.664037 16 O 2.511991 3.437231 4.248785 4.359657 3.743785 17 H 1.094990 2.150626 3.294172 3.715887 3.296400 6 7 8 9 10 6 C 0.000000 7 Cl 1.687291 0.000000 8 N 2.532983 3.169146 0.000000 9 O 3.525467 4.275595 1.223942 0.000000 10 O 2.881992 2.906538 1.219549 2.193752 0.000000 11 H 3.384354 4.855228 2.581392 2.361009 3.706864 12 H 3.954238 5.637931 4.620550 4.719920 5.632666 13 H 3.497528 4.885234 5.405246 5.964784 6.116869 14 N 2.650420 3.306987 4.927849 5.941870 5.073547 15 O 3.677548 4.359929 6.012051 6.955340 6.242764 16 O 2.804328 3.095389 4.736983 5.857819 4.618762 17 H 2.145884 2.833277 4.602724 5.435647 4.997676 11 12 13 14 15 11 H 0.000000 12 H 2.496589 0.000000 13 H 4.305866 2.502820 0.000000 14 N 5.078861 4.453764 2.779458 0.000000 15 O 5.837935 4.707588 2.575809 1.199907 0.000000 16 O 5.304281 5.139231 3.855424 1.196356 2.193918 17 H 4.785850 4.207839 2.519284 2.159643 2.547999 16 17 16 O 0.000000 17 H 3.036533 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245124 0.312174 -0.658373 2 6 0 -1.351608 1.767296 -0.493041 3 6 0 -0.275093 2.512007 -0.100809 4 6 0 0.957433 1.863953 0.143206 5 6 0 1.122712 0.477975 0.004898 6 6 0 0.072030 -0.319071 -0.425497 7 17 0 0.184417 -1.974663 -0.731006 8 7 0 2.487394 -0.051200 0.288832 9 8 0 3.404412 0.725581 0.057047 10 8 0 2.562812 -1.181872 0.739601 11 1 0 1.828027 2.439584 0.446365 12 1 0 -0.349490 3.586517 0.026940 13 1 0 -2.325944 2.215709 -0.664889 14 7 0 -2.430032 -0.328765 0.448755 15 8 0 -3.522018 0.114013 0.222279 16 8 0 -2.026379 -1.113166 1.256868 17 1 0 -1.721921 -0.055224 -1.573079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1397166 0.5769924 0.4294724 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.3891014122 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.69D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000951 -0.000424 -0.000962 Ang= 0.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07831369 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195964 0.000412737 0.000040590 2 6 -0.000333890 -0.000267828 -0.000201715 3 6 0.000735275 0.000191034 -0.000006115 4 6 -0.000687096 -0.000027769 0.000600382 5 6 -0.000447917 0.000088506 -0.000581548 6 6 0.000616588 0.000014984 0.000235106 7 17 -0.000052630 0.000009347 -0.000045516 8 7 0.000477593 -0.000085058 -0.000290604 9 8 -0.000196176 -0.000047612 -0.000065052 10 8 -0.000166605 0.000165505 0.000320516 11 1 0.000093102 -0.000112557 -0.000105115 12 1 -0.000077270 -0.000059786 -0.000014763 13 1 0.000000805 0.000081705 0.000069591 14 7 -0.000908364 -0.000332886 0.000067074 15 8 0.000462293 0.000043980 -0.000085675 16 8 0.000206776 -0.000067324 0.000020178 17 1 0.000081552 -0.000006978 0.000042668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908364 RMS 0.000301240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515530 RMS 0.000144818 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 14 15 16 DE= -2.70D-05 DEPred=-8.66D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 5.4481D-01 2.3450D-01 Trust test= 3.12D+00 RLast= 7.82D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00181 0.00277 0.00516 0.01172 0.01239 Eigenvalues --- 0.01583 0.01725 0.02648 0.02831 0.02958 Eigenvalues --- 0.03016 0.04859 0.07588 0.08049 0.08488 Eigenvalues --- 0.10810 0.15785 0.16037 0.16231 0.18852 Eigenvalues --- 0.19504 0.22075 0.23775 0.24660 0.24756 Eigenvalues --- 0.25043 0.26275 0.28243 0.28923 0.30154 Eigenvalues --- 0.31269 0.31892 0.33080 0.33220 0.33292 Eigenvalues --- 0.36866 0.38493 0.50101 0.53812 0.56381 Eigenvalues --- 0.59062 0.93472 0.94433 0.95389 1.01160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-1.97170025D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91061 -0.90415 -0.04497 -0.04792 0.08643 Iteration 1 RMS(Cart)= 0.01154957 RMS(Int)= 0.00008075 Iteration 2 RMS(Cart)= 0.00009521 RMS(Int)= 0.00002868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77478 0.00001 -0.00243 -0.00004 -0.00244 2.77234 R2 2.79500 0.00013 -0.00355 0.00085 -0.00268 2.79232 R3 3.29514 0.00038 0.02232 0.00328 0.02560 3.32074 R4 2.06923 -0.00007 -0.00143 0.00006 -0.00137 2.06786 R5 2.58231 0.00021 0.00024 0.00052 0.00076 2.58307 R6 2.05271 0.00001 0.00006 -0.00002 0.00004 2.05275 R7 2.67157 -0.00049 0.00062 -0.00112 -0.00053 2.67103 R8 2.04966 0.00000 -0.00013 0.00011 -0.00002 2.04964 R9 2.65059 0.00039 -0.00014 0.00060 0.00044 2.65103 R10 2.05380 0.00002 -0.00018 0.00015 -0.00004 2.05377 R11 2.62152 -0.00052 -0.00030 -0.00040 -0.00070 2.62082 R12 2.81753 0.00012 0.00056 0.00003 0.00059 2.81812 R13 3.18852 0.00004 0.00056 0.00060 0.00116 3.18968 R14 2.31292 -0.00018 -0.00037 0.00006 -0.00030 2.31261 R15 2.30461 -0.00039 0.00032 -0.00036 -0.00004 2.30457 R16 2.26750 -0.00047 -0.00108 -0.00080 -0.00188 2.26561 R17 2.26078 0.00014 -0.00192 0.00015 -0.00177 2.25901 A1 2.05986 0.00009 0.00176 0.00015 0.00182 2.06168 A2 1.81676 -0.00026 -0.00595 -0.00096 -0.00693 1.80983 A3 1.97685 0.00001 0.00643 0.00053 0.00685 1.98370 A4 1.92656 0.00014 -0.00718 0.00113 -0.00607 1.92049 A5 1.95638 -0.00008 0.00545 0.00005 0.00538 1.96176 A6 1.68219 0.00009 -0.00362 -0.00120 -0.00476 1.67744 A7 2.11210 -0.00010 -0.00080 -0.00020 -0.00096 2.11115 A8 2.04466 0.00011 0.00077 0.00071 0.00146 2.04611 A9 2.12594 -0.00000 -0.00003 -0.00044 -0.00049 2.12544 A10 2.07892 -0.00004 -0.00044 0.00012 -0.00031 2.07861 A11 2.11725 -0.00006 0.00128 -0.00102 0.00026 2.11751 A12 2.08701 0.00010 -0.00084 0.00089 0.00006 2.08707 A13 2.13965 0.00009 -0.00001 0.00017 0.00014 2.13979 A14 2.09870 0.00008 -0.00048 0.00076 0.00029 2.09899 A15 2.04482 -0.00017 0.00049 -0.00093 -0.00043 2.04439 A16 2.10491 0.00005 -0.00066 0.00015 -0.00050 2.10440 A17 2.02615 -0.00004 -0.00040 -0.00006 -0.00046 2.02569 A18 2.15124 -0.00001 0.00113 -0.00019 0.00093 2.15217 A19 2.06931 -0.00008 0.00000 -0.00037 -0.00033 2.06898 A20 2.03709 -0.00005 -0.00190 0.00059 -0.00134 2.03575 A21 2.17668 0.00013 0.00196 -0.00022 0.00171 2.17839 A22 2.00916 -0.00012 0.00044 -0.00046 -0.00002 2.00913 A23 2.04434 -0.00000 0.00007 0.00021 0.00027 2.04462 A24 2.22947 0.00013 -0.00048 0.00024 -0.00024 2.22923 A25 1.94221 0.00006 -0.00293 0.00037 -0.00256 1.93965 A26 2.02707 -0.00016 -0.00153 -0.00074 -0.00227 2.02480 A27 2.31379 0.00010 0.00447 0.00038 0.00485 2.31864 D1 -0.03012 -0.00000 -0.00731 0.00160 -0.00570 -0.03581 D2 -3.13875 -0.00003 -0.00550 -0.00039 -0.00587 3.13856 D3 2.11159 0.00003 -0.02030 0.00241 -0.01788 2.09372 D4 -0.99704 0.00000 -0.01848 0.00042 -0.01805 -1.01509 D5 -2.36595 0.00001 -0.02508 0.00074 -0.02438 -2.39033 D6 0.80861 -0.00002 -0.02327 -0.00125 -0.02456 0.78405 D7 0.05866 -0.00002 0.00490 -0.00064 0.00425 0.06291 D8 -3.06773 -0.00003 0.00101 -0.00053 0.00047 -3.06726 D9 -2.02651 0.00015 0.01759 -0.00039 0.01719 -2.00933 D10 1.13028 0.00014 0.01369 -0.00029 0.01341 1.14369 D11 2.40332 0.00001 0.02293 0.00042 0.02338 2.42670 D12 -0.72307 -0.00000 0.01904 0.00052 0.01960 -0.70347 D13 0.98614 -0.00005 0.01372 0.00113 0.01480 1.00094 D14 -2.16976 0.00007 0.01465 0.00152 0.01613 -2.15363 D15 -3.07017 -0.00003 0.00748 0.00136 0.00889 -3.06128 D16 0.05711 0.00009 0.00842 0.00176 0.01023 0.06734 D17 -1.03788 -0.00003 0.00960 0.00120 0.01079 -1.02708 D18 2.08941 0.00009 0.01054 0.00159 0.01213 2.10153 D19 0.00363 0.00001 0.00538 -0.00185 0.00352 0.00715 D20 -3.13693 0.00004 0.00289 -0.00050 0.00239 -3.13455 D21 3.11071 0.00004 0.00350 0.00026 0.00374 3.11445 D22 -0.02985 0.00007 0.00101 0.00161 0.00261 -0.02725 D23 -0.00525 0.00002 -0.00108 0.00118 0.00009 -0.00516 D24 3.13098 0.00006 -0.00119 0.00161 0.00043 3.13141 D25 3.13533 -0.00002 0.00137 -0.00015 0.00120 3.13653 D26 -0.01162 0.00003 0.00126 0.00029 0.00154 -0.01008 D27 0.03590 -0.00004 -0.00128 -0.00021 -0.00148 0.03442 D28 3.13369 -0.00003 0.00040 -0.00269 -0.00228 3.13141 D29 -3.10049 -0.00008 -0.00117 -0.00064 -0.00181 -3.10230 D30 -0.00270 -0.00007 0.00051 -0.00312 -0.00261 -0.00531 D31 -0.06167 0.00004 -0.00078 -0.00001 -0.00078 -0.06244 D32 3.06341 0.00005 0.00340 -0.00011 0.00331 3.06671 D33 3.12697 0.00004 -0.00253 0.00265 0.00012 3.12710 D34 -0.03114 0.00004 0.00165 0.00255 0.00421 -0.02693 D35 -0.51721 -0.00002 0.00891 -0.00033 0.00858 -0.50863 D36 2.60366 0.00007 0.01025 -0.00089 0.00936 2.61302 D37 2.57930 -0.00001 0.01059 -0.00287 0.00771 2.58701 D38 -0.58302 0.00008 0.01192 -0.00343 0.00849 -0.57452 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.040701 0.001800 NO RMS Displacement 0.011578 0.001200 NO Predicted change in Energy=-9.769331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187440 0.165961 0.131965 2 6 0 0.016200 -0.076879 1.568615 3 6 0 1.096411 -0.150799 2.402942 4 6 0 2.392703 0.019071 1.865715 5 6 0 2.620600 0.256084 0.501925 6 6 0 1.557480 0.374441 -0.380798 7 17 0 1.702423 0.760358 -2.017587 8 7 0 4.045308 0.426580 0.095644 9 8 0 4.779627 0.889372 0.958338 10 8 0 4.348188 0.075206 -1.032207 11 1 0 3.264300 -0.026560 2.513315 12 1 0 0.977035 -0.336511 3.464858 13 1 0 -0.997257 -0.225348 1.930341 14 7 0 -0.526533 -1.253821 -0.617987 15 8 0 -1.669612 -1.390787 -0.283323 16 8 0 0.185703 -1.873554 -1.351248 17 1 0 -0.526006 0.886340 -0.279694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467057 0.000000 3 C 2.466556 1.366902 0.000000 4 C 2.809029 2.396923 1.413450 0.000000 5 C 2.462775 2.834006 2.470339 1.402867 0.000000 6 C 1.477632 2.525756 2.870134 2.422954 1.386879 7 Cl 2.696118 4.050328 4.553958 4.013232 2.728605 8 N 3.866831 4.319355 3.788534 2.455671 1.491283 9 O 4.721693 4.898603 4.090833 2.697807 2.295814 10 O 4.321499 5.055049 4.735544 3.496430 2.317507 11 H 3.895504 3.383067 2.174249 1.086807 2.130710 12 H 3.461808 2.141577 1.084622 2.165136 3.439687 13 H 2.188786 1.086271 2.147640 3.399374 3.919316 14 N 1.757262 2.541846 3.602307 4.038684 3.665851 15 O 2.458571 2.828072 4.050243 4.807126 4.662051 16 O 2.521815 3.432546 4.229801 4.336096 3.728047 17 H 1.094265 2.153608 3.302186 3.724755 3.302920 6 7 8 9 10 6 C 0.000000 7 Cl 1.687904 0.000000 8 N 2.533575 3.172737 0.000000 9 O 3.527134 4.282751 1.223782 0.000000 10 O 2.881307 2.905251 1.219527 2.193462 0.000000 11 H 3.383774 4.856724 2.580784 2.356502 3.708894 12 H 3.953662 5.637953 4.620413 4.716475 5.635404 13 H 3.496826 4.883239 5.405422 5.963202 6.118889 14 N 2.655298 3.314218 4.922880 5.935774 5.069596 15 O 3.679626 4.359555 6.008889 6.952232 6.238901 16 O 2.806604 3.111582 4.720240 5.837130 4.607140 17 H 2.147830 2.828787 4.609682 5.448162 4.998198 11 12 13 14 15 11 H 0.000000 12 H 2.496614 0.000000 13 H 4.305838 2.502985 0.000000 14 N 5.067705 4.446550 2.788066 0.000000 15 O 5.833162 4.707983 2.590486 1.198912 0.000000 16 O 5.274846 5.116991 3.858083 1.195417 2.194476 17 H 4.795905 4.216180 2.518369 2.166733 2.548167 16 17 16 O 0.000000 17 H 3.044959 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243173 0.307145 -0.671066 2 6 0 -1.354988 1.761022 -0.509828 3 6 0 -0.282864 2.508678 -0.109850 4 6 0 0.949502 1.863684 0.141347 5 6 0 1.119492 0.478081 0.002624 6 6 0 0.073144 -0.320824 -0.433658 7 17 0 0.187125 -1.977363 -0.736815 8 7 0 2.485027 -0.046750 0.292088 9 8 0 3.399609 0.736496 0.073665 10 8 0 2.563291 -1.181096 0.732974 11 1 0 1.816697 2.440921 0.451053 12 1 0 -0.360638 3.582987 0.017488 13 1 0 -2.328454 2.207820 -0.690714 14 7 0 -2.426830 -0.329279 0.461139 15 8 0 -3.521726 0.100474 0.228964 16 8 0 -2.010298 -1.093110 1.280947 17 1 0 -1.729803 -0.073178 -1.574370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1365735 0.5770754 0.4304838 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.2269156640 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.68D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001328 -0.000319 -0.000983 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07832722 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201765 -0.000059053 -0.000048224 2 6 -0.000299234 -0.000036506 -0.000171562 3 6 0.000737865 0.000161180 -0.000030098 4 6 -0.000602941 -0.000116559 0.000589617 5 6 -0.000162298 0.000137888 -0.000352677 6 6 0.000222640 0.000100220 0.000090318 7 17 0.000038528 0.000011364 -0.000050539 8 7 0.000192048 -0.000155333 -0.000414768 9 8 -0.000025512 0.000043491 0.000053817 10 8 -0.000135411 0.000115644 0.000294908 11 1 0.000060594 -0.000074814 -0.000087211 12 1 -0.000087098 -0.000044289 -0.000014212 13 1 0.000011997 0.000002175 0.000039601 14 7 -0.000795477 -0.000020958 0.000383582 15 8 0.000352041 0.000021727 -0.000142002 16 8 0.000258162 -0.000144168 -0.000169498 17 1 0.000032332 0.000057990 0.000028947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795477 RMS 0.000247990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478035 RMS 0.000115619 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 14 15 16 17 DE= -1.35D-05 DEPred=-9.77D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.4481D-01 2.2360D-01 Trust test= 1.39D+00 RLast= 7.45D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00152 0.00256 0.00506 0.01137 0.01237 Eigenvalues --- 0.01598 0.01656 0.02606 0.02800 0.02893 Eigenvalues --- 0.03031 0.05067 0.07656 0.07798 0.08355 Eigenvalues --- 0.10734 0.15820 0.16036 0.16286 0.18752 Eigenvalues --- 0.18883 0.22068 0.23815 0.24446 0.24739 Eigenvalues --- 0.25035 0.26132 0.27893 0.28579 0.30209 Eigenvalues --- 0.31148 0.31927 0.33075 0.33225 0.33287 Eigenvalues --- 0.37390 0.38742 0.49885 0.53865 0.56536 Eigenvalues --- 0.56696 0.93601 0.94820 0.95320 0.99659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-5.28763049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42576 -0.15952 -1.06037 0.63186 0.26550 RFO-DIIS coefs: -0.10324 Iteration 1 RMS(Cart)= 0.00608596 RMS(Int)= 0.00002981 Iteration 2 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77234 0.00000 -0.00062 -0.00039 -0.00101 2.77132 R2 2.79232 0.00006 -0.00019 -0.00079 -0.00099 2.79133 R3 3.32074 0.00016 0.00811 0.00133 0.00944 3.33018 R4 2.06786 0.00001 -0.00042 -0.00001 -0.00043 2.06744 R5 2.58307 0.00024 0.00074 0.00018 0.00092 2.58399 R6 2.05275 0.00000 -0.00001 0.00004 0.00003 2.05278 R7 2.67103 -0.00048 -0.00101 -0.00042 -0.00143 2.66961 R8 2.04964 0.00000 -0.00003 0.00004 0.00001 2.04965 R9 2.65103 0.00036 0.00105 0.00007 0.00112 2.65216 R10 2.05377 -0.00000 -0.00014 0.00012 -0.00001 2.05375 R11 2.62082 -0.00024 -0.00125 0.00043 -0.00082 2.62000 R12 2.81812 0.00005 0.00107 -0.00051 0.00056 2.81868 R13 3.18968 0.00005 0.00041 0.00032 0.00073 3.19041 R14 2.31261 0.00004 -0.00021 0.00020 -0.00001 2.31260 R15 2.30457 -0.00034 -0.00046 0.00000 -0.00046 2.30411 R16 2.26561 -0.00038 -0.00096 -0.00017 -0.00113 2.26448 R17 2.25901 0.00033 -0.00078 0.00056 -0.00022 2.25879 A1 2.06168 0.00003 0.00067 0.00019 0.00088 2.06256 A2 1.80983 -0.00016 -0.00334 -0.00007 -0.00340 1.80643 A3 1.98370 0.00000 0.00190 0.00021 0.00213 1.98583 A4 1.92049 0.00016 -0.00085 -0.00031 -0.00116 1.91933 A5 1.96176 -0.00006 0.00126 0.00006 0.00136 1.96312 A6 1.67744 0.00004 -0.00080 -0.00023 -0.00105 1.67639 A7 2.11115 -0.00003 -0.00049 0.00008 -0.00043 2.11072 A8 2.04611 0.00006 0.00084 0.00001 0.00086 2.04698 A9 2.12544 -0.00002 -0.00039 -0.00009 -0.00047 2.12498 A10 2.07861 -0.00000 -0.00024 0.00006 -0.00018 2.07842 A11 2.11751 -0.00009 -0.00024 -0.00042 -0.00065 2.11686 A12 2.08707 0.00009 0.00047 0.00036 0.00084 2.08790 A13 2.13979 0.00002 0.00037 -0.00032 0.00006 2.13985 A14 2.09899 0.00009 0.00052 0.00033 0.00085 2.09985 A15 2.04439 -0.00010 -0.00089 -0.00002 -0.00091 2.04348 A16 2.10440 0.00006 -0.00014 0.00024 0.00010 2.10450 A17 2.02569 0.00005 -0.00027 0.00010 -0.00018 2.02551 A18 2.15217 -0.00011 0.00047 -0.00033 0.00014 2.15231 A19 2.06898 -0.00007 -0.00022 -0.00022 -0.00045 2.06853 A20 2.03575 0.00009 -0.00097 0.00057 -0.00039 2.03536 A21 2.17839 -0.00002 0.00120 -0.00035 0.00086 2.17925 A22 2.00913 -0.00005 0.00030 -0.00065 -0.00035 2.00878 A23 2.04462 -0.00003 0.00028 -0.00004 0.00024 2.04486 A24 2.22923 0.00008 -0.00054 0.00067 0.00013 2.22936 A25 1.93965 0.00011 -0.00044 -0.00001 -0.00045 1.93921 A26 2.02480 -0.00013 -0.00104 -0.00061 -0.00165 2.02315 A27 2.31864 0.00002 0.00153 0.00059 0.00211 2.32075 D1 -0.03581 -0.00004 -0.00428 0.00090 -0.00338 -0.03920 D2 3.13856 -0.00004 -0.00318 0.00079 -0.00240 3.13617 D3 2.09372 0.00005 -0.00756 0.00056 -0.00699 2.08673 D4 -1.01509 0.00006 -0.00646 0.00046 -0.00600 -1.02109 D5 -2.39033 0.00002 -0.00952 0.00034 -0.00917 -2.39950 D6 0.78405 0.00002 -0.00842 0.00024 -0.00818 0.77587 D7 0.06291 0.00002 0.00237 -0.00065 0.00172 0.06463 D8 -3.06726 0.00000 0.00058 -0.00072 -0.00013 -3.06739 D9 -2.00933 0.00009 0.00701 -0.00044 0.00657 -2.00276 D10 1.14369 0.00007 0.00522 -0.00051 0.00472 1.14841 D11 2.42670 -0.00001 0.00782 -0.00004 0.00776 2.43446 D12 -0.70347 -0.00003 0.00603 -0.00010 0.00591 -0.69756 D13 1.00094 -0.00000 0.01045 0.00164 0.01211 1.01305 D14 -2.15363 0.00000 0.01328 -0.00010 0.01320 -2.14043 D15 -3.06128 0.00002 0.00869 0.00164 0.01033 -3.05095 D16 0.06734 0.00003 0.01152 -0.00009 0.01142 0.07876 D17 -1.02708 0.00002 0.00950 0.00151 0.01100 -1.01608 D18 2.10153 0.00003 0.01233 -0.00023 0.01209 2.11362 D19 0.00715 0.00002 0.00236 -0.00064 0.00171 0.00886 D20 -3.13455 0.00005 0.00344 -0.00065 0.00279 -3.13175 D21 3.11445 0.00001 0.00123 -0.00053 0.00070 3.11515 D22 -0.02725 0.00004 0.00232 -0.00054 0.00179 -0.02546 D23 -0.00516 0.00003 0.00156 0.00012 0.00167 -0.00349 D24 3.13141 0.00005 0.00205 0.00026 0.00232 3.13373 D25 3.13653 -0.00000 0.00048 0.00013 0.00061 3.13714 D26 -0.01008 0.00002 0.00098 0.00027 0.00125 -0.00883 D27 0.03442 -0.00004 -0.00347 0.00013 -0.00334 0.03107 D28 3.13141 -0.00002 -0.00220 0.00045 -0.00176 3.12965 D29 -3.10230 -0.00006 -0.00396 -0.00001 -0.00397 -3.10627 D30 -0.00531 -0.00004 -0.00269 0.00030 -0.00238 -0.00769 D31 -0.06244 0.00002 0.00137 0.00015 0.00153 -0.06091 D32 3.06671 0.00004 0.00330 0.00023 0.00353 3.07025 D33 3.12710 -0.00001 0.00003 -0.00020 -0.00017 3.12692 D34 -0.02693 0.00001 0.00195 -0.00012 0.00183 -0.02510 D35 -0.50863 -0.00004 0.00216 -0.00024 0.00193 -0.50670 D36 2.61302 0.00002 0.00417 -0.00139 0.00279 2.61581 D37 2.58701 -0.00001 0.00346 0.00010 0.00356 2.59057 D38 -0.57452 0.00005 0.00546 -0.00104 0.00442 -0.57010 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.029843 0.001800 NO RMS Displacement 0.006091 0.001200 NO Predicted change in Energy=-2.211957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187420 0.170493 0.132258 2 6 0 0.015542 -0.072753 1.568216 3 6 0 1.096330 -0.151307 2.402169 4 6 0 2.392017 0.016241 1.864740 5 6 0 2.619701 0.257592 0.501063 6 6 0 1.556803 0.378663 -0.380876 7 17 0 1.700508 0.764919 -2.018093 8 7 0 4.044825 0.427262 0.094812 9 8 0 4.780235 0.884033 0.959775 10 8 0 4.346388 0.082151 -1.035058 11 1 0 3.264590 -0.035009 2.510590 12 1 0 0.976320 -0.339972 3.463498 13 1 0 -0.998016 -0.218767 1.930702 14 7 0 -0.524704 -1.257755 -0.615097 15 8 0 -1.670516 -1.389137 -0.289817 16 8 0 0.194670 -1.884116 -1.335456 17 1 0 -0.528105 0.886615 -0.282611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466521 0.000000 3 C 2.466205 1.367388 0.000000 4 C 2.808120 2.396556 1.412695 0.000000 5 C 2.461624 2.833652 2.470235 1.403462 0.000000 6 C 1.477109 2.525514 2.870234 2.423164 1.386444 7 Cl 2.695699 4.049990 4.554472 4.014361 2.729184 8 N 3.866123 4.319266 3.788438 2.456289 1.491579 9 O 4.721004 4.897748 4.089448 2.697334 2.295812 10 O 4.320585 5.055419 4.736234 3.497533 2.317735 11 H 3.894570 3.383165 2.174082 1.086800 2.130657 12 H 3.461228 2.141634 1.084627 2.164974 3.440029 13 H 2.188877 1.086285 2.147816 3.398809 3.919012 14 N 1.762257 2.542233 3.599426 4.034838 3.664610 15 O 2.462218 2.833363 4.053942 4.808469 4.662957 16 O 2.525006 3.427015 4.217281 4.322146 3.720281 17 H 1.094040 2.154414 3.305164 3.727704 3.304315 6 7 8 9 10 6 C 0.000000 7 Cl 1.688290 0.000000 8 N 2.533554 3.173988 0.000000 9 O 3.527500 4.285627 1.223776 0.000000 10 O 2.880566 2.903999 1.219282 2.193307 0.000000 11 H 3.383525 4.857490 2.580396 2.355174 3.708859 12 H 3.953809 5.638535 4.620867 4.715568 5.636715 13 H 3.496772 4.882894 5.405376 5.962135 6.119554 14 N 2.658081 3.318310 4.921773 5.933789 5.069443 15 O 3.680896 4.357832 6.009357 6.952767 6.238847 16 O 2.808345 3.122648 4.712943 5.827362 4.603608 17 H 2.148141 2.827265 4.611414 5.451789 4.997402 11 12 13 14 15 11 H 0.000000 12 H 2.497441 0.000000 13 H 4.305792 2.502430 0.000000 14 N 5.061993 4.441884 2.790091 0.000000 15 O 5.833628 4.711036 2.598601 1.198312 0.000000 16 O 5.256965 5.101502 3.855344 1.195301 2.194831 17 H 4.799573 4.219140 2.518221 2.169996 2.546410 16 17 16 O 0.000000 17 H 3.050875 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242219 0.304225 -0.675779 2 6 0 -1.356461 1.757654 -0.517111 3 6 0 -0.286197 2.507001 -0.113669 4 6 0 0.945494 1.863771 0.141085 5 6 0 1.118202 0.478056 0.000824 6 6 0 0.073973 -0.322158 -0.436750 7 17 0 0.188751 -1.979481 -0.737469 8 7 0 2.484375 -0.044700 0.292551 9 8 0 3.397506 0.741547 0.078929 10 8 0 2.564297 -1.180284 0.729255 11 1 0 1.810992 2.440942 0.455597 12 1 0 -0.366756 3.581042 0.014241 13 1 0 -2.329632 2.203712 -0.701465 14 7 0 -2.426146 -0.328595 0.465889 15 8 0 -3.523106 0.090164 0.226577 16 8 0 -2.003192 -1.077872 1.295612 17 1 0 -1.731762 -0.081197 -1.575068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1356237 0.5769194 0.4308769 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.1371767138 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.67D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000947 -0.000122 -0.000486 Ang= 0.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07833104 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025649 -0.000020004 -0.000033520 2 6 -0.000070191 -0.000009855 -0.000050631 3 6 0.000191413 0.000021320 -0.000009776 4 6 -0.000122450 -0.000034779 0.000137993 5 6 0.000059403 -0.000009586 -0.000069126 6 6 -0.000022464 0.000045406 -0.000011851 7 17 0.000034269 0.000011012 -0.000020405 8 7 -0.000081366 -0.000043756 -0.000138582 9 8 0.000058130 0.000041128 0.000075404 10 8 -0.000011567 0.000011412 0.000066972 11 1 0.000009353 -0.000009258 -0.000014825 12 1 -0.000023493 0.000003540 -0.000000291 13 1 -0.000000822 -0.000003216 0.000005905 14 7 -0.000234938 0.000046285 0.000215443 15 8 0.000109139 -0.000003374 -0.000070828 16 8 0.000087314 -0.000060819 -0.000092296 17 1 -0.000007377 0.000014543 0.000010414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234938 RMS 0.000074120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139987 RMS 0.000035149 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 14 15 16 17 18 DE= -3.82D-06 DEPred=-2.21D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 5.4481D-01 1.1604D-01 Trust test= 1.73D+00 RLast= 3.87D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00150 0.00246 0.00511 0.01192 0.01214 Eigenvalues --- 0.01583 0.01641 0.02515 0.02731 0.02891 Eigenvalues --- 0.02990 0.05066 0.07595 0.07777 0.08423 Eigenvalues --- 0.10819 0.15522 0.15844 0.16037 0.17443 Eigenvalues --- 0.18856 0.22078 0.23833 0.23976 0.24772 Eigenvalues --- 0.24891 0.26092 0.27445 0.28861 0.30316 Eigenvalues --- 0.31188 0.31920 0.33075 0.33232 0.33286 Eigenvalues --- 0.37776 0.38936 0.47703 0.52208 0.53844 Eigenvalues --- 0.56890 0.91871 0.94004 0.95322 0.95831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-4.13803332D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05728 0.11675 -0.26183 -0.04504 0.15124 RFO-DIIS coefs: -0.01484 -0.00356 Iteration 1 RMS(Cart)= 0.00125901 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 -0.00001 -0.00015 0.00001 -0.00014 2.77118 R2 2.79133 0.00004 0.00009 -0.00016 -0.00007 2.79126 R3 3.33018 0.00001 0.00168 -0.00061 0.00107 3.33126 R4 2.06744 0.00001 -0.00005 0.00001 -0.00004 2.06740 R5 2.58399 0.00007 0.00019 0.00003 0.00023 2.58422 R6 2.05278 0.00000 -0.00000 0.00002 0.00001 2.05280 R7 2.66961 -0.00012 -0.00035 -0.00001 -0.00036 2.66925 R8 2.04965 0.00000 0.00001 -0.00001 0.00000 2.04965 R9 2.65216 0.00008 0.00028 -0.00002 0.00027 2.65242 R10 2.05375 -0.00000 -0.00000 -0.00000 -0.00001 2.05375 R11 2.62000 0.00002 -0.00043 0.00034 -0.00009 2.61991 R12 2.81868 -0.00003 0.00017 -0.00020 -0.00003 2.81865 R13 3.19041 0.00003 0.00016 -0.00004 0.00012 3.19053 R14 2.31260 0.00010 -0.00002 0.00012 0.00011 2.31271 R15 2.30411 -0.00007 -0.00013 0.00002 -0.00012 2.30399 R16 2.26448 -0.00012 -0.00025 -0.00001 -0.00026 2.26423 R17 2.25879 0.00014 -0.00006 0.00019 0.00013 2.25892 A1 2.06256 -0.00000 0.00014 -0.00008 0.00008 2.06264 A2 1.80643 -0.00005 -0.00063 -0.00011 -0.00073 1.80570 A3 1.98583 -0.00000 0.00023 0.00001 0.00025 1.98609 A4 1.91933 0.00004 0.00021 -0.00031 -0.00009 1.91924 A5 1.96312 -0.00000 0.00005 0.00018 0.00026 1.96338 A6 1.67639 0.00001 -0.00023 0.00033 0.00008 1.67647 A7 2.11072 0.00000 -0.00012 0.00010 -0.00003 2.11069 A8 2.04698 0.00000 0.00023 -0.00012 0.00011 2.04709 A9 2.12498 -0.00001 -0.00011 0.00002 -0.00009 2.12489 A10 2.07842 0.00001 -0.00004 0.00004 -0.00001 2.07842 A11 2.11686 -0.00003 -0.00019 -0.00003 -0.00022 2.11663 A12 2.08790 0.00002 0.00023 -0.00001 0.00023 2.08813 A13 2.13985 -0.00000 0.00008 -0.00010 -0.00002 2.13983 A14 2.09985 0.00002 0.00021 -0.00000 0.00021 2.10006 A15 2.04348 -0.00001 -0.00029 0.00010 -0.00019 2.04330 A16 2.10450 0.00001 0.00003 0.00002 0.00005 2.10455 A17 2.02551 -0.00001 -0.00010 0.00004 -0.00005 2.02546 A18 2.15231 -0.00001 0.00007 -0.00008 -0.00001 2.15230 A19 2.06853 -0.00002 -0.00012 0.00003 -0.00010 2.06843 A20 2.03536 0.00006 -0.00006 0.00019 0.00013 2.03549 A21 2.17925 -0.00004 0.00018 -0.00021 -0.00002 2.17922 A22 2.00878 -0.00001 -0.00007 -0.00000 -0.00007 2.00871 A23 2.04486 0.00001 0.00012 -0.00004 0.00008 2.04493 A24 2.22936 0.00000 -0.00005 0.00004 -0.00000 2.22936 A25 1.93921 0.00006 -0.00000 0.00016 0.00015 1.93936 A26 2.02315 -0.00004 -0.00023 -0.00017 -0.00040 2.02275 A27 2.32075 -0.00002 0.00024 0.00000 0.00024 2.32099 D1 -0.03920 -0.00001 -0.00092 0.00011 -0.00081 -0.04001 D2 3.13617 -0.00001 -0.00085 0.00032 -0.00053 3.13563 D3 2.08673 0.00001 -0.00102 -0.00042 -0.00144 2.08528 D4 -1.02109 0.00001 -0.00096 -0.00021 -0.00117 -1.02226 D5 -2.39950 0.00000 -0.00154 -0.00010 -0.00163 -2.40113 D6 0.77587 0.00000 -0.00147 0.00011 -0.00136 0.77451 D7 0.06463 0.00001 0.00102 -0.00019 0.00083 0.06546 D8 -3.06739 0.00000 0.00056 -0.00022 0.00035 -3.06704 D9 -2.00276 0.00003 0.00156 0.00026 0.00182 -2.00093 D10 1.14841 0.00003 0.00110 0.00023 0.00134 1.14975 D11 2.43446 -0.00000 0.00170 -0.00005 0.00164 2.43610 D12 -0.69756 -0.00001 0.00125 -0.00008 0.00116 -0.69640 D13 1.01305 0.00001 0.00226 0.00058 0.00285 1.01590 D14 -2.14043 -0.00001 0.00278 -0.00001 0.00279 -2.13764 D15 -3.05095 0.00001 0.00221 0.00023 0.00243 -3.04852 D16 0.07876 -0.00001 0.00273 -0.00035 0.00237 0.08113 D17 -1.01608 0.00002 0.00224 0.00049 0.00273 -1.01335 D18 2.11362 -0.00000 0.00276 -0.00009 0.00267 2.11629 D19 0.00886 0.00000 0.00013 0.00004 0.00017 0.00903 D20 -3.13175 0.00000 0.00069 -0.00037 0.00031 -3.13144 D21 3.11515 0.00000 0.00007 -0.00018 -0.00011 3.11504 D22 -0.02546 0.00000 0.00062 -0.00059 0.00003 -0.02543 D23 -0.00349 0.00001 0.00059 -0.00012 0.00047 -0.00302 D24 3.13373 0.00000 0.00085 -0.00042 0.00043 3.13415 D25 3.13714 0.00001 0.00004 0.00028 0.00033 3.13747 D26 -0.00883 0.00001 0.00030 -0.00001 0.00029 -0.00854 D27 0.03107 -0.00000 -0.00046 0.00004 -0.00042 0.03065 D28 3.12965 -0.00001 -0.00053 -0.00023 -0.00076 3.12890 D29 -3.10627 -0.00000 -0.00072 0.00033 -0.00039 -3.10666 D30 -0.00769 -0.00001 -0.00078 0.00006 -0.00072 -0.00841 D31 -0.06091 -0.00000 -0.00035 0.00011 -0.00024 -0.06116 D32 3.07025 0.00000 0.00014 0.00014 0.00029 3.07053 D33 3.12692 0.00000 -0.00028 0.00039 0.00012 3.12704 D34 -0.02510 0.00001 0.00022 0.00043 0.00064 -0.02445 D35 -0.50670 -0.00000 -0.00020 -0.00017 -0.00037 -0.50707 D36 2.61581 -0.00001 0.00004 -0.00035 -0.00030 2.61550 D37 2.59057 -0.00000 -0.00027 -0.00044 -0.00071 2.58986 D38 -0.57010 -0.00001 -0.00002 -0.00062 -0.00064 -0.57075 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006622 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-2.030012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187303 0.171296 0.132227 2 6 0 0.015413 -0.072011 1.568095 3 6 0 1.096358 -0.151473 2.401957 4 6 0 2.391900 0.015393 1.864466 5 6 0 2.619504 0.257539 0.500772 6 6 0 1.556606 0.379579 -0.380961 7 17 0 1.700382 0.766443 -2.018094 8 7 0 4.044613 0.427344 0.094574 9 8 0 4.779968 0.883968 0.959740 10 8 0 4.346253 0.082606 -1.035323 11 1 0 3.264686 -0.036932 2.509935 12 1 0 0.976139 -0.340492 3.463200 13 1 0 -0.998153 -0.217610 1.930746 14 7 0 -0.524262 -1.258390 -0.614249 15 8 0 -1.670710 -1.388688 -0.291283 16 8 0 0.196654 -1.886157 -1.331952 17 1 0 -0.528645 0.886735 -0.283036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466445 0.000000 3 C 2.466219 1.367510 0.000000 4 C 2.808061 2.396490 1.412504 0.000000 5 C 2.461477 2.833562 2.470176 1.403602 0.000000 6 C 1.477070 2.525476 2.870275 2.423281 1.386398 7 Cl 2.695828 4.050046 4.554587 4.014541 2.729186 8 N 3.865982 4.319152 3.788304 2.456355 1.491565 9 O 4.720726 4.897446 4.089145 2.697373 2.295793 10 O 4.320637 5.055479 4.736191 3.497541 2.317726 11 H 3.894502 3.383205 2.174035 1.086796 2.130659 12 H 3.461151 2.141611 1.084628 2.164944 3.440097 13 H 2.188887 1.086293 2.147881 3.398697 3.918933 14 N 1.762825 2.541922 3.598496 4.033677 3.663957 15 O 2.462747 2.834420 4.054739 4.808690 4.662977 16 O 2.525276 3.425528 4.214341 4.318806 3.718133 17 H 1.094019 2.154501 3.305706 3.728348 3.304707 6 7 8 9 10 6 C 0.000000 7 Cl 1.688353 0.000000 8 N 2.533494 3.173921 0.000000 9 O 3.527314 4.285459 1.223832 0.000000 10 O 2.880714 2.904153 1.219221 2.193301 0.000000 11 H 3.383534 4.857520 2.580272 2.355257 3.708495 12 H 3.953861 5.638653 4.620903 4.715477 5.636789 13 H 3.496773 4.883010 5.405274 5.961796 6.119671 14 N 2.658454 3.319603 4.921255 5.933127 5.069269 15 O 3.681085 4.357835 6.009307 6.952789 6.238762 16 O 2.808454 3.125423 4.711056 5.825136 4.602520 17 H 2.148272 2.827271 4.611759 5.452144 4.997719 11 12 13 14 15 11 H 0.000000 12 H 2.497661 0.000000 13 H 4.305799 2.502268 0.000000 14 N 5.060496 4.440645 2.790125 0.000000 15 O 5.833713 4.711759 2.600226 1.198177 0.000000 16 O 5.252862 5.098054 3.854454 1.195370 2.194884 17 H 4.800334 4.219566 2.518104 2.170549 2.545963 16 17 16 O 0.000000 17 H 3.052083 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242260 0.303331 -0.676637 2 6 0 -1.357058 1.756709 -0.518598 3 6 0 -0.287223 2.506549 -0.114523 4 6 0 0.944319 1.863842 0.141215 5 6 0 1.117690 0.478081 0.000833 6 6 0 0.074089 -0.322534 -0.437359 7 17 0 0.189726 -1.979902 -0.737852 8 7 0 2.484056 -0.044015 0.292761 9 8 0 3.396848 0.742662 0.078952 10 8 0 2.564532 -1.179416 0.729670 11 1 0 1.809430 2.441108 0.456609 12 1 0 -0.368481 3.580566 0.013152 13 1 0 -2.330236 2.202491 -0.703625 14 7 0 -2.425887 -0.328478 0.466778 15 8 0 -3.523441 0.087489 0.225999 16 8 0 -2.001479 -1.074639 1.298662 17 1 0 -1.732258 -0.083012 -1.575257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354509 0.5768879 0.4309897 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.1245824309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.67D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 -0.000018 -0.000170 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.07833128 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006656 0.000009856 -0.000022885 2 6 -0.000002727 -0.000005894 -0.000001714 3 6 0.000027477 -0.000008995 -0.000002778 4 6 -0.000008560 -0.000004000 0.000021870 5 6 0.000051438 0.000001729 -0.000012567 6 6 -0.000028805 -0.000000898 -0.000002971 7 17 0.000015919 0.000004908 -0.000011263 8 7 -0.000072802 -0.000016390 -0.000040679 9 8 0.000028603 0.000020776 0.000043339 10 8 0.000005333 -0.000007726 0.000001688 11 1 -0.000001167 -0.000000723 0.000003504 12 1 -0.000003695 0.000003492 0.000002544 13 1 -0.000000747 -0.000000208 0.000001235 14 7 -0.000039858 0.000022395 0.000054812 15 8 0.000026785 -0.000004680 -0.000020226 16 8 0.000013416 -0.000011599 -0.000018014 17 1 -0.000003954 -0.000002042 0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072802 RMS 0.000021503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055476 RMS 0.000011266 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 14 15 16 17 18 19 DE= -2.42D-07 DEPred=-2.03D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.21D-03 DXMaxT set to 3.24D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00147 0.00237 0.00480 0.01161 0.01253 Eigenvalues --- 0.01585 0.01634 0.02564 0.02717 0.02900 Eigenvalues --- 0.02964 0.04981 0.07612 0.07712 0.08477 Eigenvalues --- 0.10823 0.14986 0.15913 0.16037 0.17484 Eigenvalues --- 0.18829 0.22071 0.23359 0.23862 0.24503 Eigenvalues --- 0.24811 0.26246 0.27428 0.28811 0.30455 Eigenvalues --- 0.31164 0.31899 0.33076 0.33233 0.33285 Eigenvalues --- 0.36884 0.39381 0.46092 0.51609 0.53841 Eigenvalues --- 0.56760 0.88511 0.93868 0.94812 0.96015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.94964527D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.51078 -0.44783 -0.11734 0.03407 0.06599 RFO-DIIS coefs: -0.02589 -0.01979 0.00000 Iteration 1 RMS(Cart)= 0.00041721 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77118 0.00001 -0.00004 0.00009 0.00006 2.77124 R2 2.79126 0.00001 -0.00001 0.00004 0.00003 2.79129 R3 3.33126 -0.00001 0.00009 -0.00025 -0.00017 3.33109 R4 2.06740 -0.00000 0.00002 -0.00003 -0.00000 2.06739 R5 2.58422 0.00001 0.00009 -0.00005 0.00004 2.58426 R6 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R7 2.66925 -0.00002 -0.00017 0.00010 -0.00007 2.66918 R8 2.04965 0.00000 0.00001 0.00000 0.00001 2.04966 R9 2.65242 0.00002 0.00010 -0.00003 0.00006 2.65248 R10 2.05375 0.00000 0.00001 -0.00000 0.00000 2.05375 R11 2.61991 0.00002 0.00003 -0.00002 0.00000 2.61992 R12 2.81865 -0.00004 -0.00009 -0.00008 -0.00017 2.81848 R13 3.19053 0.00001 0.00005 -0.00002 0.00003 3.19055 R14 2.31271 0.00006 0.00009 0.00000 0.00009 2.31279 R15 2.30399 0.00000 -0.00005 0.00004 -0.00001 2.30398 R16 2.26423 -0.00003 -0.00010 0.00004 -0.00006 2.26416 R17 2.25892 0.00002 0.00015 -0.00006 0.00008 2.25900 A1 2.06264 -0.00000 -0.00000 -0.00005 -0.00005 2.06259 A2 1.80570 -0.00001 -0.00014 -0.00003 -0.00017 1.80553 A3 1.98609 0.00000 -0.00002 0.00004 0.00002 1.98611 A4 1.91924 0.00000 0.00011 -0.00014 -0.00003 1.91921 A5 1.96338 0.00001 0.00002 0.00009 0.00011 1.96349 A6 1.67647 0.00000 0.00004 0.00008 0.00012 1.67659 A7 2.11069 0.00001 0.00001 0.00003 0.00004 2.11072 A8 2.04709 -0.00000 0.00002 -0.00003 -0.00001 2.04708 A9 2.12489 -0.00000 -0.00004 0.00001 -0.00003 2.12486 A10 2.07842 0.00000 0.00002 -0.00002 0.00000 2.07842 A11 2.11663 -0.00000 -0.00015 0.00009 -0.00006 2.11657 A12 2.08813 0.00000 0.00013 -0.00007 0.00006 2.08819 A13 2.13983 -0.00000 -0.00004 0.00001 -0.00003 2.13979 A14 2.10006 -0.00000 0.00011 -0.00009 0.00002 2.10008 A15 2.04330 0.00001 -0.00007 0.00008 0.00001 2.04331 A16 2.10455 0.00001 0.00005 -0.00000 0.00004 2.10460 A17 2.02546 -0.00000 0.00003 -0.00002 0.00000 2.02546 A18 2.15230 -0.00000 -0.00008 0.00003 -0.00005 2.15225 A19 2.06843 -0.00001 -0.00005 0.00004 -0.00001 2.06842 A20 2.03549 0.00003 0.00018 -0.00003 0.00016 2.03565 A21 2.17922 -0.00002 -0.00013 -0.00002 -0.00015 2.17907 A22 2.00871 -0.00001 -0.00004 -0.00003 -0.00007 2.00864 A23 2.04493 0.00001 0.00002 0.00002 0.00004 2.04498 A24 2.22936 0.00000 0.00002 0.00001 0.00002 2.22938 A25 1.93936 0.00002 0.00015 -0.00000 0.00014 1.93951 A26 2.02275 -0.00001 -0.00016 0.00008 -0.00008 2.02267 A27 2.32099 -0.00001 0.00001 -0.00007 -0.00007 2.32092 D1 -0.04001 0.00000 -0.00018 0.00011 -0.00007 -0.04007 D2 3.13563 0.00000 -0.00001 -0.00002 -0.00003 3.13561 D3 2.08528 -0.00000 -0.00014 -0.00013 -0.00027 2.08502 D4 -1.02226 -0.00000 0.00003 -0.00026 -0.00023 -1.02249 D5 -2.40113 -0.00000 -0.00017 -0.00004 -0.00021 -2.40133 D6 0.77451 -0.00000 -0.00000 -0.00016 -0.00017 0.77435 D7 0.06546 -0.00000 0.00034 -0.00024 0.00010 0.06556 D8 -3.06704 -0.00000 0.00021 -0.00016 0.00005 -3.06699 D9 -2.00093 0.00001 0.00043 -0.00005 0.00038 -2.00055 D10 1.14975 0.00001 0.00031 0.00002 0.00033 1.15008 D11 2.43610 -0.00000 0.00032 -0.00011 0.00020 2.43630 D12 -0.69640 -0.00000 0.00019 -0.00004 0.00015 -0.69625 D13 1.01590 0.00001 0.00078 -0.00001 0.00078 1.01667 D14 -2.13764 0.00000 0.00052 0.00019 0.00071 -2.13693 D15 -3.04852 -0.00000 0.00076 -0.00017 0.00059 -3.04792 D16 0.08113 -0.00001 0.00050 0.00003 0.00053 0.08166 D17 -1.01335 0.00001 0.00083 -0.00007 0.00076 -1.01260 D18 2.11629 0.00000 0.00056 0.00013 0.00069 2.11698 D19 0.00903 0.00000 -0.00010 0.00012 0.00002 0.00906 D20 -3.13144 -0.00000 -0.00000 -0.00008 -0.00009 -3.13153 D21 3.11504 0.00000 -0.00027 0.00025 -0.00002 3.11502 D22 -0.02543 -0.00000 -0.00018 0.00005 -0.00013 -0.02556 D23 -0.00302 -0.00000 0.00022 -0.00023 -0.00001 -0.00303 D24 3.13415 -0.00000 0.00018 -0.00018 0.00000 3.13415 D25 3.13747 0.00000 0.00013 -0.00003 0.00010 3.13757 D26 -0.00854 0.00000 0.00009 0.00002 0.00011 -0.00843 D27 0.03065 0.00000 -0.00004 0.00009 0.00005 0.03070 D28 3.12890 0.00000 -0.00018 0.00013 -0.00005 3.12884 D29 -3.10666 0.00000 -0.00001 0.00005 0.00004 -3.10662 D30 -0.00841 0.00000 -0.00015 0.00008 -0.00006 -0.00848 D31 -0.06116 0.00000 -0.00023 0.00014 -0.00010 -0.06125 D32 3.07053 0.00000 -0.00009 0.00006 -0.00004 3.07050 D33 3.12704 0.00000 -0.00009 0.00010 0.00001 3.12706 D34 -0.02445 0.00000 0.00005 0.00002 0.00007 -0.02438 D35 -0.50707 0.00000 -0.00079 -0.00021 -0.00100 -0.50808 D36 2.61550 -0.00001 -0.00090 -0.00020 -0.00110 2.61440 D37 2.58986 0.00000 -0.00093 -0.00017 -0.00111 2.58876 D38 -0.57075 -0.00001 -0.00104 -0.00016 -0.00121 -0.57195 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001855 0.001800 NO RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.838986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187219 0.171468 0.132208 2 6 0 0.015418 -0.071993 1.568091 3 6 0 1.096409 -0.151646 2.401912 4 6 0 2.391911 0.015193 1.864410 5 6 0 2.619447 0.257497 0.500701 6 6 0 1.556534 0.379781 -0.380985 7 17 0 1.700556 0.766908 -2.018050 8 7 0 4.044448 0.427322 0.094464 9 8 0 4.779597 0.884889 0.959372 10 8 0 4.346313 0.081624 -1.035075 11 1 0 3.264731 -0.037280 2.509826 12 1 0 0.976144 -0.340702 3.463147 13 1 0 -0.998133 -0.217589 1.930790 14 7 0 -0.524139 -1.258319 -0.614059 15 8 0 -1.670754 -1.388459 -0.291746 16 8 0 0.197129 -1.886392 -1.331213 17 1 0 -0.528824 0.886852 -0.282979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466475 0.000000 3 C 2.466290 1.367532 0.000000 4 C 2.808133 2.396481 1.412469 0.000000 5 C 2.461487 2.833522 2.470151 1.403634 0.000000 6 C 1.477087 2.525477 2.870305 2.423341 1.386401 7 Cl 2.695987 4.050167 4.554646 4.014541 2.729095 8 N 3.865889 4.319024 3.788200 2.456306 1.491475 9 O 4.720498 4.897301 4.089157 2.697501 2.295702 10 O 4.320728 5.055366 4.735945 3.497302 2.317673 11 H 3.894576 3.383209 2.174016 1.086798 2.130698 12 H 3.461195 2.141597 1.084632 2.164952 3.440113 13 H 2.188909 1.086294 2.147885 3.398675 3.918896 14 N 1.762736 2.541707 3.598192 4.033360 3.663676 15 O 2.462757 2.834652 4.054959 4.808794 4.662935 16 O 2.525171 3.425059 4.213582 4.317998 3.717498 17 H 1.094017 2.154540 3.305828 3.728507 3.304822 6 7 8 9 10 6 C 0.000000 7 Cl 1.688369 0.000000 8 N 2.533382 3.173619 0.000000 9 O 3.527014 4.284792 1.223878 0.000000 10 O 2.880902 2.904459 1.219216 2.193350 0.000000 11 H 3.383588 4.857471 2.580269 2.355658 3.708138 12 H 3.953897 5.638714 4.620863 4.715636 5.636524 13 H 3.496782 4.883185 5.405148 5.961651 6.119558 14 N 2.658364 3.319940 4.920912 5.932844 5.068926 15 O 3.681036 4.357919 6.009139 6.952728 6.238492 16 O 2.808283 3.126026 4.710381 5.824585 4.601795 17 H 2.148359 2.827542 4.611772 5.451859 4.998100 11 12 13 14 15 11 H 0.000000 12 H 2.497702 0.000000 13 H 4.305788 2.502208 0.000000 14 N 5.060152 4.440325 2.789991 0.000000 15 O 5.833825 4.712015 2.600581 1.198143 0.000000 16 O 5.251951 5.097246 3.854117 1.195413 2.194861 17 H 4.800504 4.219630 2.518098 2.170576 2.545805 16 17 16 O 0.000000 17 H 3.052325 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242357 0.303133 -0.676805 2 6 0 -1.357273 1.756522 -0.518682 3 6 0 -0.287544 2.506463 -0.114441 4 6 0 0.944015 1.863896 0.141366 5 6 0 1.117518 0.478128 0.000900 6 6 0 0.074075 -0.322586 -0.437494 7 17 0 0.190214 -1.979922 -0.738058 8 7 0 2.483837 -0.043837 0.292828 9 8 0 3.396626 0.742646 0.078027 10 8 0 2.564372 -1.178824 0.730784 11 1 0 1.809042 2.441223 0.456889 12 1 0 -0.368973 3.580477 0.013187 13 1 0 -2.330477 2.202235 -0.703749 14 7 0 -2.425751 -0.328537 0.466790 15 8 0 -3.523510 0.086655 0.225776 16 8 0 -2.000991 -1.074070 1.299120 17 1 0 -1.732401 -0.083233 -1.575387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354383 0.5769003 0.4310379 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.1301900223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.67D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000045 0.000002 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.07833133 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003243 0.000003607 -0.000007710 2 6 0.000008257 0.000001901 0.000000536 3 6 -0.000009499 -0.000005361 -0.000001620 4 6 0.000011273 0.000001442 -0.000001869 5 6 0.000015845 0.000000829 -0.000004112 6 6 -0.000015541 -0.000005397 0.000008160 7 17 0.000001405 0.000000006 -0.000003397 8 7 -0.000024125 -0.000005511 0.000001024 9 8 0.000006159 0.000005783 0.000006954 10 8 0.000003362 -0.000001973 -0.000004366 11 1 -0.000003587 0.000001011 0.000003713 12 1 0.000002113 -0.000001815 -0.000000202 13 1 -0.000001275 0.000001175 -0.000000185 14 7 0.000024513 -0.000003097 -0.000017258 15 8 -0.000011675 0.000001790 0.000007869 16 8 -0.000004932 0.000007282 0.000009610 17 1 0.000000949 -0.000001670 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024513 RMS 0.000007829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015085 RMS 0.000003928 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 9 11 12 13 14 15 16 17 18 19 20 DE= -4.05D-08 DEPred=-2.84D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.92D-03 DXMaxT set to 3.24D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00138 0.00232 0.00371 0.01185 0.01257 Eigenvalues --- 0.01545 0.01625 0.02579 0.02742 0.02901 Eigenvalues --- 0.02974 0.04764 0.07606 0.07672 0.08429 Eigenvalues --- 0.10759 0.15456 0.15940 0.16039 0.17657 Eigenvalues --- 0.18807 0.21970 0.22951 0.23899 0.24281 Eigenvalues --- 0.24802 0.26362 0.27718 0.28977 0.30302 Eigenvalues --- 0.30814 0.31936 0.33072 0.33220 0.33255 Eigenvalues --- 0.36614 0.39551 0.47080 0.52015 0.53875 Eigenvalues --- 0.56675 0.90266 0.93692 0.94600 0.95948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.51703040D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.48595 -0.56014 0.07419 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018386 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77124 -0.00000 0.00004 -0.00003 0.00001 2.77125 R2 2.79129 -0.00001 0.00002 -0.00005 -0.00003 2.79126 R3 3.33109 -0.00001 -0.00016 0.00003 -0.00013 3.33096 R4 2.06739 -0.00000 0.00000 -0.00001 -0.00001 2.06739 R5 2.58426 -0.00000 0.00000 -0.00001 -0.00001 2.58425 R6 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R7 2.66918 0.00000 -0.00001 0.00001 0.00001 2.66919 R8 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R9 2.65248 0.00000 0.00001 -0.00001 0.00000 2.65249 R10 2.05375 -0.00000 0.00000 -0.00001 -0.00000 2.05375 R11 2.61992 0.00000 0.00001 -0.00000 0.00001 2.61993 R12 2.81848 -0.00002 -0.00008 0.00000 -0.00008 2.81840 R13 3.19055 0.00000 0.00001 0.00000 0.00001 3.19056 R14 2.31279 0.00001 0.00003 -0.00001 0.00002 2.31282 R15 2.30398 0.00001 0.00000 0.00000 0.00001 2.30399 R16 2.26416 0.00001 -0.00001 0.00002 0.00001 2.26418 R17 2.25900 -0.00001 0.00003 -0.00003 0.00000 2.25901 A1 2.06259 -0.00000 -0.00003 0.00000 -0.00003 2.06256 A2 1.80553 0.00000 -0.00003 0.00002 -0.00001 1.80553 A3 1.98611 -0.00000 -0.00001 -0.00001 -0.00001 1.98609 A4 1.91921 -0.00000 -0.00001 -0.00001 -0.00002 1.91919 A5 1.96349 0.00000 0.00003 -0.00001 0.00003 1.96352 A6 1.67659 0.00000 0.00005 0.00000 0.00006 1.67665 A7 2.11072 0.00000 0.00002 -0.00000 0.00002 2.11074 A8 2.04708 -0.00000 -0.00001 -0.00000 -0.00002 2.04706 A9 2.12486 -0.00000 -0.00001 0.00000 -0.00000 2.12486 A10 2.07842 0.00000 0.00000 0.00000 0.00001 2.07843 A11 2.11657 0.00000 -0.00001 0.00002 0.00000 2.11657 A12 2.08819 -0.00000 0.00001 -0.00002 -0.00001 2.08818 A13 2.13979 -0.00000 -0.00001 -0.00001 -0.00003 2.13977 A14 2.10008 -0.00000 -0.00001 -0.00002 -0.00002 2.10005 A15 2.04331 0.00001 0.00002 0.00003 0.00005 2.04336 A16 2.10460 -0.00000 0.00002 -0.00001 0.00001 2.10461 A17 2.02546 0.00000 0.00000 0.00001 0.00001 2.02547 A18 2.15225 0.00000 -0.00002 0.00000 -0.00002 2.15223 A19 2.06842 0.00000 0.00000 0.00002 0.00002 2.06844 A20 2.03565 0.00000 0.00007 -0.00003 0.00003 2.03569 A21 2.17907 -0.00000 -0.00007 0.00001 -0.00006 2.17902 A22 2.00864 -0.00000 -0.00003 0.00002 -0.00001 2.00863 A23 2.04498 0.00000 0.00002 -0.00000 0.00001 2.04499 A24 2.22938 -0.00000 0.00001 -0.00001 -0.00000 2.22938 A25 1.93951 -0.00001 0.00006 -0.00006 0.00000 1.93951 A26 2.02267 -0.00000 -0.00001 0.00001 0.00001 2.02268 A27 2.32092 0.00001 -0.00005 0.00004 -0.00001 2.32092 D1 -0.04007 0.00000 0.00003 -0.00005 -0.00002 -0.04009 D2 3.13561 0.00000 0.00003 -0.00001 0.00002 3.13562 D3 2.08502 -0.00000 -0.00002 -0.00004 -0.00007 2.08495 D4 -1.02249 -0.00000 -0.00002 -0.00001 -0.00003 -1.02252 D5 -2.40133 -0.00000 0.00002 -0.00003 -0.00001 -2.40134 D6 0.77435 -0.00000 0.00002 0.00001 0.00003 0.77437 D7 0.06556 -0.00000 -0.00001 -0.00004 -0.00005 0.06551 D8 -3.06699 -0.00000 -0.00000 -0.00006 -0.00006 -3.06705 D9 -2.00055 -0.00000 0.00005 -0.00006 -0.00001 -2.00056 D10 1.15008 -0.00000 0.00006 -0.00008 -0.00001 1.15007 D11 2.43630 -0.00000 -0.00002 -0.00006 -0.00008 2.43623 D12 -0.69625 -0.00000 -0.00001 -0.00007 -0.00008 -0.69633 D13 1.01667 -0.00000 0.00017 -0.00003 0.00013 1.01680 D14 -2.13693 0.00000 0.00014 0.00003 0.00016 -2.13677 D15 -3.04792 -0.00000 0.00011 -0.00002 0.00008 -3.04784 D16 0.08166 0.00000 0.00008 0.00004 0.00012 0.08177 D17 -1.01260 -0.00000 0.00016 -0.00003 0.00013 -1.01247 D18 2.11698 0.00000 0.00014 0.00003 0.00016 2.11715 D19 0.00906 0.00000 -0.00000 0.00010 0.00010 0.00915 D20 -3.13153 0.00000 -0.00007 0.00009 0.00002 -3.13150 D21 3.11502 0.00000 -0.00000 0.00006 0.00006 3.11508 D22 -0.02556 -0.00000 -0.00006 0.00005 -0.00002 -0.02557 D23 -0.00303 -0.00000 -0.00004 -0.00007 -0.00011 -0.00314 D24 3.13415 -0.00000 -0.00003 -0.00008 -0.00011 3.13404 D25 3.13757 -0.00000 0.00002 -0.00006 -0.00004 3.13753 D26 -0.00843 -0.00000 0.00003 -0.00007 -0.00004 -0.00847 D27 0.03070 0.00000 0.00006 -0.00002 0.00004 0.03073 D28 3.12884 0.00000 0.00003 -0.00005 -0.00002 3.12883 D29 -3.10662 0.00000 0.00005 -0.00001 0.00004 -3.10658 D30 -0.00848 0.00000 0.00002 -0.00003 -0.00001 -0.00849 D31 -0.06125 0.00000 -0.00003 0.00007 0.00004 -0.06121 D32 3.07050 0.00000 -0.00004 0.00009 0.00005 3.07055 D33 3.12706 0.00000 -0.00000 0.00010 0.00010 3.12715 D34 -0.02438 0.00000 -0.00001 0.00012 0.00010 -0.02428 D35 -0.50808 -0.00000 -0.00046 -0.00004 -0.00050 -0.50858 D36 2.61440 -0.00000 -0.00051 0.00001 -0.00050 2.61389 D37 2.58876 -0.00000 -0.00048 -0.00007 -0.00056 2.58820 D38 -0.57195 -0.00000 -0.00054 -0.00002 -0.00056 -0.57251 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.404178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4771 -DE/DX = 0.0 ! ! R3 R(1,14) 1.7627 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3675 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4125 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4036 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4915 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2239 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2192 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1981 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1776 -DE/DX = 0.0 ! ! A2 A(2,1,14) 103.4495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 113.7955 -DE/DX = 0.0 ! ! A4 A(6,1,14) 109.9628 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.4997 -DE/DX = 0.0 ! ! A6 A(14,1,17) 96.0617 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9355 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.2891 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.7456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0848 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.2705 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6446 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6012 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.3255 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.0729 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5846 -DE/DX = 0.0 ! ! A17 A(4,5,8) 116.0504 -DE/DX = 0.0 ! ! A18 A(6,5,8) 123.315 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.5118 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.6343 -DE/DX = 0.0 ! ! A21 A(5,6,7) 124.8517 -DE/DX = 0.0 ! ! A22 A(5,8,9) 115.0865 -DE/DX = 0.0 ! ! A23 A(5,8,10) 117.1685 -DE/DX = 0.0 ! ! A24 A(9,8,10) 127.7343 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.1255 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.8907 -DE/DX = 0.0 ! ! A27 A(15,14,16) 132.9791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.2961 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.657 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.4626 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -58.5843 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -137.5863 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 44.3668 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.7565 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -175.7257 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -114.6231 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 65.8948 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 139.59 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -39.8922 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 58.2511 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -122.4371 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) -174.6332 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) 4.6785 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -58.0175 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 121.2943 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.5189 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -179.4232 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.4777 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -1.4644 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1738 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.5738 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.7693 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.4832 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.7589 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.2695 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -177.9963 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -0.4857 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -3.5094 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 175.9266 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 179.1671 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.397 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) -29.1106 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 149.794 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 148.3248 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -32.7706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187219 0.171468 0.132208 2 6 0 0.015418 -0.071993 1.568091 3 6 0 1.096409 -0.151646 2.401912 4 6 0 2.391911 0.015193 1.864410 5 6 0 2.619447 0.257497 0.500701 6 6 0 1.556534 0.379781 -0.380985 7 17 0 1.700556 0.766908 -2.018050 8 7 0 4.044448 0.427322 0.094464 9 8 0 4.779597 0.884889 0.959372 10 8 0 4.346313 0.081624 -1.035075 11 1 0 3.264731 -0.037280 2.509826 12 1 0 0.976144 -0.340702 3.463147 13 1 0 -0.998133 -0.217589 1.930790 14 7 0 -0.524139 -1.258319 -0.614059 15 8 0 -1.670754 -1.388459 -0.291746 16 8 0 0.197129 -1.886392 -1.331213 17 1 0 -0.528824 0.886852 -0.282979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466475 0.000000 3 C 2.466290 1.367532 0.000000 4 C 2.808133 2.396481 1.412469 0.000000 5 C 2.461487 2.833522 2.470151 1.403634 0.000000 6 C 1.477087 2.525477 2.870305 2.423341 1.386401 7 Cl 2.695987 4.050167 4.554646 4.014541 2.729095 8 N 3.865889 4.319024 3.788200 2.456306 1.491475 9 O 4.720498 4.897301 4.089157 2.697501 2.295702 10 O 4.320728 5.055366 4.735945 3.497302 2.317673 11 H 3.894576 3.383209 2.174016 1.086798 2.130698 12 H 3.461195 2.141597 1.084632 2.164952 3.440113 13 H 2.188909 1.086294 2.147885 3.398675 3.918896 14 N 1.762736 2.541707 3.598192 4.033360 3.663676 15 O 2.462757 2.834652 4.054959 4.808794 4.662935 16 O 2.525171 3.425059 4.213582 4.317998 3.717498 17 H 1.094017 2.154540 3.305828 3.728507 3.304822 6 7 8 9 10 6 C 0.000000 7 Cl 1.688369 0.000000 8 N 2.533382 3.173619 0.000000 9 O 3.527014 4.284792 1.223878 0.000000 10 O 2.880902 2.904459 1.219216 2.193350 0.000000 11 H 3.383588 4.857471 2.580269 2.355658 3.708138 12 H 3.953897 5.638714 4.620863 4.715636 5.636524 13 H 3.496782 4.883185 5.405148 5.961651 6.119558 14 N 2.658364 3.319940 4.920912 5.932844 5.068926 15 O 3.681036 4.357919 6.009139 6.952728 6.238492 16 O 2.808283 3.126026 4.710381 5.824585 4.601795 17 H 2.148359 2.827542 4.611772 5.451859 4.998100 11 12 13 14 15 11 H 0.000000 12 H 2.497702 0.000000 13 H 4.305788 2.502208 0.000000 14 N 5.060152 4.440325 2.789991 0.000000 15 O 5.833825 4.712015 2.600581 1.198143 0.000000 16 O 5.251951 5.097246 3.854117 1.195413 2.194861 17 H 4.800504 4.219630 2.518098 2.170576 2.545805 16 17 16 O 0.000000 17 H 3.052325 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242357 0.303133 -0.676805 2 6 0 -1.357273 1.756522 -0.518682 3 6 0 -0.287544 2.506463 -0.114441 4 6 0 0.944015 1.863896 0.141366 5 6 0 1.117518 0.478128 0.000900 6 6 0 0.074075 -0.322586 -0.437494 7 17 0 0.190214 -1.979922 -0.738058 8 7 0 2.483837 -0.043837 0.292828 9 8 0 3.396626 0.742646 0.078027 10 8 0 2.564372 -1.178824 0.730784 11 1 0 1.809042 2.441223 0.456889 12 1 0 -0.368973 3.580477 0.013187 13 1 0 -2.330477 2.202235 -0.703749 14 7 0 -2.425751 -0.328537 0.466790 15 8 0 -3.523510 0.086655 0.225776 16 8 0 -2.000991 -1.074070 1.299120 17 1 0 -1.732401 -0.083233 -1.575387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354383 0.5769003 0.4310379 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77289 -19.42370 -19.42073 -19.35498 -19.35403 Alpha occ. eigenvalues -- -14.80141 -14.74865 -10.51327 -10.47284 -10.47079 Alpha occ. eigenvalues -- -10.46166 -10.45148 -10.42557 -9.68824 -7.45255 Alpha occ. eigenvalues -- -7.44359 -7.44070 -1.46215 -1.40139 -1.30654 Alpha occ. eigenvalues -- -1.23206 -1.13498 -1.07275 -1.02352 -0.97928 Alpha occ. eigenvalues -- -0.89922 -0.88431 -0.82709 -0.80533 -0.76246 Alpha occ. eigenvalues -- -0.75397 -0.73642 -0.73052 -0.71905 -0.71106 Alpha occ. eigenvalues -- -0.69456 -0.68129 -0.66682 -0.65983 -0.61478 Alpha occ. eigenvalues -- -0.60047 -0.59063 -0.55835 -0.53754 -0.52577 Alpha occ. eigenvalues -- -0.52204 -0.50458 -0.48115 -0.47478 -0.47072 Alpha occ. eigenvalues -- -0.45784 Alpha virt. eigenvalues -- -0.35513 -0.27018 -0.25956 -0.20755 -0.18592 Alpha virt. eigenvalues -- -0.16130 -0.09363 -0.07676 -0.06366 -0.04446 Alpha virt. eigenvalues -- -0.02590 -0.00176 0.02905 0.04890 0.07056 Alpha virt. eigenvalues -- 0.07328 0.08838 0.10306 0.16332 0.19780 Alpha virt. eigenvalues -- 0.21306 0.22911 0.23768 0.25621 0.27708 Alpha virt. eigenvalues -- 0.29047 0.29207 0.31232 0.34060 0.34912 Alpha virt. eigenvalues -- 0.35839 0.36606 0.38131 0.38661 0.39485 Alpha virt. eigenvalues -- 0.41330 0.42128 0.45226 0.49783 0.49807 Alpha virt. eigenvalues -- 0.52412 0.52778 0.55489 0.56082 0.60112 Alpha virt. eigenvalues -- 0.60289 0.61298 0.62719 0.63661 0.64382 Alpha virt. eigenvalues -- 0.65690 0.66508 0.67404 0.70211 0.71142 Alpha virt. eigenvalues -- 0.71318 0.73393 0.74898 0.75304 0.77709 Alpha virt. eigenvalues -- 0.79678 0.80818 0.83995 0.84620 0.86153 Alpha virt. eigenvalues -- 0.86647 0.88668 0.89896 0.91490 0.93460 Alpha virt. eigenvalues -- 0.93718 0.95916 0.98349 1.01707 1.02531 Alpha virt. eigenvalues -- 1.07654 1.09799 1.16778 1.17841 1.20104 Alpha virt. eigenvalues -- 1.21177 1.23782 1.24776 1.27272 1.28739 Alpha virt. eigenvalues -- 1.29305 1.34958 1.35978 1.41063 1.42136 Alpha virt. eigenvalues -- 1.45514 1.50138 1.50601 1.53334 1.55684 Alpha virt. eigenvalues -- 1.57447 1.60988 1.62039 1.64340 1.64974 Alpha virt. eigenvalues -- 1.67129 1.68375 1.71023 1.72591 1.76331 Alpha virt. eigenvalues -- 1.77709 1.79372 1.81341 1.81870 1.88219 Alpha virt. eigenvalues -- 1.88805 1.90800 1.92734 1.93972 1.96993 Alpha virt. eigenvalues -- 1.98714 2.00517 2.04073 2.08511 2.16902 Alpha virt. eigenvalues -- 2.20027 2.21699 2.22538 2.27965 2.34819 Alpha virt. eigenvalues -- 2.38794 2.39191 2.42226 2.43188 2.47096 Alpha virt. eigenvalues -- 2.52579 2.54323 2.56118 2.57523 2.65412 Alpha virt. eigenvalues -- 2.65679 2.69225 2.70406 2.73315 2.83411 Alpha virt. eigenvalues -- 2.86810 2.93617 3.08242 3.44178 3.55347 Alpha virt. eigenvalues -- 3.62210 3.67374 3.70015 3.71213 3.85322 Alpha virt. eigenvalues -- 3.91790 3.98328 4.10312 4.16603 4.22456 Alpha virt. eigenvalues -- 4.46407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457483 0.340679 -0.024754 -0.040233 -0.028918 0.289489 2 C 0.340679 4.937310 0.556777 -0.017428 -0.024068 -0.039064 3 C -0.024754 0.556777 4.851440 0.440550 -0.028501 -0.022584 4 C -0.040233 -0.017428 0.440550 5.002618 0.445592 -0.055305 5 C -0.028918 -0.024068 -0.028501 0.445592 5.052578 0.398810 6 C 0.289489 -0.039064 -0.022584 -0.055305 0.398810 5.235382 7 Cl -0.079597 0.005079 -0.000115 0.003408 -0.073711 0.331562 8 N 0.002977 -0.000260 0.004222 -0.037305 0.156421 -0.043175 9 O -0.000071 -0.000019 0.001011 0.006531 -0.100142 0.003993 10 O 0.000049 0.000011 -0.000077 0.004908 -0.076148 -0.011879 11 H 0.000016 0.004017 -0.027062 0.349262 -0.032920 0.005348 12 H 0.004561 -0.035910 0.371705 -0.032213 0.003417 0.000127 13 H -0.038770 0.359945 -0.023078 0.003832 0.000177 0.003672 14 N 0.171151 -0.028079 0.000909 -0.000850 0.000662 -0.021656 15 O -0.089729 -0.001354 0.000444 0.000009 -0.000040 0.003728 16 O -0.081192 -0.000809 0.000263 0.000186 -0.000934 -0.001986 17 H 0.355234 -0.023751 0.001408 0.000231 0.001158 -0.028756 7 8 9 10 11 12 1 C -0.079597 0.002977 -0.000071 0.000049 0.000016 0.004561 2 C 0.005079 -0.000260 -0.000019 0.000011 0.004017 -0.035910 3 C -0.000115 0.004222 0.001011 -0.000077 -0.027062 0.371705 4 C 0.003408 -0.037305 0.006531 0.004908 0.349262 -0.032213 5 C -0.073711 0.156421 -0.100142 -0.076148 -0.032920 0.003417 6 C 0.331562 -0.043175 0.003993 -0.011879 0.005348 0.000127 7 Cl 16.526370 -0.000296 0.000258 0.002196 -0.000076 0.000006 8 N -0.000296 5.982097 0.284335 0.271034 -0.010145 -0.000033 9 O 0.000258 0.284335 8.197350 -0.085994 0.016031 0.000004 10 O 0.002196 0.271034 -0.085994 8.210842 0.000219 0.000000 11 H -0.000076 -0.010145 0.016031 0.000219 0.423181 -0.003583 12 H 0.000006 -0.000033 0.000004 0.000000 -0.003583 0.452708 13 H -0.000088 0.000001 0.000000 -0.000000 -0.000093 -0.003682 14 N -0.003188 -0.000002 -0.000000 -0.000001 -0.000001 -0.000009 15 O -0.000008 0.000000 -0.000000 -0.000000 0.000000 0.000001 16 O 0.006270 -0.000004 -0.000000 -0.000002 -0.000000 0.000001 17 H 0.001039 -0.000039 0.000001 0.000002 0.000010 -0.000089 13 14 15 16 17 1 C -0.038770 0.171151 -0.089729 -0.081192 0.355234 2 C 0.359945 -0.028079 -0.001354 -0.000809 -0.023751 3 C -0.023078 0.000909 0.000444 0.000263 0.001408 4 C 0.003832 -0.000850 0.000009 0.000186 0.000231 5 C 0.000177 0.000662 -0.000040 -0.000934 0.001158 6 C 0.003672 -0.021656 0.003728 -0.001986 -0.028756 7 Cl -0.000088 -0.003188 -0.000008 0.006270 0.001039 8 N 0.000001 -0.000002 0.000000 -0.000004 -0.000039 9 O 0.000000 -0.000000 -0.000000 -0.000000 0.000001 10 O -0.000000 -0.000001 -0.000000 -0.000002 0.000002 11 H -0.000093 -0.000001 0.000000 -0.000000 0.000010 12 H -0.003682 -0.000009 0.000001 0.000001 -0.000089 13 H 0.435396 -0.003329 0.007855 0.000104 -0.001844 14 N -0.003329 5.772468 0.268513 0.320059 -0.014925 15 O 0.007855 0.268513 8.117842 -0.080759 -0.001164 16 O 0.000104 0.320059 -0.080759 8.070293 0.000402 17 H -0.001844 -0.014925 -0.001164 0.000402 0.414496 Mulliken charges: 1 1 C -0.238376 2 C -0.033076 3 C -0.102557 4 C -0.073793 5 C 0.306567 6 C -0.047705 7 Cl 0.280893 8 N 0.390173 9 O -0.323289 10 O -0.315161 11 H 0.275797 12 H 0.242988 13 H 0.259900 14 N 0.538280 15 O -0.225336 16 O -0.231892 17 H 0.296587 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058211 2 C 0.226825 3 C 0.140431 4 C 0.202004 5 C 0.306567 6 C -0.047705 7 Cl 0.280893 8 N 0.390173 9 O -0.323289 10 O -0.315161 14 N 0.538280 15 O -0.225336 16 O -0.231892 Electronic spatial extent (au): = 2436.9663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7043 Y= 4.9512 Z= -2.3258 Tot= 6.6065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6795 YY= -55.0276 ZZ= -72.4537 XY= -0.1504 XZ= 2.9417 YZ= 3.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9592 YY= 11.6927 ZZ= -5.7334 XY= -0.1504 XZ= 2.9417 YZ= 3.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9092 YYY= 23.1649 ZZZ= 3.3821 XYY= -6.4033 XXY= 5.6332 XXZ= -5.0215 XZZ= -2.9934 YZZ= -5.3525 YYZ= -3.0041 XYZ= 6.6255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.7422 YYYY= -711.7000 ZZZZ= -216.4907 XXXY= -5.6861 XXXZ= -1.1709 YYYX= -3.5208 YYYZ= 17.6332 ZZZX= 2.4076 ZZZY= 3.2914 XXYY= -412.3334 XXZZ= -309.0372 YYZZ= -189.5823 XXYZ= 6.9273 YYXZ= 6.8710 ZZXY= 0.5702 N-N= 8.991301900223D+02 E-N=-4.370434085784D+03 KE= 1.093975813116D+03 B after Tr= 0.041863 0.079756 0.229084 Rot= 0.996896 -0.076477 -0.017578 -0.006435 Ang= -9.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 Cl,6,B6,5,A5,4,D4,0 N,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,3,A11,4,D10,0 N,1,B13,2,A12,3,D11,0 O,14,B14,1,A13,2,D12,0 O,14,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.46647453 B2=1.36753159 B3=1.41246906 B4=1.40363393 B5=1.38640055 B6=1.68836866 B7=1.49147481 B8=1.22387803 B9=1.21921589 B10=1.0867984 B11=1.08463153 B12=1.08629446 B13=1.76273587 B14=1.19814323 B15=1.19541328 B16=1.09401669 A1=120.93548673 A2=119.08480145 A3=122.60116446 A4=120.5845772 A5=124.85165006 A6=123.31498854 A7=115.08650647 A8=117.16849977 A9=117.07290456 A10=119.64464757 A11=121.74561177 A12=103.44952723 A13=111.1255083 A14=115.89068874 A15=113.7955213 D1=0.51885087 D2=-0.17375002 D3=1.75892962 D4=175.92657151 D5=179.1670889 D6=148.32483784 D7=-32.77058843 D8=-177.99632082 D9=179.76927905 D10=178.47771878 D11=119.46259804 D12=58.2510916 D13=-122.43714888 D14=-137.58634148 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H4O4N2Cl( +1) ortho-nitration of ortho-chloronitrobenzene\\1,1\C,0.1872189112,0. 1714679162,0.1322084177\C,0.0154184391,-0.0719933702,1.568090988\C,1.0 964088747,-0.1516464264,2.4019121455\C,2.3919108877,0.0151928485,1.864 4104799\C,2.6194467067,0.257497113,0.5007007249\C,1.556534269,0.379780 5626,-0.3809853859\Cl,1.7005564803,0.7669075928,-2.0180495294\N,4.0444 47862,0.4273217983,0.0944638585\O,4.779596996,0.8848891349,0.959371548 3\O,4.3463134742,0.0816243582,-1.0350749064\H,3.2647313573,-0.03727958 96,2.5098264976\H,0.9761439991,-0.3407020511,3.4631472218\H,-0.9981331 199,-0.2175893435,1.9307901698\N,-0.5241390175,-1.2583194711,-0.614059 4171\O,-1.6707536551,-1.3884594104,-0.2917464198\O,0.1971291391,-1.886 3924059,-1.3312131956\H,-0.5288236813,0.8868524446,-0.2829788792\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-1101.0783313\RMSD=6.055e-09\RMSF=7. 829e-06\Dipole=-1.8175862,0.3368365,1.8272064\Quadrupole=-3.1427105,-5 .3594404,8.5021509,-1.5964105,-0.2851275,-3.1532052\PG=C01 [X(C6H4Cl1N 2O4)]\\@ The archive entry for this job was punched. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 1 hours 41 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 31.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 07:58:02 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" ---------------------------------------------------------- C6H4O4N2Cl(+1) ortho-nitration of ortho-chloronitrobenzene ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1872189112,0.1714679162,0.1322084177 C,0,0.0154184391,-0.0719933702,1.568090988 C,0,1.0964088747,-0.1516464264,2.4019121455 C,0,2.3919108877,0.0151928485,1.8644104799 C,0,2.6194467067,0.257497113,0.5007007249 C,0,1.556534269,0.3797805626,-0.3809853859 Cl,0,1.7005564803,0.7669075928,-2.0180495294 N,0,4.044447862,0.4273217983,0.0944638585 O,0,4.779596996,0.8848891349,0.9593715483 O,0,4.3463134742,0.0816243582,-1.0350749064 H,0,3.2647313573,-0.0372795896,2.5098264976 H,0,0.9761439991,-0.3407020511,3.4631472218 H,0,-0.9981331199,-0.2175893435,1.9307901698 N,0,-0.5241390175,-1.2583194711,-0.6140594171 O,0,-1.6707536551,-1.3884594104,-0.2917464198 O,0,0.1971291391,-1.8863924059,-1.3312131956 H,0,-0.5288236813,0.8868524446,-0.2829788792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4771 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.7627 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3675 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4125 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4036 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3864 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.4915 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.6884 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.2239 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.2192 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1981 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1776 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 103.4495 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 113.7955 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 109.9628 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 112.4997 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 96.0617 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9355 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.2891 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.7456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.0848 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.2705 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.6446 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6012 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.3255 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.0729 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5846 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 116.0504 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 123.315 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5118 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.6343 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 124.8517 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 115.0865 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 117.1685 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 127.7343 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.1255 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 115.8907 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 132.9791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.2961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.657 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 119.4626 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -58.5843 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -137.5863 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) 44.3668 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.7565 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -175.7257 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -114.6231 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 65.8948 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) 139.59 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -39.8922 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) 58.2511 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,16) -122.4371 calculate D2E/DX2 analytically ! ! D15 D(6,1,14,15) -174.6332 calculate D2E/DX2 analytically ! ! D16 D(6,1,14,16) 4.6785 calculate D2E/DX2 analytically ! ! D17 D(17,1,14,15) -58.0175 calculate D2E/DX2 analytically ! ! D18 D(17,1,14,16) 121.2943 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.5189 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -179.4232 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 178.4777 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -1.4644 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1738 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.5738 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 179.7693 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -0.4832 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 1.7589 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 179.2695 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -177.9963 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,8) -0.4857 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -3.5094 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 175.9266 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) 179.1671 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -1.397 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) -29.1106 calculate D2E/DX2 analytically ! ! D36 D(4,5,8,10) 149.794 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) 148.3248 calculate D2E/DX2 analytically ! ! D38 D(6,5,8,10) -32.7706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187219 0.171468 0.132208 2 6 0 0.015418 -0.071993 1.568091 3 6 0 1.096409 -0.151646 2.401912 4 6 0 2.391911 0.015193 1.864410 5 6 0 2.619447 0.257497 0.500701 6 6 0 1.556534 0.379781 -0.380985 7 17 0 1.700556 0.766908 -2.018050 8 7 0 4.044448 0.427322 0.094464 9 8 0 4.779597 0.884889 0.959372 10 8 0 4.346313 0.081624 -1.035075 11 1 0 3.264731 -0.037280 2.509826 12 1 0 0.976144 -0.340702 3.463147 13 1 0 -0.998133 -0.217589 1.930790 14 7 0 -0.524139 -1.258319 -0.614059 15 8 0 -1.670754 -1.388459 -0.291746 16 8 0 0.197129 -1.886392 -1.331213 17 1 0 -0.528824 0.886852 -0.282979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466475 0.000000 3 C 2.466290 1.367532 0.000000 4 C 2.808133 2.396481 1.412469 0.000000 5 C 2.461487 2.833522 2.470151 1.403634 0.000000 6 C 1.477087 2.525477 2.870305 2.423341 1.386401 7 Cl 2.695987 4.050167 4.554646 4.014541 2.729095 8 N 3.865889 4.319024 3.788200 2.456306 1.491475 9 O 4.720498 4.897301 4.089157 2.697501 2.295702 10 O 4.320728 5.055366 4.735945 3.497302 2.317673 11 H 3.894576 3.383209 2.174016 1.086798 2.130698 12 H 3.461195 2.141597 1.084632 2.164952 3.440113 13 H 2.188909 1.086294 2.147885 3.398675 3.918896 14 N 1.762736 2.541707 3.598192 4.033360 3.663676 15 O 2.462757 2.834652 4.054959 4.808794 4.662935 16 O 2.525171 3.425059 4.213582 4.317998 3.717498 17 H 1.094017 2.154540 3.305828 3.728507 3.304822 6 7 8 9 10 6 C 0.000000 7 Cl 1.688369 0.000000 8 N 2.533382 3.173619 0.000000 9 O 3.527014 4.284792 1.223878 0.000000 10 O 2.880902 2.904459 1.219216 2.193350 0.000000 11 H 3.383588 4.857471 2.580269 2.355658 3.708138 12 H 3.953897 5.638714 4.620863 4.715636 5.636524 13 H 3.496782 4.883185 5.405148 5.961651 6.119558 14 N 2.658364 3.319940 4.920912 5.932844 5.068926 15 O 3.681036 4.357919 6.009139 6.952728 6.238492 16 O 2.808283 3.126026 4.710381 5.824585 4.601795 17 H 2.148359 2.827542 4.611772 5.451859 4.998100 11 12 13 14 15 11 H 0.000000 12 H 2.497702 0.000000 13 H 4.305788 2.502208 0.000000 14 N 5.060152 4.440325 2.789991 0.000000 15 O 5.833825 4.712015 2.600581 1.198143 0.000000 16 O 5.251951 5.097246 3.854117 1.195413 2.194861 17 H 4.800504 4.219630 2.518098 2.170576 2.545805 16 17 16 O 0.000000 17 H 3.052325 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242357 0.303133 -0.676805 2 6 0 -1.357273 1.756522 -0.518682 3 6 0 -0.287544 2.506463 -0.114441 4 6 0 0.944015 1.863896 0.141366 5 6 0 1.117518 0.478128 0.000900 6 6 0 0.074075 -0.322586 -0.437494 7 17 0 0.190214 -1.979922 -0.738058 8 7 0 2.483837 -0.043837 0.292828 9 8 0 3.396626 0.742646 0.078027 10 8 0 2.564372 -1.178824 0.730784 11 1 0 1.809042 2.441223 0.456889 12 1 0 -0.368973 3.580477 0.013187 13 1 0 -2.330477 2.202235 -0.703749 14 7 0 -2.425751 -0.328537 0.466790 15 8 0 -3.523510 0.086655 0.225776 16 8 0 -2.000991 -1.074070 1.299120 17 1 0 -1.732401 -0.083233 -1.575387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354383 0.5769003 0.4310379 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 899.1301900223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 5.67D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626073/Gau-11522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1101.07833133 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 207 NBasis= 207 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 207 NOA= 51 NOB= 51 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=244130612. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.47D-14 1.85D-09 XBig12= 3.01D+02 9.35D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.47D-14 1.85D-09 XBig12= 1.28D+02 2.72D+00. 51 vectors produced by pass 2 Test12= 1.47D-14 1.85D-09 XBig12= 1.16D+00 1.69D-01. 51 vectors produced by pass 3 Test12= 1.47D-14 1.85D-09 XBig12= 6.79D-03 1.70D-02. 51 vectors produced by pass 4 Test12= 1.47D-14 1.85D-09 XBig12= 2.12D-05 6.17D-04. 51 vectors produced by pass 5 Test12= 1.47D-14 1.85D-09 XBig12= 4.26D-08 3.43D-05. 22 vectors produced by pass 6 Test12= 1.47D-14 1.85D-09 XBig12= 4.83D-11 6.80D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.85D-09 XBig12= 4.25D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 331 with 54 vectors. Isotropic polarizability for W= 0.000000 109.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77289 -19.42370 -19.42073 -19.35498 -19.35403 Alpha occ. eigenvalues -- -14.80141 -14.74865 -10.51327 -10.47284 -10.47079 Alpha occ. eigenvalues -- -10.46166 -10.45148 -10.42557 -9.68824 -7.45255 Alpha occ. eigenvalues -- -7.44359 -7.44070 -1.46215 -1.40139 -1.30654 Alpha occ. eigenvalues -- -1.23206 -1.13498 -1.07275 -1.02352 -0.97928 Alpha occ. eigenvalues -- -0.89922 -0.88431 -0.82709 -0.80533 -0.76246 Alpha occ. eigenvalues -- -0.75397 -0.73642 -0.73052 -0.71905 -0.71106 Alpha occ. eigenvalues -- -0.69456 -0.68129 -0.66682 -0.65983 -0.61478 Alpha occ. eigenvalues -- -0.60047 -0.59063 -0.55835 -0.53754 -0.52576 Alpha occ. eigenvalues -- -0.52204 -0.50458 -0.48115 -0.47478 -0.47072 Alpha occ. eigenvalues -- -0.45784 Alpha virt. eigenvalues -- -0.35512 -0.27018 -0.25956 -0.20755 -0.18592 Alpha virt. eigenvalues -- -0.16130 -0.09363 -0.07676 -0.06366 -0.04446 Alpha virt. eigenvalues -- -0.02590 -0.00176 0.02905 0.04890 0.07055 Alpha virt. eigenvalues -- 0.07328 0.08838 0.10306 0.16332 0.19780 Alpha virt. eigenvalues -- 0.21306 0.22911 0.23768 0.25621 0.27708 Alpha virt. eigenvalues -- 0.29047 0.29207 0.31232 0.34060 0.34912 Alpha virt. eigenvalues -- 0.35839 0.36606 0.38131 0.38661 0.39485 Alpha virt. eigenvalues -- 0.41330 0.42128 0.45226 0.49783 0.49807 Alpha virt. eigenvalues -- 0.52412 0.52778 0.55489 0.56082 0.60112 Alpha virt. eigenvalues -- 0.60289 0.61298 0.62719 0.63661 0.64382 Alpha virt. eigenvalues -- 0.65690 0.66508 0.67404 0.70211 0.71142 Alpha virt. eigenvalues -- 0.71318 0.73393 0.74898 0.75304 0.77709 Alpha virt. eigenvalues -- 0.79678 0.80818 0.83995 0.84620 0.86153 Alpha virt. eigenvalues -- 0.86647 0.88668 0.89896 0.91490 0.93460 Alpha virt. eigenvalues -- 0.93718 0.95916 0.98349 1.01707 1.02531 Alpha virt. eigenvalues -- 1.07654 1.09799 1.16778 1.17841 1.20104 Alpha virt. eigenvalues -- 1.21177 1.23782 1.24776 1.27272 1.28739 Alpha virt. eigenvalues -- 1.29305 1.34958 1.35978 1.41063 1.42136 Alpha virt. eigenvalues -- 1.45514 1.50138 1.50601 1.53334 1.55684 Alpha virt. eigenvalues -- 1.57447 1.60988 1.62039 1.64340 1.64974 Alpha virt. eigenvalues -- 1.67129 1.68375 1.71023 1.72591 1.76331 Alpha virt. eigenvalues -- 1.77709 1.79372 1.81341 1.81870 1.88219 Alpha virt. eigenvalues -- 1.88805 1.90800 1.92734 1.93972 1.96993 Alpha virt. eigenvalues -- 1.98714 2.00517 2.04073 2.08511 2.16902 Alpha virt. eigenvalues -- 2.20027 2.21699 2.22538 2.27965 2.34819 Alpha virt. eigenvalues -- 2.38794 2.39191 2.42226 2.43188 2.47096 Alpha virt. eigenvalues -- 2.52579 2.54323 2.56118 2.57523 2.65412 Alpha virt. eigenvalues -- 2.65679 2.69225 2.70406 2.73315 2.83411 Alpha virt. eigenvalues -- 2.86810 2.93617 3.08242 3.44178 3.55347 Alpha virt. eigenvalues -- 3.62210 3.67374 3.70015 3.71213 3.85322 Alpha virt. eigenvalues -- 3.91790 3.98328 4.10312 4.16603 4.22456 Alpha virt. eigenvalues -- 4.46407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457481 0.340679 -0.024754 -0.040233 -0.028917 0.289490 2 C 0.340679 4.937310 0.556777 -0.017428 -0.024068 -0.039064 3 C -0.024754 0.556777 4.851439 0.440550 -0.028501 -0.022584 4 C -0.040233 -0.017428 0.440550 5.002618 0.445592 -0.055305 5 C -0.028917 -0.024068 -0.028501 0.445592 5.052577 0.398810 6 C 0.289490 -0.039064 -0.022584 -0.055305 0.398810 5.235380 7 Cl -0.079597 0.005079 -0.000115 0.003408 -0.073711 0.331561 8 N 0.002977 -0.000260 0.004222 -0.037305 0.156421 -0.043175 9 O -0.000071 -0.000019 0.001011 0.006531 -0.100142 0.003993 10 O 0.000049 0.000011 -0.000077 0.004908 -0.076148 -0.011879 11 H 0.000016 0.004017 -0.027062 0.349262 -0.032920 0.005348 12 H 0.004561 -0.035910 0.371705 -0.032213 0.003417 0.000127 13 H -0.038770 0.359945 -0.023078 0.003832 0.000177 0.003672 14 N 0.171151 -0.028079 0.000909 -0.000850 0.000662 -0.021656 15 O -0.089729 -0.001354 0.000444 0.000009 -0.000040 0.003728 16 O -0.081192 -0.000809 0.000263 0.000186 -0.000934 -0.001986 17 H 0.355234 -0.023751 0.001408 0.000231 0.001158 -0.028756 7 8 9 10 11 12 1 C -0.079597 0.002977 -0.000071 0.000049 0.000016 0.004561 2 C 0.005079 -0.000260 -0.000019 0.000011 0.004017 -0.035910 3 C -0.000115 0.004222 0.001011 -0.000077 -0.027062 0.371705 4 C 0.003408 -0.037305 0.006531 0.004908 0.349262 -0.032213 5 C -0.073711 0.156421 -0.100142 -0.076148 -0.032920 0.003417 6 C 0.331561 -0.043175 0.003993 -0.011879 0.005348 0.000127 7 Cl 16.526371 -0.000296 0.000258 0.002196 -0.000076 0.000006 8 N -0.000296 5.982097 0.284335 0.271034 -0.010145 -0.000033 9 O 0.000258 0.284335 8.197351 -0.085994 0.016031 0.000004 10 O 0.002196 0.271034 -0.085994 8.210842 0.000219 0.000000 11 H -0.000076 -0.010145 0.016031 0.000219 0.423181 -0.003583 12 H 0.000006 -0.000033 0.000004 0.000000 -0.003583 0.452708 13 H -0.000088 0.000001 0.000000 -0.000000 -0.000093 -0.003682 14 N -0.003188 -0.000002 -0.000000 -0.000001 -0.000001 -0.000009 15 O -0.000008 0.000000 -0.000000 -0.000000 0.000000 0.000001 16 O 0.006270 -0.000004 -0.000000 -0.000002 -0.000000 0.000001 17 H 0.001039 -0.000039 0.000001 0.000002 0.000010 -0.000089 13 14 15 16 17 1 C -0.038770 0.171151 -0.089729 -0.081192 0.355234 2 C 0.359945 -0.028079 -0.001354 -0.000809 -0.023751 3 C -0.023078 0.000909 0.000444 0.000263 0.001408 4 C 0.003832 -0.000850 0.000009 0.000186 0.000231 5 C 0.000177 0.000662 -0.000040 -0.000934 0.001158 6 C 0.003672 -0.021656 0.003728 -0.001986 -0.028756 7 Cl -0.000088 -0.003188 -0.000008 0.006270 0.001039 8 N 0.000001 -0.000002 0.000000 -0.000004 -0.000039 9 O 0.000000 -0.000000 -0.000000 -0.000000 0.000001 10 O -0.000000 -0.000001 -0.000000 -0.000002 0.000002 11 H -0.000093 -0.000001 0.000000 -0.000000 0.000010 12 H -0.003682 -0.000009 0.000001 0.000001 -0.000089 13 H 0.435396 -0.003329 0.007855 0.000104 -0.001844 14 N -0.003329 5.772469 0.268512 0.320059 -0.014925 15 O 0.007855 0.268512 8.117843 -0.080759 -0.001164 16 O 0.000104 0.320059 -0.080759 8.070293 0.000402 17 H -0.001844 -0.014925 -0.001164 0.000402 0.414496 Mulliken charges: 1 1 C -0.238375 2 C -0.033076 3 C -0.102557 4 C -0.073793 5 C 0.306567 6 C -0.047704 7 Cl 0.280892 8 N 0.390173 9 O -0.323290 10 O -0.315161 11 H 0.275797 12 H 0.242988 13 H 0.259900 14 N 0.538280 15 O -0.225336 16 O -0.231892 17 H 0.296587 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058212 2 C 0.226824 3 C 0.140431 4 C 0.202004 5 C 0.306567 6 C -0.047704 7 Cl 0.280892 8 N 0.390173 9 O -0.323290 10 O -0.315161 14 N 0.538280 15 O -0.225336 16 O -0.231892 APT charges: 1 1 C -0.473314 2 C 0.136142 3 C -0.252520 4 C 0.490513 5 C -0.361005 6 C 0.570993 7 Cl -0.133831 8 N 0.999148 9 O -0.520007 10 O -0.477107 11 H 0.156996 12 H 0.113796 13 H 0.114374 14 N 1.622917 15 O -0.639007 16 O -0.525952 17 H 0.177864 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.295451 2 C 0.250516 3 C -0.138724 4 C 0.647509 5 C -0.361005 6 C 0.570993 7 Cl -0.133831 8 N 0.999148 9 O -0.520007 10 O -0.477107 14 N 1.622917 15 O -0.639007 16 O -0.525952 Electronic spatial extent (au): = 2436.9663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7043 Y= 4.9512 Z= -2.3258 Tot= 6.6065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6796 YY= -55.0276 ZZ= -72.4537 XY= -0.1504 XZ= 2.9417 YZ= 3.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9593 YY= 11.6927 ZZ= -5.7334 XY= -0.1504 XZ= 2.9417 YZ= 3.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9091 YYY= 23.1649 ZZZ= 3.3821 XYY= -6.4033 XXY= 5.6332 XXZ= -5.0215 XZZ= -2.9934 YZZ= -5.3525 YYZ= -3.0041 XYZ= 6.6255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.7431 YYYY= -711.7001 ZZZZ= -216.4907 XXXY= -5.6861 XXXZ= -1.1709 YYYX= -3.5208 YYYZ= 17.6332 ZZZX= 2.4076 ZZZY= 3.2914 XXYY= -412.3335 XXZZ= -309.0372 YYZZ= -189.5823 XXYZ= 6.9273 YYXZ= 6.8710 ZZXY= 0.5702 N-N= 8.991301900223D+02 E-N=-4.370434085631D+03 KE= 1.093975817655D+03 Exact polarizability: 141.793 4.245 128.558 1.490 -1.498 57.532 Approx polarizability: 268.249 20.339 275.072 5.360 -17.964 107.461 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4920 0.0036 0.0036 0.0039 1.5299 2.9854 Low frequencies --- 34.2133 47.9404 53.4092 Diagonal vibrational polarizability: 221.6438685 48.5280653 59.7089128 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 34.2125 47.9400 53.4092 Red. masses -- 14.7609 12.1915 16.3509 Frc consts -- 0.0102 0.0165 0.0275 IR Inten -- 1.7047 5.5759 0.5127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.14 -0.00 -0.04 -0.10 0.00 0.03 -0.06 2 6 -0.01 -0.03 -0.14 -0.02 -0.04 -0.20 -0.01 0.02 0.02 3 6 -0.05 -0.04 -0.02 -0.02 -0.00 -0.26 -0.02 0.01 0.08 4 6 -0.07 -0.04 0.05 -0.03 0.02 -0.15 -0.01 0.01 0.06 5 6 -0.05 -0.04 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.03 6 6 -0.01 -0.01 -0.14 -0.00 -0.00 -0.11 -0.01 0.04 -0.08 7 17 -0.01 -0.01 -0.21 0.04 0.00 -0.15 0.10 0.07 -0.19 8 7 -0.07 -0.04 0.08 -0.07 0.01 0.13 -0.09 -0.05 0.07 9 8 -0.06 0.01 0.31 -0.03 0.02 0.32 -0.00 -0.30 -0.49 10 8 -0.09 -0.10 -0.08 -0.14 -0.01 0.10 -0.22 0.17 0.66 11 1 -0.10 -0.06 0.16 -0.05 0.03 -0.13 -0.02 0.01 0.08 12 1 -0.06 -0.04 0.01 -0.03 0.01 -0.34 -0.03 0.00 0.12 13 1 0.00 -0.02 -0.22 -0.02 -0.05 -0.22 -0.01 0.03 0.03 14 7 0.09 0.07 0.12 0.05 -0.00 0.15 0.04 -0.02 0.04 15 8 0.01 -0.28 -0.05 0.10 0.28 0.47 0.01 -0.09 0.06 16 8 0.30 0.51 0.41 0.09 -0.26 -0.11 0.12 0.03 0.04 17 1 -0.11 -0.10 -0.03 -0.13 -0.16 0.02 -0.06 0.04 -0.02 4 5 6 A A A Frequencies -- 111.8533 147.5853 189.2363 Red. masses -- 7.1290 10.0834 8.4801 Frc consts -- 0.0526 0.1294 0.1789 IR Inten -- 20.4729 3.0055 134.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.15 0.00 0.05 -0.19 -0.18 -0.14 0.29 2 6 0.03 -0.09 -0.19 -0.01 0.06 -0.13 -0.14 -0.07 0.26 3 6 -0.08 -0.10 0.12 -0.08 0.00 0.15 -0.07 -0.05 -0.04 4 6 -0.11 -0.09 0.28 -0.11 -0.03 0.21 -0.07 -0.07 -0.12 5 6 -0.04 -0.07 0.12 -0.07 -0.00 0.02 -0.07 -0.09 0.03 6 6 0.02 -0.07 -0.02 -0.03 0.02 -0.09 -0.07 -0.14 0.14 7 17 0.11 -0.08 -0.04 -0.16 -0.03 0.19 0.04 -0.07 -0.09 8 7 0.01 0.01 -0.01 -0.07 -0.01 -0.01 -0.04 0.00 0.02 9 8 -0.08 0.09 -0.15 -0.09 0.00 -0.07 -0.10 0.08 0.01 10 8 0.17 0.02 -0.04 -0.05 -0.01 -0.03 0.05 0.03 0.06 11 1 -0.19 -0.09 0.47 -0.16 -0.06 0.42 -0.01 -0.06 -0.28 12 1 -0.13 -0.12 0.20 -0.10 -0.01 0.28 -0.03 -0.03 -0.12 13 1 0.07 -0.09 -0.39 0.02 0.07 -0.26 -0.21 -0.14 0.49 14 7 -0.09 0.11 0.05 0.25 0.02 -0.15 0.22 0.15 -0.19 15 8 -0.02 0.27 0.06 0.18 -0.02 0.07 0.17 0.21 -0.09 16 8 -0.13 0.10 0.05 0.40 -0.01 -0.24 0.09 0.14 -0.08 17 1 -0.00 -0.22 -0.05 0.04 0.08 -0.22 0.08 0.10 0.03 7 8 9 A A A Frequencies -- 206.5696 221.8445 298.3053 Red. masses -- 16.6725 6.5038 8.2169 Frc consts -- 0.4192 0.1886 0.4308 IR Inten -- 6.6695 7.1738 0.2897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.08 -0.03 0.03 0.13 -0.12 0.13 -0.08 2 6 -0.09 0.00 -0.05 0.06 0.07 -0.15 0.08 0.15 0.10 3 6 -0.12 0.07 -0.09 0.12 0.07 -0.28 0.19 0.04 0.03 4 6 -0.09 0.13 0.05 0.00 -0.01 0.11 0.11 -0.11 -0.08 5 6 -0.10 0.13 0.16 -0.07 -0.05 0.33 -0.09 -0.12 -0.09 6 6 -0.03 0.08 0.15 -0.05 0.01 0.21 -0.13 -0.03 -0.11 7 17 0.40 0.14 0.14 -0.07 0.07 -0.07 0.17 -0.06 0.06 8 7 -0.18 -0.13 -0.06 -0.01 -0.04 0.10 -0.08 -0.07 -0.01 9 8 -0.03 -0.32 -0.06 -0.12 0.03 -0.11 -0.22 0.10 0.03 10 8 -0.36 -0.26 -0.34 0.18 -0.06 -0.02 0.12 -0.03 0.05 11 1 -0.11 0.19 0.03 0.00 -0.02 0.12 0.21 -0.24 -0.11 12 1 -0.16 0.08 -0.22 0.23 0.11 -0.59 0.31 0.04 0.10 13 1 -0.10 -0.04 -0.10 0.11 0.12 -0.31 0.10 0.27 0.24 14 7 0.04 0.04 -0.04 0.03 -0.02 0.00 -0.14 0.06 -0.05 15 8 0.01 0.02 0.00 -0.01 -0.12 0.01 -0.25 -0.10 0.16 16 8 0.04 0.03 -0.03 0.04 -0.06 -0.02 0.11 0.09 -0.15 17 1 0.05 -0.06 0.02 0.07 0.00 0.08 -0.18 0.30 -0.12 10 11 12 A A A Frequencies -- 327.5176 392.4769 405.4094 Red. masses -- 11.3149 12.3699 3.9607 Frc consts -- 0.7151 1.1226 0.3835 IR Inten -- 6.3917 8.3436 32.6121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.03 -0.04 -0.02 0.05 -0.21 0.16 0.00 -0.17 2 6 -0.26 -0.06 -0.07 -0.12 -0.00 0.07 0.02 -0.08 0.04 3 6 -0.24 -0.14 0.01 -0.04 -0.09 0.00 -0.05 -0.01 0.14 4 6 -0.11 -0.04 -0.08 0.02 -0.07 -0.16 0.07 0.11 -0.22 5 6 0.08 -0.02 0.01 -0.05 -0.08 -0.03 -0.03 0.03 0.23 6 6 -0.05 0.09 0.04 -0.05 0.16 -0.28 0.05 -0.01 0.12 7 17 -0.02 0.17 0.02 0.02 0.23 0.08 -0.03 -0.03 -0.02 8 7 0.27 -0.12 0.05 -0.08 -0.20 0.07 -0.04 0.02 0.10 9 8 0.30 -0.17 0.06 -0.29 0.01 -0.01 -0.06 0.00 -0.05 10 8 0.32 -0.10 0.08 0.27 -0.17 0.08 0.00 -0.04 -0.04 11 1 -0.18 0.13 -0.19 0.01 -0.04 -0.21 0.20 0.19 -0.72 12 1 -0.25 -0.15 0.06 -0.01 -0.10 0.14 -0.16 -0.02 0.23 13 1 -0.26 -0.04 -0.06 -0.14 0.02 0.29 -0.02 -0.14 0.08 14 7 -0.10 0.07 -0.11 0.13 -0.12 0.09 -0.05 -0.01 -0.01 15 8 -0.21 -0.02 0.14 0.28 0.09 -0.16 -0.03 0.02 0.03 16 8 0.10 0.13 -0.15 -0.13 -0.12 0.21 0.05 0.04 -0.03 17 1 -0.00 -0.10 -0.12 -0.23 0.01 -0.06 0.15 -0.08 -0.13 13 14 15 A A A Frequencies -- 461.8628 491.3141 579.8605 Red. masses -- 7.4266 3.7678 6.6407 Frc consts -- 0.9334 0.5359 1.3156 IR Inten -- 26.2285 13.3436 13.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.18 0.08 -0.07 0.09 0.08 -0.17 0.05 -0.20 2 6 0.15 -0.19 -0.14 -0.00 0.18 -0.20 -0.05 0.10 0.05 3 6 0.11 -0.29 0.14 -0.08 0.07 0.20 0.10 -0.11 -0.01 4 6 0.19 -0.13 -0.02 -0.04 -0.02 -0.12 0.02 -0.21 -0.01 5 6 0.08 -0.06 -0.10 -0.04 -0.03 -0.05 -0.14 -0.13 0.26 6 6 -0.05 -0.00 0.19 -0.10 -0.04 0.13 -0.16 -0.02 -0.06 7 17 -0.02 0.21 0.01 0.03 -0.04 -0.02 0.02 0.01 0.02 8 7 -0.06 0.02 -0.12 0.02 -0.03 -0.04 0.07 0.17 0.03 9 8 -0.10 0.11 0.02 0.02 -0.02 0.03 0.22 0.00 -0.01 10 8 -0.14 0.07 0.02 0.04 -0.00 0.03 -0.12 0.14 -0.08 11 1 0.23 -0.11 -0.19 0.09 -0.03 -0.45 0.17 -0.25 -0.32 12 1 0.05 -0.30 0.18 0.02 0.07 0.26 0.31 -0.08 -0.11 13 1 0.27 -0.02 -0.37 0.11 0.24 -0.63 0.03 0.30 0.06 14 7 -0.01 0.01 -0.04 0.07 0.06 0.08 0.02 -0.15 -0.08 15 8 -0.03 -0.01 0.02 0.06 -0.04 -0.05 0.08 0.04 0.02 16 8 0.03 0.03 -0.03 -0.03 -0.08 0.02 -0.04 0.00 0.10 17 1 0.11 -0.29 0.02 -0.05 -0.02 0.12 -0.16 0.19 -0.26 16 17 18 A A A Frequencies -- 625.8606 651.2675 694.9760 Red. masses -- 7.4755 6.1819 6.1758 Frc consts -- 1.7252 1.5449 1.7575 IR Inten -- 56.0025 7.5666 134.2962 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.00 0.31 0.19 -0.06 0.02 -0.02 -0.24 2 6 -0.09 -0.03 0.03 -0.12 0.12 0.04 0.09 -0.10 0.06 3 6 -0.00 -0.15 -0.06 -0.06 0.04 -0.09 0.05 0.08 -0.09 4 6 -0.06 -0.18 -0.05 -0.19 -0.24 -0.04 0.00 0.09 0.06 5 6 0.03 -0.12 0.13 0.13 -0.16 -0.08 -0.18 0.04 -0.06 6 6 0.06 0.01 -0.10 0.07 -0.08 0.25 -0.26 -0.05 0.27 7 17 0.01 0.03 0.02 0.01 0.05 -0.00 0.01 0.02 -0.01 8 7 0.02 0.07 0.05 0.03 -0.05 -0.11 -0.03 -0.04 -0.22 9 8 0.04 0.04 -0.03 -0.05 0.08 0.01 0.07 -0.09 0.10 10 8 -0.09 0.03 -0.04 -0.09 -0.02 0.03 0.10 0.09 0.04 11 1 -0.09 -0.13 -0.06 -0.26 -0.23 0.12 0.01 -0.05 0.28 12 1 0.10 -0.16 0.06 0.21 0.04 0.06 -0.20 0.03 0.17 13 1 -0.17 -0.09 0.33 -0.24 -0.09 0.12 -0.05 -0.18 0.57 14 7 0.02 0.39 0.34 -0.04 -0.11 -0.06 -0.05 0.03 0.15 15 8 -0.05 -0.09 -0.16 0.00 0.03 0.05 0.04 0.04 -0.11 16 8 0.06 -0.11 -0.16 0.01 0.03 0.03 0.10 -0.05 -0.01 17 1 -0.29 -0.25 0.37 0.50 0.15 -0.14 -0.15 -0.18 -0.07 19 20 21 A A A Frequencies -- 737.9421 746.7645 761.2905 Red. masses -- 2.9929 6.9855 10.1854 Frc consts -- 0.9603 2.2952 3.4780 IR Inten -- 64.3509 34.5170 199.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.11 0.10 -0.13 0.01 -0.01 0.04 0.12 2 6 -0.07 0.07 -0.07 0.25 -0.07 -0.00 0.02 0.01 -0.02 3 6 0.03 -0.07 -0.05 0.00 0.23 0.03 0.03 -0.02 0.02 4 6 0.10 0.03 -0.01 -0.19 -0.11 -0.10 -0.03 -0.08 -0.07 5 6 0.09 0.05 -0.08 -0.16 -0.08 -0.10 0.02 0.01 -0.27 6 6 -0.04 0.02 0.15 -0.01 -0.19 -0.06 -0.10 -0.02 0.09 7 17 0.00 -0.04 -0.02 -0.01 0.12 0.02 0.01 0.01 -0.01 8 7 0.01 0.03 0.14 -0.06 0.11 0.19 -0.07 0.17 0.44 9 8 -0.02 0.03 -0.05 0.06 -0.11 -0.03 0.02 -0.07 -0.12 10 8 -0.02 -0.04 -0.03 0.07 0.04 -0.07 0.04 -0.02 -0.13 11 1 -0.08 0.07 0.42 -0.06 -0.40 0.09 -0.11 -0.18 0.31 12 1 -0.10 -0.15 0.53 -0.10 0.19 0.33 0.07 -0.05 0.21 13 1 -0.17 0.11 0.52 0.09 -0.36 0.20 0.08 0.08 -0.13 14 7 0.10 0.07 -0.03 0.13 0.11 -0.08 -0.26 -0.23 0.11 15 8 0.03 -0.07 0.06 -0.01 -0.12 0.11 -0.02 0.21 -0.19 16 8 -0.10 -0.01 0.02 -0.15 0.02 -0.01 0.29 -0.02 0.02 17 1 0.03 -0.10 -0.12 0.12 0.10 -0.11 -0.13 -0.09 0.25 22 23 24 A A A Frequencies -- 834.5847 855.1874 983.3077 Red. masses -- 2.1950 7.3856 2.4129 Frc consts -- 0.9008 3.1824 1.3746 IR Inten -- 27.9740 43.8023 12.9543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.09 -0.12 -0.11 -0.16 0.07 0.17 0.09 2 6 0.06 0.04 -0.12 0.11 -0.08 0.12 0.07 -0.11 0.04 3 6 0.01 0.09 -0.03 -0.03 0.19 0.04 -0.01 -0.11 -0.05 4 6 -0.01 -0.00 -0.08 -0.07 0.03 0.04 0.01 0.03 -0.09 5 6 -0.02 -0.04 0.12 0.01 -0.03 -0.08 -0.10 0.01 0.02 6 6 0.03 -0.00 -0.07 -0.11 -0.05 0.05 -0.12 0.06 -0.02 7 17 -0.00 0.01 0.01 0.00 0.02 0.00 0.01 -0.02 -0.00 8 7 0.06 -0.04 -0.07 0.31 -0.11 0.10 0.05 -0.01 0.00 9 8 0.01 0.06 0.00 0.04 0.29 -0.11 0.03 0.04 -0.01 10 8 -0.04 -0.03 0.03 -0.19 -0.25 0.06 -0.02 -0.03 0.01 11 1 -0.08 -0.06 0.21 0.03 -0.01 -0.16 -0.20 0.06 0.42 12 1 -0.17 -0.01 0.72 -0.06 0.26 -0.49 -0.31 -0.18 0.27 13 1 -0.11 -0.07 0.49 0.19 -0.07 -0.24 0.15 -0.14 -0.42 14 7 -0.05 -0.07 -0.01 -0.00 0.04 0.06 0.01 -0.00 -0.02 15 8 -0.02 0.04 -0.02 0.00 0.01 -0.04 0.03 -0.02 0.02 16 8 0.05 -0.00 0.01 0.02 -0.03 0.00 -0.03 0.02 -0.01 17 1 -0.06 -0.15 0.15 -0.21 0.07 -0.19 0.01 0.49 -0.01 25 26 27 A A A Frequencies -- 1010.7367 1033.8227 1067.6059 Red. masses -- 1.9111 1.4288 2.5126 Frc consts -- 1.1503 0.8997 1.6873 IR Inten -- 13.4882 1.5960 37.9477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.07 -0.01 -0.01 -0.01 -0.13 0.03 -0.02 2 6 -0.04 0.02 0.11 -0.02 -0.01 0.06 0.18 -0.05 -0.04 3 6 0.01 0.06 -0.01 0.03 0.02 -0.13 -0.00 -0.04 0.02 4 6 0.02 0.01 -0.12 -0.03 -0.02 0.11 -0.17 -0.05 -0.03 5 6 0.07 -0.03 0.06 0.02 0.01 -0.03 0.13 0.01 0.02 6 6 0.08 -0.05 0.02 0.02 0.00 -0.00 0.05 0.12 0.04 7 17 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 8 7 -0.03 0.01 -0.03 -0.00 0.00 0.01 -0.03 0.00 -0.02 9 8 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.03 -0.03 0.01 10 8 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 11 1 -0.22 -0.02 0.61 0.18 0.03 -0.55 -0.31 0.24 -0.21 12 1 0.03 0.04 0.20 -0.19 -0.09 0.67 0.02 -0.03 -0.10 13 1 0.17 0.20 -0.59 0.09 0.07 -0.33 0.18 0.10 0.37 14 7 -0.00 0.03 0.03 -0.00 0.01 0.01 -0.00 0.01 0.03 15 8 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 16 8 0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 0.03 17 1 0.03 0.07 -0.20 0.05 0.07 -0.08 0.13 0.55 -0.40 28 29 30 A A A Frequencies -- 1091.0959 1132.8274 1134.7967 Red. masses -- 1.7589 2.0239 2.2484 Frc consts -- 1.2337 1.5302 1.7059 IR Inten -- 77.5697 24.7161 6.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.07 0.02 -0.06 0.10 -0.02 2 6 -0.05 0.02 -0.07 -0.03 -0.03 -0.00 0.01 -0.08 -0.02 3 6 -0.04 -0.01 0.00 -0.01 0.09 0.01 -0.09 0.12 -0.01 4 6 0.11 0.05 0.04 0.04 -0.08 -0.01 0.10 -0.03 0.03 5 6 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.18 -0.13 0.03 6 6 0.02 -0.14 -0.04 -0.08 0.24 -0.01 -0.02 0.01 0.02 7 17 -0.00 0.02 0.00 0.00 -0.04 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.04 0.02 0.00 9 8 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 10 8 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.05 -0.02 11 1 0.18 -0.02 0.00 0.23 -0.40 0.08 0.22 -0.16 -0.01 12 1 -0.17 -0.01 -0.08 0.12 0.10 0.03 -0.47 0.11 -0.10 13 1 -0.17 -0.14 0.13 -0.16 -0.34 -0.12 -0.14 -0.44 -0.07 14 7 -0.01 0.03 0.04 0.00 0.02 0.02 0.00 -0.02 -0.02 15 8 -0.04 0.02 -0.03 -0.01 -0.00 -0.00 0.02 -0.00 0.00 16 8 0.04 -0.05 0.04 0.00 -0.01 0.00 -0.01 0.01 -0.01 17 1 0.44 0.61 -0.49 0.63 -0.16 -0.29 -0.54 0.18 0.21 31 32 33 A A A Frequencies -- 1209.3336 1253.1308 1356.3314 Red. masses -- 1.0753 1.6867 5.2259 Frc consts -- 0.9265 1.5606 5.6642 IR Inten -- 5.5215 15.8023 364.2950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 0.03 -0.02 0.02 0.02 -0.13 0.04 2 6 -0.03 -0.02 -0.02 0.02 0.03 0.02 -0.06 -0.03 -0.05 3 6 0.05 0.01 0.01 -0.00 0.03 -0.00 -0.03 0.04 -0.00 4 6 -0.00 0.01 0.01 0.03 0.04 0.03 0.01 0.03 0.01 5 6 0.01 0.02 0.00 0.07 -0.15 0.00 0.06 -0.03 0.01 6 6 -0.02 -0.01 0.00 -0.14 -0.01 -0.06 -0.03 -0.01 -0.00 7 17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.09 0.03 -0.02 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.04 -0.01 10 8 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.05 0.02 11 1 -0.16 0.27 -0.04 -0.38 0.72 -0.09 0.11 -0.12 0.00 12 1 0.63 0.04 0.19 -0.11 0.02 -0.02 0.21 0.05 0.08 13 1 -0.25 -0.53 -0.13 0.03 0.05 -0.00 0.11 0.47 0.18 14 7 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.19 -0.08 0.18 15 8 0.00 0.00 -0.00 0.01 -0.01 0.00 0.28 -0.10 0.05 16 8 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.09 0.18 -0.21 17 1 -0.21 0.23 0.00 0.39 -0.33 -0.04 -0.02 0.54 -0.23 34 35 36 A A A Frequencies -- 1373.2534 1392.9618 1443.9144 Red. masses -- 7.6136 3.4773 2.1665 Frc consts -- 8.4594 3.9754 2.6613 IR Inten -- 112.7742 21.5285 86.5712 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.17 0.02 -0.21 0.23 -0.01 0.02 0.05 0.01 2 6 -0.03 0.07 -0.02 0.00 -0.10 0.00 -0.06 -0.18 -0.04 3 6 -0.04 0.00 -0.01 0.09 0.01 0.02 -0.06 0.05 -0.01 4 6 0.06 -0.04 0.01 -0.04 0.06 -0.00 -0.01 0.14 0.02 5 6 -0.04 0.02 -0.01 -0.06 -0.03 -0.02 -0.01 -0.16 -0.02 6 6 -0.06 0.04 0.01 0.14 -0.10 0.00 0.01 0.04 0.01 7 17 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 8 7 0.42 -0.13 0.09 0.12 -0.03 0.02 0.01 -0.02 0.02 9 8 -0.28 -0.18 0.04 -0.07 -0.05 0.01 0.01 0.00 -0.00 10 8 -0.07 0.29 -0.12 -0.02 0.06 -0.03 -0.01 0.03 -0.01 11 1 -0.06 0.13 0.02 0.02 -0.04 0.02 0.19 -0.14 0.03 12 1 -0.07 0.00 -0.01 0.07 0.01 0.00 0.63 0.08 0.19 13 1 0.04 0.28 0.08 -0.09 -0.34 -0.08 0.25 0.56 0.15 14 7 -0.03 -0.01 0.03 -0.07 -0.03 0.05 0.04 0.02 -0.04 15 8 0.03 -0.01 0.01 0.10 -0.03 0.01 -0.04 0.01 -0.01 16 8 -0.01 0.03 -0.04 -0.03 0.05 -0.05 0.01 -0.03 0.04 17 1 -0.37 0.51 -0.00 0.56 -0.57 -0.09 -0.02 0.05 0.04 37 38 39 A A A Frequencies -- 1465.4274 1556.4924 1631.4792 Red. masses -- 4.0493 3.7546 6.1099 Frc consts -- 5.1234 5.3593 9.5818 IR Inten -- 250.4859 14.1063 65.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 0.04 -0.05 0.01 0.05 0.05 0.03 2 6 -0.12 0.02 -0.04 -0.00 0.10 0.01 -0.26 -0.27 -0.11 3 6 0.25 0.01 0.07 0.15 -0.13 0.02 0.32 0.18 0.12 4 6 -0.06 0.08 -0.00 -0.23 0.27 -0.03 -0.05 -0.13 -0.03 5 6 -0.18 -0.25 -0.09 0.19 -0.06 0.05 0.12 0.19 0.06 6 6 0.18 0.18 0.09 -0.16 -0.05 -0.05 -0.14 -0.09 -0.06 7 17 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 7 -0.02 -0.01 0.02 0.02 -0.01 -0.00 0.06 0.13 -0.05 9 8 0.05 0.02 -0.01 -0.03 -0.02 0.00 -0.07 -0.05 0.01 10 8 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.08 0.03 11 1 -0.17 0.25 -0.03 0.39 -0.68 0.05 -0.22 0.09 -0.05 12 1 -0.63 -0.02 -0.17 -0.10 -0.16 -0.05 -0.44 0.18 -0.09 13 1 -0.20 -0.11 -0.07 -0.15 -0.25 -0.09 0.01 0.48 0.07 14 7 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.03 0.02 -0.03 15 8 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 16 8 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.02 17 1 -0.26 0.29 -0.03 0.05 -0.03 -0.01 0.05 0.12 -0.00 40 41 42 A A A Frequencies -- 1691.2199 1811.2371 3119.6240 Red. masses -- 12.9396 14.2365 1.0854 Frc consts -- 21.8057 27.5172 6.2238 IR Inten -- 221.0309 226.6090 31.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.03 0.03 -0.01 -0.04 -0.03 -0.07 2 6 0.09 0.09 0.04 0.00 -0.01 -0.01 0.00 -0.00 0.00 3 6 -0.13 -0.07 -0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 0.04 0.08 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.09 -0.18 -0.04 0.00 0.02 0.00 0.00 0.00 -0.00 6 6 0.06 0.10 0.04 -0.01 -0.03 0.01 0.00 -0.00 -0.00 7 17 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.25 0.67 -0.20 -0.01 -0.02 0.00 0.00 -0.00 -0.00 9 8 -0.23 -0.21 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 10 8 0.02 -0.34 0.13 -0.00 0.01 -0.00 0.00 0.00 0.00 11 1 0.16 -0.06 0.06 -0.01 0.01 -0.00 0.00 0.00 0.00 12 1 0.19 -0.07 0.04 0.01 0.01 0.01 0.00 0.00 -0.00 13 1 0.00 -0.15 -0.01 0.04 0.05 0.01 -0.02 0.01 -0.00 14 7 0.01 -0.02 0.02 0.56 -0.44 0.41 0.00 0.00 -0.00 15 8 -0.01 0.00 -0.00 -0.34 0.13 -0.08 0.00 -0.00 0.00 16 8 -0.00 0.01 -0.01 -0.14 0.25 -0.27 -0.00 -0.00 -0.00 17 1 -0.06 0.00 -0.00 0.13 0.02 -0.08 0.46 0.36 0.81 43 44 45 A A A Frequencies -- 3227.1802 3230.3914 3245.1186 Red. masses -- 1.0906 1.0918 1.0976 Frc consts -- 6.6920 6.7129 6.8102 IR Inten -- 4.5131 29.5410 12.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.05 0.02 -0.01 -0.06 0.02 -0.01 0.03 -0.01 0.01 3 6 0.00 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.08 -0.01 4 6 0.05 0.03 0.02 -0.05 -0.03 -0.02 -0.02 -0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.53 -0.36 -0.19 0.56 0.38 0.21 0.17 0.11 0.06 12 1 -0.03 0.39 0.05 -0.01 0.09 0.01 -0.07 0.90 0.11 13 1 0.56 -0.26 0.11 0.62 -0.29 0.12 -0.30 0.14 -0.06 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 202.98596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1589.466538 3128.341702 4186.966137 X 0.999966 -0.003746 0.007294 Y 0.003789 0.999975 -0.005887 Z -0.007272 0.005914 0.999956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05449 0.02769 0.02069 Rotational constants (GHZ): 1.13544 0.57690 0.43104 Zero-point vibrational energy 277166.1 (Joules/Mol) 66.24430 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.22 68.97 76.84 160.93 212.34 (Kelvin) 272.27 297.21 319.18 429.19 471.22 564.69 583.29 664.52 706.89 834.29 900.47 937.03 999.92 1061.73 1074.43 1095.33 1200.78 1230.42 1414.76 1454.22 1487.44 1536.05 1569.84 1629.89 1632.72 1739.96 1802.98 1951.46 1975.81 2004.16 2077.47 2108.42 2239.45 2347.33 2433.29 2605.97 4488.44 4643.19 4647.81 4669.00 Zero-point correction= 0.105567 (Hartree/Particle) Thermal correction to Energy= 0.117129 Thermal correction to Enthalpy= 0.118073 Thermal correction to Gibbs Free Energy= 0.065787 Sum of electronic and zero-point Energies= -1100.972764 Sum of electronic and thermal Energies= -1100.961202 Sum of electronic and thermal Enthalpies= -1100.960258 Sum of electronic and thermal Free Energies= -1101.012544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.500 40.545 110.045 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.828 Rotational 0.889 2.981 31.410 Vibrational 71.722 34.584 36.807 Vibration 1 0.594 1.983 5.569 Vibration 2 0.595 1.978 4.901 Vibration 3 0.596 1.976 4.687 Vibration 4 0.607 1.940 3.236 Vibration 5 0.617 1.905 2.703 Vibration 6 0.633 1.855 2.235 Vibration 7 0.641 1.831 2.074 Vibration 8 0.648 1.808 1.944 Vibration 9 0.691 1.677 1.426 Vibration 10 0.711 1.620 1.272 Vibration 11 0.760 1.486 0.991 Vibration 12 0.770 1.458 0.943 Vibration 13 0.820 1.335 0.761 Vibration 14 0.847 1.269 0.680 Vibration 15 0.937 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.549560D-30 -30.259985 -69.676191 Total V=0 0.198346D+19 18.297423 42.131375 Vib (Bot) 0.295995D-44 -44.528716 -102.531158 Vib (Bot) 1 0.605012D+01 0.781764 1.800078 Vib (Bot) 2 0.431296D+01 0.634775 1.461624 Vib (Bot) 3 0.386922D+01 0.587624 1.353054 Vib (Bot) 4 0.183035D+01 0.262533 0.604505 Vib (Bot) 5 0.137486D+01 0.138258 0.318351 Vib (Bot) 6 0.105791D+01 0.024450 0.056298 Vib (Bot) 7 0.962809D+00 -0.016460 -0.037900 Vib (Bot) 8 0.890939D+00 -0.050152 -0.115479 Vib (Bot) 9 0.638130D+00 -0.195091 -0.449213 Vib (Bot) 10 0.571360D+00 -0.243090 -0.559736 Vib (Bot) 11 0.456618D+00 -0.340447 -0.783908 Vib (Bot) 12 0.437897D+00 -0.358628 -0.825771 Vib (Bot) 13 0.367697D+00 -0.434510 -1.000496 Vib (Bot) 14 0.337087D+00 -0.472258 -1.087415 Vib (Bot) 15 0.262827D+00 -0.580330 -1.336258 Vib (V=0) 0.106830D+05 4.028692 9.276407 Vib (V=0) 1 0.657074D+01 0.817614 1.882627 Vib (V=0) 2 0.484184D+01 0.685011 1.577295 Vib (V=0) 3 0.440140D+01 0.643591 1.481922 Vib (V=0) 4 0.239741D+01 0.379742 0.874389 Vib (V=0) 5 0.196296D+01 0.292910 0.674451 Vib (V=0) 6 0.167012D+01 0.222748 0.512895 Vib (V=0) 7 0.158490D+01 0.200001 0.460519 Vib (V=0) 8 0.152165D+01 0.182315 0.419797 Vib (V=0) 9 0.131068D+01 0.117498 0.270550 Vib (V=0) 10 0.125924D+01 0.100110 0.230512 Vib (V=0) 11 0.117713D+01 0.070823 0.163076 Vib (V=0) 12 0.116465D+01 0.066194 0.152417 Vib (V=0) 13 0.112065D+01 0.049468 0.113905 Vib (V=0) 14 0.110302D+01 0.042582 0.098048 Vib (V=0) 15 0.106487D+01 0.027297 0.062853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.113672D+09 8.055653 18.548826 Rotational 0.163335D+07 6.213078 14.306141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003179 0.000003592 -0.000007734 2 6 0.000008347 0.000001891 0.000000563 3 6 -0.000009502 -0.000005346 -0.000001719 4 6 0.000011254 0.000001467 -0.000001954 5 6 0.000015676 0.000000827 -0.000004087 6 6 -0.000015432 -0.000005423 0.000008235 7 17 0.000001399 -0.000000009 -0.000003341 8 7 -0.000024359 -0.000005595 0.000000924 9 8 0.000006264 0.000005825 0.000007020 10 8 0.000003413 -0.000001947 -0.000004338 11 1 -0.000003612 0.000001010 0.000003704 12 1 0.000002108 -0.000001812 -0.000000216 13 1 -0.000001290 0.000001168 -0.000000169 14 7 0.000024930 -0.000002830 -0.000017225 15 8 -0.000011976 0.000001696 0.000007920 16 8 -0.000004981 0.000007177 0.000009550 17 1 0.000000943 -0.000001691 0.000002868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024930 RMS 0.000007869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015161 RMS 0.000003947 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00126 0.00247 0.00327 0.01099 0.01314 Eigenvalues --- 0.01538 0.01693 0.02074 0.02232 0.02936 Eigenvalues --- 0.03054 0.04397 0.06072 0.06715 0.07628 Eigenvalues --- 0.11068 0.11316 0.12034 0.12499 0.14498 Eigenvalues --- 0.16161 0.16676 0.18326 0.19438 0.20770 Eigenvalues --- 0.22073 0.23106 0.26586 0.28378 0.31333 Eigenvalues --- 0.31921 0.34600 0.35175 0.36661 0.36762 Eigenvalues --- 0.36975 0.38035 0.39196 0.44939 0.50587 Eigenvalues --- 0.54549 0.64943 0.70046 0.80488 0.89159 Angle between quadratic step and forces= 76.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025118 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77124 -0.00000 0.00000 0.00002 0.00002 2.77126 R2 2.79129 -0.00001 0.00000 -0.00003 -0.00003 2.79126 R3 3.33109 -0.00001 0.00000 -0.00018 -0.00018 3.33091 R4 2.06739 -0.00000 0.00000 -0.00001 -0.00001 2.06738 R5 2.58426 -0.00000 0.00000 -0.00001 -0.00001 2.58425 R6 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R7 2.66918 0.00000 0.00000 0.00002 0.00002 2.66920 R8 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R9 2.65248 0.00000 0.00000 0.00000 0.00000 2.65249 R10 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 R11 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R12 2.81848 -0.00002 0.00000 -0.00011 -0.00011 2.81837 R13 3.19055 0.00000 0.00000 0.00002 0.00002 3.19057 R14 2.31279 0.00001 0.00000 0.00002 0.00002 2.31282 R15 2.30398 0.00001 0.00000 0.00001 0.00001 2.30399 R16 2.26416 0.00001 0.00000 0.00003 0.00003 2.26419 R17 2.25900 -0.00001 0.00000 -0.00001 -0.00001 2.25899 A1 2.06259 -0.00000 0.00000 -0.00003 -0.00003 2.06255 A2 1.80553 0.00000 0.00000 -0.00003 -0.00003 1.80551 A3 1.98611 -0.00000 0.00000 -0.00001 -0.00001 1.98610 A4 1.91921 -0.00000 0.00000 -0.00004 -0.00004 1.91918 A5 1.96349 0.00000 0.00000 0.00003 0.00003 1.96352 A6 1.67659 0.00000 0.00000 0.00009 0.00009 1.67668 A7 2.11072 0.00000 0.00000 0.00002 0.00002 2.11074 A8 2.04708 -0.00000 0.00000 -0.00002 -0.00002 2.04706 A9 2.12486 -0.00000 0.00000 0.00000 0.00000 2.12486 A10 2.07842 0.00000 0.00000 0.00001 0.00001 2.07843 A11 2.11657 0.00000 0.00000 0.00001 0.00001 2.11658 A12 2.08819 -0.00000 0.00000 -0.00002 -0.00002 2.08817 A13 2.13979 -0.00000 0.00000 -0.00003 -0.00003 2.13976 A14 2.10008 -0.00000 0.00000 -0.00004 -0.00004 2.10004 A15 2.04331 0.00001 0.00000 0.00007 0.00007 2.04338 A16 2.10460 -0.00000 0.00000 0.00001 0.00001 2.10460 A17 2.02546 0.00000 0.00000 0.00001 0.00001 2.02548 A18 2.15225 0.00000 0.00000 -0.00002 -0.00002 2.15223 A19 2.06842 0.00000 0.00000 0.00003 0.00003 2.06845 A20 2.03565 0.00000 0.00000 0.00003 0.00003 2.03569 A21 2.17907 -0.00000 0.00000 -0.00007 -0.00007 2.17901 A22 2.00864 -0.00000 0.00000 -0.00002 -0.00002 2.00862 A23 2.04498 0.00000 0.00000 0.00001 0.00001 2.04499 A24 2.22938 -0.00000 0.00000 0.00001 0.00001 2.22939 A25 1.93951 -0.00001 0.00000 -0.00001 -0.00001 1.93949 A26 2.02267 0.00000 0.00000 0.00002 0.00002 2.02270 A27 2.32092 0.00001 0.00000 -0.00001 -0.00001 2.32092 D1 -0.04007 0.00000 0.00000 -0.00002 -0.00002 -0.04009 D2 3.13561 0.00000 0.00000 -0.00001 -0.00001 3.13559 D3 2.08502 -0.00000 0.00000 -0.00011 -0.00011 2.08491 D4 -1.02249 -0.00000 0.00000 -0.00010 -0.00010 -1.02259 D5 -2.40133 -0.00000 0.00000 -0.00002 -0.00002 -2.40136 D6 0.77435 -0.00000 0.00000 -0.00002 -0.00002 0.77433 D7 0.06556 -0.00000 0.00000 -0.00010 -0.00010 0.06547 D8 -3.06699 -0.00000 0.00000 -0.00011 -0.00011 -3.06710 D9 -2.00055 -0.00000 0.00000 -0.00001 -0.00001 -2.00056 D10 1.15008 -0.00000 0.00000 -0.00002 -0.00002 1.15006 D11 2.43630 -0.00000 0.00000 -0.00011 -0.00011 2.43620 D12 -0.69625 -0.00000 0.00000 -0.00012 -0.00012 -0.69637 D13 1.01667 -0.00000 0.00000 0.00030 0.00030 1.01698 D14 -2.13693 0.00000 0.00000 0.00038 0.00038 -2.13655 D15 -3.04792 -0.00000 0.00000 0.00022 0.00022 -3.04770 D16 0.08166 0.00000 0.00000 0.00030 0.00030 0.08196 D17 -1.01260 -0.00000 0.00000 0.00029 0.00029 -1.01231 D18 2.11698 0.00000 0.00000 0.00036 0.00036 2.11735 D19 0.00906 0.00000 0.00000 0.00016 0.00016 0.00921 D20 -3.13153 0.00000 0.00000 0.00006 0.00006 -3.13147 D21 3.11502 0.00000 0.00000 0.00015 0.00015 3.11517 D22 -0.02556 -0.00000 0.00000 0.00005 0.00005 -0.02551 D23 -0.00303 -0.00000 0.00000 -0.00019 -0.00019 -0.00322 D24 3.13415 -0.00000 0.00000 -0.00019 -0.00019 3.13396 D25 3.13757 -0.00000 0.00000 -0.00009 -0.00009 3.13748 D26 -0.00843 -0.00000 0.00000 -0.00009 -0.00009 -0.00853 D27 0.03070 0.00000 0.00000 0.00007 0.00007 0.03076 D28 3.12884 0.00000 0.00000 0.00001 0.00001 3.12885 D29 -3.10662 0.00000 0.00000 0.00007 0.00007 -3.10655 D30 -0.00848 0.00000 0.00000 0.00001 0.00001 -0.00847 D31 -0.06125 0.00000 0.00000 0.00007 0.00007 -0.06118 D32 3.07050 0.00000 0.00000 0.00009 0.00009 3.07058 D33 3.12706 0.00000 0.00000 0.00014 0.00014 3.12719 D34 -0.02438 0.00000 0.00000 0.00015 0.00015 -0.02423 D35 -0.50808 -0.00000 0.00000 -0.00063 -0.00063 -0.50871 D36 2.61440 -0.00000 0.00000 -0.00063 -0.00063 2.61377 D37 2.58876 -0.00000 0.00000 -0.00069 -0.00069 2.58806 D38 -0.57195 -0.00000 0.00000 -0.00069 -0.00069 -0.57264 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-7.033560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4771 -DE/DX = 0.0 ! ! R3 R(1,14) 1.7627 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3675 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4125 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4036 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4915 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2239 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2192 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1981 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1776 -DE/DX = 0.0 ! ! A2 A(2,1,14) 103.4495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 113.7955 -DE/DX = 0.0 ! ! A4 A(6,1,14) 109.9628 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.4997 -DE/DX = 0.0 ! ! A6 A(14,1,17) 96.0617 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9355 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.2891 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.7456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.0848 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.2705 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6446 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6012 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.3255 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.0729 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5846 -DE/DX = 0.0 ! ! A17 A(4,5,8) 116.0504 -DE/DX = 0.0 ! ! A18 A(6,5,8) 123.315 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.5118 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.6343 -DE/DX = 0.0 ! ! A21 A(5,6,7) 124.8517 -DE/DX = 0.0 ! ! A22 A(5,8,9) 115.0865 -DE/DX = 0.0 ! ! A23 A(5,8,10) 117.1685 -DE/DX = 0.0 ! ! A24 A(9,8,10) 127.7343 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.1255 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.8907 -DE/DX = 0.0 ! ! A27 A(15,14,16) 132.9791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.2961 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.657 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.4626 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -58.5843 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -137.5863 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 44.3668 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.7565 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -175.7257 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -114.6231 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 65.8948 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 139.59 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -39.8922 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 58.2511 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -122.4371 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) -174.6332 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) 4.6785 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -58.0175 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 121.2943 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.5189 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -179.4232 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.4777 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -1.4644 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1738 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.5738 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.7693 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.4832 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 1.7589 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.2695 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -177.9963 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -0.4857 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -3.5094 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 175.9266 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 179.1671 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.397 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) -29.1106 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 149.794 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 148.3248 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -32.7706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259918D+01 0.660646D+01 0.220368D+02 x -0.181758D+01 -0.461983D+01 -0.154101D+02 y 0.336838D+00 0.856158D+00 0.285584D+01 z 0.182721D+01 0.464430D+01 0.154917D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109295D+03 0.161958D+02 0.180202D+02 aniso 0.789135D+02 0.116938D+02 0.130111D+02 xx 0.133730D+03 0.198168D+02 0.220492D+02 yx 0.235463D+02 0.348921D+01 0.388227D+01 yy 0.647454D+02 0.959428D+01 0.106751D+02 zx 0.489709D+01 0.725674D+00 0.807421D+00 zy 0.205556D+01 0.304603D+00 0.338917D+00 zz 0.129408D+03 0.191763D+02 0.213365D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.44415453 0.30728131 -0.02977747 6 2.08571050 -0.51717654 2.04514614 6 4.63576953 -0.76170983 1.70484768 6 5.68742708 -0.18762936 -0.68030813 6 4.21620981 0.62259347 -2.73328852 6 1.63153865 0.96043199 -2.47002632 17 -0.29884504 2.10017675 -4.74032099 7 5.61607792 1.18313606 -5.11446148 8 7.79535724 1.90139943 -4.82488113 8 4.49530962 0.84328164 -7.09857847 1 7.71082256 -0.35609911 -0.98914986 1 5.85713598 -1.38743725 3.22728688 1 1.18500896 -0.98034713 3.83069747 7 -1.64406416 -2.25675538 -0.43128224 8 -2.77582969 -2.69449679 1.48024107 8 -1.68329818 -3.18377625 -2.49094015 1 -0.99714300 1.67550258 0.54008330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259918D+01 0.660646D+01 0.220368D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259918D+01 0.660646D+01 0.220368D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109295D+03 0.161958D+02 0.180202D+02 aniso 0.789135D+02 0.116938D+02 0.130111D+02 xx 0.138243D+03 0.204855D+02 0.227932D+02 yx 0.145821D+02 0.216084D+01 0.240426D+01 yy 0.679130D+02 0.100637D+02 0.111973D+02 zx -0.979095D+00 -0.145087D+00 -0.161431D+00 zy -0.225758D+02 -0.334539D+01 -0.372224D+01 zz 0.121728D+03 0.180382D+02 0.200702D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H4O4N2Cl(+1) ortho-nitration of ortho-chloronitrobenzen e\\1,1\C,0.1872189112,0.1714679162,0.1322084177\C,0.0154184391,-0.0719 933702,1.568090988\C,1.0964088747,-0.1516464264,2.4019121455\C,2.39191 08877,0.0151928485,1.8644104799\C,2.6194467067,0.257497113,0.500700724 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I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 30 minutes 36.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 33.7 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 08:00:36 2021.