Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/551917/Gau-9439.inp" -scrdir="/scratch/webmo-13362/551917/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9440. 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 29-Nov-2020 ****************************************** %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; -------------------------------------------------------- C6H5O2NCl(+1) para arenium nitration of chlorobenzene Cs -------------------------------------------------------- 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 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 Cl 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 N 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 O 13 B14 1 A13 2 D12 0 Variables: B1 1.48686 B2 1.34344 B3 1.32273 B4 1.32273 B5 1.34344 B6 1.1042 B7 1.10424 B8 1.73143 B9 1.10424 B10 1.1042 B11 1.11558 B12 1.51361 B13 1.16256 B14 1.16256 A1 126.1614 A2 124.99435 A3 113.2048 A4 124.99435 A5 118.5443 A6 118.09601 A7 122.77346 A8 116.90947 A9 115.28844 A10 108.32153 A11 114.3388 A12 115.15999 A13 115.15999 D1 -0.73106 D2 -12.33627 D3 12.33627 D4 179.80554 D5 -167.81635 D6 -179.88078 D7 179.11795 D8 -168.95044 D9 126.09829 D10 -112.02823 D11 152.55326 D12 -35.44816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4869 estimate D2E/DX2 ! ! R2 R(1,6) 1.4869 estimate D2E/DX2 ! ! R3 R(1,12) 1.1156 estimate D2E/DX2 ! ! R4 R(1,13) 1.5136 estimate D2E/DX2 ! ! R5 R(2,3) 1.3434 estimate D2E/DX2 ! ! R6 R(2,11) 1.1042 estimate D2E/DX2 ! ! R7 R(3,4) 1.3227 estimate D2E/DX2 ! ! R8 R(3,10) 1.1042 estimate D2E/DX2 ! ! R9 R(4,5) 1.3227 estimate D2E/DX2 ! ! R10 R(4,9) 1.7314 estimate D2E/DX2 ! ! R11 R(5,6) 1.3434 estimate D2E/DX2 ! ! R12 R(5,8) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.1042 estimate D2E/DX2 ! ! R14 R(13,14) 1.1626 estimate D2E/DX2 ! ! R15 R(13,15) 1.1626 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.0276 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.3215 estimate D2E/DX2 ! ! A3 A(2,1,13) 114.3388 estimate D2E/DX2 ! ! A4 A(6,1,12) 108.3215 estimate D2E/DX2 ! ! A5 A(6,1,13) 114.3388 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.0973 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.1614 estimate D2E/DX2 ! ! A8 A(1,2,11) 115.2884 estimate D2E/DX2 ! ! A9 A(3,2,11) 118.5443 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.9944 estimate D2E/DX2 ! ! A11 A(2,3,10) 116.9095 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.096 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.2048 estimate D2E/DX2 ! ! A14 A(3,4,9) 122.7735 estimate D2E/DX2 ! ! A15 A(5,4,9) 122.7735 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.9944 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.096 estimate D2E/DX2 ! ! A18 A(6,5,8) 116.9095 estimate D2E/DX2 ! ! A19 A(1,6,5) 126.1614 estimate D2E/DX2 ! ! A20 A(1,6,7) 115.2884 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.5443 estimate D2E/DX2 ! ! A22 A(1,13,14) 115.16 estimate D2E/DX2 ! ! A23 A(1,13,15) 115.16 estimate D2E/DX2 ! ! A24 A(14,13,15) 129.0888 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 11.9488 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -168.9504 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 126.0983 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -54.8009 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -112.0282 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 67.0726 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -11.9488 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 168.9504 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -126.0983 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 54.8009 estimate D2E/DX2 ! ! D11 D(13,1,6,5) 112.0282 estimate D2E/DX2 ! ! D12 D(13,1,6,7) -67.0726 estimate D2E/DX2 ! ! D13 D(2,1,13,14) 152.5533 estimate D2E/DX2 ! ! D14 D(2,1,13,15) -35.4482 estimate D2E/DX2 ! ! D15 D(6,1,13,14) 35.4482 estimate D2E/DX2 ! ! D16 D(6,1,13,15) -152.5533 estimate D2E/DX2 ! ! D17 D(12,1,13,14) -85.9993 estimate D2E/DX2 ! ! D18 D(12,1,13,15) 85.9993 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.7311 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 179.118 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -179.8055 estimate D2E/DX2 ! ! D22 D(11,2,3,10) 0.0435 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -12.3363 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -179.8808 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 167.8163 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.2718 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 12.3363 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -167.8163 estimate D2E/DX2 ! ! D29 D(9,4,5,6) 179.8808 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -0.2718 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.7311 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 179.8055 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -179.118 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -0.0435 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= 83 maximum allowed number of steps= 100. 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 1.486857 3 6 0 1.084640 0.000000 2.279571 4 6 0 2.336418 -0.013826 1.852406 5 6 0 2.444046 -0.287680 0.562821 6 6 0 1.422708 -0.301076 -0.309836 7 1 0 1.634664 -0.541518 -1.366496 8 1 0 3.446234 -0.522163 0.162851 9 17 0 3.693640 -0.015999 2.927484 10 1 0 0.907174 0.015158 3.369349 11 1 0 -0.998264 0.015668 1.958546 12 1 0 -0.623948 -0.855700 -0.350681 13 7 0 -0.517246 1.278414 -0.623807 14 8 0 -0.092198 1.521020 -1.678330 15 8 0 -1.384377 1.794474 -0.046479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486857 0.000000 3 C 2.524458 1.343444 0.000000 4 C 2.981685 2.364882 1.322728 0.000000 5 C 2.524458 2.628681 2.208615 1.322728 0.000000 6 C 1.486857 2.311460 2.628681 2.364882 1.343444 7 H 2.198335 3.332715 3.726872 3.336502 2.107556 8 H 3.489370 3.728562 3.214076 2.084393 1.104237 9 Cl 4.713109 3.964674 2.688295 1.731430 2.688295 10 H 3.489370 2.089730 1.104237 2.084393 3.214076 11 H 2.198335 1.104205 2.107556 3.336502 3.726872 12 H 1.115577 2.120867 3.251111 3.784985 3.251111 13 N 1.513612 2.521267 3.553870 3.993108 3.553870 14 O 2.266891 3.512892 4.400390 4.551925 3.837537 15 O 2.266891 2.736376 3.837537 4.551925 4.400390 6 7 8 9 10 6 C 0.000000 7 H 1.104205 0.000000 8 H 2.089730 2.370878 0.000000 9 Cl 3.964674 4.791014 2.821455 0.000000 10 H 3.728562 4.823624 4.125187 2.821455 0.000000 11 H 3.332715 4.277694 4.823624 4.791014 2.370878 12 H 2.120867 2.496382 4.115987 5.485712 4.115987 13 N 2.521267 2.914525 4.423809 5.658510 4.423809 14 O 2.736376 2.708017 4.481635 6.156989 5.361476 15 O 3.512892 4.039048 5.361476 6.156989 4.481635 11 12 13 14 15 11 H 0.000000 12 H 2.496382 0.000000 13 N 2.914525 2.154166 0.000000 14 O 4.039048 2.773844 1.162558 0.000000 15 O 2.708017 2.773844 1.162558 2.099390 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362401 1.466823 0.000000 2 6 0 -0.518876 0.544573 1.155730 3 6 0 -0.518876 -0.797886 1.104307 4 6 0 -0.391350 -1.514721 0.000000 5 6 0 -0.518876 -0.797886 -1.104307 6 6 0 -0.518876 0.544573 -1.155730 7 1 0 -0.629762 1.034933 -2.138847 8 1 0 -0.632183 -1.334718 -2.062593 9 17 0 -0.402254 -3.246117 0.000000 10 1 0 -0.632183 -1.334718 2.062593 11 1 0 -0.629762 1.034933 2.138847 12 1 0 -1.221886 2.178017 0.000000 13 7 0 0.930971 2.253087 -0.000000 14 8 0 1.315176 2.572568 -1.049695 15 8 0 1.315176 2.572568 1.049695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2068715 0.6089529 0.5608711 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.3247911619 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.45D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.557484006 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.76892 -19.37421 -19.37419 -14.77734 -10.49528 Alpha occ. eigenvalues -- -10.45972 -10.44392 -10.44391 -10.41069 -10.41069 Alpha occ. eigenvalues -- -9.68394 -7.44827 -7.43930 -7.43650 -1.47350 Alpha occ. eigenvalues -- -1.29602 -1.13954 -1.07465 -1.00983 -0.98421 Alpha occ. eigenvalues -- -0.89928 -0.83844 -0.81107 -0.77051 -0.74984 Alpha occ. eigenvalues -- -0.72935 -0.71278 -0.69172 -0.67202 -0.64799 Alpha occ. eigenvalues -- -0.63025 -0.61901 -0.60068 -0.54933 -0.52399 Alpha occ. eigenvalues -- -0.51748 -0.50834 -0.49698 -0.48887 -0.47529 Alpha virt. eigenvalues -- -0.35000 -0.23003 -0.21029 -0.17722 -0.12817 Alpha virt. eigenvalues -- -0.08815 -0.05087 -0.03919 -0.02044 -0.00455 Alpha virt. eigenvalues -- 0.01194 0.04028 0.05177 0.09841 0.09921 Alpha virt. eigenvalues -- 0.14491 0.21861 0.21997 0.22816 0.25164 Alpha virt. eigenvalues -- 0.26450 0.28496 0.28621 0.29400 0.31021 Alpha virt. eigenvalues -- 0.36092 0.37734 0.38226 0.38542 0.40272 Alpha virt. eigenvalues -- 0.41037 0.43152 0.43533 0.44555 0.49485 Alpha virt. eigenvalues -- 0.51145 0.54916 0.55997 0.58144 0.61607 Alpha virt. eigenvalues -- 0.62009 0.62395 0.62645 0.64974 0.65737 Alpha virt. eigenvalues -- 0.65944 0.66222 0.69162 0.70720 0.71963 Alpha virt. eigenvalues -- 0.73436 0.75903 0.76405 0.80061 0.84693 Alpha virt. eigenvalues -- 0.86975 0.87612 0.88822 0.88953 0.93180 Alpha virt. eigenvalues -- 0.94322 0.97889 1.04671 1.05915 1.13911 Alpha virt. eigenvalues -- 1.17330 1.21289 1.22827 1.27194 1.29847 Alpha virt. eigenvalues -- 1.32215 1.35089 1.37189 1.40663 1.42583 Alpha virt. eigenvalues -- 1.51048 1.53194 1.55403 1.61460 1.62934 Alpha virt. eigenvalues -- 1.65211 1.66142 1.68658 1.76717 1.79883 Alpha virt. eigenvalues -- 1.80555 1.82459 1.83807 1.89619 1.91644 Alpha virt. eigenvalues -- 1.95332 1.96827 1.97103 2.01717 2.06327 Alpha virt. eigenvalues -- 2.09820 2.15218 2.20496 2.29648 2.32112 Alpha virt. eigenvalues -- 2.35555 2.38095 2.44072 2.46122 2.46387 Alpha virt. eigenvalues -- 2.57363 2.58340 2.60579 2.71508 2.75536 Alpha virt. eigenvalues -- 2.78044 2.92647 2.98759 3.10072 3.53376 Alpha virt. eigenvalues -- 3.68033 3.80575 3.85991 3.90794 3.99126 Alpha virt. eigenvalues -- 4.10626 4.14936 4.23733 4.46978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462773 0.302222 -0.030073 -0.032576 -0.030073 0.302222 2 C 0.302222 5.009725 0.563098 -0.004348 -0.039775 -0.070109 3 C -0.030073 0.563098 4.956773 0.449910 -0.067672 -0.039775 4 C -0.032576 -0.004348 0.449910 4.876833 0.449910 -0.004348 5 C -0.030073 -0.039775 -0.067672 0.449910 4.956773 0.563098 6 C 0.302222 -0.070109 -0.039775 -0.004348 0.563098 5.009725 7 H -0.037637 0.005098 0.000594 0.004216 -0.024480 0.356303 8 H 0.004405 -0.000082 0.007336 -0.045854 0.368430 -0.032334 9 Cl -0.000197 0.004679 -0.074947 0.335845 -0.074947 0.004679 10 H 0.004405 -0.032334 0.368430 -0.045854 0.007336 -0.000082 11 H -0.037637 0.356303 -0.024480 0.004216 0.000594 0.005098 12 H 0.355215 -0.025775 0.000666 0.000791 0.000666 -0.025775 13 N 0.188801 -0.028461 0.002737 -0.001325 0.002737 -0.028461 14 O -0.132301 0.005371 0.000105 0.000028 0.000153 0.005056 15 O -0.132301 0.005056 0.000153 0.000028 0.000105 0.005371 7 8 9 10 11 12 1 C -0.037637 0.004405 -0.000197 0.004405 -0.037637 0.355215 2 C 0.005098 -0.000082 0.004679 -0.032334 0.356303 -0.025775 3 C 0.000594 0.007336 -0.074947 0.368430 -0.024480 0.000666 4 C 0.004216 -0.045854 0.335845 -0.045854 0.004216 0.000791 5 C -0.024480 0.368430 -0.074947 0.007336 0.000594 0.000666 6 C 0.356303 -0.032334 0.004679 -0.000082 0.005098 -0.025775 7 H 0.452262 -0.006859 -0.000092 0.000010 -0.000166 -0.001750 8 H -0.006859 0.469156 -0.001609 -0.000217 0.000010 -0.000093 9 Cl -0.000092 -0.001609 16.558429 -0.001609 -0.000092 0.000014 10 H 0.000010 -0.000217 -0.001609 0.469156 -0.006859 -0.000093 11 H -0.000166 0.000010 -0.000092 -0.006859 0.452262 -0.001750 12 H -0.001750 -0.000093 0.000014 -0.000093 -0.001750 0.414776 13 N -0.002272 -0.000003 0.000003 -0.000003 -0.002272 -0.014470 14 O 0.005309 -0.000007 -0.000000 0.000001 -0.000005 -0.002161 15 O -0.000005 0.000001 -0.000000 -0.000007 0.005309 -0.002161 13 14 15 1 C 0.188801 -0.132301 -0.132301 2 C -0.028461 0.005371 0.005056 3 C 0.002737 0.000105 0.000153 4 C -0.001325 0.000028 0.000028 5 C 0.002737 0.000153 0.000105 6 C -0.028461 0.005056 0.005371 7 H -0.002272 0.005309 -0.000005 8 H -0.000003 -0.000007 0.000001 9 Cl 0.000003 -0.000000 -0.000000 10 H -0.000003 0.000001 -0.000007 11 H -0.002272 -0.000005 0.005309 12 H -0.014470 -0.002161 -0.002161 13 N 5.641210 0.336339 0.336339 14 O 0.336339 8.186689 -0.107850 15 O 0.336339 -0.107850 8.186689 Mulliken charges: 1 1 C -0.187246 2 C -0.050669 3 C -0.112855 4 C 0.012526 5 C -0.112855 6 C -0.050669 7 H 0.249468 8 H 0.237719 9 Cl 0.249843 10 H 0.237719 11 H 0.249468 12 H 0.301900 13 N 0.569101 14 O -0.296726 15 O -0.296726 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114654 2 C 0.198799 3 C 0.124865 4 C 0.012526 5 C 0.124865 6 C 0.198799 9 Cl 0.249843 13 N 0.569101 14 O -0.296726 15 O -0.296726 Electronic spatial extent (au): = 1838.4105 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6824 Y= -1.3842 Z= -0.0000 Tot= 3.9339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3468 YY= -43.7958 ZZ= -51.6626 XY= -3.5808 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7450 YY= 7.8059 ZZ= -0.0609 XY= -3.5808 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0549 YYY= -25.9051 ZZZ= -0.0000 XYY= -16.3662 XXY= 1.6266 XXZ= -0.0000 XZZ= -7.4465 YZZ= -2.5904 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.4065 YYYY= -1397.4809 ZZZZ= -288.2973 XXXY= -192.6899 XXXZ= 0.0000 YYYX= -197.4084 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -309.3817 XXZZ= -99.9546 YYZZ= -321.3782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -67.8527 N-N= 5.793247911619D+02 E-N=-3.254202343913D+03 KE= 8.922130787571D+02 Symmetry A' KE= 6.860045950935D+02 Symmetry A" KE= 2.062084836636D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.051037976 -0.048215181 0.048493879 2 6 -0.062365080 0.011418085 0.003937206 3 6 -0.081001573 0.010697474 0.093294072 4 6 0.064515492 -0.003944038 0.051747404 5 6 0.071356372 -0.021544810 -0.099113893 6 6 -0.009513846 0.000233605 -0.062806923 7 1 0.001729781 0.004811970 0.010239252 8 1 -0.009592937 0.003067102 0.000819027 9 17 -0.016415647 0.004988755 -0.013834683 10 1 -0.001049034 0.001259025 -0.009970795 11 1 0.010988207 0.002852683 -0.001452918 12 1 -0.000082946 0.012282275 -0.002123852 13 7 0.005083625 -0.043796607 0.011364568 14 8 0.043121941 0.021206768 -0.085343839 15 8 -0.067812331 0.044682893 0.054751497 ------------------------------------------------------------------- Cartesian Forces: Max 0.099113893 RMS 0.040915194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104960650 RMS 0.027443701 Search for a local minimum. Step number 1 out of a maximum of 83 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 0.00350 0.01197 0.01636 0.01786 Eigenvalues --- 0.02402 0.02962 0.02977 0.03088 0.03214 Eigenvalues --- 0.05351 0.05888 0.07337 0.14204 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.20172 0.21860 Eigenvalues --- 0.23284 0.24282 0.25000 0.25000 0.30990 Eigenvalues --- 0.32017 0.32358 0.32696 0.32884 0.33218 Eigenvalues --- 0.33218 0.33221 0.33221 0.51173 0.56417 Eigenvalues --- 0.57793 0.60403 1.26134 1.26134 RFO step: Lambda=-9.06929338D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.05361777 RMS(Int)= 0.00170955 Iteration 2 RMS(Cart)= 0.00178678 RMS(Int)= 0.00054551 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00054551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054551 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80975 0.02253 0.00000 0.02721 0.02754 2.83730 R2 2.80975 0.02253 0.00000 0.02721 0.02754 2.83730 R3 2.10813 -0.00871 0.00000 -0.01593 -0.01593 2.09220 R4 2.86031 0.03328 0.00000 0.06246 0.06246 2.92278 R5 2.53874 0.01757 0.00000 0.02056 0.02055 2.55929 R6 2.08664 -0.01051 0.00000 -0.01869 -0.01869 2.06795 R7 2.49959 0.10496 0.00000 0.12025 0.11991 2.61950 R8 2.08670 -0.00965 0.00000 -0.01716 -0.01716 2.06954 R9 2.49959 0.10496 0.00000 0.12025 0.11991 2.61950 R10 3.27193 -0.02146 0.00000 -0.03895 -0.03895 3.23298 R11 2.53874 0.01757 0.00000 0.02056 0.02055 2.55929 R12 2.08670 -0.00965 0.00000 -0.01716 -0.01716 2.06954 R13 2.08664 -0.01051 0.00000 -0.01869 -0.01869 2.06795 R14 2.19692 0.09760 0.00000 0.05427 0.05427 2.25119 R15 2.19692 0.09760 0.00000 0.05427 0.05427 2.25119 A1 1.78072 0.05314 0.00000 0.12163 0.12188 1.90260 A2 1.89057 -0.00572 0.00000 -0.00229 -0.00473 1.88584 A3 1.99559 -0.02174 0.00000 -0.04012 -0.03989 1.95570 A4 1.89057 -0.00572 0.00000 -0.00229 -0.00473 1.88584 A5 1.99559 -0.02174 0.00000 -0.04012 -0.03989 1.95570 A6 1.90411 0.00423 0.00000 -0.02759 -0.02864 1.87546 A7 2.20193 -0.00901 0.00000 -0.04355 -0.04323 2.15870 A8 2.01216 0.00804 0.00000 0.03228 0.03213 2.04429 A9 2.06899 0.00098 0.00000 0.01128 0.01111 2.08010 A10 2.18156 -0.02881 0.00000 -0.05486 -0.05523 2.12633 A11 2.04046 0.01165 0.00000 0.01915 0.01934 2.05979 A12 2.06116 0.01716 0.00000 0.03570 0.03589 2.09705 A13 1.97580 0.02617 0.00000 0.09021 0.08880 2.06460 A14 2.14280 -0.01172 0.00000 -0.03819 -0.03864 2.10416 A15 2.14280 -0.01172 0.00000 -0.03819 -0.03864 2.10416 A16 2.18156 -0.02881 0.00000 -0.05486 -0.05523 2.12633 A17 2.06116 0.01716 0.00000 0.03570 0.03589 2.09705 A18 2.04046 0.01165 0.00000 0.01915 0.01934 2.05979 A19 2.20193 -0.00901 0.00000 -0.04355 -0.04323 2.15870 A20 2.01216 0.00804 0.00000 0.03228 0.03213 2.04429 A21 2.06899 0.00098 0.00000 0.01128 0.01111 2.08010 A22 2.00992 -0.00214 0.00000 -0.00211 -0.00303 2.00689 A23 2.00992 -0.00214 0.00000 -0.00211 -0.00303 2.00689 A24 2.25302 0.00558 0.00000 0.01495 0.01403 2.26705 D1 0.20855 -0.00740 0.00000 -0.02991 -0.03035 0.17820 D2 -2.94874 -0.00698 0.00000 -0.02908 -0.02944 -2.97818 D3 2.20083 0.00837 0.00000 0.02240 0.02277 2.22360 D4 -0.95646 0.00879 0.00000 0.02323 0.02368 -0.93278 D5 -1.95526 -0.00501 0.00000 -0.04172 -0.04148 -1.99674 D6 1.17064 -0.00459 0.00000 -0.04088 -0.04057 1.13007 D7 -0.20855 0.00740 0.00000 0.02991 0.03035 -0.17820 D8 2.94874 0.00698 0.00000 0.02908 0.02944 2.97818 D9 -2.20083 -0.00837 0.00000 -0.02240 -0.02277 -2.22360 D10 0.95646 -0.00879 0.00000 -0.02323 -0.02368 0.93278 D11 1.95526 0.00501 0.00000 0.04172 0.04148 1.99674 D12 -1.17064 0.00459 0.00000 0.04088 0.04057 -1.13007 D13 2.66256 0.01449 0.00000 0.01409 0.01391 2.67647 D14 -0.61869 0.02369 0.00000 0.08754 0.08740 -0.53128 D15 0.61869 -0.02369 0.00000 -0.08754 -0.08740 0.53128 D16 -2.66256 -0.01449 0.00000 -0.01409 -0.01391 -2.67647 D17 -1.50097 -0.00460 0.00000 -0.03672 -0.03674 -1.53772 D18 1.50097 0.00460 0.00000 0.03672 0.03674 1.53772 D19 -0.01276 0.00233 0.00000 0.00034 0.00065 -0.01211 D20 3.12620 0.00150 0.00000 -0.00118 -0.00095 3.12525 D21 -3.13820 0.00185 0.00000 -0.00067 -0.00043 -3.13863 D22 0.00076 0.00101 0.00000 -0.00218 -0.00203 -0.00128 D23 -0.21531 0.00782 0.00000 0.03696 0.03717 -0.17813 D24 -3.13951 -0.00448 0.00000 -0.02755 -0.02762 3.11606 D25 2.92895 0.00868 0.00000 0.03851 0.03884 2.96779 D26 0.00474 -0.00363 0.00000 -0.02599 -0.02595 -0.02121 D27 0.21531 -0.00782 0.00000 -0.03696 -0.03717 0.17813 D28 -2.92895 -0.00868 0.00000 -0.03851 -0.03884 -2.96779 D29 3.13951 0.00448 0.00000 0.02755 0.02762 -3.11606 D30 -0.00474 0.00363 0.00000 0.02599 0.02595 0.02121 D31 0.01276 -0.00233 0.00000 -0.00034 -0.00065 0.01211 D32 3.13820 -0.00185 0.00000 0.00067 0.00043 3.13863 D33 -3.12620 -0.00150 0.00000 0.00118 0.00095 -3.12525 D34 -0.00076 -0.00101 0.00000 0.00218 0.00203 0.00128 Item Value Threshold Converged? Maximum Force 0.104961 0.000450 NO RMS Force 0.027444 0.000300 NO Maximum Displacement 0.128814 0.001800 NO RMS Displacement 0.053394 0.001200 NO Predicted change in Energy=-4.844194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032394 -0.036007 0.031685 2 6 0 -0.053388 0.001053 1.530207 3 6 0 1.028680 0.005242 2.344636 4 6 0 2.320579 -0.039256 1.844125 5 6 0 2.493585 -0.304764 0.494655 6 6 0 1.451420 -0.317398 -0.370167 7 1 0 1.637951 -0.529473 -1.427405 8 1 0 3.493832 -0.508328 0.097883 9 17 0 3.664979 0.005112 2.901251 10 1 0 0.858761 0.049311 3.425630 11 1 0 -1.053818 0.040164 1.971944 12 1 0 -0.598110 -0.872222 -0.327452 13 7 0 -0.507251 1.262120 -0.613162 14 8 0 -0.043816 1.525041 -1.678641 15 8 0 -1.372306 1.806179 -0.000934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501433 0.000000 3 C 2.518736 1.354321 0.000000 4 C 2.919030 2.394971 1.386180 0.000000 5 C 2.518736 2.766399 2.380017 1.386180 0.000000 6 C 1.501433 2.444847 2.766399 2.394971 1.354321 7 H 2.224919 3.448123 3.858164 3.377751 2.115873 8 H 3.494141 3.859248 3.374705 2.155438 1.095154 9 Cl 4.629447 3.963084 2.694419 1.710818 2.694419 10 H 3.494141 2.104037 1.095154 2.155438 3.374705 11 H 2.224919 1.094314 2.115873 3.377751 3.858164 12 H 1.107146 2.123730 3.249069 3.732067 3.249069 13 N 1.546667 2.527907 3.561938 3.965912 3.561938 14 O 2.316871 3.552370 4.432471 4.521866 3.809174 15 O 2.316871 2.709689 3.809174 4.521866 4.432471 6 7 8 9 10 6 C 0.000000 7 H 1.094314 0.000000 8 H 2.104037 2.402342 0.000000 9 Cl 3.963084 4.809563 2.855133 0.000000 10 H 3.859248 4.949149 4.281176 2.855133 0.000000 11 H 3.448123 4.373292 4.949149 4.809563 2.402342 12 H 2.123730 2.515421 4.130051 5.419241 4.130051 13 N 2.527907 2.911132 4.432690 5.598096 4.432690 14 O 2.709689 2.666925 4.450347 6.086112 5.389435 15 O 3.552370 4.068383 5.389435 6.086112 4.450347 11 12 13 14 15 11 H 0.000000 12 H 2.515421 0.000000 13 N 2.911132 2.155297 0.000000 14 O 4.068383 2.807102 1.191278 0.000000 15 O 2.666925 2.807102 1.191278 2.158384 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396040 1.421785 -0.000000 2 6 0 -0.524660 0.559557 1.222424 3 6 0 -0.524660 -0.794375 1.190008 4 6 0 -0.417606 -1.497165 0.000000 5 6 0 -0.524660 -0.794375 -1.190008 6 6 0 -0.524660 0.559557 -1.222424 7 1 0 -0.608688 1.070181 -2.186646 8 1 0 -0.608461 -1.331719 -2.140588 9 17 0 -0.383573 -3.207645 0.000000 10 1 0 -0.608461 -1.331719 2.140588 11 1 0 -0.608688 1.070181 2.186646 12 1 0 -1.234930 2.144305 -0.000000 13 7 0 0.918375 2.236950 -0.000000 14 8 0 1.327191 2.532511 -1.079192 15 8 0 1.327191 2.532511 1.079192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9559291 0.6218678 0.5655093 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.7805422499 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.98D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000550 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.603160661 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033514622 -0.029033025 0.031403638 2 6 -0.023252126 0.006642422 -0.006773860 3 6 -0.027267799 0.005529402 0.035346330 4 6 0.019652212 -0.010169748 0.017265743 5 6 0.028100556 -0.006187756 -0.034576590 6 6 -0.011050884 0.004060372 -0.022182418 7 1 -0.000494330 0.003591142 0.004760440 8 1 -0.004540860 0.002322952 0.003991862 9 17 -0.009424422 0.002989636 -0.007963695 10 1 0.003091788 0.000707716 -0.005647164 11 1 0.005011086 0.002426075 -0.002192173 12 1 -0.002161709 0.007551727 -0.002977208 13 7 -0.000237908 -0.019617365 0.003098944 14 8 0.014358583 0.010397038 -0.031817949 15 8 -0.025298810 0.018789412 0.018264101 ------------------------------------------------------------------- Cartesian Forces: Max 0.035346330 RMS 0.016655596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036338406 RMS 0.009876283 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.57D-02 DEPred=-4.84D-02 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0772D+00 Trust test= 9.43D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00266 0.01161 0.01636 0.01785 Eigenvalues --- 0.02364 0.02961 0.02978 0.03086 0.03177 Eigenvalues --- 0.05402 0.06031 0.06932 0.15838 0.15972 Eigenvalues --- 0.16000 0.16008 0.16038 0.20600 0.21921 Eigenvalues --- 0.23397 0.24702 0.25000 0.25312 0.30544 Eigenvalues --- 0.31983 0.32155 0.33040 0.33134 0.33202 Eigenvalues --- 0.33218 0.33221 0.33373 0.51807 0.56378 Eigenvalues --- 0.59953 0.60564 1.20088 1.26134 RFO step: Lambda=-1.27028844D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.75007. Iteration 1 RMS(Cart)= 0.07538757 RMS(Int)= 0.00561267 Iteration 2 RMS(Cart)= 0.00633382 RMS(Int)= 0.00253699 Iteration 3 RMS(Cart)= 0.00003192 RMS(Int)= 0.00253689 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00253689 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83730 0.00059 0.02066 -0.04226 -0.02193 2.81536 R2 2.83730 0.00059 0.02066 -0.04226 -0.02193 2.81536 R3 2.09220 -0.00351 -0.01195 -0.00117 -0.01312 2.07909 R4 2.92278 0.01629 0.04685 0.02034 0.06720 2.98997 R5 2.55929 0.00623 0.01542 -0.00236 0.01306 2.57236 R6 2.06795 -0.00538 -0.01402 -0.00700 -0.02102 2.04693 R7 2.61950 0.03185 0.08994 -0.02762 0.06266 2.68216 R8 2.06954 -0.00603 -0.01287 -0.01187 -0.02474 2.04480 R9 2.61950 0.03185 0.08994 -0.02762 0.06266 2.68216 R10 3.23298 -0.01225 -0.02922 -0.02131 -0.05053 3.18245 R11 2.55929 0.00623 0.01542 -0.00236 0.01306 2.57236 R12 2.06954 -0.00603 -0.01287 -0.01187 -0.02474 2.04480 R13 2.06795 -0.00538 -0.01402 -0.00700 -0.02102 2.04693 R14 2.25119 0.03634 0.04071 -0.00643 0.03428 2.28547 R15 2.25119 0.03634 0.04071 -0.00643 0.03428 2.28547 A1 1.90260 0.02105 0.09142 0.03635 0.12394 2.02654 A2 1.88584 -0.00140 -0.00355 0.02870 0.01763 1.90347 A3 1.95570 -0.00822 -0.02992 0.00242 -0.02738 1.92832 A4 1.88584 -0.00140 -0.00355 0.02870 0.01763 1.90347 A5 1.95570 -0.00822 -0.02992 0.00242 -0.02738 1.92832 A6 1.87546 -0.00191 -0.02148 -0.09834 -0.12181 1.75366 A7 2.15870 -0.00337 -0.03243 -0.00781 -0.04236 2.11634 A8 2.04429 0.00174 0.02410 -0.00735 0.01776 2.06205 A9 2.08010 0.00163 0.00834 0.01535 0.02470 2.10480 A10 2.12633 -0.01173 -0.04143 -0.00527 -0.04816 2.07818 A11 2.05979 0.00811 0.01450 0.03433 0.04949 2.10929 A12 2.09705 0.00362 0.02692 -0.02911 -0.00149 2.09556 A13 2.06460 0.01089 0.06661 0.02653 0.08452 2.14912 A14 2.10416 -0.00493 -0.02898 -0.00209 -0.03787 2.06629 A15 2.10416 -0.00493 -0.02898 -0.00209 -0.03787 2.06629 A16 2.12633 -0.01173 -0.04143 -0.00527 -0.04816 2.07818 A17 2.09705 0.00362 0.02692 -0.02911 -0.00149 2.09556 A18 2.05979 0.00811 0.01450 0.03433 0.04949 2.10929 A19 2.15870 -0.00337 -0.03243 -0.00781 -0.04236 2.11634 A20 2.04429 0.00174 0.02410 -0.00735 0.01776 2.06205 A21 2.08010 0.00163 0.00834 0.01535 0.02470 2.10480 A22 2.00689 0.00141 -0.00227 0.01758 0.01006 2.01695 A23 2.00689 0.00141 -0.00227 0.01758 0.01006 2.01695 A24 2.26705 -0.00265 0.01052 -0.02760 -0.02237 2.24469 D1 0.17820 -0.00487 -0.02276 -0.12596 -0.15037 0.02783 D2 -2.97818 -0.00451 -0.02208 -0.11025 -0.13440 -3.11257 D3 2.22360 0.00413 0.01708 -0.05615 -0.03764 2.18596 D4 -0.93278 0.00448 0.01776 -0.04044 -0.02166 -0.95444 D5 -1.99674 -0.00393 -0.03111 -0.15730 -0.18867 -2.18540 D6 1.13007 -0.00358 -0.03043 -0.14159 -0.17269 0.95738 D7 -0.17820 0.00487 0.02276 0.12596 0.15037 -0.02783 D8 2.97818 0.00451 0.02208 0.11025 0.13440 3.11257 D9 -2.22360 -0.00413 -0.01708 0.05615 0.03764 -2.18596 D10 0.93278 -0.00448 -0.01776 0.04044 0.02166 0.95444 D11 1.99674 0.00393 0.03111 0.15730 0.18867 2.18540 D12 -1.13007 0.00358 0.03043 0.14159 0.17269 -0.95738 D13 2.67647 0.00645 0.01044 -0.02704 -0.01929 2.65718 D14 -0.53128 0.00890 0.06556 0.07831 0.14084 -0.39045 D15 0.53128 -0.00890 -0.06556 -0.07831 -0.14084 0.39045 D16 -2.67647 -0.00645 -0.01044 0.02704 0.01929 -2.65718 D17 -1.53772 -0.00122 -0.02756 -0.05267 -0.08006 -1.61778 D18 1.53772 0.00122 0.02756 0.05267 0.08006 1.61778 D19 -0.01211 0.00125 0.00049 0.02517 0.02431 0.01220 D20 3.12525 0.00069 -0.00071 0.01096 0.00922 3.13447 D21 -3.13863 0.00088 -0.00032 0.00934 0.00801 -3.13062 D22 -0.00128 0.00033 -0.00153 -0.00487 -0.00707 -0.00834 D23 -0.17813 0.00443 0.02788 0.09433 0.12157 -0.05656 D24 3.11606 -0.00278 -0.02071 -0.07052 -0.09077 3.02529 D25 2.96779 0.00499 0.02913 0.10868 0.13641 3.10419 D26 -0.02121 -0.00222 -0.01947 -0.05617 -0.07593 -0.09714 D27 0.17813 -0.00443 -0.02788 -0.09433 -0.12157 0.05656 D28 -2.96779 -0.00499 -0.02913 -0.10868 -0.13641 -3.10419 D29 -3.11606 0.00278 0.02071 0.07052 0.09077 -3.02529 D30 0.02121 0.00222 0.01947 0.05617 0.07593 0.09714 D31 0.01211 -0.00125 -0.00049 -0.02517 -0.02431 -0.01220 D32 3.13863 -0.00088 0.00032 -0.00934 -0.00801 3.13062 D33 -3.12525 -0.00069 0.00071 -0.01096 -0.00922 -3.13447 D34 0.00128 -0.00033 0.00153 0.00487 0.00707 0.00834 Item Value Threshold Converged? Maximum Force 0.036338 0.000450 NO RMS Force 0.009876 0.000300 NO Maximum Displacement 0.268425 0.001800 NO RMS Displacement 0.075346 0.001200 NO Predicted change in Energy=-1.062774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094200 -0.061046 0.084822 2 6 0 -0.071515 0.052013 1.561079 3 6 0 0.999872 -0.007145 2.398686 4 6 0 2.298273 -0.164937 1.847523 5 6 0 2.536336 -0.332294 0.458336 6 6 0 1.484739 -0.277324 -0.404264 7 1 0 1.639484 -0.391670 -1.470229 8 1 0 3.544486 -0.483143 0.095389 9 17 0 3.624323 -0.065332 2.880863 10 1 0 0.872687 0.082269 3.469518 11 1 0 -1.072328 0.182209 1.954431 12 1 0 -0.548051 -0.872956 -0.287690 13 7 0 -0.561684 1.181487 -0.642753 14 8 0 -0.072873 1.480367 -1.707849 15 8 0 -1.414458 1.764276 -0.013605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489825 0.000000 3 C 2.485380 1.361234 0.000000 4 C 2.824154 2.396876 1.419339 0.000000 5 C 2.485380 2.857381 2.496278 1.419339 0.000000 6 C 1.489825 2.528431 2.857381 2.396876 1.361234 7 H 2.217070 3.509017 3.940237 3.390116 2.127729 8 H 3.476025 3.938288 3.465085 2.173540 1.082060 9 Cl 4.503292 3.926172 2.669012 1.684079 2.669012 10 H 3.476025 2.129454 1.082060 2.173540 3.465085 11 H 2.217070 1.083191 2.127729 3.390116 3.940237 12 H 1.100205 2.121462 3.219055 3.627945 3.219055 13 N 1.582225 2.524451 3.619621 4.024138 3.619621 14 O 2.370134 3.567364 4.497455 4.579304 3.845266 15 O 2.370134 2.686069 3.845266 4.579304 4.497455 6 7 8 9 10 6 C 0.000000 7 H 1.083191 0.000000 8 H 2.129454 2.467501 0.000000 9 Cl 3.926172 4.793546 2.817766 0.000000 10 H 3.938288 5.021325 4.340847 2.817766 0.000000 11 H 3.509017 4.405855 5.021325 4.793546 2.467501 12 H 2.121462 2.532853 4.128870 5.301009 4.128870 13 N 2.524451 2.829254 4.491823 5.611870 4.491823 14 O 2.686069 2.548167 4.493587 6.092185 5.445539 15 O 3.567364 4.012034 5.445539 6.092185 4.493587 11 12 13 14 15 11 H 0.000000 12 H 2.532853 0.000000 13 N 2.829254 2.084944 0.000000 14 O 4.012034 2.789404 1.209419 0.000000 15 O 2.548167 2.789404 1.209419 2.179659 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451996 1.305545 0.000000 2 6 0 -0.470745 0.517518 1.264216 3 6 0 -0.470745 -0.843621 1.248139 4 6 0 -0.437352 -1.518571 -0.000000 5 6 0 -0.470745 -0.843621 -1.248139 6 6 0 -0.470745 0.517518 -1.264216 7 1 0 -0.485611 1.057796 -2.202927 8 1 0 -0.477806 -1.409478 -2.170424 9 17 0 -0.265898 -3.193900 -0.000000 10 1 0 -0.477806 -1.409478 2.170424 11 1 0 -0.485611 1.057796 2.202927 12 1 0 -1.301219 2.005024 0.000000 13 7 0 0.759251 2.323541 0.000000 14 8 0 1.191721 2.620078 -1.089830 15 8 0 1.191721 2.620078 1.089830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9438974 0.6257073 0.5602505 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.0150997581 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.75D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999738 -0.000000 -0.000000 -0.022868 Ang= -2.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.615681380 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004561709 -0.008382700 0.005016892 2 6 0.002263938 -0.000615269 -0.004527813 3 6 -0.006724421 -0.002173724 -0.001815720 4 6 0.003949024 0.005195997 0.002256322 5 6 -0.003715352 -0.002810509 -0.005615777 6 6 -0.003882534 0.000685459 0.003234369 7 1 -0.000472108 0.002182073 -0.001796520 8 1 0.002106516 -0.000111624 0.000541849 9 17 0.003816368 -0.001867741 0.003334967 10 1 0.001011014 0.000120209 0.001925323 11 1 -0.001483531 0.002396112 -0.000519227 12 1 -0.000670102 -0.003371171 0.000034296 13 7 0.010130377 0.016279600 0.005293710 14 8 -0.002470514 -0.004392917 -0.007438286 15 8 -0.008420385 -0.003133794 0.000075615 ------------------------------------------------------------------- Cartesian Forces: Max 0.016279600 RMS 0.004586101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140211 RMS 0.002524515 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.25D-02 DEPred=-1.06D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 8.4853D-01 2.0000D+00 Trust test= 1.18D+00 RLast= 6.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00296 0.01099 0.01647 0.01793 Eigenvalues --- 0.02331 0.02956 0.02974 0.03060 0.03297 Eigenvalues --- 0.04485 0.06228 0.07035 0.15668 0.15997 Eigenvalues --- 0.16000 0.16012 0.17806 0.19537 0.21994 Eigenvalues --- 0.22760 0.24962 0.25000 0.25252 0.29507 Eigenvalues --- 0.32046 0.32551 0.33009 0.33218 0.33221 Eigenvalues --- 0.33231 0.33336 0.33993 0.52242 0.55362 Eigenvalues --- 0.56779 0.60731 1.18451 1.26134 RFO step: Lambda=-1.23631634D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03564. Iteration 1 RMS(Cart)= 0.08173823 RMS(Int)= 0.04078616 Iteration 2 RMS(Cart)= 0.03899413 RMS(Int)= 0.01560330 Iteration 3 RMS(Cart)= 0.00348326 RMS(Int)= 0.01517711 Iteration 4 RMS(Cart)= 0.00011027 RMS(Int)= 0.01517686 Iteration 5 RMS(Cart)= 0.00000916 RMS(Int)= 0.01517685 Iteration 6 RMS(Cart)= 0.00000075 RMS(Int)= 0.01517685 ClnCor: largest displacement from symmetrization is 9.16D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 -0.00427 0.00078 -0.01602 -0.01520 2.80017 R2 2.81536 -0.00427 0.00078 -0.01602 -0.01520 2.80017 R3 2.07909 0.00287 0.00047 0.00025 0.00072 2.07981 R4 2.98997 0.00814 -0.00239 0.06173 0.05934 3.04931 R5 2.57236 0.00040 -0.00047 0.00962 0.00916 2.58152 R6 2.04693 0.00147 0.00075 -0.00756 -0.00681 2.04012 R7 2.68216 0.00474 -0.00223 0.05439 0.05211 2.73427 R8 2.04480 0.00180 0.00088 -0.00788 -0.00700 2.03780 R9 2.68216 0.00474 -0.00223 0.05439 0.05211 2.73427 R10 3.18245 0.00494 0.00180 -0.01285 -0.01105 3.17140 R11 2.57236 0.00040 -0.00047 0.00962 0.00916 2.58152 R12 2.04480 0.00180 0.00088 -0.00788 -0.00700 2.03780 R13 2.04693 0.00147 0.00075 -0.00756 -0.00681 2.04012 R14 2.28547 0.00447 -0.00122 0.02731 0.02609 2.31156 R15 2.28547 0.00447 -0.00122 0.02731 0.02609 2.31156 A1 2.02654 0.00124 -0.00442 0.06804 0.06325 2.08979 A2 1.90347 -0.00037 -0.00063 0.00033 -0.00100 1.90247 A3 1.92832 -0.00048 0.00098 -0.02005 -0.01916 1.90916 A4 1.90347 -0.00037 -0.00063 0.00033 -0.00100 1.90247 A5 1.92832 -0.00048 0.00098 -0.02005 -0.01916 1.90916 A6 1.75366 0.00033 0.00434 -0.04434 -0.04038 1.71328 A7 2.11634 0.00108 0.00151 -0.02091 -0.01972 2.09661 A8 2.06205 -0.00154 -0.00063 0.00526 0.00479 2.06684 A9 2.10480 0.00046 -0.00088 0.01564 0.01492 2.11972 A10 2.07818 0.00030 0.00172 -0.02721 -0.02591 2.05227 A11 2.10929 0.00112 -0.00176 0.02909 0.02750 2.13679 A12 2.09556 -0.00142 0.00005 -0.00201 -0.00173 2.09382 A13 2.14912 -0.00399 -0.00301 0.03180 0.02847 2.17758 A14 2.06629 0.00203 0.00135 -0.01669 -0.01492 2.05137 A15 2.06629 0.00203 0.00135 -0.01669 -0.01492 2.05137 A16 2.07818 0.00030 0.00172 -0.02721 -0.02591 2.05227 A17 2.09556 -0.00142 0.00005 -0.00201 -0.00173 2.09382 A18 2.10929 0.00112 -0.00176 0.02909 0.02750 2.13679 A19 2.11634 0.00108 0.00151 -0.02091 -0.01972 2.09661 A20 2.06205 -0.00154 -0.00063 0.00526 0.00479 2.06684 A21 2.10480 0.00046 -0.00088 0.01564 0.01492 2.11972 A22 2.01695 -0.00045 -0.00036 0.02178 -0.04525 1.97170 A23 2.01695 -0.00045 -0.00036 0.02178 -0.04525 1.97170 A24 2.24469 0.00192 0.00080 0.02065 -0.06016 2.18453 D1 0.02783 -0.00099 0.00536 -0.07856 -0.07375 -0.04592 D2 -3.11257 -0.00096 0.00479 -0.07348 -0.06954 3.10107 D3 2.18596 -0.00088 0.00134 -0.02741 -0.02587 2.16009 D4 -0.95444 -0.00085 0.00077 -0.02233 -0.02167 -0.97611 D5 -2.18540 -0.00092 0.00672 -0.08950 -0.08268 -2.26808 D6 0.95738 -0.00089 0.00615 -0.08442 -0.07847 0.87891 D7 -0.02783 0.00099 -0.00536 0.07856 0.07375 0.04592 D8 3.11257 0.00096 -0.00479 0.07348 0.06954 -3.10107 D9 -2.18596 0.00088 -0.00134 0.02741 0.02587 -2.16009 D10 0.95444 0.00085 -0.00077 0.02233 0.02167 0.97611 D11 2.18540 0.00092 -0.00672 0.08950 0.08268 2.26808 D12 -0.95738 0.00089 -0.00615 0.08442 0.07847 -0.87891 D13 2.65718 0.00569 0.00069 0.35662 0.34246 2.99964 D14 -0.39045 -0.00481 -0.00502 -0.29793 -0.28892 -0.67936 D15 0.39045 0.00481 0.00502 0.29793 0.28892 0.67936 D16 -2.65718 -0.00569 -0.00069 -0.35662 -0.34246 -2.99964 D17 -1.61778 0.00525 0.00285 0.32727 0.31569 -1.30209 D18 1.61778 -0.00525 -0.00285 -0.32727 -0.31569 1.30209 D19 0.01220 0.00077 -0.00087 0.02544 0.02355 0.03575 D20 3.13447 0.00063 -0.00033 0.01758 0.01657 -3.13215 D21 -3.13062 0.00074 -0.00029 0.02023 0.01921 -3.11141 D22 -0.00834 0.00060 0.00025 0.01237 0.01222 0.00388 D23 -0.05656 -0.00029 -0.00433 0.03391 0.02915 -0.02741 D24 3.02529 0.00145 0.00323 0.00186 0.00531 3.03060 D25 3.10419 -0.00017 -0.00486 0.04135 0.03562 3.13981 D26 -0.09714 0.00156 0.00271 0.00930 0.01178 -0.08537 D27 0.05656 0.00029 0.00433 -0.03391 -0.02915 0.02741 D28 -3.10419 0.00017 0.00486 -0.04135 -0.03562 -3.13981 D29 -3.02529 -0.00145 -0.00323 -0.00186 -0.00531 -3.03060 D30 0.09714 -0.00156 -0.00271 -0.00930 -0.01178 0.08537 D31 -0.01220 -0.00077 0.00087 -0.02544 -0.02355 -0.03575 D32 3.13062 -0.00074 0.00029 -0.02023 -0.01921 3.11141 D33 -3.13447 -0.00063 0.00033 -0.01758 -0.01657 3.13215 D34 0.00834 -0.00060 -0.00025 -0.01237 -0.01222 -0.00388 Item Value Threshold Converged? Maximum Force 0.008140 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.331407 0.001800 NO RMS Displacement 0.112789 0.001200 NO Predicted change in Energy=-9.512658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155955 0.002044 0.123150 2 6 0 -0.054505 0.123509 1.584874 3 6 0 0.999472 -0.013524 2.443085 4 6 0 2.308680 -0.231740 1.866958 5 6 0 2.577700 -0.347512 0.449992 6 6 0 1.523093 -0.210346 -0.407424 7 1 0 1.657314 -0.257814 -1.477581 8 1 0 3.586015 -0.511876 0.104827 9 17 0 3.623961 -0.236736 2.909298 10 1 0 0.887174 0.059258 3.513107 11 1 0 -1.053579 0.315870 1.945919 12 1 0 -0.507192 -0.783239 -0.270370 13 7 0 -0.517454 1.265148 -0.621749 14 8 0 -0.248246 1.315433 -1.813922 15 8 0 -1.584896 1.598298 -0.125910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481784 0.000000 3 C 2.468575 1.366079 0.000000 4 C 2.780242 2.406328 1.446916 0.000000 5 C 2.468575 2.904878 2.564131 1.446916 0.000000 6 C 1.481784 2.563108 2.904878 2.406328 1.366079 7 H 2.209965 3.529074 3.982971 3.407476 2.137918 8 H 3.468395 3.980910 3.522217 2.194349 1.078358 9 Cl 4.454964 3.926192 2.674905 1.678232 2.674905 10 H 3.468395 2.146851 1.078358 2.194349 3.522217 11 H 2.209965 1.079585 2.137918 3.407476 3.982971 12 H 1.100586 2.114011 3.197707 3.577911 3.197707 13 N 1.613624 2.527221 3.650928 4.052328 3.650928 14 O 2.374998 3.606942 4.630879 4.741360 3.984553 15 O 2.374998 2.728348 3.984553 4.741360 4.630879 6 7 8 9 10 6 C 0.000000 7 H 1.079585 0.000000 8 H 2.146851 2.507678 0.000000 9 Cl 3.926192 4.807582 2.818191 0.000000 10 H 3.980910 5.059705 4.384782 2.818191 0.000000 11 H 3.529074 4.404362 5.059705 4.807582 2.507678 12 H 2.114011 2.533479 4.119315 5.241695 4.119315 13 N 2.527221 2.789530 4.530363 5.645818 4.530363 14 O 2.728348 2.493872 4.660710 6.301748 5.589668 15 O 3.606942 3.972920 5.589668 6.301748 4.660710 11 12 13 14 15 11 H 0.000000 12 H 2.533479 0.000000 13 N 2.789530 2.078331 0.000000 14 O 3.972920 2.618020 1.223224 0.000000 15 O 2.493872 2.618020 1.223224 2.171641 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406681 1.200643 0.000000 2 6 0 -0.377149 0.457386 1.281554 3 6 0 -0.377149 -0.908693 1.282066 4 6 0 -0.360855 -1.579221 -0.000000 5 6 0 -0.377149 -0.908693 -1.282066 6 6 0 -0.377149 0.457386 -1.281554 7 1 0 -0.361050 1.021027 -2.202181 8 1 0 -0.364769 -1.486629 -2.192391 9 17 0 -0.195995 -3.249336 -0.000000 10 1 0 -0.364769 -1.486629 2.192391 11 1 0 -0.361050 1.021027 2.202181 12 1 0 -1.271996 1.880731 0.000000 13 7 0 0.760486 2.314872 0.000000 14 8 0 0.899308 2.860765 -1.085821 15 8 0 0.899308 2.860765 1.085821 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1404329 0.6045658 0.5336060 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.0259631723 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.96D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999610 -0.000000 0.000000 -0.027913 Ang= -3.20 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.601761401 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005626742 0.009860930 0.002803106 2 6 0.016510255 -0.003738109 0.001537934 3 6 0.006496600 -0.004283706 -0.020292525 4 6 -0.004965886 0.006112317 -0.004956485 5 6 -0.018529665 0.001012401 0.011312342 6 6 0.004872885 -0.001275386 0.016234395 7 1 -0.000633014 0.001388399 -0.004130493 8 1 0.004174902 -0.000497639 -0.000248337 9 17 0.006346672 -0.002406942 0.005428939 10 1 0.000694226 0.000238949 0.004147297 11 1 -0.003883056 0.002076179 -0.000026118 12 1 -0.001317339 0.000114622 -0.001062341 13 7 -0.052873079 -0.043289203 -0.034613384 14 8 0.018710552 0.017349800 0.011969871 15 8 0.018769206 0.017337388 0.011895798 ------------------------------------------------------------------- Cartesian Forces: Max 0.052873079 RMS 0.014418293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022188848 RMS 0.006978578 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 1.39D-02 DEPred=-9.51D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.29D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01024 0.01656 0.01803 0.02308 Eigenvalues --- 0.02937 0.02972 0.03026 0.03052 0.04122 Eigenvalues --- 0.05798 0.07457 0.08321 0.15483 0.15994 Eigenvalues --- 0.15996 0.16000 0.18623 0.19986 0.21989 Eigenvalues --- 0.22845 0.24930 0.25000 0.25511 0.27445 Eigenvalues --- 0.31865 0.32147 0.32704 0.33165 0.33218 Eigenvalues --- 0.33221 0.33232 0.33398 0.52386 0.55951 Eigenvalues --- 0.56838 0.60770 1.17997 1.26134 RFO step: Lambda=-2.09085686D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.76911. Iteration 1 RMS(Cart)= 0.04827475 RMS(Int)= 0.01575425 Iteration 2 RMS(Cart)= 0.01487684 RMS(Int)= 0.00255910 Iteration 3 RMS(Cart)= 0.00044963 RMS(Int)= 0.00252364 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00252364 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80017 -0.00361 0.01169 -0.01521 -0.00351 2.79666 R2 2.80017 -0.00361 0.01169 -0.01521 -0.00351 2.79666 R3 2.07981 0.00109 -0.00055 0.00888 0.00833 2.08813 R4 3.04931 0.00465 -0.04564 0.03357 -0.01207 3.03724 R5 2.58152 -0.00369 -0.00704 0.00016 -0.00688 2.57463 R6 2.04012 0.00395 0.00524 0.00605 0.01129 2.05141 R7 2.73427 -0.01391 -0.04008 0.00814 -0.03195 2.70232 R8 2.03780 0.00406 0.00538 0.00707 0.01245 2.05025 R9 2.73427 -0.01391 -0.04008 0.00814 -0.03195 2.70232 R10 3.17140 0.00835 0.00850 0.01872 0.02722 3.19862 R11 2.58152 -0.00369 -0.00704 0.00016 -0.00688 2.57463 R12 2.03780 0.00406 0.00538 0.00707 0.01245 2.05025 R13 2.04012 0.00395 0.00524 0.00605 0.01129 2.05141 R14 2.31156 -0.00683 -0.02006 0.00490 -0.01516 2.29639 R15 2.31156 -0.00683 -0.02006 0.00490 -0.01516 2.29639 A1 2.08979 -0.01163 -0.04865 -0.00257 -0.05100 2.03880 A2 1.90247 0.00334 0.00077 -0.00014 0.00039 1.90285 A3 1.90916 0.00524 0.01473 0.00447 0.01954 1.92870 A4 1.90247 0.00334 0.00077 -0.00014 0.00039 1.90285 A5 1.90916 0.00524 0.01473 0.00447 0.01954 1.92870 A6 1.71328 -0.00401 0.03105 -0.00699 0.02423 1.73751 A7 2.09661 0.00356 0.01517 0.00427 0.01985 2.11646 A8 2.06684 -0.00316 -0.00368 -0.00997 -0.01387 2.05297 A9 2.11972 -0.00040 -0.01148 0.00567 -0.00600 2.11372 A10 2.05227 0.00606 0.01993 0.00400 0.02431 2.07658 A11 2.13679 -0.00188 -0.02115 0.00765 -0.01367 2.12313 A12 2.09382 -0.00418 0.00133 -0.01183 -0.01071 2.08311 A13 2.17758 -0.00761 -0.02189 -0.01696 -0.03899 2.13860 A14 2.05137 0.00388 0.01148 0.01029 0.02089 2.07226 A15 2.05137 0.00388 0.01148 0.01029 0.02089 2.07226 A16 2.05227 0.00606 0.01993 0.00400 0.02431 2.07658 A17 2.09382 -0.00418 0.00133 -0.01183 -0.01071 2.08311 A18 2.13679 -0.00188 -0.02115 0.00765 -0.01367 2.12313 A19 2.09661 0.00356 0.01517 0.00427 0.01985 2.11646 A20 2.06684 -0.00316 -0.00368 -0.00997 -0.01387 2.05297 A21 2.11972 -0.00040 -0.01148 0.00567 -0.00600 2.11372 A22 1.97170 0.01007 0.03480 0.00047 0.04745 2.01914 A23 1.97170 0.01007 0.03480 0.00047 0.04745 2.01914 A24 2.18453 0.00337 0.04627 0.00065 0.05910 2.24363 D1 -0.04592 0.00086 0.05672 -0.07254 -0.01526 -0.06118 D2 3.10107 0.00083 0.05349 -0.06662 -0.01216 3.08891 D3 2.16009 -0.00102 0.01990 -0.07507 -0.05528 2.10481 D4 -0.97611 -0.00105 0.01666 -0.06915 -0.05218 -1.02829 D5 -2.26808 -0.00168 0.06359 -0.08116 -0.01759 -2.28567 D6 0.87891 -0.00171 0.06036 -0.07524 -0.01449 0.86442 D7 0.04592 -0.00086 -0.05672 0.07254 0.01526 0.06118 D8 -3.10107 -0.00083 -0.05349 0.06662 0.01216 -3.08891 D9 -2.16009 0.00102 -0.01990 0.07507 0.05528 -2.10481 D10 0.97611 0.00105 -0.01666 0.06915 0.05218 1.02829 D11 2.26808 0.00168 -0.06359 0.08116 0.01759 2.28567 D12 -0.87891 0.00171 -0.06036 0.07524 0.01449 -0.86442 D13 2.99964 -0.02219 -0.26339 0.00055 -0.26218 2.73746 D14 -0.67936 0.01515 0.22221 0.00324 0.22568 -0.45368 D15 0.67936 -0.01515 -0.22221 -0.00324 -0.22568 0.45368 D16 -2.99964 0.02219 0.26339 -0.00055 0.26218 -2.73746 D17 -1.30209 -0.01867 -0.24280 -0.00134 -0.24393 -1.54602 D18 1.30209 0.01867 0.24280 0.00134 0.24393 1.54602 D19 0.03575 0.00022 -0.01811 0.03886 0.02221 0.05796 D20 -3.13215 0.00028 -0.01274 0.03088 0.01910 -3.11304 D21 -3.11141 0.00025 -0.01477 0.03270 0.01898 -3.09242 D22 0.00388 0.00031 -0.00940 0.02472 0.01588 0.01976 D23 -0.02741 -0.00072 -0.02242 -0.00478 -0.02654 -0.05395 D24 3.03060 0.00167 -0.00408 0.04832 0.04394 3.07454 D25 3.13981 -0.00081 -0.02739 0.00269 -0.02344 3.11637 D26 -0.08537 0.00158 -0.00906 0.05579 0.04704 -0.03833 D27 0.02741 0.00072 0.02242 0.00478 0.02654 0.05395 D28 -3.13981 0.00081 0.02739 -0.00269 0.02344 -3.11637 D29 -3.03060 -0.00167 0.00408 -0.04832 -0.04394 -3.07454 D30 0.08537 -0.00158 0.00906 -0.05579 -0.04704 0.03833 D31 -0.03575 -0.00022 0.01811 -0.03886 -0.02221 -0.05796 D32 3.11141 -0.00025 0.01477 -0.03270 -0.01898 3.09242 D33 3.13215 -0.00028 0.01274 -0.03088 -0.01910 3.11304 D34 -0.00388 -0.00031 0.00940 -0.02472 -0.01588 -0.01976 Item Value Threshold Converged? Maximum Force 0.022189 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.190603 0.001800 NO RMS Displacement 0.058282 0.001200 NO Predicted change in Energy=-2.472315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120731 -0.038417 0.102038 2 6 0 -0.049353 0.104139 1.565233 3 6 0 1.010553 -0.005275 2.414270 4 6 0 2.319150 -0.191263 1.868466 5 6 0 2.554136 -0.331931 0.464929 6 6 0 1.502441 -0.224255 -0.394479 7 1 0 1.648059 -0.279974 -1.468784 8 1 0 3.565988 -0.494399 0.108754 9 17 0 3.642844 -0.227775 2.922749 10 1 0 0.888881 0.072136 3.489587 11 1 0 -1.050958 0.291197 1.939718 12 1 0 -0.505557 -0.876513 -0.253445 13 7 0 -0.596100 1.175975 -0.669082 14 8 0 -0.174835 1.413967 -1.783804 15 8 0 -1.522489 1.699161 -0.081895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479929 0.000000 3 C 2.477761 1.362438 0.000000 4 C 2.824301 2.406038 1.430007 0.000000 5 C 2.477761 2.859891 2.507844 1.430007 0.000000 6 C 1.479929 2.521185 2.859891 2.406038 1.362438 7 H 2.204215 3.497715 3.944615 3.405212 2.136099 8 H 3.475308 3.943383 3.476334 2.177862 1.084944 9 Cl 4.516365 3.947827 2.690170 1.692634 2.690170 10 H 3.475308 2.141132 1.084944 2.177862 3.476334 11 H 2.204215 1.085561 2.136099 3.405212 3.944615 12 H 1.104993 2.115984 3.189725 3.598756 3.189725 13 N 1.607239 2.537701 3.672021 4.099655 3.672021 14 O 2.398578 3.598255 4.587289 4.704870 3.943633 15 O 2.398578 2.725299 3.943633 4.704870 4.587289 6 7 8 9 10 6 C 0.000000 7 H 1.085561 0.000000 8 H 2.141132 2.492600 0.000000 9 Cl 3.947827 4.823635 2.827643 0.000000 10 H 3.943383 5.028497 4.349471 2.827643 0.000000 11 H 3.497715 4.385067 5.028497 4.823635 2.492600 12 H 2.115984 2.543811 4.105445 5.264817 4.105445 13 N 2.537701 2.792053 4.551720 5.730655 4.551720 14 O 2.725299 2.508310 4.606234 6.278665 5.544425 15 O 3.598255 3.986579 5.544425 6.278665 4.606234 11 12 13 14 15 11 H 0.000000 12 H 2.543811 0.000000 13 N 2.792053 2.096106 0.000000 14 O 3.986579 2.774469 1.215199 0.000000 15 O 2.508310 2.774469 1.215199 2.189521 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437817 1.252148 -0.000000 2 6 0 -0.397299 0.477904 1.260593 3 6 0 -0.397299 -0.884517 1.253922 4 6 0 -0.364870 -1.571211 0.000000 5 6 0 -0.397299 -0.884517 -1.253922 6 6 0 -0.397299 0.477904 -1.260593 7 1 0 -0.375696 1.034197 -2.192534 8 1 0 -0.394078 -1.458272 -2.174736 9 17 0 -0.265597 -3.260932 0.000000 10 1 0 -0.394078 -1.458272 2.174736 11 1 0 -0.375696 1.034197 2.192534 12 1 0 -1.337568 1.893598 -0.000000 13 7 0 0.699425 2.387885 -0.000000 14 8 0 1.052975 2.779308 -1.094760 15 8 0 1.052975 2.779308 1.094760 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1118077 0.6015992 0.5350615 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.8730651736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.71D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999888 0.000000 0.000000 -0.014962 Ang= -1.71 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999916 0.000000 0.000000 0.012961 Ang= 1.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.618181304 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001474952 0.002371552 0.000770531 2 6 0.000812218 -0.000638328 -0.000009772 3 6 0.002090101 -0.000402092 -0.002241016 4 6 -0.001067382 -0.001662068 -0.000566688 5 6 -0.001702339 0.000400471 0.002548336 6 6 0.000085111 -0.000484456 0.000908468 7 1 0.000169958 0.000457001 -0.000052768 8 1 -0.000165076 0.000672470 -0.000053202 9 17 -0.001087646 -0.000170835 -0.000832623 10 1 0.000016918 0.000633956 -0.000283037 11 1 0.000063969 0.000479431 0.000081082 12 1 0.000230645 -0.000588110 0.000281187 13 7 -0.006584167 0.007121129 -0.006406968 14 8 -0.000154626 -0.003463159 0.006699154 15 8 0.005817365 -0.004726963 -0.000842683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121129 RMS 0.002523612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006877050 RMS 0.001491084 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -2.50D-03 DEPred=-2.47D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 7.1352D-01 1.1666D+00 Trust test= 1.01D+00 RLast= 3.89D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00889 0.01656 0.01800 0.02327 Eigenvalues --- 0.02955 0.02973 0.02990 0.03087 0.04330 Eigenvalues --- 0.05756 0.07129 0.07999 0.15667 0.15992 Eigenvalues --- 0.15997 0.15999 0.18033 0.20214 0.21968 Eigenvalues --- 0.22811 0.24998 0.25000 0.25146 0.27840 Eigenvalues --- 0.31909 0.32362 0.32698 0.33155 0.33218 Eigenvalues --- 0.33221 0.33236 0.33345 0.52238 0.56433 Eigenvalues --- 0.57995 0.60724 1.21827 1.26134 RFO step: Lambda=-6.54579007D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03341. Iteration 1 RMS(Cart)= 0.03565488 RMS(Int)= 0.00041369 Iteration 2 RMS(Cart)= 0.00067613 RMS(Int)= 0.00007985 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007985 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79666 -0.00101 -0.00062 -0.00377 -0.00444 2.79222 R2 2.79666 -0.00101 -0.00062 -0.00377 -0.00444 2.79222 R3 2.08813 0.00022 0.00030 0.00131 0.00161 2.08974 R4 3.03724 -0.00013 0.00158 0.00146 0.00304 3.04028 R5 2.57463 -0.00117 0.00008 -0.00214 -0.00207 2.57257 R6 2.05141 0.00005 0.00015 0.00057 0.00071 2.05213 R7 2.70232 -0.00307 0.00067 -0.00469 -0.00397 2.69835 R8 2.05025 -0.00024 0.00018 -0.00021 -0.00002 2.05022 R9 2.70232 -0.00307 0.00067 -0.00469 -0.00397 2.69835 R10 3.19862 -0.00137 0.00054 -0.00300 -0.00246 3.19615 R11 2.57463 -0.00117 0.00008 -0.00214 -0.00207 2.57257 R12 2.05025 -0.00024 0.00018 -0.00021 -0.00002 2.05022 R13 2.05141 0.00005 0.00015 0.00057 0.00071 2.05213 R14 2.29639 -0.00688 0.00036 -0.00560 -0.00524 2.29115 R15 2.29639 -0.00688 0.00036 -0.00560 -0.00524 2.29115 A1 2.03880 -0.00063 0.00041 0.00027 0.00037 2.03916 A2 1.90285 0.00003 -0.00002 -0.00535 -0.00529 1.89756 A3 1.92870 0.00056 0.00001 0.00819 0.00822 1.93693 A4 1.90285 0.00003 -0.00002 -0.00535 -0.00529 1.89756 A5 1.92870 0.00056 0.00001 0.00819 0.00822 1.93693 A6 1.73751 -0.00054 -0.00054 -0.00774 -0.00828 1.72923 A7 2.11646 -0.00022 0.00000 -0.00197 -0.00221 2.11425 A8 2.05297 0.00022 -0.00030 0.00144 0.00125 2.05422 A9 2.11372 -0.00000 0.00030 0.00047 0.00088 2.11460 A10 2.07658 0.00056 -0.00005 0.00194 0.00174 2.07832 A11 2.12313 -0.00037 0.00046 -0.00143 -0.00090 2.12223 A12 2.08311 -0.00018 -0.00042 -0.00060 -0.00095 2.08216 A13 2.13860 -0.00001 -0.00035 -0.00119 -0.00171 2.13689 A14 2.07226 0.00000 0.00020 0.00047 0.00065 2.07290 A15 2.07226 0.00000 0.00020 0.00047 0.00065 2.07290 A16 2.07658 0.00056 -0.00005 0.00194 0.00174 2.07832 A17 2.08311 -0.00018 -0.00042 -0.00060 -0.00095 2.08216 A18 2.12313 -0.00037 0.00046 -0.00143 -0.00090 2.12223 A19 2.11646 -0.00022 0.00000 -0.00197 -0.00221 2.11425 A20 2.05297 0.00022 -0.00030 0.00144 0.00125 2.05422 A21 2.11372 -0.00000 0.00030 0.00047 0.00088 2.11460 A22 2.01914 -0.00236 0.00007 -0.01013 -0.01020 2.00894 A23 2.01914 -0.00236 0.00007 -0.01013 -0.01020 2.00894 A24 2.24363 0.00473 -0.00004 0.01996 0.01978 2.26341 D1 -0.06118 -0.00010 -0.00297 -0.04020 -0.04317 -0.10434 D2 3.08891 -0.00006 -0.00273 -0.03272 -0.03546 3.05345 D3 2.10481 -0.00053 -0.00271 -0.05174 -0.05446 2.05035 D4 -1.02829 -0.00048 -0.00247 -0.04426 -0.04676 -1.07505 D5 -2.28567 -0.00087 -0.00335 -0.05955 -0.06290 -2.34857 D6 0.86442 -0.00083 -0.00311 -0.05207 -0.05520 0.80922 D7 0.06118 0.00010 0.00297 0.04020 0.04317 0.10434 D8 -3.08891 0.00006 0.00273 0.03272 0.03546 -3.05345 D9 -2.10481 0.00053 0.00271 0.05174 0.05446 -2.05035 D10 1.02829 0.00048 0.00247 0.04426 0.04676 1.07505 D11 2.28567 0.00087 0.00335 0.05955 0.06290 2.34857 D12 -0.86442 0.00083 0.00311 0.05207 0.05520 -0.80922 D13 2.73746 -0.00008 0.00268 0.00953 0.01217 2.74963 D14 -0.45368 0.00015 -0.00211 0.00423 0.00208 -0.45161 D15 0.45368 -0.00015 0.00211 -0.00423 -0.00208 0.45161 D16 -2.73746 0.00008 -0.00268 -0.00953 -0.01217 -2.74963 D17 -1.54602 -0.00011 0.00240 0.00265 0.00505 -1.54097 D18 1.54602 0.00011 -0.00240 -0.00265 -0.00505 1.54097 D19 0.05796 -0.00022 0.00153 0.00803 0.00950 0.06746 D20 -3.11304 -0.00019 0.00119 0.00430 0.00545 -3.10759 D21 -3.09242 -0.00026 0.00128 0.00029 0.00153 -3.09089 D22 0.01976 -0.00023 0.00094 -0.00344 -0.00252 0.01724 D23 -0.05395 0.00061 0.00009 0.02712 0.02718 -0.02677 D24 3.07454 0.00015 0.00165 0.00452 0.00617 3.08071 D25 3.11637 0.00058 0.00041 0.03078 0.03114 -3.13568 D26 -0.03833 0.00013 0.00196 0.00818 0.01013 -0.02820 D27 0.05395 -0.00061 -0.00009 -0.02712 -0.02718 0.02677 D28 -3.11637 -0.00058 -0.00041 -0.03078 -0.03114 3.13568 D29 -3.07454 -0.00015 -0.00165 -0.00452 -0.00617 -3.08071 D30 0.03833 -0.00013 -0.00196 -0.00818 -0.01013 0.02820 D31 -0.05796 0.00022 -0.00153 -0.00803 -0.00950 -0.06746 D32 3.09242 0.00026 -0.00128 -0.00029 -0.00153 3.09089 D33 3.11304 0.00019 -0.00119 -0.00430 -0.00545 3.10759 D34 -0.01976 0.00023 -0.00094 0.00344 0.00252 -0.01724 Item Value Threshold Converged? Maximum Force 0.006877 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.145291 0.001800 NO RMS Displacement 0.035596 0.001200 NO Predicted change in Energy=-3.381445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130810 -0.018679 0.106712 2 6 0 -0.038173 0.134886 1.566543 3 6 0 1.016599 -0.004578 2.415814 4 6 0 2.319785 -0.221666 1.874064 5 6 0 2.557190 -0.330601 0.470252 6 6 0 1.511334 -0.193024 -0.390280 7 1 0 1.660710 -0.223051 -1.465477 8 1 0 3.569385 -0.490136 0.113764 9 17 0 3.637355 -0.304660 2.931287 10 1 0 0.895181 0.075785 3.490930 11 1 0 -1.035600 0.347547 1.939607 12 1 0 -0.479667 -0.875867 -0.233052 13 7 0 -0.622696 1.160234 -0.687505 14 8 0 -0.208900 1.372349 -1.807218 15 8 0 -1.559821 1.658234 -0.101183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477581 0.000000 3 C 2.473212 1.361343 0.000000 4 C 2.820700 2.404509 1.427906 0.000000 5 C 2.473212 2.855598 2.502983 1.427906 0.000000 6 C 1.477581 2.517470 2.855598 2.404509 1.361343 7 H 2.203212 3.493919 3.940435 3.403956 2.135951 8 H 3.470752 3.938996 3.471587 2.175369 1.084930 9 Cl 4.511748 3.945280 2.687773 1.691330 2.687773 10 H 3.470752 2.139605 1.084930 2.175369 3.471587 11 H 2.203212 1.085939 2.135951 3.403956 3.940435 12 H 1.105845 2.110707 3.164562 3.564386 3.164562 13 N 1.608846 2.544354 3.697927 4.138777 3.697927 14 O 2.390291 3.597600 4.607795 4.742043 3.967135 15 O 2.390291 2.723474 3.967135 4.742043 4.607795 6 7 8 9 10 6 C 0.000000 7 H 1.085939 0.000000 8 H 2.139605 2.491661 0.000000 9 Cl 3.945280 4.821339 2.824439 0.000000 10 H 3.938996 5.024073 4.344753 2.824439 0.000000 11 H 3.493919 4.380671 5.024073 4.821339 2.491661 12 H 2.110707 2.554654 4.082143 5.223906 4.082143 13 N 2.544354 2.780767 4.575948 5.778374 4.575948 14 O 2.723474 2.481438 4.629736 6.329255 5.565110 15 O 3.597600 3.971442 5.565110 6.329255 4.629736 11 12 13 14 15 11 H 0.000000 12 H 2.554654 0.000000 13 N 2.780767 2.091098 0.000000 14 O 3.971442 2.757859 1.212427 0.000000 15 O 2.481438 2.757859 1.212427 2.194828 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423873 1.228939 -0.000000 2 6 0 -0.354885 0.458178 1.258735 3 6 0 -0.354885 -0.903145 1.251491 4 6 0 -0.338802 -1.590478 0.000000 5 6 0 -0.354885 -0.903145 -1.251491 6 6 0 -0.354885 0.458178 -1.258735 7 1 0 -0.319753 1.015090 -2.190335 8 1 0 -0.335873 -1.476454 -2.172377 9 17 0 -0.248700 -3.279407 0.000000 10 1 0 -0.335873 -1.476454 2.172377 11 1 0 -0.319753 1.015090 2.190335 12 1 0 -1.354626 1.826092 -0.000000 13 7 0 0.647665 2.429020 -0.000000 14 8 0 0.965838 2.834515 -1.097414 15 8 0 0.965838 2.834515 1.097414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2048353 0.5957995 0.5279809 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.7643365781 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.60D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999958 0.000000 0.000000 -0.009140 Ang= -1.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618616533 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000889720 0.002868802 0.000223791 2 6 -0.000657415 -0.000863010 -0.000109355 3 6 0.001977725 -0.000530589 -0.000348944 4 6 -0.000825803 0.000126562 -0.000675119 5 6 0.000060267 -0.000124813 0.002072552 6 6 -0.000402316 -0.000916995 -0.000431512 7 1 0.000053943 0.000191640 0.000200937 8 1 -0.000163665 0.000435210 -0.000101240 9 17 -0.000304835 -0.000500781 -0.000157466 10 1 -0.000066748 0.000414700 -0.000223633 11 1 0.000236067 0.000153098 -0.000029062 12 1 0.000276227 -0.000707570 0.000337299 13 7 -0.002698878 -0.000342512 -0.002079707 14 8 -0.001409095 0.000368343 0.003466760 15 8 0.003034807 -0.000572084 -0.002145302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466760 RMS 0.001182376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618147 RMS 0.000740188 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 DE= -4.35D-04 DEPred=-3.38D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.2000D+00 5.6845D-01 Trust test= 1.29D+00 RLast= 1.89D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00569 0.01656 0.01800 0.02329 Eigenvalues --- 0.02809 0.02961 0.02973 0.03130 0.04115 Eigenvalues --- 0.05954 0.07119 0.08429 0.15642 0.15990 Eigenvalues --- 0.15996 0.15997 0.18174 0.20199 0.21959 Eigenvalues --- 0.22782 0.24987 0.25000 0.27197 0.31410 Eigenvalues --- 0.31935 0.32280 0.33121 0.33204 0.33218 Eigenvalues --- 0.33221 0.33337 0.33820 0.52215 0.55570 Eigenvalues --- 0.57411 0.60725 1.14072 1.26134 RFO step: Lambda=-2.28457570D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.46454. Iteration 1 RMS(Cart)= 0.03752250 RMS(Int)= 0.00050128 Iteration 2 RMS(Cart)= 0.00076294 RMS(Int)= 0.00007858 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007858 ClnCor: largest displacement from symmetrization is 2.30D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79222 -0.00013 -0.00206 -0.00125 -0.00330 2.78893 R2 2.79222 -0.00013 -0.00206 -0.00125 -0.00330 2.78893 R3 2.08974 0.00029 0.00075 0.00204 0.00278 2.09253 R4 3.04028 0.00048 0.00141 0.00457 0.00598 3.04626 R5 2.57257 0.00045 -0.00096 0.00156 0.00060 2.57317 R6 2.05213 -0.00020 0.00033 -0.00056 -0.00023 2.05190 R7 2.69835 -0.00156 -0.00184 -0.00172 -0.00357 2.69478 R8 2.05022 -0.00018 -0.00001 -0.00026 -0.00027 2.04995 R9 2.69835 -0.00156 -0.00184 -0.00172 -0.00357 2.69478 R10 3.19615 -0.00031 -0.00114 0.00047 -0.00068 3.19547 R11 2.57257 0.00045 -0.00096 0.00156 0.00060 2.57317 R12 2.05022 -0.00018 -0.00001 -0.00026 -0.00027 2.04995 R13 2.05213 -0.00020 0.00033 -0.00056 -0.00023 2.05190 R14 2.29115 -0.00362 -0.00243 -0.00304 -0.00547 2.28568 R15 2.29115 -0.00362 -0.00243 -0.00304 -0.00547 2.28568 A1 2.03916 -0.00051 0.00017 0.00050 0.00023 2.03939 A2 1.89756 -0.00016 -0.00246 -0.01001 -0.01246 1.88510 A3 1.93693 0.00052 0.00382 0.00968 0.01337 1.95030 A4 1.89756 -0.00016 -0.00246 -0.01001 -0.01246 1.88510 A5 1.93693 0.00052 0.00382 0.00968 0.01337 1.95030 A6 1.72923 -0.00021 -0.00385 -0.00144 -0.00515 1.72408 A7 2.11425 -0.00006 -0.00103 -0.00132 -0.00249 2.11176 A8 2.05422 0.00010 0.00058 0.00074 0.00138 2.05559 A9 2.11460 -0.00003 0.00041 0.00053 0.00100 2.11560 A10 2.07832 0.00031 0.00081 0.00091 0.00156 2.07988 A11 2.12223 -0.00031 -0.00042 -0.00134 -0.00169 2.12054 A12 2.08216 0.00000 -0.00044 0.00043 0.00006 2.08222 A13 2.13689 0.00005 -0.00080 -0.00065 -0.00164 2.13525 A14 2.07290 -0.00002 0.00030 0.00047 0.00082 2.07372 A15 2.07290 -0.00002 0.00030 0.00047 0.00082 2.07372 A16 2.07832 0.00031 0.00081 0.00091 0.00156 2.07988 A17 2.08216 0.00000 -0.00044 0.00043 0.00006 2.08222 A18 2.12223 -0.00031 -0.00042 -0.00134 -0.00169 2.12054 A19 2.11425 -0.00006 -0.00103 -0.00132 -0.00249 2.11176 A20 2.05422 0.00010 0.00058 0.00074 0.00138 2.05559 A21 2.11460 -0.00003 0.00041 0.00053 0.00100 2.11560 A22 2.00894 0.00066 -0.00474 0.00471 -0.00004 2.00889 A23 2.00894 0.00066 -0.00474 0.00471 -0.00004 2.00889 A24 2.26341 -0.00125 0.00919 -0.00890 0.00027 2.26368 D1 -0.10434 0.00027 -0.02005 -0.01271 -0.03278 -0.13713 D2 3.05345 0.00027 -0.01647 -0.00978 -0.02628 3.02717 D3 2.05035 -0.00045 -0.02530 -0.03410 -0.05936 1.99099 D4 -1.07505 -0.00045 -0.02172 -0.03117 -0.05286 -1.12790 D5 -2.34857 -0.00052 -0.02922 -0.03627 -0.06551 -2.41408 D6 0.80922 -0.00052 -0.02564 -0.03334 -0.05901 0.75021 D7 0.10434 -0.00027 0.02005 0.01271 0.03278 0.13713 D8 -3.05345 -0.00027 0.01647 0.00978 0.02628 -3.02717 D9 -2.05035 0.00045 0.02530 0.03410 0.05936 -1.99099 D10 1.07505 0.00045 0.02172 0.03117 0.05286 1.12790 D11 2.34857 0.00052 0.02922 0.03627 0.06551 2.41408 D12 -0.80922 0.00052 0.02564 0.03334 0.05901 -0.75021 D13 2.74963 -0.00034 0.00565 0.00478 0.01052 2.76015 D14 -0.45161 0.00054 0.00096 0.01245 0.01349 -0.43811 D15 0.45161 -0.00054 -0.00096 -0.01245 -0.01349 0.43811 D16 -2.74963 0.00034 -0.00565 -0.00478 -0.01052 -2.76015 D17 -1.54097 -0.00044 0.00234 -0.00383 -0.00149 -1.54246 D18 1.54097 0.00044 -0.00234 0.00383 0.00149 1.54246 D19 0.06746 -0.00020 0.00441 0.00220 0.00658 0.07404 D20 -3.10759 -0.00014 0.00253 0.00180 0.00431 -3.10328 D21 -3.09089 -0.00020 0.00071 -0.00084 -0.00015 -3.09104 D22 0.01724 -0.00013 -0.00117 -0.00123 -0.00241 0.01483 D23 -0.02677 0.00017 0.01263 0.00918 0.02179 -0.00498 D24 3.08071 0.00039 0.00287 0.01894 0.02181 3.10252 D25 -3.13568 0.00012 0.01446 0.00960 0.02404 -3.11164 D26 -0.02820 0.00034 0.00471 0.01936 0.02406 -0.00414 D27 0.02677 -0.00017 -0.01263 -0.00918 -0.02179 0.00498 D28 3.13568 -0.00012 -0.01446 -0.00960 -0.02404 3.11164 D29 -3.08071 -0.00039 -0.00287 -0.01894 -0.02181 -3.10252 D30 0.02820 -0.00034 -0.00471 -0.01936 -0.02406 0.00414 D31 -0.06746 0.00020 -0.00441 -0.00220 -0.00658 -0.07404 D32 3.09089 0.00020 -0.00071 0.00084 0.00015 3.09104 D33 3.10759 0.00014 -0.00253 -0.00180 -0.00431 3.10328 D34 -0.01724 0.00013 0.00117 0.00123 0.00241 -0.01483 Item Value Threshold Converged? Maximum Force 0.003618 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.168134 0.001800 NO RMS Displacement 0.037448 0.001200 NO Predicted change in Energy=-1.690675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142048 0.005559 0.111549 2 6 0 -0.026354 0.165088 1.569041 3 6 0 1.024530 -0.001582 2.418739 4 6 0 2.322178 -0.245001 1.879868 5 6 0 2.562391 -0.327027 0.476624 6 6 0 1.521431 -0.162457 -0.385607 7 1 0 1.674243 -0.171944 -1.460578 8 1 0 3.574296 -0.486276 0.119620 9 17 0 3.630519 -0.393633 2.940783 10 1 0 0.902594 0.079115 3.493627 11 1 0 -1.019439 0.398098 1.941186 12 1 0 -0.446340 -0.876941 -0.206482 13 7 0 -0.654476 1.141342 -0.709504 14 8 0 -0.253174 1.338607 -1.833340 15 8 0 -1.600955 1.623827 -0.131271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475836 0.000000 3 C 2.470213 1.361662 0.000000 4 C 2.818279 2.404244 1.426017 0.000000 5 C 2.470213 2.852569 2.498548 1.426017 0.000000 6 C 1.475836 2.514672 2.852569 2.404244 1.361662 7 H 2.202433 3.490588 3.937035 3.403489 2.136729 8 H 3.467318 3.935706 3.467302 2.173589 1.084788 9 Cl 4.509251 3.945449 2.686524 1.690973 2.686524 10 H 3.467318 2.138778 1.084788 2.173589 3.467302 11 H 2.202433 1.085819 2.136729 3.403489 3.937035 12 H 1.107317 2.101117 3.133927 3.523762 3.133927 13 N 1.612012 2.557220 3.729778 4.181778 3.729778 14 O 2.390776 3.606215 4.637759 4.788336 4.004707 15 O 2.390776 2.738310 4.004707 4.788336 4.637759 6 7 8 9 10 6 C 0.000000 7 H 1.085819 0.000000 8 H 2.138778 2.491191 0.000000 9 Cl 3.945449 4.821632 2.823243 0.000000 10 H 3.935706 5.020221 4.340689 2.823243 0.000000 11 H 3.490588 4.376398 5.020221 4.821632 2.491191 12 H 2.101117 2.562547 4.052712 5.172972 4.052712 13 N 2.557220 2.777007 4.606420 5.834546 4.606420 14 O 2.738310 2.477025 4.668381 6.393432 5.594524 15 O 3.606215 3.964690 5.594524 6.393432 4.668381 11 12 13 14 15 11 H 0.000000 12 H 2.562547 0.000000 13 N 2.777007 2.090411 0.000000 14 O 3.964690 2.755473 1.209531 0.000000 15 O 2.477025 2.755473 1.209531 2.189726 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401199 1.205870 -0.000000 2 6 0 -0.310645 0.438408 1.257336 3 6 0 -0.310645 -0.923230 1.249274 4 6 0 -0.307655 -1.610857 -0.000000 5 6 0 -0.310645 -0.923230 -1.249274 6 6 0 -0.310645 0.438408 -1.257336 7 1 0 -0.265945 0.995631 -2.188199 8 1 0 -0.279825 -1.495457 -2.170345 9 17 0 -0.249803 -3.300840 -0.000000 10 1 0 -0.279825 -1.495457 2.170345 11 1 0 -0.265945 0.995631 2.188199 12 1 0 -1.365369 1.750413 -0.000000 13 7 0 0.596554 2.471994 0.000000 14 8 0 0.889767 2.894209 -1.094863 15 8 0 0.889767 2.894209 1.094863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3060807 0.5876322 0.5194327 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.0863921699 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.54D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.000000 0.000000 -0.007372 Ang= -0.84 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618796765 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000499218 0.002075736 -0.000743141 2 6 -0.000916729 0.000050218 -0.000091640 3 6 0.001044565 -0.000122833 0.000381250 4 6 -0.000570153 0.000058950 -0.000461353 5 6 0.000598220 -0.000028377 0.000944925 6 6 -0.000301772 -0.000079921 -0.000868250 7 1 -0.000037252 -0.000085901 0.000011762 8 1 -0.000082379 0.000126730 -0.000131374 9 17 0.000115971 -0.000221680 0.000128979 10 1 -0.000125348 0.000135823 -0.000077111 11 1 -0.000011546 -0.000091341 -0.000020701 12 1 0.000093032 -0.000451015 0.000149245 13 7 0.000532428 -0.002600195 0.000857323 14 8 0.000446663 0.000539329 -0.000502889 15 8 -0.000286481 0.000694478 0.000422976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600195 RMS 0.000658870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700766 RMS 0.000297091 Search for a local minimum. Step number 7 out of a maximum of 83 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 5 6 7 DE= -1.80D-04 DEPred=-1.69D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2000D+00 5.8121D-01 Trust test= 1.07D+00 RLast= 1.94D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00544 0.01656 0.01810 0.02332 Eigenvalues --- 0.02702 0.02962 0.02973 0.03143 0.03963 Eigenvalues --- 0.05971 0.07071 0.08273 0.15508 0.15988 Eigenvalues --- 0.15995 0.16005 0.18406 0.20471 0.21951 Eigenvalues --- 0.22762 0.24987 0.25000 0.27950 0.31340 Eigenvalues --- 0.32002 0.32499 0.33131 0.33212 0.33218 Eigenvalues --- 0.33221 0.33327 0.33787 0.52189 0.55849 Eigenvalues --- 0.57819 0.60723 1.18987 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.62052935D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18039 -0.18039 Iteration 1 RMS(Cart)= 0.00651972 RMS(Int)= 0.00002817 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 ClnCor: largest displacement from symmetrization is 4.03D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78893 0.00013 -0.00059 0.00045 -0.00014 2.78879 R2 2.78893 0.00013 -0.00059 0.00045 -0.00014 2.78879 R3 2.09253 0.00027 0.00050 0.00080 0.00131 2.09383 R4 3.04626 -0.00170 0.00108 -0.00687 -0.00579 3.04047 R5 2.57317 0.00063 0.00011 0.00097 0.00108 2.57425 R6 2.05190 -0.00002 -0.00004 0.00005 0.00001 2.05191 R7 2.69478 -0.00023 -0.00064 -0.00046 -0.00111 2.69367 R8 2.04995 -0.00005 -0.00005 -0.00009 -0.00014 2.04981 R9 2.69478 -0.00023 -0.00064 -0.00046 -0.00111 2.69367 R10 3.19547 0.00019 -0.00012 0.00072 0.00059 3.19607 R11 2.57317 0.00063 0.00011 0.00097 0.00108 2.57425 R12 2.04995 -0.00005 -0.00005 -0.00009 -0.00014 2.04981 R13 2.05190 -0.00002 -0.00004 0.00005 0.00001 2.05191 R14 2.28568 0.00070 -0.00099 0.00079 -0.00020 2.28548 R15 2.28568 0.00070 -0.00099 0.00079 -0.00020 2.28548 A1 2.03939 0.00023 0.00004 0.00112 0.00110 2.04049 A2 1.88510 -0.00016 -0.00225 -0.00146 -0.00372 1.88138 A3 1.95030 -0.00008 0.00241 -0.00075 0.00163 1.95193 A4 1.88510 -0.00016 -0.00225 -0.00146 -0.00372 1.88138 A5 1.95030 -0.00008 0.00241 -0.00075 0.00163 1.95193 A6 1.72408 0.00022 -0.00093 0.00359 0.00269 1.72677 A7 2.11176 -0.00024 -0.00045 -0.00099 -0.00145 2.11031 A8 2.05559 0.00010 0.00025 0.00028 0.00053 2.05612 A9 2.11560 0.00014 0.00018 0.00066 0.00084 2.11644 A10 2.07988 0.00001 0.00028 0.00004 0.00030 2.08018 A11 2.12054 -0.00016 -0.00030 -0.00094 -0.00124 2.11930 A12 2.08222 0.00015 0.00001 0.00096 0.00098 2.08320 A13 2.13525 0.00023 -0.00030 0.00078 0.00046 2.13572 A14 2.07372 -0.00011 0.00015 -0.00036 -0.00020 2.07352 A15 2.07372 -0.00011 0.00015 -0.00036 -0.00020 2.07352 A16 2.07988 0.00001 0.00028 0.00004 0.00030 2.08018 A17 2.08222 0.00015 0.00001 0.00096 0.00098 2.08320 A18 2.12054 -0.00016 -0.00030 -0.00094 -0.00124 2.11930 A19 2.11176 -0.00024 -0.00045 -0.00099 -0.00145 2.11031 A20 2.05559 0.00010 0.00025 0.00028 0.00053 2.05612 A21 2.11560 0.00014 0.00018 0.00066 0.00084 2.11644 A22 2.00889 0.00011 -0.00001 -0.00019 -0.00021 2.00868 A23 2.00889 0.00011 -0.00001 -0.00019 -0.00021 2.00868 A24 2.26368 -0.00018 0.00005 0.00088 0.00091 2.26460 D1 -0.13713 0.00003 -0.00591 -0.00009 -0.00601 -0.14313 D2 3.02717 0.00007 -0.00474 0.00259 -0.00215 3.02501 D3 1.99099 -0.00015 -0.01071 -0.00240 -0.01310 1.97789 D4 -1.12790 -0.00011 -0.00954 0.00028 -0.00925 -1.13715 D5 -2.41408 -0.00000 -0.01182 0.00070 -0.01112 -2.42521 D6 0.75021 0.00004 -0.01065 0.00338 -0.00727 0.74294 D7 0.13713 -0.00003 0.00591 0.00009 0.00601 0.14313 D8 -3.02717 -0.00007 0.00474 -0.00259 0.00215 -3.02501 D9 -1.99099 0.00015 0.01071 0.00240 0.01310 -1.97789 D10 1.12790 0.00011 0.00954 -0.00028 0.00925 1.13715 D11 2.41408 0.00000 0.01182 -0.00070 0.01112 2.42521 D12 -0.75021 -0.00004 0.01065 -0.00338 0.00727 -0.74294 D13 2.76015 -0.00024 0.00190 -0.00403 -0.00212 2.75803 D14 -0.43811 0.00043 0.00243 0.00424 0.00669 -0.43142 D15 0.43811 -0.00043 -0.00243 -0.00424 -0.00669 0.43142 D16 -2.76015 0.00024 -0.00190 0.00403 0.00212 -2.75803 D17 -1.54246 -0.00034 -0.00027 -0.00414 -0.00441 -1.54687 D18 1.54246 0.00034 0.00027 0.00414 0.00441 1.54687 D19 0.07404 -0.00007 0.00119 -0.00083 0.00036 0.07440 D20 -3.10328 -0.00001 0.00078 0.00091 0.00169 -3.10159 D21 -3.09104 -0.00011 -0.00003 -0.00361 -0.00364 -3.09467 D22 0.01483 -0.00005 -0.00043 -0.00187 -0.00231 0.01252 D23 -0.00498 0.00008 0.00393 0.00167 0.00560 0.00062 D24 3.10252 0.00017 0.00393 0.00396 0.00790 3.11042 D25 -3.11164 0.00003 0.00434 0.00001 0.00434 -3.10730 D26 -0.00414 0.00012 0.00434 0.00230 0.00664 0.00250 D27 0.00498 -0.00008 -0.00393 -0.00167 -0.00560 -0.00062 D28 3.11164 -0.00003 -0.00434 -0.00001 -0.00434 3.10730 D29 -3.10252 -0.00017 -0.00393 -0.00396 -0.00790 -3.11042 D30 0.00414 -0.00012 -0.00434 -0.00230 -0.00664 -0.00250 D31 -0.07404 0.00007 -0.00119 0.00083 -0.00036 -0.07440 D32 3.09104 0.00011 0.00003 0.00361 0.00364 3.09467 D33 3.10328 0.00001 -0.00078 -0.00091 -0.00169 3.10159 D34 -0.01483 0.00005 0.00043 0.00187 0.00231 -0.01252 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.035021 0.001800 NO RMS Displacement 0.006520 0.001200 NO Predicted change in Energy=-1.812898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143465 0.010018 0.111924 2 6 0 -0.025569 0.171522 1.569051 3 6 0 1.025534 0.001028 2.418637 4 6 0 2.321599 -0.247428 1.879817 5 6 0 2.562955 -0.324323 0.477078 6 6 0 1.522663 -0.156118 -0.386161 7 1 0 1.675376 -0.164946 -1.461158 8 1 0 3.574528 -0.483805 0.119465 9 17 0 3.627679 -0.412165 2.941640 10 1 0 0.902898 0.081570 3.493381 11 1 0 -1.018597 0.405158 1.940974 12 1 0 -0.438674 -0.879661 -0.199956 13 7 0 -0.658954 1.135171 -0.712015 14 8 0 -0.256730 1.332748 -1.835353 15 8 0 -1.604682 1.618005 -0.133067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475763 0.000000 3 C 2.469626 1.362234 0.000000 4 C 2.817090 2.404432 1.425427 0.000000 5 C 2.469626 2.852845 2.497833 1.425427 0.000000 6 C 1.475763 2.515398 2.852845 2.404432 1.362234 7 H 2.202714 3.491216 3.937341 3.403898 2.137745 8 H 3.466426 3.935918 3.466789 2.173601 1.084712 9 Cl 4.508357 3.946000 2.686154 1.691287 2.686154 10 H 3.466426 2.138501 1.084712 2.173601 3.466789 11 H 2.202714 1.085826 2.137745 3.403898 3.937341 12 H 1.108008 2.098816 3.126747 3.513443 3.126747 13 N 1.608950 2.555985 3.731590 4.184838 3.731590 14 O 2.387814 3.604421 4.638331 4.790326 4.005477 15 O 2.387814 2.735529 4.005477 4.790326 4.638331 6 7 8 9 10 6 C 0.000000 7 H 1.085826 0.000000 8 H 2.138501 2.491349 0.000000 9 Cl 3.946000 4.822575 2.823584 0.000000 10 H 3.935918 5.020453 4.340571 2.823584 0.000000 11 H 3.491216 4.376873 5.020453 4.822575 2.491349 12 H 2.098816 2.563328 4.045308 5.159787 4.045308 13 N 2.555985 2.774998 4.608124 5.841119 4.608124 14 O 2.735529 2.473084 4.669016 6.399455 5.595140 15 O 3.604421 3.962514 5.595140 6.399455 4.669016 11 12 13 14 15 11 H 0.000000 12 H 2.563328 0.000000 13 N 2.774998 2.090520 0.000000 14 O 3.962514 2.757241 1.209426 0.000000 15 O 2.473084 2.757241 1.209426 2.190006 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395824 1.203313 -0.000000 2 6 0 -0.301335 0.437060 1.257699 3 6 0 -0.301335 -0.925145 1.248917 4 6 0 -0.301707 -1.612205 0.000000 5 6 0 -0.301335 -0.925145 -1.248917 6 6 0 -0.301335 0.437060 -1.257699 7 1 0 -0.257526 0.994578 -2.188436 8 1 0 -0.269228 -1.496677 -2.170286 9 17 0 -0.255507 -3.302861 0.000000 10 1 0 -0.269228 -1.496677 2.170286 11 1 0 -0.257526 0.994578 2.188436 12 1 0 -1.367567 1.735664 -0.000000 13 7 0 0.587026 2.477175 -0.000000 14 8 0 0.879546 2.899207 -1.095003 15 8 0 0.879546 2.899207 1.095003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3226450 0.5871396 0.5186292 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1435566746 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.52D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000642 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618821982 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000885114 0.001416315 -0.000938212 2 6 -0.000295361 -0.000122231 0.000213498 3 6 0.000165714 0.000039786 0.000227926 4 6 -0.000194645 -0.000039379 -0.000147530 5 6 0.000264627 0.000018854 0.000103013 6 6 0.000113118 -0.000208674 -0.000302356 7 1 -0.000030515 -0.000008713 0.000051522 8 1 -0.000004165 0.000057902 -0.000043985 9 17 0.000090102 -0.000084125 0.000085444 10 1 -0.000033812 0.000064176 -0.000006544 11 1 0.000040508 -0.000023743 -0.000038171 12 1 0.000121851 -0.000246455 0.000137786 13 7 0.001559645 -0.002125998 0.001591261 14 8 0.000057259 0.000522531 -0.001114975 15 8 -0.000969212 0.000739754 0.000181322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125998 RMS 0.000611860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263601 RMS 0.000271445 Search for a local minimum. Step number 8 out of a maximum of 83 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 5 6 7 8 DE= -2.52D-05 DEPred=-1.81D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.2000D+00 1.1762D-01 Trust test= 1.39D+00 RLast= 3.92D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00476 0.01657 0.01820 0.02333 Eigenvalues --- 0.02423 0.02961 0.02973 0.03174 0.03879 Eigenvalues --- 0.05319 0.07056 0.08804 0.15188 0.15985 Eigenvalues --- 0.15988 0.15994 0.18448 0.20358 0.21951 Eigenvalues --- 0.22318 0.23427 0.24989 0.25000 0.31696 Eigenvalues --- 0.32259 0.32471 0.33091 0.33192 0.33218 Eigenvalues --- 0.33221 0.33326 0.35731 0.52186 0.56508 Eigenvalues --- 0.58053 0.60723 1.22861 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.54031283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75988 -0.71962 -0.04027 Iteration 1 RMS(Cart)= 0.00625043 RMS(Int)= 0.00002468 Iteration 2 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 ClnCor: largest displacement from symmetrization is 6.24D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78879 0.00025 -0.00024 0.00108 0.00084 2.78963 R2 2.78879 0.00025 -0.00024 0.00108 0.00084 2.78963 R3 2.09383 0.00010 0.00110 -0.00002 0.00109 2.09492 R4 3.04047 -0.00126 -0.00416 -0.00455 -0.00871 3.03176 R5 2.57425 0.00018 0.00084 -0.00008 0.00076 2.57501 R6 2.05191 -0.00006 0.00000 -0.00021 -0.00021 2.05171 R7 2.69367 0.00010 -0.00099 0.00017 -0.00083 2.69284 R8 2.04981 0.00000 -0.00012 0.00004 -0.00008 2.04973 R9 2.69367 0.00010 -0.00099 0.00017 -0.00083 2.69284 R10 3.19607 0.00013 0.00042 0.00018 0.00061 3.19668 R11 2.57425 0.00018 0.00084 -0.00008 0.00076 2.57501 R12 2.04981 0.00000 -0.00012 0.00004 -0.00008 2.04973 R13 2.05191 -0.00006 0.00000 -0.00021 -0.00021 2.05171 R14 2.28548 0.00114 -0.00037 0.00111 0.00074 2.28622 R15 2.28548 0.00114 -0.00037 0.00111 0.00074 2.28622 A1 2.04049 0.00004 0.00084 -0.00035 0.00047 2.04096 A2 1.88138 -0.00009 -0.00333 -0.00111 -0.00445 1.87694 A3 1.95193 -0.00000 0.00178 0.00043 0.00219 1.95412 A4 1.88138 -0.00009 -0.00333 -0.00111 -0.00445 1.87694 A5 1.95193 -0.00000 0.00178 0.00043 0.00219 1.95412 A6 1.72677 0.00014 0.00184 0.00189 0.00374 1.73052 A7 2.11031 -0.00005 -0.00120 0.00023 -0.00098 2.10933 A8 2.05612 0.00000 0.00046 -0.00021 0.00025 2.05637 A9 2.11644 0.00005 0.00068 0.00001 0.00068 2.11712 A10 2.08018 -0.00004 0.00029 -0.00017 0.00011 2.08029 A11 2.11930 -0.00003 -0.00101 -0.00001 -0.00101 2.11829 A12 2.08320 0.00006 0.00074 0.00018 0.00093 2.08413 A13 2.13572 0.00013 0.00029 0.00049 0.00076 2.13648 A14 2.07352 -0.00007 -0.00012 -0.00027 -0.00038 2.07314 A15 2.07352 -0.00007 -0.00012 -0.00027 -0.00038 2.07314 A16 2.08018 -0.00004 0.00029 -0.00017 0.00011 2.08029 A17 2.08320 0.00006 0.00074 0.00018 0.00093 2.08413 A18 2.11930 -0.00003 -0.00101 -0.00001 -0.00101 2.11829 A19 2.11031 -0.00005 -0.00120 0.00023 -0.00098 2.10933 A20 2.05612 0.00000 0.00046 -0.00021 0.00025 2.05637 A21 2.11644 0.00005 0.00068 0.00001 0.00068 2.11712 A22 2.00868 0.00036 -0.00016 0.00151 0.00133 2.01001 A23 2.00868 0.00036 -0.00016 0.00151 0.00133 2.01001 A24 2.26460 -0.00071 0.00071 -0.00313 -0.00244 2.26216 D1 -0.14313 0.00006 -0.00588 0.00211 -0.00378 -0.14691 D2 3.02501 0.00005 -0.00269 0.00087 -0.00183 3.02318 D3 1.97789 -0.00010 -0.01235 -0.00046 -0.01279 1.96509 D4 -1.13715 -0.00011 -0.00916 -0.00170 -0.01085 -1.14800 D5 -2.42521 0.00002 -0.01109 0.00138 -0.00972 -2.43492 D6 0.74294 0.00001 -0.00790 0.00013 -0.00777 0.73517 D7 0.14313 -0.00006 0.00588 -0.00211 0.00378 0.14691 D8 -3.02501 -0.00005 0.00269 -0.00087 0.00183 -3.02318 D9 -1.97789 0.00010 0.01235 0.00046 0.01279 -1.96509 D10 1.13715 0.00011 0.00916 0.00170 0.01085 1.14800 D11 2.42521 -0.00002 0.01109 -0.00138 0.00972 2.43492 D12 -0.74294 -0.00001 0.00790 -0.00013 0.00777 -0.73517 D13 2.75803 0.00001 -0.00119 0.00135 0.00017 2.75820 D14 -0.43142 0.00005 0.00563 -0.00105 0.00459 -0.42683 D15 0.43142 -0.00005 -0.00563 0.00105 -0.00459 0.42683 D16 -2.75803 -0.00001 0.00119 -0.00135 -0.00017 -2.75820 D17 -1.54687 -0.00002 -0.00341 0.00120 -0.00221 -1.54907 D18 1.54687 0.00002 0.00341 -0.00120 0.00221 1.54907 D19 0.07440 -0.00005 0.00054 -0.00172 -0.00119 0.07321 D20 -3.10159 -0.00003 0.00146 -0.00141 0.00005 -3.10155 D21 -3.09467 -0.00004 -0.00277 -0.00044 -0.00321 -3.09788 D22 0.01252 -0.00002 -0.00185 -0.00012 -0.00197 0.01055 D23 0.00062 0.00004 0.00513 0.00135 0.00648 0.00710 D24 3.11042 0.00006 0.00688 -0.00017 0.00671 3.11713 D25 -3.10730 0.00002 0.00427 0.00104 0.00531 -3.10199 D26 0.00250 0.00004 0.00602 -0.00047 0.00554 0.00804 D27 -0.00062 -0.00004 -0.00513 -0.00135 -0.00648 -0.00710 D28 3.10730 -0.00002 -0.00427 -0.00104 -0.00531 3.10199 D29 -3.11042 -0.00006 -0.00688 0.00017 -0.00671 -3.11713 D30 -0.00250 -0.00004 -0.00602 0.00047 -0.00554 -0.00804 D31 -0.07440 0.00005 -0.00054 0.00172 0.00119 -0.07321 D32 3.09467 0.00004 0.00277 0.00044 0.00321 3.09788 D33 3.10159 0.00003 -0.00146 0.00141 -0.00005 3.10155 D34 -0.01252 0.00002 0.00185 0.00012 0.00197 -0.01055 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.032648 0.001800 NO RMS Displacement 0.006250 0.001200 NO Predicted change in Energy=-1.268951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144527 0.015035 0.111924 2 6 0 -0.024849 0.177207 1.569390 3 6 0 1.026363 0.003187 2.418773 4 6 0 2.320803 -0.250690 1.879733 5 6 0 2.563632 -0.322133 0.477405 6 6 0 1.524073 -0.150579 -0.386694 7 1 0 1.676901 -0.158097 -1.461574 8 1 0 3.575066 -0.481274 0.119380 9 17 0 3.624853 -0.429442 2.942297 10 1 0 0.903353 0.084119 3.493401 11 1 0 -1.017528 0.412103 1.941134 12 1 0 -0.431076 -0.881795 -0.193582 13 7 0 -0.662140 1.129378 -0.713567 14 8 0 -0.261435 1.327285 -1.837811 15 8 0 -1.609050 1.612470 -0.135952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476210 0.000000 3 C 2.469682 1.362637 0.000000 4 C 2.816369 2.404473 1.424988 0.000000 5 C 2.469682 2.853420 2.497586 1.424988 0.000000 6 C 1.476210 2.516519 2.853420 2.404473 1.362637 7 H 2.203189 3.492153 3.937805 3.404044 2.138420 8 H 3.466262 3.936434 3.466669 2.173749 1.084669 9 Cl 4.507908 3.946292 2.685776 1.691609 2.685776 10 H 3.466262 2.138233 1.084669 2.173749 3.466669 11 H 2.203189 1.085717 2.138420 3.404044 3.937805 12 H 1.108584 2.096325 3.119570 3.502822 3.119570 13 N 1.604340 2.554342 3.732413 4.186614 3.732413 14 O 2.385010 3.603841 4.640061 4.793546 4.007719 15 O 2.385010 2.734568 4.007719 4.793546 4.640061 6 7 8 9 10 6 C 0.000000 7 H 1.085717 0.000000 8 H 2.138233 2.491363 0.000000 9 Cl 3.946292 4.823092 2.823831 0.000000 10 H 3.936434 5.020839 4.340707 2.823831 0.000000 11 H 3.492153 4.377613 5.020839 4.823092 2.491363 12 H 2.096325 2.564198 4.038259 5.146738 4.038259 13 N 2.554342 2.772764 4.608895 5.845816 4.608895 14 O 2.734568 2.470843 4.671212 6.406149 5.596786 15 O 3.603841 3.961017 5.596786 6.406149 4.671212 11 12 13 14 15 11 H 0.000000 12 H 2.564198 0.000000 13 N 2.772764 2.090118 0.000000 14 O 3.961017 2.759040 1.209816 0.000000 15 O 2.470843 2.759040 1.209816 2.189457 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389848 1.201301 -0.000000 2 6 0 -0.292834 0.435424 1.258260 3 6 0 -0.292834 -0.927180 1.248793 4 6 0 -0.297086 -1.613540 0.000000 5 6 0 -0.292834 -0.927180 -1.248793 6 6 0 -0.292834 0.435424 -1.258260 7 1 0 -0.249129 0.993056 -2.188807 8 1 0 -0.258962 -1.498219 -2.170353 9 17 0 -0.260775 -3.304759 0.000000 10 1 0 -0.258962 -1.498219 2.170353 11 1 0 -0.249129 0.993056 2.188807 12 1 0 -1.368927 1.721265 -0.000000 13 7 0 0.578415 2.480509 -0.000000 14 8 0 0.869937 2.905057 -1.094728 15 8 0 0.869937 2.905057 1.094728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3381617 0.5865738 0.5178006 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1623361426 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.51D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000595 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618838681 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000898285 0.000608366 -0.000813251 2 6 0.000257840 -0.000057336 0.000259710 3 6 -0.000547683 0.000062473 0.000031195 4 6 0.000254089 0.000069822 0.000189500 5 6 -0.000092845 -0.000033781 -0.000543204 6 6 0.000301791 -0.000066636 0.000204207 7 1 -0.000034956 0.000053672 -0.000004696 8 1 0.000040792 -0.000042567 0.000041359 9 17 0.000034556 0.000002656 0.000026918 10 1 0.000042634 -0.000042956 0.000039033 11 1 -0.000004358 0.000047197 -0.000043338 12 1 0.000072344 -0.000080327 0.000070746 13 7 0.001485332 -0.001128682 0.001365294 14 8 0.000107447 0.000184891 -0.001122822 15 8 -0.001018697 0.000423208 0.000299349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485332 RMS 0.000490400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109255 RMS 0.000233316 Search for a local minimum. Step number 9 out of a maximum of 83 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 5 6 7 8 9 DE= -1.67D-05 DEPred=-1.27D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.2000D+00 1.1406D-01 Trust test= 1.32D+00 RLast= 3.80D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00415 0.01657 0.01827 0.02333 Eigenvalues --- 0.02513 0.02960 0.02974 0.03221 0.03823 Eigenvalues --- 0.04854 0.07033 0.09714 0.14599 0.15976 Eigenvalues --- 0.15987 0.15994 0.18099 0.18489 0.21303 Eigenvalues --- 0.21952 0.22855 0.24989 0.25000 0.31571 Eigenvalues --- 0.32288 0.32301 0.33086 0.33212 0.33218 Eigenvalues --- 0.33221 0.33325 0.34999 0.52185 0.55610 Eigenvalues --- 0.60723 0.61416 1.15360 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.32413934D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50828 -0.40500 -0.11568 0.01240 Iteration 1 RMS(Cart)= 0.00335295 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 ClnCor: largest displacement from symmetrization is 5.80D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78963 0.00016 0.00046 0.00055 0.00101 2.79064 R2 2.78963 0.00016 0.00046 0.00055 0.00101 2.79064 R3 2.09492 0.00001 0.00065 -0.00004 0.00061 2.09553 R4 3.03176 -0.00093 -0.00510 -0.00347 -0.00857 3.02320 R5 2.57501 -0.00017 0.00049 -0.00032 0.00017 2.57518 R6 2.05171 -0.00000 -0.00010 0.00000 -0.00010 2.05161 R7 2.69284 0.00034 -0.00049 0.00057 0.00007 2.69291 R8 2.04973 0.00003 -0.00005 0.00005 -0.00001 2.04972 R9 2.69284 0.00034 -0.00049 0.00057 0.00007 2.69291 R10 3.19668 0.00004 0.00038 -0.00001 0.00037 3.19705 R11 2.57501 -0.00017 0.00049 -0.00032 0.00017 2.57518 R12 2.04973 0.00003 -0.00005 0.00005 -0.00001 2.04972 R13 2.05171 -0.00000 -0.00010 0.00000 -0.00010 2.05161 R14 2.28622 0.00111 0.00042 0.00094 0.00136 2.28758 R15 2.28622 0.00111 0.00042 0.00094 0.00136 2.28758 A1 2.04096 -0.00003 0.00035 -0.00055 -0.00020 2.04075 A2 1.87694 -0.00002 -0.00249 -0.00011 -0.00261 1.87433 A3 1.95412 0.00000 0.00112 -0.00006 0.00105 1.95518 A4 1.87694 -0.00002 -0.00249 -0.00011 -0.00261 1.87433 A5 1.95412 0.00000 0.00112 -0.00006 0.00105 1.95518 A6 1.73052 0.00007 0.00225 0.00117 0.00342 1.73394 A7 2.10933 0.00008 -0.00062 0.00042 -0.00020 2.10913 A8 2.05637 -0.00008 0.00016 -0.00050 -0.00034 2.05604 A9 2.11712 0.00000 0.00042 0.00009 0.00051 2.11763 A10 2.08029 -0.00005 0.00007 -0.00014 -0.00007 2.08022 A11 2.11829 0.00008 -0.00062 0.00042 -0.00020 2.11809 A12 2.08413 -0.00003 0.00057 -0.00029 0.00029 2.08442 A13 2.13648 -0.00003 0.00045 -0.00003 0.00042 2.13690 A14 2.07314 0.00002 -0.00022 0.00003 -0.00019 2.07295 A15 2.07314 0.00002 -0.00022 0.00003 -0.00019 2.07295 A16 2.08029 -0.00005 0.00007 -0.00014 -0.00007 2.08022 A17 2.08413 -0.00003 0.00057 -0.00029 0.00029 2.08442 A18 2.11829 0.00008 -0.00062 0.00042 -0.00020 2.11809 A19 2.10933 0.00008 -0.00062 0.00042 -0.00020 2.10913 A20 2.05637 -0.00008 0.00016 -0.00050 -0.00034 2.05604 A21 2.11712 0.00000 0.00042 0.00009 0.00051 2.11763 A22 2.01001 0.00015 0.00065 0.00050 0.00115 2.01116 A23 2.01001 0.00015 0.00065 0.00050 0.00115 2.01116 A24 2.26216 -0.00031 -0.00115 -0.00110 -0.00226 2.25990 D1 -0.14691 0.00001 -0.00213 -0.00020 -0.00234 -0.14925 D2 3.02318 -0.00000 -0.00083 -0.00040 -0.00123 3.02195 D3 1.96509 -0.00004 -0.00712 -0.00080 -0.00792 1.95717 D4 -1.14800 -0.00006 -0.00581 -0.00100 -0.00681 -1.15481 D5 -2.43492 0.00003 -0.00528 0.00049 -0.00479 -2.43971 D6 0.73517 0.00002 -0.00397 0.00029 -0.00368 0.73149 D7 0.14691 -0.00001 0.00213 0.00020 0.00234 0.14925 D8 -3.02318 0.00000 0.00083 0.00040 0.00123 -3.02195 D9 -1.96509 0.00004 0.00712 0.00080 0.00792 -1.95717 D10 1.14800 0.00006 0.00581 0.00100 0.00681 1.15481 D11 2.43492 -0.00003 0.00528 -0.00049 0.00479 2.43971 D12 -0.73517 -0.00002 0.00397 -0.00029 0.00368 -0.73149 D13 2.75820 0.00011 -0.00026 0.00065 0.00039 2.75859 D14 -0.42683 -0.00014 0.00285 -0.00155 0.00130 -0.42553 D15 0.42683 0.00014 -0.00285 0.00155 -0.00130 0.42553 D16 -2.75820 -0.00011 0.00026 -0.00065 -0.00039 -2.75859 D17 -1.54907 0.00013 -0.00156 0.00110 -0.00046 -1.54953 D18 1.54907 -0.00013 0.00156 -0.00110 0.00046 1.54953 D19 0.07321 0.00001 -0.00065 0.00080 0.00016 0.07337 D20 -3.10155 0.00001 0.00014 0.00059 0.00073 -3.10081 D21 -3.09788 0.00002 -0.00200 0.00100 -0.00101 -3.09889 D22 0.01055 0.00002 -0.00121 0.00078 -0.00043 0.01012 D23 0.00710 -0.00003 0.00360 -0.00138 0.00222 0.00932 D24 3.11713 -0.00001 0.00396 -0.00041 0.00354 3.12067 D25 -3.10199 -0.00003 0.00285 -0.00118 0.00167 -3.10032 D26 0.00804 -0.00000 0.00320 -0.00022 0.00299 0.01103 D27 -0.00710 0.00003 -0.00360 0.00138 -0.00222 -0.00932 D28 3.10199 0.00003 -0.00285 0.00118 -0.00167 3.10032 D29 -3.11713 0.00001 -0.00396 0.00041 -0.00354 -3.12067 D30 -0.00804 0.00000 -0.00320 0.00022 -0.00299 -0.01103 D31 -0.07321 -0.00001 0.00065 -0.00080 -0.00016 -0.07337 D32 3.09788 -0.00002 0.00200 -0.00100 0.00101 3.09889 D33 3.10155 -0.00001 -0.00014 -0.00059 -0.00073 3.10081 D34 -0.01055 -0.00002 0.00121 -0.00078 0.00043 -0.01012 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.016641 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-6.612463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144630 0.017913 0.111523 2 6 0 -0.024627 0.180515 1.569496 3 6 0 1.026398 0.004422 2.418824 4 6 0 2.320317 -0.251778 1.879531 5 6 0 2.563887 -0.320944 0.477178 6 6 0 1.524759 -0.147369 -0.387174 7 1 0 1.677407 -0.153949 -1.462033 8 1 0 3.575255 -0.480487 0.119155 9 17 0 3.623225 -0.438248 2.942484 10 1 0 0.903309 0.084955 3.493469 11 1 0 -1.017179 0.416285 1.940873 12 1 0 -0.426905 -0.883243 -0.190036 13 7 0 -0.662669 1.125704 -0.713370 14 8 0 -0.263309 1.323897 -1.838815 15 8 0 -1.611007 1.609100 -0.136849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476744 0.000000 3 C 2.470087 1.362725 0.000000 4 C 2.816416 2.404530 1.425027 0.000000 5 C 2.470087 2.853950 2.497944 1.425027 0.000000 6 C 1.476744 2.517273 2.853950 2.404530 1.362725 7 H 2.203411 3.492700 3.938267 3.404255 2.138756 8 H 3.466648 3.936949 3.467028 2.173959 1.084666 9 Cl 4.508109 3.946491 2.685831 1.691807 2.685831 10 H 3.466648 2.138194 1.084666 2.173959 3.467028 11 H 2.203411 1.085664 2.138756 3.404255 3.938267 12 H 1.108906 2.095081 3.115476 3.497011 3.115476 13 N 1.599807 2.551854 3.731067 4.185546 3.731067 14 O 2.382400 3.602898 4.640242 4.794160 4.007788 15 O 2.382400 2.732960 4.007788 4.794160 4.640242 6 7 8 9 10 6 C 0.000000 7 H 1.085664 0.000000 8 H 2.138194 2.491709 0.000000 9 Cl 3.946491 4.823568 2.824052 0.000000 10 H 3.936949 5.021285 4.341085 2.824052 0.000000 11 H 3.492700 4.377868 5.021285 4.823568 2.491709 12 H 2.095081 2.564756 4.034240 5.139480 4.034240 13 N 2.551854 2.770191 4.607922 5.846375 4.607922 14 O 2.732960 2.468272 4.671619 6.408675 5.597252 15 O 3.602898 3.959561 5.597252 6.408675 4.671619 11 12 13 14 15 11 H 0.000000 12 H 2.564756 0.000000 13 N 2.770191 2.089338 0.000000 14 O 3.959561 2.759838 1.210535 0.000000 15 O 2.468272 2.759838 1.210535 2.189593 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386803 1.200890 0.000000 2 6 0 -0.288192 0.434807 1.258636 3 6 0 -0.288192 -0.927884 1.248972 4 6 0 -0.293775 -1.613989 -0.000000 5 6 0 -0.288192 -0.927884 -1.248972 6 6 0 -0.288192 0.434807 -1.258636 7 1 0 -0.244444 0.992750 -2.188934 8 1 0 -0.253860 -1.498873 -2.170542 9 17 0 -0.262697 -3.305510 -0.000000 10 1 0 -0.253860 -1.498873 2.170542 11 1 0 -0.244444 0.992750 2.188934 12 1 0 -1.370267 1.713209 0.000000 13 7 0 0.572948 2.480835 0.000000 14 8 0 0.863885 2.907649 -1.094797 15 8 0 0.863885 2.907649 1.094797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3456360 0.5865043 0.5175236 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.2046574082 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.51D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000432 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618847464 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000591851 0.000162848 -0.000495945 2 6 0.000436480 -0.000050329 0.000235339 3 6 -0.000677204 0.000056285 -0.000120112 4 6 0.000389134 -0.000012032 0.000310151 5 6 -0.000270001 -0.000029888 -0.000634355 6 6 0.000322881 -0.000026289 0.000378799 7 1 -0.000019354 0.000069356 -0.000026340 8 1 0.000047452 -0.000062971 0.000068509 9 17 -0.000046102 0.000084958 -0.000050742 10 1 0.000066954 -0.000067098 0.000043880 11 1 -0.000018773 0.000069233 -0.000027074 12 1 0.000049772 0.000006888 0.000038258 13 7 0.000854117 -0.000232490 0.000715290 14 8 0.000023622 -0.000046743 -0.000590849 15 8 -0.000567128 0.000078273 0.000155191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854117 RMS 0.000311562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549474 RMS 0.000140473 Search for a local minimum. Step number 10 out of a maximum of 83 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 5 6 7 8 9 10 DE= -8.78D-06 DEPred=-6.61D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2000D+00 6.6231D-02 Trust test= 1.33D+00 RLast= 2.21D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00402 0.01658 0.01835 0.02333 Eigenvalues --- 0.02799 0.02971 0.02973 0.03243 0.03639 Eigenvalues --- 0.04620 0.07015 0.10456 0.12774 0.15820 Eigenvalues --- 0.15987 0.15994 0.16209 0.18499 0.21774 Eigenvalues --- 0.21952 0.22907 0.24990 0.25000 0.31482 Eigenvalues --- 0.32115 0.32420 0.33092 0.33218 0.33221 Eigenvalues --- 0.33222 0.33324 0.35887 0.52185 0.54280 Eigenvalues --- 0.60723 0.62323 1.04750 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-6.11620512D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19169 -1.55859 0.09844 0.32492 -0.05646 Iteration 1 RMS(Cart)= 0.00198236 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 ClnCor: largest displacement from symmetrization is 2.87D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79064 0.00008 0.00074 0.00010 0.00085 2.79149 R2 2.79064 0.00008 0.00074 0.00010 0.00085 2.79149 R3 2.09553 -0.00004 0.00013 -0.00004 0.00009 2.09562 R4 3.02320 -0.00044 -0.00512 -0.00108 -0.00621 3.01699 R5 2.57518 -0.00031 -0.00034 -0.00022 -0.00056 2.57462 R6 2.05161 0.00002 -0.00006 0.00012 0.00006 2.05167 R7 2.69291 0.00029 0.00049 0.00017 0.00066 2.69357 R8 2.04972 0.00003 0.00005 0.00002 0.00007 2.04979 R9 2.69291 0.00029 0.00049 0.00017 0.00066 2.69357 R10 3.19705 -0.00008 0.00002 -0.00034 -0.00032 3.19673 R11 2.57518 -0.00031 -0.00034 -0.00022 -0.00056 2.57462 R12 2.04972 0.00003 0.00005 0.00002 0.00007 2.04979 R13 2.05161 0.00002 -0.00006 0.00012 0.00006 2.05167 R14 2.28758 0.00055 0.00109 0.00007 0.00116 2.28874 R15 2.28758 0.00055 0.00109 0.00007 0.00116 2.28874 A1 2.04075 -0.00007 -0.00069 -0.00010 -0.00081 2.03994 A2 1.87433 0.00001 -0.00118 -0.00012 -0.00130 1.87303 A3 1.95518 0.00003 0.00077 0.00003 0.00079 1.95596 A4 1.87433 0.00001 -0.00118 -0.00012 -0.00130 1.87303 A5 1.95518 0.00003 0.00077 0.00003 0.00079 1.95596 A6 1.73394 0.00001 0.00169 0.00034 0.00203 1.73597 A7 2.10913 0.00010 0.00037 0.00003 0.00040 2.10953 A8 2.05604 -0.00009 -0.00056 -0.00011 -0.00067 2.05537 A9 2.11763 -0.00002 0.00019 0.00008 0.00027 2.11789 A10 2.08022 -0.00002 -0.00012 0.00009 -0.00004 2.08018 A11 2.11809 0.00009 0.00037 0.00014 0.00052 2.11861 A12 2.08442 -0.00008 -0.00026 -0.00024 -0.00050 2.08392 A13 2.13690 -0.00010 0.00001 -0.00018 -0.00017 2.13672 A14 2.07295 0.00005 0.00001 0.00007 0.00008 2.07303 A15 2.07295 0.00005 0.00001 0.00007 0.00008 2.07303 A16 2.08022 -0.00002 -0.00012 0.00009 -0.00004 2.08018 A17 2.08442 -0.00008 -0.00026 -0.00024 -0.00050 2.08392 A18 2.11809 0.00009 0.00037 0.00014 0.00052 2.11861 A19 2.10913 0.00010 0.00037 0.00003 0.00040 2.10953 A20 2.05604 -0.00009 -0.00056 -0.00011 -0.00067 2.05537 A21 2.11763 -0.00002 0.00019 0.00008 0.00027 2.11789 A22 2.01116 0.00002 0.00094 -0.00032 0.00063 2.01179 A23 2.01116 0.00002 0.00094 -0.00032 0.00063 2.01179 A24 2.25990 -0.00005 -0.00202 0.00062 -0.00139 2.25851 D1 -0.14925 -0.00000 -0.00164 -0.00040 -0.00204 -0.15129 D2 3.02195 -0.00002 -0.00170 -0.00016 -0.00186 3.02009 D3 1.95717 -0.00002 -0.00457 -0.00072 -0.00529 1.95188 D4 -1.15481 -0.00003 -0.00463 -0.00048 -0.00511 -1.15992 D5 -2.43971 0.00000 -0.00286 -0.00037 -0.00323 -2.44294 D6 0.73149 -0.00001 -0.00291 -0.00013 -0.00305 0.72844 D7 0.14925 0.00000 0.00164 0.00040 0.00204 0.15129 D8 -3.02195 0.00002 0.00170 0.00016 0.00186 -3.02009 D9 -1.95717 0.00002 0.00457 0.00072 0.00529 -1.95188 D10 1.15481 0.00003 0.00463 0.00048 0.00511 1.15992 D11 2.43971 -0.00000 0.00286 0.00037 0.00323 2.44294 D12 -0.73149 0.00001 0.00291 0.00013 0.00305 -0.72844 D13 2.75859 0.00012 0.00156 0.00007 0.00164 2.76024 D14 -0.42553 -0.00018 -0.00116 -0.00016 -0.00132 -0.42685 D15 0.42553 0.00018 0.00116 0.00016 0.00132 0.42685 D16 -2.75859 -0.00012 -0.00156 -0.00007 -0.00164 -2.76024 D17 -1.54953 0.00015 0.00136 0.00012 0.00148 -1.54805 D18 1.54953 -0.00015 -0.00136 -0.00012 -0.00148 1.54805 D19 0.07337 0.00003 0.00090 0.00062 0.00152 0.07489 D20 -3.10081 0.00001 0.00065 0.00012 0.00077 -3.10005 D21 -3.09889 0.00004 0.00094 0.00037 0.00131 -3.09757 D22 0.01012 0.00002 0.00070 -0.00014 0.00056 0.01068 D23 0.00932 -0.00005 0.00000 -0.00085 -0.00085 0.00847 D24 3.12067 -0.00006 0.00087 -0.00237 -0.00149 3.11918 D25 -3.10032 -0.00003 0.00023 -0.00036 -0.00013 -3.10045 D26 0.01103 -0.00005 0.00110 -0.00188 -0.00078 0.01025 D27 -0.00932 0.00005 -0.00000 0.00085 0.00085 -0.00847 D28 3.10032 0.00003 -0.00023 0.00036 0.00013 3.10045 D29 -3.12067 0.00006 -0.00087 0.00237 0.00149 -3.11918 D30 -0.01103 0.00005 -0.00110 0.00188 0.00078 -0.01025 D31 -0.07337 -0.00003 -0.00090 -0.00062 -0.00152 -0.07489 D32 3.09889 -0.00004 -0.00094 -0.00037 -0.00131 3.09757 D33 3.10081 -0.00001 -0.00065 -0.00012 -0.00077 3.10005 D34 -0.01012 -0.00002 -0.00070 0.00014 -0.00056 -0.01068 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.007213 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-2.430219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144490 0.019928 0.111075 2 6 0 -0.024230 0.182468 1.569571 3 6 0 1.026012 0.004013 2.418901 4 6 0 2.320154 -0.252978 1.879603 5 6 0 2.563802 -0.321417 0.476875 6 6 0 1.525240 -0.145434 -0.387205 7 1 0 1.677847 -0.150132 -1.462112 8 1 0 3.575250 -0.481701 0.119302 9 17 0 3.622789 -0.440269 2.942476 10 1 0 0.903254 0.083752 3.493680 11 1 0 -1.016536 0.420059 1.940538 12 1 0 -0.424908 -0.883318 -0.188443 13 7 0 -0.662341 1.124050 -0.712834 14 8 0 -0.264695 1.321249 -1.839719 15 8 0 -1.612634 1.606502 -0.137451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477192 0.000000 3 C 2.470505 1.362430 0.000000 4 C 2.817034 2.404552 1.425374 0.000000 5 C 2.470505 2.854084 2.498433 1.425374 0.000000 6 C 1.477192 2.517409 2.854084 2.404552 1.362430 7 H 2.203411 3.492677 3.938390 3.404438 2.138674 8 H 3.467249 3.937088 3.467376 2.173992 1.084702 9 Cl 4.508567 3.946317 2.686032 1.691637 2.686032 10 H 3.467249 2.138263 1.084702 2.173992 3.467376 11 H 2.203411 1.085697 2.138674 3.404438 3.938390 12 H 1.108954 2.094530 3.113000 3.494211 3.113000 13 N 1.596523 2.550124 3.729984 4.184759 3.729984 14 O 2.380434 3.602486 4.640785 4.795101 4.008161 15 O 2.380434 2.732183 4.008161 4.795101 4.640785 6 7 8 9 10 6 C 0.000000 7 H 1.085697 0.000000 8 H 2.138263 2.492178 0.000000 9 Cl 3.946317 4.823627 2.823879 0.000000 10 H 3.937088 5.021412 4.341167 2.823879 0.000000 11 H 3.492677 4.377539 5.021412 4.823627 2.492178 12 H 2.094530 2.565419 4.032031 5.136419 4.032031 13 N 2.550124 2.767930 4.607393 5.845573 4.607393 14 O 2.732183 2.465972 4.672641 6.409748 5.598273 15 O 3.602486 3.958251 5.598273 6.409748 4.672641 11 12 13 14 15 11 H 0.000000 12 H 2.565419 0.000000 13 N 2.767930 2.088273 0.000000 14 O 3.958251 2.759075 1.211149 0.000000 15 O 2.465972 2.759075 1.211149 2.189983 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386228 1.200614 -0.000000 2 6 0 -0.286205 0.433962 1.258705 3 6 0 -0.286205 -0.928435 1.249217 4 6 0 -0.291284 -1.614820 0.000000 5 6 0 -0.286205 -0.928435 -1.249217 6 6 0 -0.286205 0.433962 -1.258705 7 1 0 -0.241623 0.992289 -2.188769 8 1 0 -0.251563 -1.499802 -2.170584 9 17 0 -0.258003 -3.306129 0.000000 10 1 0 -0.251563 -1.499802 2.170584 11 1 0 -0.241623 0.992289 2.188769 12 1 0 -1.372321 1.707961 -0.000000 13 7 0 0.567665 2.480838 -0.000000 14 8 0 0.856567 2.910268 -1.094991 15 8 0 0.856567 2.910268 1.094991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3488801 0.5865054 0.5174137 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.2353904507 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.51D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000912 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618852451 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000104961 0.000053934 -0.000092151 2 6 0.000143517 -0.000016287 0.000067010 3 6 -0.000250494 -0.000012358 -0.000064932 4 6 0.000194016 0.000013258 0.000151409 5 6 -0.000124810 -0.000038956 -0.000223654 6 6 0.000096284 -0.000006291 0.000126659 7 1 -0.000003057 0.000033216 -0.000006191 8 1 0.000012492 -0.000037096 0.000027745 9 17 -0.000045447 0.000057681 -0.000045653 10 1 0.000023627 -0.000039453 0.000013683 11 1 -0.000001338 0.000032852 -0.000008361 12 1 0.000015707 -0.000006310 0.000013495 13 7 0.000090086 0.000087463 0.000056678 14 8 -0.000016388 -0.000062186 -0.000015981 15 8 -0.000029233 -0.000059467 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250494 RMS 0.000083094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114031 RMS 0.000035638 Search for a local minimum. Step number 11 out of a maximum of 83 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 5 6 7 8 9 10 11 DE= -4.99D-06 DEPred=-2.43D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.2000D+00 4.7620D-02 Trust test= 2.05D+00 RLast= 1.59D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00391 0.01658 0.01832 0.02333 Eigenvalues --- 0.02424 0.02962 0.02973 0.03227 0.03470 Eigenvalues --- 0.05067 0.07002 0.08525 0.14034 0.15411 Eigenvalues --- 0.15987 0.15993 0.16094 0.18495 0.21200 Eigenvalues --- 0.21950 0.23029 0.24989 0.25000 0.31452 Eigenvalues --- 0.31943 0.32451 0.33088 0.33202 0.33218 Eigenvalues --- 0.33221 0.33323 0.36013 0.52186 0.52204 Eigenvalues --- 0.57968 0.60723 1.09898 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.01197951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72260 -1.04881 0.28096 0.12911 -0.08222 RFO-DIIS coefs: -0.00163 Iteration 1 RMS(Cart)= 0.00089720 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79149 0.00001 0.00023 -0.00008 0.00015 2.79164 R2 2.79149 0.00001 0.00023 -0.00008 0.00015 2.79164 R3 2.09562 -0.00001 -0.00007 0.00008 0.00001 2.09563 R4 3.01699 -0.00007 -0.00177 0.00042 -0.00135 3.01564 R5 2.57462 -0.00011 -0.00040 0.00009 -0.00031 2.57431 R6 2.05167 0.00001 0.00009 -0.00006 0.00003 2.05170 R7 2.69357 0.00010 0.00039 -0.00005 0.00034 2.69391 R8 2.04979 0.00001 0.00004 -0.00001 0.00003 2.04982 R9 2.69357 0.00010 0.00039 -0.00005 0.00034 2.69391 R10 3.19673 -0.00007 -0.00033 -0.00005 -0.00038 3.19635 R11 2.57462 -0.00011 -0.00040 0.00009 -0.00031 2.57431 R12 2.04979 0.00001 0.00004 -0.00001 0.00003 2.04982 R13 2.05167 0.00001 0.00009 -0.00006 0.00003 2.05170 R14 2.28874 -0.00000 0.00034 -0.00018 0.00016 2.28890 R15 2.28874 -0.00000 0.00034 -0.00018 0.00016 2.28890 A1 2.03994 -0.00002 -0.00045 0.00021 -0.00024 2.03970 A2 1.87303 -0.00000 -0.00022 -0.00028 -0.00051 1.87252 A3 1.95596 0.00001 0.00029 0.00017 0.00045 1.95642 A4 1.87303 -0.00000 -0.00022 -0.00028 -0.00051 1.87252 A5 1.95596 0.00001 0.00029 0.00017 0.00045 1.95642 A6 1.73597 -0.00000 0.00040 -0.00010 0.00030 1.73627 A7 2.10953 0.00003 0.00027 -0.00012 0.00015 2.10967 A8 2.05537 -0.00003 -0.00034 0.00012 -0.00022 2.05515 A9 2.11789 -0.00001 0.00007 0.00001 0.00007 2.11797 A10 2.08018 0.00000 0.00002 0.00003 0.00005 2.08023 A11 2.11861 0.00003 0.00038 -0.00009 0.00028 2.11889 A12 2.08392 -0.00003 -0.00042 0.00006 -0.00035 2.08357 A13 2.13672 -0.00005 -0.00026 0.00003 -0.00023 2.13649 A14 2.07303 0.00003 0.00012 -0.00001 0.00011 2.07314 A15 2.07303 0.00003 0.00012 -0.00001 0.00011 2.07314 A16 2.08018 0.00000 0.00002 0.00003 0.00005 2.08023 A17 2.08392 -0.00003 -0.00042 0.00006 -0.00035 2.08357 A18 2.11861 0.00003 0.00038 -0.00009 0.00028 2.11889 A19 2.10953 0.00003 0.00027 -0.00012 0.00015 2.10967 A20 2.05537 -0.00003 -0.00034 0.00012 -0.00022 2.05515 A21 2.11789 -0.00001 0.00007 0.00001 0.00007 2.11797 A22 2.01179 -0.00002 0.00000 0.00002 0.00001 2.01181 A23 2.01179 -0.00002 0.00000 0.00002 0.00001 2.01181 A24 2.25851 0.00004 -0.00008 -0.00000 -0.00009 2.25842 D1 -0.15129 0.00000 -0.00110 0.00041 -0.00068 -0.15198 D2 3.02009 -0.00000 -0.00108 0.00030 -0.00078 3.01931 D3 1.95188 -0.00001 -0.00186 -0.00003 -0.00189 1.95000 D4 -1.15992 -0.00001 -0.00184 -0.00015 -0.00199 -1.16190 D5 -2.44294 -0.00001 -0.00137 -0.00022 -0.00159 -2.44454 D6 0.72844 -0.00002 -0.00136 -0.00033 -0.00169 0.72675 D7 0.15129 -0.00000 0.00110 -0.00041 0.00068 0.15198 D8 -3.02009 0.00000 0.00108 -0.00030 0.00078 -3.01931 D9 -1.95188 0.00001 0.00186 0.00003 0.00189 -1.95000 D10 1.15992 0.00001 0.00184 0.00015 0.00199 1.16190 D11 2.44294 0.00001 0.00137 0.00022 0.00159 2.44454 D12 -0.72844 0.00002 0.00136 0.00033 0.00169 -0.72675 D13 2.76024 0.00004 0.00089 -0.00000 0.00089 2.76113 D14 -0.42685 -0.00004 -0.00100 0.00063 -0.00038 -0.42722 D15 0.42685 0.00004 0.00100 -0.00063 0.00038 0.42722 D16 -2.76024 -0.00004 -0.00089 0.00000 -0.00089 -2.76113 D17 -1.54805 0.00004 0.00095 -0.00031 0.00063 -1.54742 D18 1.54805 -0.00004 -0.00095 0.00031 -0.00063 1.54742 D19 0.07489 0.00002 0.00114 0.00008 0.00122 0.07610 D20 -3.10005 0.00000 0.00046 -0.00007 0.00039 -3.09966 D21 -3.09757 0.00002 0.00112 0.00020 0.00131 -3.09626 D22 0.01068 0.00001 0.00044 0.00005 0.00048 0.01116 D23 0.00847 -0.00004 -0.00112 -0.00063 -0.00176 0.00672 D24 3.11918 -0.00004 -0.00184 -0.00033 -0.00218 3.11700 D25 -3.10045 -0.00002 -0.00047 -0.00049 -0.00096 -3.10141 D26 0.01025 -0.00003 -0.00119 -0.00019 -0.00138 0.00888 D27 -0.00847 0.00004 0.00112 0.00063 0.00176 -0.00672 D28 3.10045 0.00002 0.00047 0.00049 0.00096 3.10141 D29 -3.11918 0.00004 0.00184 0.00033 0.00218 -3.11700 D30 -0.01025 0.00003 0.00119 0.00019 0.00138 -0.00888 D31 -0.07489 -0.00002 -0.00114 -0.00008 -0.00122 -0.07610 D32 3.09757 -0.00002 -0.00112 -0.00020 -0.00131 3.09626 D33 3.10005 -0.00000 -0.00046 0.00007 -0.00039 3.09966 D34 -0.01068 -0.00001 -0.00044 -0.00005 -0.00048 -0.01116 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002967 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-4.415133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144568 0.020826 0.110986 2 6 0 -0.024014 0.183030 1.569615 3 6 0 1.025788 0.003263 2.418950 4 6 0 2.320224 -0.253414 1.879731 5 6 0 2.563674 -0.322188 0.476803 6 6 0 1.525425 -0.144865 -0.387121 7 1 0 1.678080 -0.148562 -1.462042 8 1 0 3.575129 -0.483075 0.119471 9 17 0 3.622958 -0.439195 2.942430 10 1 0 0.903166 0.082371 3.493807 11 1 0 -1.016160 0.421599 1.940428 12 1 0 -0.424288 -0.882939 -0.188015 13 7 0 -0.662402 1.123863 -0.712851 14 8 0 -0.265326 1.320396 -1.840145 15 8 0 -1.613330 1.605663 -0.137793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477271 0.000000 3 C 2.470537 1.362267 0.000000 4 C 2.817294 2.404602 1.425554 0.000000 5 C 2.470537 2.854052 2.498588 1.425554 0.000000 6 C 1.477271 2.517359 2.854052 2.404602 1.362267 7 H 2.203354 3.492567 3.938353 3.404524 2.138584 8 H 3.467382 3.937061 3.467458 2.173947 1.084718 9 Cl 4.508646 3.946161 2.686092 1.691437 2.686092 10 H 3.467382 2.138296 1.084718 2.173947 3.467458 11 H 2.203354 1.085712 2.138584 3.404524 3.938353 12 H 1.108959 2.094224 3.111967 3.493454 3.111967 13 N 1.595807 2.549972 3.730135 4.185025 3.730135 14 O 2.379875 3.602540 4.641304 4.795771 4.008686 15 O 2.379875 2.732225 4.008686 4.795771 4.641304 6 7 8 9 10 6 C 0.000000 7 H 1.085712 0.000000 8 H 2.138296 2.492363 0.000000 9 Cl 3.946161 4.823524 2.823706 0.000000 10 H 3.937061 5.021380 4.341113 2.823706 0.000000 11 H 3.492567 4.377307 5.021380 4.823524 2.492363 12 H 2.094224 2.565620 4.031101 5.135834 4.031101 13 N 2.549972 2.767347 4.607785 5.845386 4.607785 14 O 2.732225 2.465284 4.673510 6.409987 5.599029 15 O 3.602540 3.957818 5.599029 6.409987 4.673510 11 12 13 14 15 11 H 0.000000 12 H 2.565620 0.000000 13 N 2.767347 2.087919 0.000000 14 O 3.957818 2.758529 1.211233 0.000000 15 O 2.465284 2.758529 1.211233 2.190090 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386581 1.200232 0.000000 2 6 0 -0.286094 0.433448 1.258679 3 6 0 -0.286094 -0.928786 1.249294 4 6 0 -0.290120 -1.615410 -0.000000 5 6 0 -0.286094 -0.928786 -1.249294 6 6 0 -0.286094 0.433448 -1.258679 7 1 0 -0.241080 0.991921 -2.188654 8 1 0 -0.251473 -1.500355 -2.170557 9 17 0 -0.253631 -3.306453 -0.000000 10 1 0 -0.251473 -1.500355 2.170557 11 1 0 -0.241080 0.991921 2.188654 12 1 0 -1.373604 1.705777 0.000000 13 7 0 0.564930 2.481335 0.000000 14 8 0 0.852649 2.911661 -1.095045 15 8 0 0.852649 2.911661 1.095045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493500 0.5864786 0.5173757 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.2423146367 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.52D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000606 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618853162 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000029902 0.000037317 0.000017424 2 6 -0.000017934 0.000012200 -0.000020746 3 6 0.000009498 -0.000021472 0.000007014 4 6 0.000008501 0.000010380 0.000004992 5 6 0.000005570 -0.000020641 0.000011974 6 6 -0.000022241 0.000013112 -0.000015307 7 1 0.000000596 0.000001824 -0.000000562 8 1 -0.000003010 -0.000013312 -0.000001037 9 17 0.000001413 0.000019002 -0.000002066 10 1 -0.000003856 -0.000013133 0.000000032 11 1 -0.000000101 0.000001971 0.000000318 12 1 -0.000001538 -0.000018883 0.000001947 13 7 -0.000039694 0.000012653 -0.000033552 14 8 -0.000009416 -0.000005037 0.000047445 15 8 0.000042309 -0.000015983 -0.000017876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047445 RMS 0.000017952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048047 RMS 0.000010268 Search for a local minimum. Step number 12 out of a maximum of 83 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 5 6 7 8 9 10 11 12 DE= -7.12D-07 DEPred=-4.42D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.96D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00402 0.01592 0.01658 0.01843 Eigenvalues --- 0.02333 0.02957 0.02973 0.03212 0.03331 Eigenvalues --- 0.04797 0.06998 0.09284 0.13748 0.15561 Eigenvalues --- 0.15986 0.15993 0.16168 0.18498 0.20620 Eigenvalues --- 0.21949 0.22865 0.24989 0.25000 0.31373 Eigenvalues --- 0.31997 0.32284 0.33087 0.33192 0.33218 Eigenvalues --- 0.33221 0.33323 0.35659 0.52186 0.53621 Eigenvalues --- 0.57222 0.60723 1.10011 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-9.26628347D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.40247 -0.46987 0.06741 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029159 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.20D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79164 -0.00001 0.00000 -0.00003 -0.00002 2.79161 R2 2.79164 -0.00001 0.00000 -0.00003 -0.00002 2.79161 R3 2.09563 0.00002 -0.00000 0.00006 0.00006 2.09569 R4 3.01564 -0.00000 -0.00013 -0.00007 -0.00019 3.01545 R5 2.57431 0.00002 -0.00009 0.00008 -0.00000 2.57431 R6 2.05170 0.00000 0.00001 -0.00000 0.00001 2.05170 R7 2.69391 0.00000 0.00009 -0.00005 0.00004 2.69395 R8 2.04982 -0.00000 0.00001 -0.00000 0.00000 2.04982 R9 2.69391 0.00000 0.00009 -0.00005 0.00004 2.69395 R10 3.19635 -0.00000 -0.00013 0.00008 -0.00005 3.19630 R11 2.57431 0.00002 -0.00009 0.00008 -0.00000 2.57431 R12 2.04982 -0.00000 0.00001 -0.00000 0.00000 2.04982 R13 2.05170 0.00000 0.00001 -0.00000 0.00001 2.05170 R14 2.28890 -0.00005 -0.00001 -0.00001 -0.00003 2.28887 R15 2.28890 -0.00005 -0.00001 -0.00001 -0.00003 2.28887 A1 2.03970 0.00001 -0.00004 0.00007 0.00003 2.03973 A2 1.87252 -0.00001 -0.00012 -0.00009 -0.00020 1.87232 A3 1.95642 -0.00000 0.00013 0.00000 0.00013 1.95655 A4 1.87252 -0.00001 -0.00012 -0.00009 -0.00020 1.87232 A5 1.95642 -0.00000 0.00013 0.00000 0.00013 1.95655 A6 1.73627 0.00000 -0.00002 0.00008 0.00006 1.73634 A7 2.10967 -0.00000 0.00003 -0.00005 -0.00002 2.10965 A8 2.05515 0.00000 -0.00004 0.00004 -0.00001 2.05515 A9 2.11797 0.00000 0.00001 0.00001 0.00002 2.11799 A10 2.08023 0.00000 0.00002 -0.00001 0.00001 2.08024 A11 2.11889 -0.00000 0.00008 -0.00007 0.00001 2.11891 A12 2.08357 0.00000 -0.00011 0.00008 -0.00003 2.08353 A13 2.13649 -0.00000 -0.00008 0.00005 -0.00003 2.13646 A14 2.07314 0.00000 0.00004 -0.00002 0.00002 2.07316 A15 2.07314 0.00000 0.00004 -0.00002 0.00002 2.07316 A16 2.08023 0.00000 0.00002 -0.00001 0.00001 2.08024 A17 2.08357 0.00000 -0.00011 0.00008 -0.00003 2.08353 A18 2.11889 -0.00000 0.00008 -0.00007 0.00001 2.11891 A19 2.10967 -0.00000 0.00003 -0.00005 -0.00002 2.10965 A20 2.05515 0.00000 -0.00004 0.00004 -0.00001 2.05515 A21 2.11797 0.00000 0.00001 0.00001 0.00002 2.11799 A22 2.01181 -0.00000 -0.00004 0.00004 0.00000 2.01181 A23 2.01181 -0.00000 -0.00004 0.00004 0.00000 2.01181 A24 2.25842 0.00000 0.00006 -0.00006 0.00000 2.25842 D1 -0.15198 0.00000 -0.00014 0.00002 -0.00011 -0.15209 D2 3.01931 0.00000 -0.00019 0.00022 0.00003 3.01934 D3 1.95000 -0.00000 -0.00040 -0.00011 -0.00051 1.94949 D4 -1.16190 -0.00000 -0.00046 0.00009 -0.00036 -1.16227 D5 -2.44454 -0.00000 -0.00042 -0.00006 -0.00048 -2.44502 D6 0.72675 -0.00000 -0.00048 0.00014 -0.00033 0.72641 D7 0.15198 -0.00000 0.00014 -0.00002 0.00011 0.15209 D8 -3.01931 -0.00000 0.00019 -0.00022 -0.00003 -3.01934 D9 -1.95000 0.00000 0.00040 0.00011 0.00051 -1.94949 D10 1.16190 0.00000 0.00046 -0.00009 0.00036 1.16227 D11 2.44454 0.00000 0.00042 0.00006 0.00048 2.44502 D12 -0.72675 0.00000 0.00048 -0.00014 0.00033 -0.72641 D13 2.76113 0.00000 0.00025 -0.00010 0.00015 2.76128 D14 -0.42722 0.00001 -0.00006 0.00021 0.00015 -0.42707 D15 0.42722 -0.00001 0.00006 -0.00021 -0.00015 0.42707 D16 -2.76113 -0.00000 -0.00025 0.00010 -0.00015 -2.76128 D17 -1.54742 -0.00000 0.00016 -0.00016 -0.00000 -1.54742 D18 1.54742 0.00000 -0.00016 0.00016 0.00000 1.54742 D19 0.07610 0.00000 0.00039 0.00004 0.00042 0.07652 D20 -3.09966 0.00000 0.00010 0.00009 0.00019 -3.09947 D21 -3.09626 0.00000 0.00044 -0.00017 0.00027 -3.09599 D22 0.01116 -0.00000 0.00016 -0.00012 0.00004 0.01120 D23 0.00672 -0.00001 -0.00065 -0.00011 -0.00076 0.00596 D24 3.11700 -0.00001 -0.00077 -0.00012 -0.00089 3.11611 D25 -3.10141 -0.00001 -0.00038 -0.00016 -0.00053 -3.10194 D26 0.00888 -0.00001 -0.00050 -0.00017 -0.00067 0.00821 D27 -0.00672 0.00001 0.00065 0.00011 0.00076 -0.00596 D28 3.10141 0.00001 0.00038 0.00016 0.00053 3.10194 D29 -3.11700 0.00001 0.00077 0.00012 0.00089 -3.11611 D30 -0.00888 0.00001 0.00050 0.00017 0.00067 -0.00821 D31 -0.07610 -0.00000 -0.00039 -0.00004 -0.00042 -0.07652 D32 3.09626 -0.00000 -0.00044 0.00017 -0.00027 3.09599 D33 3.09966 -0.00000 -0.00010 -0.00009 -0.00019 3.09947 D34 -0.01116 0.00000 -0.00016 0.00012 -0.00004 -0.01120 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.510934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4773 -DE/DX = 0.0 ! ! R3 R(1,12) 1.109 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4256 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4256 -DE/DX = 0.0 ! ! R10 R(4,9) 1.6914 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3623 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2112 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8663 -DE/DX = 0.0 ! ! A2 A(2,1,12) 107.2875 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.0944 -DE/DX = 0.0 ! ! A4 A(6,1,12) 107.2875 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.0944 -DE/DX = 0.0 ! ! A6 A(12,1,13) 99.4811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8753 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.7516 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3506 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1882 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4037 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3795 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.412 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7822 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.7822 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1882 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3795 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.4037 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8753 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.7516 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3506 -DE/DX = 0.0 ! ! A22 A(1,13,14) 115.2679 -DE/DX = 0.0 ! ! A23 A(1,13,15) 115.2679 -DE/DX = 0.0 ! ! A24 A(14,13,15) 129.3978 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -8.7076 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 172.9937 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 111.7266 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -66.5721 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -140.0617 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 41.6396 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.7076 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.9937 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -111.7266 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 66.5721 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 140.0617 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -41.6396 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 158.2011 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -24.478 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) 24.478 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) -158.2011 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -88.6605 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 88.6605 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 4.3603 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -177.5973 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -177.4027 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 0.6396 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3848 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.5911 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -177.6977 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.5086 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.3848 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 177.6977 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.5911 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.5086 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -4.3603 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.4027 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 177.5973 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.6396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144568 0.020826 0.110986 2 6 0 -0.024014 0.183030 1.569615 3 6 0 1.025788 0.003263 2.418950 4 6 0 2.320224 -0.253414 1.879731 5 6 0 2.563674 -0.322188 0.476803 6 6 0 1.525425 -0.144865 -0.387121 7 1 0 1.678080 -0.148562 -1.462042 8 1 0 3.575129 -0.483075 0.119471 9 17 0 3.622958 -0.439195 2.942430 10 1 0 0.903166 0.082371 3.493807 11 1 0 -1.016160 0.421599 1.940428 12 1 0 -0.424288 -0.882939 -0.188015 13 7 0 -0.662402 1.123863 -0.712851 14 8 0 -0.265326 1.320396 -1.840145 15 8 0 -1.613330 1.605663 -0.137793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477271 0.000000 3 C 2.470537 1.362267 0.000000 4 C 2.817294 2.404602 1.425554 0.000000 5 C 2.470537 2.854052 2.498588 1.425554 0.000000 6 C 1.477271 2.517359 2.854052 2.404602 1.362267 7 H 2.203354 3.492567 3.938353 3.404524 2.138584 8 H 3.467382 3.937061 3.467458 2.173947 1.084718 9 Cl 4.508646 3.946161 2.686092 1.691437 2.686092 10 H 3.467382 2.138296 1.084718 2.173947 3.467458 11 H 2.203354 1.085712 2.138584 3.404524 3.938353 12 H 1.108959 2.094224 3.111967 3.493454 3.111967 13 N 1.595807 2.549972 3.730135 4.185025 3.730135 14 O 2.379875 3.602540 4.641304 4.795771 4.008686 15 O 2.379875 2.732225 4.008686 4.795771 4.641304 6 7 8 9 10 6 C 0.000000 7 H 1.085712 0.000000 8 H 2.138296 2.492363 0.000000 9 Cl 3.946161 4.823524 2.823706 0.000000 10 H 3.937061 5.021380 4.341113 2.823706 0.000000 11 H 3.492567 4.377307 5.021380 4.823524 2.492363 12 H 2.094224 2.565620 4.031101 5.135834 4.031101 13 N 2.549972 2.767347 4.607785 5.845386 4.607785 14 O 2.732225 2.465284 4.673510 6.409987 5.599029 15 O 3.602540 3.957818 5.599029 6.409987 4.673510 11 12 13 14 15 11 H 0.000000 12 H 2.565620 0.000000 13 N 2.767347 2.087919 0.000000 14 O 3.957818 2.758529 1.211233 0.000000 15 O 2.465284 2.758529 1.211233 2.190090 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386581 1.200232 -0.000000 2 6 0 -0.286094 0.433448 1.258679 3 6 0 -0.286094 -0.928786 1.249294 4 6 0 -0.290120 -1.615410 0.000000 5 6 0 -0.286094 -0.928786 -1.249294 6 6 0 -0.286094 0.433448 -1.258679 7 1 0 -0.241080 0.991921 -2.188654 8 1 0 -0.251473 -1.500355 -2.170557 9 17 0 -0.253631 -3.306453 0.000000 10 1 0 -0.251473 -1.500355 2.170557 11 1 0 -0.241080 0.991921 2.188654 12 1 0 -1.373604 1.705777 -0.000000 13 7 0 0.564930 2.481335 -0.000000 14 8 0 0.852649 2.911661 -1.095045 15 8 0 0.852649 2.911661 1.095045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493500 0.5864786 0.5173757 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.76958 -19.37370 -19.37369 -14.76301 -10.51201 Alpha occ. eigenvalues -- -10.46397 -10.44542 -10.44542 -10.42470 -10.42470 Alpha occ. eigenvalues -- -9.68559 -7.44952 -7.44114 -7.43811 -1.41808 Alpha occ. eigenvalues -- -1.25418 -1.12441 -1.07159 -0.98937 -0.98222 Alpha occ. eigenvalues -- -0.87053 -0.83885 -0.80299 -0.74942 -0.73485 Alpha occ. eigenvalues -- -0.70665 -0.70363 -0.68271 -0.68154 -0.65626 Alpha occ. eigenvalues -- -0.64036 -0.61174 -0.59588 -0.57472 -0.51753 Alpha occ. eigenvalues -- -0.51583 -0.50011 -0.49081 -0.47676 -0.47638 Alpha virt. eigenvalues -- -0.33484 -0.23790 -0.22435 -0.15697 -0.15045 Alpha virt. eigenvalues -- -0.09404 -0.04964 -0.04844 -0.03686 -0.01099 Alpha virt. eigenvalues -- 0.00092 0.02294 0.04787 0.07409 0.08027 Alpha virt. eigenvalues -- 0.10610 0.19661 0.20312 0.23195 0.23510 Alpha virt. eigenvalues -- 0.25147 0.29005 0.29106 0.30289 0.32104 Alpha virt. eigenvalues -- 0.34970 0.35348 0.36463 0.38300 0.38976 Alpha virt. eigenvalues -- 0.40283 0.40507 0.43198 0.43270 0.48190 Alpha virt. eigenvalues -- 0.51545 0.54005 0.55541 0.56355 0.60929 Alpha virt. eigenvalues -- 0.61423 0.63487 0.65635 0.65718 0.66165 Alpha virt. eigenvalues -- 0.66892 0.67036 0.69181 0.70505 0.72832 Alpha virt. eigenvalues -- 0.74484 0.76956 0.77959 0.79313 0.81368 Alpha virt. eigenvalues -- 0.84066 0.87895 0.90080 0.91238 0.93005 Alpha virt. eigenvalues -- 0.93765 0.97087 1.04899 1.08969 1.13838 Alpha virt. eigenvalues -- 1.17868 1.18500 1.21385 1.23329 1.25659 Alpha virt. eigenvalues -- 1.26835 1.32069 1.32779 1.36185 1.48107 Alpha virt. eigenvalues -- 1.48321 1.51819 1.52546 1.62177 1.62710 Alpha virt. eigenvalues -- 1.63937 1.68490 1.69808 1.72906 1.75545 Alpha virt. eigenvalues -- 1.77992 1.80070 1.81742 1.84780 1.85537 Alpha virt. eigenvalues -- 1.93247 1.94589 1.94593 1.98314 1.98624 Alpha virt. eigenvalues -- 2.02881 2.10150 2.15207 2.26586 2.29898 Alpha virt. eigenvalues -- 2.32802 2.34736 2.37946 2.39359 2.49747 Alpha virt. eigenvalues -- 2.49834 2.54260 2.55876 2.65414 2.68846 Alpha virt. eigenvalues -- 2.72781 2.79649 2.87458 3.05742 3.48551 Alpha virt. eigenvalues -- 3.64670 3.71933 3.81236 3.89649 3.94592 Alpha virt. eigenvalues -- 4.07803 4.08746 4.20798 4.44663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373696 0.342210 -0.032395 -0.036963 -0.032395 0.342210 2 C 0.342210 4.957397 0.534279 -0.009954 -0.015523 -0.052534 3 C -0.032395 0.534279 4.937534 0.435351 -0.060814 -0.015523 4 C -0.036963 -0.009954 0.435351 4.988844 0.435351 -0.009954 5 C -0.032395 -0.015523 -0.060814 0.435351 4.937534 0.534279 6 C 0.342210 -0.052534 -0.015523 -0.009954 0.534279 4.957397 7 H -0.034018 0.003176 0.000176 0.003597 -0.022504 0.356382 8 H 0.004185 -0.000184 0.003703 -0.039111 0.373274 -0.032400 9 Cl 0.000196 0.004413 -0.070436 0.317752 -0.070436 0.004413 10 H 0.004185 -0.032400 0.373274 -0.039111 0.003703 -0.000184 11 H -0.034018 0.356382 -0.022504 0.003597 0.000176 0.003176 12 H 0.340970 -0.022901 -0.001011 0.000359 -0.001011 -0.022901 13 N 0.162443 -0.027045 0.001491 -0.000205 0.001491 -0.027045 14 O -0.106873 0.003825 0.000018 -0.000001 0.001056 0.008331 15 O -0.106873 0.008331 0.001056 -0.000001 0.000018 0.003825 7 8 9 10 11 12 1 C -0.034018 0.004185 0.000196 0.004185 -0.034018 0.340970 2 C 0.003176 -0.000184 0.004413 -0.032400 0.356382 -0.022901 3 C 0.000176 0.003703 -0.070436 0.373274 -0.022504 -0.001011 4 C 0.003597 -0.039111 0.317752 -0.039111 0.003597 0.000359 5 C -0.022504 0.373274 -0.070436 0.003703 0.000176 -0.001011 6 C 0.356382 -0.032400 0.004413 -0.000184 0.003176 -0.022901 7 H 0.425092 -0.004079 -0.000097 0.000006 -0.000083 -0.000420 8 H -0.004079 0.451105 -0.001062 -0.000068 0.000006 -0.000120 9 Cl -0.000097 -0.001062 16.570928 -0.001062 -0.000097 0.000024 10 H 0.000006 -0.000068 -0.001062 0.451105 -0.004079 -0.000120 11 H -0.000083 0.000006 -0.000097 -0.004079 0.425092 -0.000420 12 H -0.000420 -0.000120 0.000024 -0.000120 -0.000420 0.422472 13 N -0.003637 -0.000024 0.000004 -0.000024 -0.003637 -0.022611 14 O 0.010754 0.000002 -0.000000 0.000001 0.000123 -0.001025 15 O 0.000123 0.000001 -0.000000 0.000002 0.010754 -0.001025 13 14 15 1 C 0.162443 -0.106873 -0.106873 2 C -0.027045 0.003825 0.008331 3 C 0.001491 0.000018 0.001056 4 C -0.000205 -0.000001 -0.000001 5 C 0.001491 0.001056 0.000018 6 C -0.027045 0.008331 0.003825 7 H -0.003637 0.010754 0.000123 8 H -0.000024 0.000002 0.000001 9 Cl 0.000004 -0.000000 -0.000000 10 H -0.000024 0.000001 0.000002 11 H -0.003637 0.000123 0.010754 12 H -0.022611 -0.001025 -0.001025 13 N 5.807960 0.299893 0.299893 14 O 0.299893 8.160561 -0.084965 15 O 0.299893 -0.084965 8.160561 Mulliken charges: 1 1 C -0.186560 2 C -0.049474 3 C -0.084199 4 C -0.049552 5 C -0.084199 6 C -0.049474 7 H 0.265530 8 H 0.244773 9 Cl 0.245461 10 H 0.244773 11 H 0.265530 12 H 0.309739 13 N 0.511052 14 O -0.291700 15 O -0.291700 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123179 2 C 0.216057 3 C 0.160573 4 C -0.049552 5 C 0.160573 6 C 0.216057 9 Cl 0.245461 13 N 0.511052 14 O -0.291700 15 O -0.291700 Electronic spatial extent (au): = 1927.8756 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7160 Y= -2.8774 Z= 0.0000 Tot= 3.9568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5722 YY= -47.5139 ZZ= -49.4543 XY= -3.6639 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3921 YY= 4.6662 ZZ= 2.7258 XY= -3.6639 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5462 YYY= -44.0511 ZZZ= -0.0000 XYY= -13.9641 XXY= 5.4566 XXZ= -0.0000 XZZ= -2.9558 YZZ= -4.9732 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.8444 YYYY= -1621.4797 ZZZZ= -315.4305 XXXY= -133.5946 XXXZ= -0.0000 YYYX= -154.0822 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -316.6324 XXZZ= -91.7627 YYZZ= -355.8346 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -47.7878 N-N= 5.672423146367D+02 E-N=-3.229675779294D+03 KE= 8.912146180457D+02 Symmetry A' KE= 6.857008637579D+02 Symmetry A" KE= 2.055137542878D+02 B after Tr= 0.085348 0.167643 0.039491 Rot= 0.999925 0.007537 -0.001595 -0.009518 Ang= 1.40 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 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 Cl,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 N,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 O,13,B14,1,A13,2,D12,0 Variables: B1=1.47727082 B2=1.36226654 B3=1.42555381 B4=1.42555381 B5=1.36226654 B6=1.0857122 B7=1.08471822 B8=1.69143692 B9=1.08471822 B10=1.0857122 B11=1.10895914 B12=1.59580743 B13=1.21123324 B14=1.21123324 A1=120.8753482 A2=119.18822388 A3=122.4119527 A4=119.18822388 A5=121.35060704 A6=119.37952428 A7=118.782171 A8=121.40365184 A9=117.75157803 A10=107.28749493 A11=112.09444636 A12=115.26793966 A13=115.26793966 D1=4.36032772 D2=0.38483971 D3=-0.38483971 D4=177.40271013 D5=177.69766615 D6=178.59107553 D7=-177.59733184 D8=172.99374753 D9=111.72656442 D10=-140.06168569 D11=158.20107338 D12=-24.47802578 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H5O2NCl(+ 1) para arenium nitration of chlorobenzene Cs\\1,1\C,0.1445682937,0.02 08258952,0.1109863289\C,-0.0240141644,0.1830303016,1.5696154021\C,1.02 57883087,0.0032627917,2.4189495796\C,2.3202241889,-0.2534136612,1.8797 31045\C,2.5636737611,-0.3221875085,0.4768033415\C,1.5254247087,-0.1448 649558,-0.3871212807\H,1.6780803549,-0.1485617257,-1.462041541\H,3.575 1292784,-0.4830752763,0.1194709028\Cl,3.6229576891,-0.4391946131,2.942 4303023\H,0.903166205,0.082370728,3.4938074136\H,-1.0161602021,0.42159 86829,1.9404284896\H,-0.4242877436,-0.8829391408,-0.1880152656\N,-0.66 24024244,1.123863425,-0.7128509248\O,-0.2653259322,1.3203956271,-1.840 1447312\O,-1.6133303102,1.6056629262,-0.1377932149\\Version=ES64L-G16R evC.01\State=1-A'\HF=-896.6188532\RMSD=4.145e-09\RMSF=1.795e-05\Dipole =0.6712165,-1.1985451,0.732345\Quadrupole=3.3872633,-5.9159412,2.52867 79,0.4825081,0.9966065,1.71302\PG=CS [SG(C2H1Cl1N1),X(C4H4O2)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 19 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 47.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:05:24 2020. 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-13362/551917/Gau-9440.chk" -------------------------------------------------------- C6H5O2NCl(+1) para arenium nitration of chlorobenzene Cs -------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1445682937,0.0208258952,0.1109863289 C,0,-0.0240141644,0.1830303016,1.5696154021 C,0,1.0257883087,0.0032627917,2.4189495796 C,0,2.3202241889,-0.2534136612,1.879731045 C,0,2.5636737611,-0.3221875085,0.4768033415 C,0,1.5254247087,-0.1448649558,-0.3871212807 H,0,1.6780803549,-0.1485617257,-1.462041541 H,0,3.5751292784,-0.4830752763,0.1194709028 Cl,0,3.6229576891,-0.4391946131,2.9424303023 H,0,0.903166205,0.082370728,3.4938074136 H,0,-1.0161602021,0.4215986829,1.9404284896 H,0,-0.4242877436,-0.8829391408,-0.1880152656 N,0,-0.6624024244,1.123863425,-0.7128509248 O,0,-0.2653259322,1.3203956271,-1.8401447312 O,0,-1.6133303102,1.6056629262,-0.1377932149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4773 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.109 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3623 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4256 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.6914 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3623 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0847 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.2112 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.2112 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8663 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 107.2875 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 112.0944 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 107.2875 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 112.0944 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 99.4811 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8753 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.7516 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.3506 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.1882 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.4037 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.3795 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.412 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.7822 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.7822 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.1882 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.3795 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.4037 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.8753 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.7516 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.3506 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 115.2679 calculate D2E/DX2 analytically ! ! A23 A(1,13,15) 115.2679 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 129.3978 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -8.7076 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 172.9937 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 111.7266 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -66.5721 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -140.0617 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 41.6396 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 8.7076 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -172.9937 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -111.7266 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 66.5721 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 140.0617 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -41.6396 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,14) 158.2011 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) -24.478 calculate D2E/DX2 analytically ! ! D15 D(6,1,13,14) 24.478 calculate D2E/DX2 analytically ! ! D16 D(6,1,13,15) -158.2011 calculate D2E/DX2 analytically ! ! D17 D(12,1,13,14) -88.6605 calculate D2E/DX2 analytically ! ! D18 D(12,1,13,15) 88.6605 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 4.3603 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -177.5973 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) -177.4027 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) 0.6396 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.3848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 178.5911 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -177.6977 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.5086 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.3848 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 177.6977 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -178.5911 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -0.5086 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -4.3603 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 177.4027 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) 177.5973 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -0.6396 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 0.144568 0.020826 0.110986 2 6 0 -0.024014 0.183030 1.569615 3 6 0 1.025788 0.003263 2.418950 4 6 0 2.320224 -0.253414 1.879731 5 6 0 2.563674 -0.322188 0.476803 6 6 0 1.525425 -0.144865 -0.387121 7 1 0 1.678080 -0.148562 -1.462042 8 1 0 3.575129 -0.483075 0.119471 9 17 0 3.622958 -0.439195 2.942430 10 1 0 0.903166 0.082371 3.493807 11 1 0 -1.016160 0.421599 1.940428 12 1 0 -0.424288 -0.882939 -0.188015 13 7 0 -0.662402 1.123863 -0.712851 14 8 0 -0.265326 1.320396 -1.840145 15 8 0 -1.613330 1.605663 -0.137793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477271 0.000000 3 C 2.470537 1.362267 0.000000 4 C 2.817294 2.404602 1.425554 0.000000 5 C 2.470537 2.854052 2.498588 1.425554 0.000000 6 C 1.477271 2.517359 2.854052 2.404602 1.362267 7 H 2.203354 3.492567 3.938353 3.404524 2.138584 8 H 3.467382 3.937061 3.467458 2.173947 1.084718 9 Cl 4.508646 3.946161 2.686092 1.691437 2.686092 10 H 3.467382 2.138296 1.084718 2.173947 3.467458 11 H 2.203354 1.085712 2.138584 3.404524 3.938353 12 H 1.108959 2.094224 3.111967 3.493454 3.111967 13 N 1.595807 2.549972 3.730135 4.185025 3.730135 14 O 2.379875 3.602540 4.641304 4.795771 4.008686 15 O 2.379875 2.732225 4.008686 4.795771 4.641304 6 7 8 9 10 6 C 0.000000 7 H 1.085712 0.000000 8 H 2.138296 2.492363 0.000000 9 Cl 3.946161 4.823524 2.823706 0.000000 10 H 3.937061 5.021380 4.341113 2.823706 0.000000 11 H 3.492567 4.377307 5.021380 4.823524 2.492363 12 H 2.094224 2.565620 4.031101 5.135834 4.031101 13 N 2.549972 2.767347 4.607785 5.845386 4.607785 14 O 2.732225 2.465284 4.673510 6.409987 5.599029 15 O 3.602540 3.957818 5.599029 6.409987 4.673510 11 12 13 14 15 11 H 0.000000 12 H 2.565620 0.000000 13 N 2.767347 2.087919 0.000000 14 O 3.957818 2.758529 1.211233 0.000000 15 O 2.465284 2.758529 1.211233 2.190090 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386581 1.200232 0.000000 2 6 0 -0.286094 0.433448 1.258679 3 6 0 -0.286094 -0.928786 1.249294 4 6 0 -0.290120 -1.615410 -0.000000 5 6 0 -0.286094 -0.928786 -1.249294 6 6 0 -0.286094 0.433448 -1.258679 7 1 0 -0.241080 0.991921 -2.188654 8 1 0 -0.251473 -1.500355 -2.170557 9 17 0 -0.253631 -3.306453 -0.000000 10 1 0 -0.251473 -1.500355 2.170557 11 1 0 -0.241080 0.991921 2.188654 12 1 0 -1.373604 1.705777 0.000000 13 7 0 0.564930 2.481335 0.000000 14 8 0 0.852649 2.911661 -1.095045 15 8 0 0.852649 2.911661 1.095045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493500 0.5864786 0.5173757 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.2423146367 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 164 RedAO= T EigKep= 6.52D-04 NBF= 98 66 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 98 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/551917/Gau-9440.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=137427983. 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) = -896.618853162 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=137434383. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.50D-14 3.03D-09 XBig12= 2.93D+02 1.12D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.50D-14 3.03D-09 XBig12= 1.09D+02 4.11D+00. 33 vectors produced by pass 2 Test12= 1.50D-14 3.03D-09 XBig12= 1.32D+00 1.95D-01. 33 vectors produced by pass 3 Test12= 1.50D-14 3.03D-09 XBig12= 1.22D-02 1.72D-02. 33 vectors produced by pass 4 Test12= 1.50D-14 3.03D-09 XBig12= 3.91D-05 7.78D-04. 33 vectors produced by pass 5 Test12= 1.50D-14 3.03D-09 XBig12= 8.24D-08 3.92D-05. 17 vectors produced by pass 6 Test12= 1.50D-14 3.03D-09 XBig12= 9.79D-11 1.45D-06. 3 vectors produced by pass 7 Test12= 1.50D-14 3.03D-09 XBig12= 1.30D-13 5.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 33 vectors. Isotropic polarizability for W= 0.000000 92.60 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.76958 -19.37370 -19.37369 -14.76301 -10.51201 Alpha occ. eigenvalues -- -10.46397 -10.44542 -10.44542 -10.42470 -10.42470 Alpha occ. eigenvalues -- -9.68559 -7.44952 -7.44114 -7.43811 -1.41808 Alpha occ. eigenvalues -- -1.25418 -1.12441 -1.07159 -0.98937 -0.98222 Alpha occ. eigenvalues -- -0.87053 -0.83885 -0.80299 -0.74942 -0.73485 Alpha occ. eigenvalues -- -0.70665 -0.70363 -0.68271 -0.68154 -0.65626 Alpha occ. eigenvalues -- -0.64036 -0.61174 -0.59588 -0.57472 -0.51753 Alpha occ. eigenvalues -- -0.51583 -0.50011 -0.49081 -0.47676 -0.47638 Alpha virt. eigenvalues -- -0.33484 -0.23790 -0.22435 -0.15697 -0.15045 Alpha virt. eigenvalues -- -0.09404 -0.04964 -0.04844 -0.03686 -0.01099 Alpha virt. eigenvalues -- 0.00092 0.02294 0.04787 0.07409 0.08027 Alpha virt. eigenvalues -- 0.10610 0.19661 0.20312 0.23195 0.23510 Alpha virt. eigenvalues -- 0.25147 0.29005 0.29106 0.30289 0.32104 Alpha virt. eigenvalues -- 0.34970 0.35348 0.36463 0.38300 0.38976 Alpha virt. eigenvalues -- 0.40283 0.40507 0.43198 0.43270 0.48190 Alpha virt. eigenvalues -- 0.51545 0.54005 0.55541 0.56355 0.60929 Alpha virt. eigenvalues -- 0.61423 0.63487 0.65635 0.65718 0.66165 Alpha virt. eigenvalues -- 0.66892 0.67036 0.69181 0.70505 0.72832 Alpha virt. eigenvalues -- 0.74484 0.76956 0.77959 0.79313 0.81368 Alpha virt. eigenvalues -- 0.84066 0.87895 0.90080 0.91238 0.93005 Alpha virt. eigenvalues -- 0.93765 0.97087 1.04899 1.08969 1.13838 Alpha virt. eigenvalues -- 1.17868 1.18500 1.21385 1.23329 1.25659 Alpha virt. eigenvalues -- 1.26835 1.32069 1.32779 1.36185 1.48107 Alpha virt. eigenvalues -- 1.48321 1.51819 1.52546 1.62177 1.62710 Alpha virt. eigenvalues -- 1.63937 1.68490 1.69808 1.72906 1.75545 Alpha virt. eigenvalues -- 1.77992 1.80070 1.81742 1.84780 1.85537 Alpha virt. eigenvalues -- 1.93247 1.94589 1.94593 1.98314 1.98624 Alpha virt. eigenvalues -- 2.02881 2.10150 2.15207 2.26586 2.29898 Alpha virt. eigenvalues -- 2.32802 2.34736 2.37946 2.39359 2.49747 Alpha virt. eigenvalues -- 2.49834 2.54260 2.55876 2.65414 2.68846 Alpha virt. eigenvalues -- 2.72781 2.79649 2.87458 3.05742 3.48551 Alpha virt. eigenvalues -- 3.64670 3.71933 3.81236 3.89649 3.94592 Alpha virt. eigenvalues -- 4.07803 4.08746 4.20798 4.44663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373696 0.342210 -0.032395 -0.036963 -0.032395 0.342210 2 C 0.342210 4.957397 0.534279 -0.009954 -0.015523 -0.052534 3 C -0.032395 0.534279 4.937534 0.435351 -0.060814 -0.015523 4 C -0.036963 -0.009954 0.435351 4.988845 0.435351 -0.009954 5 C -0.032395 -0.015523 -0.060814 0.435351 4.937534 0.534279 6 C 0.342210 -0.052534 -0.015523 -0.009954 0.534279 4.957397 7 H -0.034018 0.003176 0.000176 0.003597 -0.022504 0.356382 8 H 0.004185 -0.000184 0.003703 -0.039111 0.373274 -0.032400 9 Cl 0.000196 0.004413 -0.070436 0.317752 -0.070436 0.004413 10 H 0.004185 -0.032400 0.373274 -0.039111 0.003703 -0.000184 11 H -0.034018 0.356382 -0.022504 0.003597 0.000176 0.003176 12 H 0.340970 -0.022901 -0.001011 0.000359 -0.001011 -0.022901 13 N 0.162443 -0.027045 0.001491 -0.000205 0.001491 -0.027045 14 O -0.106873 0.003825 0.000018 -0.000001 0.001056 0.008331 15 O -0.106873 0.008331 0.001056 -0.000001 0.000018 0.003825 7 8 9 10 11 12 1 C -0.034018 0.004185 0.000196 0.004185 -0.034018 0.340970 2 C 0.003176 -0.000184 0.004413 -0.032400 0.356382 -0.022901 3 C 0.000176 0.003703 -0.070436 0.373274 -0.022504 -0.001011 4 C 0.003597 -0.039111 0.317752 -0.039111 0.003597 0.000359 5 C -0.022504 0.373274 -0.070436 0.003703 0.000176 -0.001011 6 C 0.356382 -0.032400 0.004413 -0.000184 0.003176 -0.022901 7 H 0.425092 -0.004079 -0.000097 0.000006 -0.000083 -0.000420 8 H -0.004079 0.451105 -0.001062 -0.000068 0.000006 -0.000120 9 Cl -0.000097 -0.001062 16.570927 -0.001062 -0.000097 0.000024 10 H 0.000006 -0.000068 -0.001062 0.451105 -0.004079 -0.000120 11 H -0.000083 0.000006 -0.000097 -0.004079 0.425092 -0.000420 12 H -0.000420 -0.000120 0.000024 -0.000120 -0.000420 0.422472 13 N -0.003637 -0.000024 0.000004 -0.000024 -0.003637 -0.022611 14 O 0.010754 0.000002 -0.000000 0.000001 0.000123 -0.001025 15 O 0.000123 0.000001 -0.000000 0.000002 0.010754 -0.001025 13 14 15 1 C 0.162443 -0.106873 -0.106873 2 C -0.027045 0.003825 0.008331 3 C 0.001491 0.000018 0.001056 4 C -0.000205 -0.000001 -0.000001 5 C 0.001491 0.001056 0.000018 6 C -0.027045 0.008331 0.003825 7 H -0.003637 0.010754 0.000123 8 H -0.000024 0.000002 0.000001 9 Cl 0.000004 -0.000000 -0.000000 10 H -0.000024 0.000001 0.000002 11 H -0.003637 0.000123 0.010754 12 H -0.022611 -0.001025 -0.001025 13 N 5.807961 0.299893 0.299893 14 O 0.299893 8.160561 -0.084965 15 O 0.299893 -0.084965 8.160561 Mulliken charges: 1 1 C -0.186560 2 C -0.049474 3 C -0.084199 4 C -0.049553 5 C -0.084199 6 C -0.049474 7 H 0.265530 8 H 0.244773 9 Cl 0.245461 10 H 0.244773 11 H 0.265530 12 H 0.309739 13 N 0.511052 14 O -0.291700 15 O -0.291700 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123179 2 C 0.216057 3 C 0.160574 4 C -0.049553 5 C 0.160574 6 C 0.216057 9 Cl 0.245461 13 N 0.511052 14 O -0.291700 15 O -0.291700 APT charges: 1 1 C -0.381446 2 C 0.235888 3 C -0.377247 4 C 1.009070 5 C -0.377247 6 C 0.235888 7 H 0.128748 8 H 0.113256 9 Cl -0.280006 10 H 0.113256 11 H 0.128748 12 H 0.197361 13 N 1.473133 14 O -0.609701 15 O -0.609701 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184085 2 C 0.364636 3 C -0.263990 4 C 1.009070 5 C -0.263990 6 C 0.364636 9 Cl -0.280006 13 N 1.473133 14 O -0.609701 15 O -0.609701 Electronic spatial extent (au): = 1927.8756 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7160 Y= -2.8774 Z= 0.0000 Tot= 3.9568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5722 YY= -47.5139 ZZ= -49.4543 XY= -3.6639 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3921 YY= 4.6663 ZZ= 2.7258 XY= -3.6639 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5462 YYY= -44.0512 ZZZ= 0.0000 XYY= -13.9641 XXY= 5.4566 XXZ= 0.0000 XZZ= -2.9558 YZZ= -4.9732 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.8444 YYYY= -1621.4793 ZZZZ= -315.4305 XXXY= -133.5946 XXXZ= -0.0000 YYYX= -154.0821 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -316.6323 XXZZ= -91.7627 YYZZ= -355.8346 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -47.7878 N-N= 5.672423146367D+02 E-N=-3.229675777444D+03 KE= 8.912146162910D+02 Symmetry A' KE= 6.857008623046D+02 Symmetry A" KE= 2.055137539864D+02 Exact polarizability: 40.525 12.017 152.070 -0.000 0.000 85.217 Approx polarizability: 64.495 17.797 272.258 0.000 0.000 169.160 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9841 -1.8443 -1.6882 0.0023 0.0026 0.0038 Low frequencies --- 38.8888 58.3888 189.5861 Diagonal vibrational polarizability: 30.4669836 56.6002983 10.4020884 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 -- 38.8827 58.3887 189.5860 Red. masses -- 9.1660 9.6365 7.6916 Frc consts -- 0.0082 0.0194 0.1629 IR Inten -- 0.0421 5.6484 6.5808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 -0.22 0.07 -0.00 -0.00 -0.00 -0.20 2 6 0.17 -0.02 0.03 -0.29 0.06 -0.00 0.09 0.04 -0.20 3 6 0.18 -0.03 0.00 -0.21 0.06 0.00 0.20 0.06 -0.13 4 6 -0.00 0.00 -0.01 -0.08 0.06 -0.00 0.00 0.00 -0.08 5 6 -0.18 0.03 0.00 -0.21 0.06 -0.00 -0.20 -0.06 -0.13 6 6 -0.17 0.02 0.03 -0.29 0.06 0.00 -0.09 -0.04 -0.20 7 1 -0.30 0.03 0.03 -0.35 0.05 -0.01 -0.16 -0.09 -0.23 8 1 -0.32 0.04 -0.01 -0.20 0.06 -0.00 -0.37 -0.11 -0.11 9 17 0.00 0.00 -0.05 0.26 0.07 0.00 -0.00 0.00 0.18 10 1 0.32 -0.04 -0.01 -0.20 0.06 0.00 0.37 0.11 -0.11 11 1 0.30 -0.03 0.03 -0.35 0.05 0.01 0.16 0.09 -0.23 12 1 -0.00 0.00 0.20 -0.10 0.29 -0.00 -0.00 -0.00 -0.20 13 7 0.00 -0.00 0.01 0.09 -0.11 -0.00 -0.00 -0.00 0.04 14 8 0.38 -0.28 0.00 0.20 -0.19 0.00 0.10 0.23 0.17 15 8 -0.38 0.28 0.00 0.20 -0.19 -0.00 -0.10 -0.23 0.17 4 5 6 A' A' A" Frequencies -- 196.3682 290.5004 320.0456 Red. masses -- 6.3947 8.4968 5.3809 Frc consts -- 0.1453 0.4225 0.3247 IR Inten -- 0.6049 19.9960 0.2013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.03 0.00 0.18 -0.06 0.00 -0.00 -0.00 0.10 2 6 -0.10 0.04 0.00 0.22 0.03 0.05 0.08 -0.12 0.00 3 6 0.30 0.05 0.01 -0.06 0.06 0.05 -0.12 -0.10 -0.22 4 6 0.27 0.06 0.00 -0.12 0.16 0.00 -0.00 -0.00 -0.26 5 6 0.30 0.05 -0.01 -0.06 0.06 -0.05 0.12 0.10 -0.22 6 6 -0.10 0.04 -0.00 0.22 0.03 -0.05 -0.08 0.12 0.00 7 1 -0.26 0.05 -0.00 0.42 0.10 0.00 -0.20 0.26 0.08 8 1 0.43 0.05 0.00 -0.08 -0.01 -0.00 0.22 0.24 -0.30 9 17 -0.12 0.07 -0.00 0.03 0.24 -0.00 -0.00 -0.00 0.18 10 1 0.43 0.05 -0.00 -0.08 -0.01 0.00 -0.22 -0.24 -0.30 11 1 -0.26 0.05 0.00 0.42 0.10 -0.00 0.20 -0.26 0.08 12 1 -0.21 0.09 0.00 0.01 -0.35 0.00 -0.00 -0.00 0.26 13 7 -0.08 -0.08 -0.00 -0.14 -0.26 -0.00 -0.00 0.00 0.06 14 8 0.01 -0.15 0.00 -0.13 -0.24 -0.01 -0.05 -0.10 0.00 15 8 0.01 -0.15 -0.00 -0.13 -0.24 0.01 0.05 0.10 0.00 7 8 9 A" A' A" Frequencies -- 356.5747 462.3929 480.6133 Red. masses -- 3.2477 4.8917 5.6456 Frc consts -- 0.2433 0.6162 0.7683 IR Inten -- 0.3177 0.3375 0.3970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.14 -0.20 0.00 -0.00 0.00 0.14 2 6 0.20 0.01 -0.02 -0.12 -0.13 0.06 -0.05 -0.09 0.18 3 6 -0.19 0.01 0.06 -0.01 -0.11 0.06 0.05 -0.10 -0.01 4 6 0.00 -0.00 0.07 0.19 0.05 -0.00 -0.00 -0.00 -0.07 5 6 0.19 -0.01 0.06 -0.01 -0.11 -0.06 -0.05 0.10 -0.01 6 6 -0.20 -0.01 -0.02 -0.12 -0.13 -0.06 0.05 0.09 0.18 7 1 -0.51 -0.05 -0.06 -0.46 -0.09 -0.06 0.36 0.22 0.27 8 1 0.32 -0.04 0.08 -0.26 -0.21 -0.01 0.01 0.22 -0.08 9 17 -0.00 0.00 -0.03 -0.02 0.18 0.00 0.00 -0.00 0.03 10 1 -0.32 0.04 0.08 -0.26 -0.21 0.01 -0.01 -0.22 -0.08 11 1 0.51 0.05 -0.06 -0.46 -0.09 0.06 -0.36 -0.22 0.27 12 1 0.00 0.00 0.21 0.22 -0.04 0.00 -0.00 0.00 0.19 13 7 0.00 -0.00 -0.06 0.15 -0.03 -0.00 -0.00 -0.00 -0.22 14 8 0.06 0.10 -0.00 -0.03 0.08 0.01 0.15 0.22 -0.11 15 8 -0.06 -0.10 -0.00 -0.03 0.08 -0.01 -0.15 -0.22 -0.11 10 11 12 A' A" A' Frequencies -- 520.0124 596.4492 624.9260 Red. masses -- 4.2201 7.0494 4.2269 Frc consts -- 0.6724 1.4776 0.9726 IR Inten -- 6.2553 5.0903 39.1610 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.12 -0.00 0.00 -0.00 0.14 0.02 0.01 -0.00 2 6 -0.03 0.12 -0.00 0.04 0.28 0.22 -0.07 0.02 -0.02 3 6 -0.05 0.10 -0.03 -0.01 0.29 -0.19 0.09 0.03 -0.01 4 6 0.26 0.01 0.00 0.00 0.00 -0.14 -0.22 0.00 0.00 5 6 -0.05 0.10 0.03 0.01 -0.29 -0.19 0.09 0.03 0.01 6 6 -0.03 0.12 0.00 -0.04 -0.28 0.22 -0.07 0.02 0.02 7 1 -0.38 0.10 -0.02 -0.06 -0.14 0.30 0.11 0.03 0.03 8 1 -0.42 0.16 -0.02 0.07 -0.17 -0.27 0.40 0.05 0.01 9 17 -0.02 -0.12 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 10 1 -0.42 0.16 0.02 -0.07 0.17 -0.27 0.40 0.05 -0.01 11 1 -0.38 0.10 0.02 0.06 0.14 0.30 0.11 0.03 -0.03 12 1 0.21 0.07 -0.00 0.00 0.00 -0.10 0.31 0.54 -0.00 13 7 0.04 -0.10 0.00 0.00 -0.00 0.00 0.31 -0.19 0.00 14 8 -0.08 -0.05 -0.03 0.01 0.01 0.01 -0.13 0.03 -0.02 15 8 -0.08 -0.05 0.03 -0.01 -0.01 0.01 -0.13 0.03 0.02 13 14 15 A' A' A" Frequencies -- 718.9263 772.4737 790.3533 Red. masses -- 6.9869 4.1878 1.2509 Frc consts -- 2.1277 1.4723 0.4604 IR Inten -- 3.1290 14.1762 0.6541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.23 -0.00 -0.25 -0.02 0.00 -0.00 -0.00 -0.01 2 6 -0.02 0.10 0.31 0.08 0.00 -0.01 0.08 0.01 -0.03 3 6 0.03 0.08 0.25 -0.16 0.01 0.03 0.05 0.01 -0.00 4 6 -0.10 0.20 0.00 0.29 0.02 -0.00 0.00 -0.00 0.01 5 6 0.03 0.08 -0.25 -0.16 0.01 -0.03 -0.05 -0.01 -0.00 6 6 -0.02 0.10 -0.31 0.08 0.00 0.01 -0.08 -0.01 -0.03 7 1 -0.05 0.38 -0.15 0.57 0.06 0.07 0.50 -0.01 -0.00 8 1 0.08 -0.12 -0.14 0.03 0.02 -0.02 0.44 -0.04 0.03 9 17 0.01 -0.14 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 10 1 0.08 -0.12 0.14 0.03 0.02 0.02 -0.44 0.04 0.03 11 1 -0.05 0.38 0.15 0.57 0.06 -0.07 -0.50 0.01 -0.00 12 1 -0.04 -0.28 0.00 -0.12 0.21 -0.00 -0.00 0.00 0.30 13 7 -0.04 -0.06 0.00 0.12 -0.17 -0.00 0.00 -0.00 0.01 14 8 0.04 0.05 0.07 -0.02 0.07 0.07 -0.01 -0.01 0.01 15 8 0.04 0.05 -0.07 -0.02 0.07 -0.07 0.01 0.01 0.01 16 17 18 A' A' A' Frequencies -- 821.2453 879.2212 902.2044 Red. masses -- 9.6326 2.0703 2.6824 Frc consts -- 3.8277 0.9429 1.2864 IR Inten -- 273.2485 51.6467 110.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 -0.00 0.14 0.16 -0.00 -0.11 0.27 0.00 2 6 0.04 0.01 0.07 -0.08 -0.02 0.08 0.07 -0.03 0.12 3 6 -0.08 -0.02 0.12 -0.06 -0.04 0.02 0.05 -0.07 0.04 4 6 0.12 0.09 0.00 0.07 -0.02 -0.00 -0.04 -0.03 -0.00 5 6 -0.08 -0.02 -0.12 -0.06 -0.04 -0.02 0.05 -0.07 -0.04 6 6 0.04 0.01 -0.07 -0.08 -0.02 -0.08 0.07 -0.03 -0.12 7 1 0.29 0.07 -0.02 0.29 -0.12 -0.13 -0.14 -0.24 -0.27 8 1 0.09 -0.11 -0.06 0.56 -0.09 0.03 -0.44 -0.18 0.00 9 17 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 10 1 0.09 -0.11 0.06 0.56 -0.09 -0.03 -0.44 -0.18 -0.00 11 1 0.29 0.07 0.02 0.29 -0.12 0.13 -0.14 -0.24 0.27 12 1 0.13 0.35 -0.00 0.10 0.10 -0.00 -0.07 0.32 -0.00 13 7 0.21 0.41 -0.00 -0.07 0.00 -0.00 0.03 -0.05 -0.00 14 8 -0.08 -0.15 -0.35 0.01 -0.00 0.00 -0.01 0.01 -0.01 15 8 -0.08 -0.15 0.35 0.01 -0.00 -0.00 -0.01 0.01 0.01 19 20 21 A' A" A' Frequencies -- 993.7776 998.3080 1031.7547 Red. masses -- 3.6377 1.2530 1.3669 Frc consts -- 2.1167 0.7358 0.8573 IR Inten -- 6.3481 0.7821 10.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 2 6 -0.03 -0.04 -0.17 -0.05 -0.00 0.02 -0.09 0.00 0.02 3 6 0.03 -0.06 0.27 0.09 -0.02 0.01 0.07 0.00 -0.04 4 6 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 5 6 0.03 -0.06 -0.27 -0.09 0.02 0.01 0.07 0.00 0.04 6 6 -0.03 -0.04 0.17 0.05 0.00 0.02 -0.09 0.00 -0.02 7 1 0.11 0.20 0.33 -0.35 -0.02 -0.01 0.54 0.03 0.02 8 1 -0.13 0.15 -0.42 0.54 0.07 -0.00 -0.42 -0.04 0.05 9 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.13 0.15 0.42 -0.54 -0.07 -0.00 -0.42 -0.04 -0.05 11 1 0.11 0.20 -0.33 0.35 0.02 -0.01 0.54 0.03 -0.02 12 1 0.05 0.14 0.00 0.00 0.00 -0.36 0.10 0.11 0.00 13 7 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.00 14 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 23 24 A" A' A' Frequencies -- 1087.9727 1124.0454 1138.1399 Red. masses -- 1.5170 3.6062 1.3843 Frc consts -- 1.0580 2.6845 1.0565 IR Inten -- 8.9164 270.8122 60.7108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.11 0.01 0.03 0.00 -0.00 -0.08 0.00 2 6 -0.09 -0.01 -0.06 0.01 -0.07 -0.09 0.04 0.01 0.02 3 6 0.03 0.04 -0.03 -0.00 -0.02 -0.04 -0.01 0.01 0.00 4 6 -0.00 -0.00 0.04 -0.00 0.43 0.00 0.00 -0.06 0.00 5 6 -0.03 -0.04 -0.03 -0.00 -0.02 0.04 -0.01 0.01 -0.00 6 6 0.09 0.01 -0.06 0.01 -0.07 0.09 0.04 0.01 -0.02 7 1 -0.24 0.05 -0.06 -0.05 -0.17 0.04 -0.09 0.01 -0.02 8 1 0.08 -0.22 0.08 0.00 -0.44 0.31 0.02 0.06 -0.04 9 17 0.00 0.00 -0.00 0.00 -0.07 -0.00 -0.00 0.01 -0.00 10 1 -0.08 0.22 0.08 0.00 -0.44 -0.31 0.02 0.06 0.04 11 1 0.24 -0.05 -0.06 -0.05 -0.17 -0.04 -0.09 0.01 0.02 12 1 -0.00 -0.00 0.84 0.17 0.33 0.00 0.49 0.84 -0.00 13 7 0.00 -0.00 -0.01 -0.03 0.02 -0.00 -0.06 0.06 0.00 14 8 0.01 0.01 -0.01 -0.00 -0.01 0.04 -0.00 -0.03 0.06 15 8 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.03 -0.06 25 26 27 A" A' A" Frequencies -- 1155.7772 1228.7372 1318.7726 Red. masses -- 1.1751 1.1770 1.5408 Frc consts -- 0.9249 1.0470 1.5789 IR Inten -- 2.5687 1.2231 17.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.00 0.03 -0.00 0.00 -0.00 0.17 2 6 0.02 -0.04 -0.03 0.01 0.05 0.00 0.02 -0.04 -0.01 3 6 -0.00 0.03 -0.03 -0.00 -0.05 -0.01 -0.00 -0.01 0.01 4 6 -0.00 -0.00 0.06 0.00 -0.06 0.00 -0.00 -0.00 -0.13 5 6 0.00 -0.03 -0.03 -0.00 -0.05 0.01 0.00 0.01 0.01 6 6 -0.02 0.04 -0.03 0.01 0.05 -0.00 -0.02 0.04 -0.01 7 1 0.02 0.48 0.23 -0.06 0.48 0.24 0.07 -0.39 -0.26 8 1 0.01 -0.33 0.15 0.01 -0.39 0.22 0.00 -0.36 0.25 9 17 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 10 1 -0.01 0.33 0.15 0.01 -0.39 -0.22 -0.00 0.36 0.25 11 1 -0.02 -0.48 0.23 -0.06 0.48 -0.24 -0.07 0.39 -0.26 12 1 -0.00 -0.00 -0.41 -0.00 0.04 -0.00 -0.00 -0.00 -0.35 13 7 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 15 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 28 29 30 A" A' A' Frequencies -- 1376.2778 1379.8810 1469.8401 Red. masses -- 2.5281 6.4382 1.7510 Frc consts -- 2.8213 7.2227 2.2288 IR Inten -- 1.2420 242.2374 126.3294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.26 0.02 0.06 0.00 -0.01 0.06 0.00 2 6 0.01 0.03 -0.10 -0.01 0.07 -0.01 0.01 -0.08 0.08 3 6 -0.00 0.00 -0.05 -0.00 -0.02 0.04 -0.00 -0.07 -0.09 4 6 -0.00 -0.00 0.21 0.00 -0.06 0.00 -0.00 0.10 -0.00 5 6 0.00 -0.00 -0.05 -0.00 -0.02 -0.04 -0.00 -0.07 0.09 6 6 -0.01 -0.03 -0.10 -0.01 0.07 0.01 0.01 -0.08 -0.08 7 1 0.07 -0.10 -0.15 0.07 -0.16 -0.13 -0.03 0.40 0.20 8 1 -0.00 0.45 -0.34 -0.00 -0.19 0.06 -0.00 0.46 -0.23 9 17 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 10 1 0.00 -0.45 -0.34 -0.00 -0.19 -0.06 -0.00 0.46 0.23 11 1 -0.07 0.10 -0.15 0.07 -0.16 0.13 -0.03 0.40 -0.20 12 1 0.00 0.00 -0.40 -0.31 -0.58 -0.00 -0.04 0.00 -0.00 13 7 -0.00 -0.00 0.00 0.25 0.30 -0.00 0.03 0.04 0.00 14 8 0.01 0.01 -0.01 -0.10 -0.14 0.28 -0.01 -0.02 0.03 15 8 -0.01 -0.01 -0.01 -0.10 -0.14 -0.28 -0.01 -0.02 -0.03 31 32 33 A" A" A' Frequencies -- 1470.6225 1550.7612 1657.3876 Red. masses -- 4.1101 5.9881 5.8220 Frc consts -- 5.2372 8.4845 9.4226 IR Inten -- 52.2979 63.5180 252.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 0.00 -0.00 0.10 -0.00 0.08 -0.00 2 6 0.01 -0.01 0.12 -0.01 0.35 -0.09 0.00 -0.31 0.05 3 6 -0.00 -0.15 -0.22 0.00 -0.29 0.03 -0.00 0.32 0.05 4 6 -0.00 0.00 0.30 0.00 -0.00 -0.10 0.00 -0.12 -0.00 5 6 0.00 0.15 -0.22 -0.00 0.29 0.03 -0.00 0.32 -0.05 6 6 -0.01 0.01 0.12 0.01 -0.35 -0.09 0.00 -0.31 -0.05 7 1 0.02 -0.39 -0.09 -0.01 0.26 0.31 -0.02 0.22 0.30 8 1 -0.01 -0.42 0.12 -0.02 -0.09 0.31 -0.01 -0.21 0.31 9 17 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 10 1 0.01 0.42 0.12 0.02 0.09 0.31 -0.01 -0.21 -0.31 11 1 -0.02 0.39 -0.09 0.01 -0.26 0.31 -0.02 0.22 -0.30 12 1 -0.00 -0.00 -0.01 0.00 0.00 0.08 -0.01 0.01 -0.00 13 7 0.00 0.00 -0.03 0.00 -0.00 -0.01 0.02 0.04 -0.00 14 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 15 8 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 34 35 36 A" A' A" Frequencies -- 1741.3245 2963.3513 3234.2647 Red. masses -- 14.2652 1.0783 1.0888 Frc consts -- 25.4853 5.5790 6.7106 IR Inten -- 239.7565 51.5686 1.4478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.07 0.04 0.00 -0.00 0.00 0.00 2 6 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 3 6 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.04 4 6 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.02 0.04 6 6 -0.01 -0.02 0.02 -0.00 0.00 0.00 0.00 0.02 -0.04 7 1 0.01 -0.08 0.01 0.00 0.01 -0.01 -0.02 -0.27 0.45 8 1 0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.01 -0.25 -0.40 9 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 0.04 0.02 -0.00 -0.00 0.00 -0.01 0.25 -0.40 11 1 -0.01 0.08 0.01 0.00 0.01 0.01 0.02 0.27 0.45 12 1 0.00 -0.00 0.06 0.88 -0.47 -0.00 0.00 -0.00 -0.00 13 7 0.00 0.00 0.82 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 0.09 0.13 -0.35 0.00 0.00 -0.00 0.00 0.00 0.00 15 8 -0.09 -0.13 -0.35 0.00 0.00 0.00 -0.00 -0.00 0.00 37 38 39 A' A" A' Frequencies -- 3234.4932 3244.0812 3245.6209 Red. masses -- 1.0906 1.0968 1.0987 Frc consts -- 6.7223 6.8009 6.8192 IR Inten -- 18.2134 34.2808 0.9023 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 0.00 0.02 0.04 -0.00 -0.02 -0.03 0.00 0.02 0.04 3 6 -0.00 0.02 -0.04 -0.00 0.03 -0.04 0.00 -0.03 0.04 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.02 0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 6 6 0.00 0.02 -0.04 0.00 0.02 -0.03 0.00 0.02 -0.04 7 1 -0.02 -0.26 0.44 -0.02 -0.24 0.40 -0.02 -0.25 0.41 8 1 0.01 -0.25 -0.41 -0.02 0.28 0.45 -0.02 0.27 0.44 9 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.01 -0.25 0.41 0.02 -0.28 0.45 -0.02 0.27 -0.44 11 1 -0.02 -0.26 -0.44 0.02 0.24 0.40 -0.02 -0.25 -0.41 12 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 13 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 8 -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 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 538.833275 3077.249910 3488.260683 X 0.159187 -0.000000 0.987249 Y 0.987249 -0.000000 -0.159187 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16074 0.02815 0.02483 Rotational constants (GHZ): 3.34935 0.58648 0.51738 Zero-point vibrational energy 273133.5 (Joules/Mol) 65.28047 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.94 84.01 272.77 282.53 417.97 (Kelvin) 460.47 513.03 665.28 691.50 748.18 858.16 899.13 1034.37 1111.42 1137.14 1181.59 1265.00 1298.07 1429.82 1436.34 1484.46 1565.35 1617.25 1637.53 1662.91 1767.88 1897.42 1980.16 1985.34 2114.77 2115.90 2231.20 2384.61 2505.38 4263.60 4653.39 4653.71 4667.51 4669.72 Zero-point correction= 0.104031 (Hartree/Particle) Thermal correction to Energy= 0.112592 Thermal correction to Enthalpy= 0.113536 Thermal correction to Gibbs Free Energy= 0.068798 Sum of electronic and zero-point Energies= -896.514822 Sum of electronic and thermal Energies= -896.506261 Sum of electronic and thermal Enthalpies= -896.505317 Sum of electronic and thermal Free Energies= -896.550056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.653 31.155 94.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.137 Vibrational 68.875 25.193 22.941 Vibration 1 0.594 1.981 5.315 Vibration 2 0.596 1.974 4.511 Vibration 3 0.633 1.854 2.232 Vibration 4 0.636 1.845 2.167 Vibration 5 0.686 1.691 1.471 Vibration 6 0.706 1.635 1.310 Vibration 7 0.732 1.562 1.137 Vibration 8 0.820 1.333 0.759 Vibration 9 0.837 1.293 0.708 Vibration 10 0.875 1.206 0.610 Vibration 11 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.226637D-31 -31.644669 -72.864542 Total V=0 0.160788D+17 16.206253 37.316277 Vib (Bot) 0.337233D-45 -45.472071 -104.703312 Vib (Bot) 1 0.532168D+01 0.726048 1.671788 Vib (Bot) 2 0.353734D+01 0.548676 1.263374 Vib (Bot) 3 0.105583D+01 0.023593 0.054325 Vib (Bot) 4 0.101681D+01 0.007241 0.016673 Vib (Bot) 5 0.658109D+00 -0.181702 -0.418385 Vib (Bot) 6 0.587345D+00 -0.231107 -0.532143 Vib (Bot) 7 0.515199D+00 -0.288025 -0.663201 Vib (Bot) 8 0.367114D+00 -0.435199 -1.002084 Vib (Bot) 9 0.347802D+00 -0.458668 -1.056121 Vib (Bot) 10 0.310400D+00 -0.508079 -1.169894 Vib (Bot) 11 0.251261D+00 -0.599875 -1.381262 Vib (V=0) 0.239250D+03 2.378851 5.477508 Vib (V=0) 1 0.584511D+01 0.766793 1.765606 Vib (V=0) 2 0.407250D+01 0.609861 1.404257 Vib (V=0) 3 0.166823D+01 0.222257 0.511766 Vib (V=0) 4 0.163310D+01 0.213012 0.490478 Vib (V=0) 5 0.132650D+01 0.122708 0.282546 Vib (V=0) 6 0.127135D+01 0.104264 0.240076 Vib (V=0) 7 0.121793D+01 0.085624 0.197157 Vib (V=0) 8 0.112030D+01 0.049334 0.113597 Vib (V=0) 9 0.110907D+01 0.044959 0.103522 Vib (V=0) 10 0.108851D+01 0.036834 0.084813 Vib (V=0) 11 0.105958D+01 0.025135 0.057875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.860912D+06 5.934959 13.665747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029895 0.000037344 0.000017414 2 6 -0.000017949 0.000012200 -0.000020751 3 6 0.000009460 -0.000021457 0.000007058 4 6 0.000008642 0.000010363 0.000005107 5 6 0.000005605 -0.000020642 0.000011926 6 6 -0.000022249 0.000013110 -0.000015321 7 1 0.000000595 0.000001822 -0.000000582 8 1 -0.000003019 -0.000013311 -0.000001035 9 17 0.000001355 0.000019005 -0.000002112 10 1 -0.000003856 -0.000013134 0.000000022 11 1 -0.000000121 0.000001974 0.000000322 12 1 -0.000001553 -0.000018904 0.000001938 13 7 -0.000039679 0.000012634 -0.000033537 14 8 -0.000009399 -0.000005034 0.000047403 15 8 0.000042273 -0.000015969 -0.000017852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047403 RMS 0.000017948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048002 RMS 0.000010265 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 --- 0.00101 0.00398 0.01148 0.01205 0.01967 Eigenvalues --- 0.02029 0.02126 0.02373 0.03310 0.03860 Eigenvalues --- 0.04286 0.05192 0.07413 0.11279 0.11369 Eigenvalues --- 0.11748 0.12329 0.12826 0.15970 0.17938 Eigenvalues --- 0.17950 0.18876 0.21331 0.26245 0.27857 Eigenvalues --- 0.29948 0.30634 0.32792 0.36299 0.36761 Eigenvalues --- 0.36967 0.36983 0.37071 0.37416 0.40854 Eigenvalues --- 0.47422 0.55955 0.66953 0.84042 Angle between quadratic step and forces= 60.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042570 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.73D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79164 -0.00001 0.00000 -0.00007 -0.00007 2.79157 R2 2.79164 -0.00001 0.00000 -0.00007 -0.00007 2.79157 R3 2.09563 0.00002 0.00000 0.00010 0.00010 2.09573 R4 3.01564 -0.00000 0.00000 -0.00017 -0.00017 3.01547 R5 2.57431 0.00002 0.00000 0.00005 0.00005 2.57436 R6 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R7 2.69391 0.00000 0.00000 -0.00000 -0.00000 2.69390 R8 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R9 2.69391 0.00000 0.00000 -0.00000 -0.00000 2.69390 R10 3.19635 -0.00000 0.00000 0.00001 0.00001 3.19636 R11 2.57431 0.00002 0.00000 0.00005 0.00005 2.57436 R12 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R13 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R14 2.28890 -0.00005 0.00000 -0.00005 -0.00005 2.28885 R15 2.28890 -0.00005 0.00000 -0.00005 -0.00005 2.28885 A1 2.03970 0.00001 0.00000 0.00010 0.00010 2.03980 A2 1.87252 -0.00001 0.00000 -0.00030 -0.00030 1.87222 A3 1.95642 -0.00000 0.00000 0.00018 0.00018 1.95660 A4 1.87252 -0.00001 0.00000 -0.00030 -0.00030 1.87222 A5 1.95642 -0.00000 0.00000 0.00018 0.00018 1.95660 A6 1.73627 0.00000 0.00000 0.00006 0.00006 1.73634 A7 2.10967 -0.00000 0.00000 -0.00006 -0.00006 2.10962 A8 2.05515 0.00000 0.00000 0.00003 0.00003 2.05518 A9 2.11797 0.00000 0.00000 0.00003 0.00003 2.11799 A10 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A11 2.11889 -0.00000 0.00000 -0.00003 -0.00003 2.11887 A12 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 A13 2.13649 -0.00000 0.00000 0.00001 0.00001 2.13650 A14 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 A15 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 A16 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A17 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 A18 2.11889 -0.00000 0.00000 -0.00003 -0.00003 2.11887 A19 2.10967 -0.00000 0.00000 -0.00006 -0.00006 2.10962 A20 2.05515 0.00000 0.00000 0.00003 0.00003 2.05518 A21 2.11797 0.00000 0.00000 0.00003 0.00003 2.11799 A22 2.01181 -0.00000 0.00000 -0.00001 -0.00001 2.01180 A23 2.01181 -0.00000 0.00000 -0.00001 -0.00001 2.01180 A24 2.25842 0.00000 0.00000 0.00002 0.00002 2.25844 D1 -0.15198 0.00000 0.00000 -0.00004 -0.00004 -0.15201 D2 3.01931 0.00000 0.00000 0.00013 0.00013 3.01944 D3 1.95000 -0.00000 0.00000 -0.00060 -0.00060 1.94940 D4 -1.16190 -0.00000 0.00000 -0.00043 -0.00043 -1.16233 D5 -2.44454 -0.00000 0.00000 -0.00060 -0.00060 -2.44513 D6 0.72675 -0.00000 0.00000 -0.00043 -0.00043 0.72632 D7 0.15198 -0.00000 0.00000 0.00004 0.00004 0.15201 D8 -3.01931 -0.00000 0.00000 -0.00013 -0.00013 -3.01944 D9 -1.95000 0.00000 0.00000 0.00060 0.00060 -1.94940 D10 1.16190 0.00000 0.00000 0.00043 0.00043 1.16233 D11 2.44454 0.00000 0.00000 0.00060 0.00060 2.44513 D12 -0.72675 0.00000 0.00000 0.00043 0.00043 -0.72632 D13 2.76113 0.00000 0.00000 0.00017 0.00017 2.76130 D14 -0.42722 0.00001 0.00000 0.00032 0.00032 -0.42690 D15 0.42722 -0.00001 0.00000 -0.00032 -0.00032 0.42690 D16 -2.76113 -0.00000 0.00000 -0.00017 -0.00017 -2.76130 D17 -1.54742 -0.00000 0.00000 -0.00008 -0.00008 -1.54749 D18 1.54742 0.00000 0.00000 0.00008 0.00008 1.54749 D19 0.07610 0.00000 0.00000 0.00056 0.00056 0.07667 D20 -3.09966 0.00000 0.00000 0.00025 0.00025 -3.09941 D21 -3.09626 0.00000 0.00000 0.00039 0.00039 -3.09587 D22 0.01116 -0.00000 0.00000 0.00008 0.00008 0.01124 D23 0.00672 -0.00001 0.00000 -0.00115 -0.00115 0.00557 D24 3.11700 -0.00001 0.00000 -0.00127 -0.00127 3.11573 D25 -3.10141 -0.00001 0.00000 -0.00084 -0.00084 -3.10225 D26 0.00888 -0.00001 0.00000 -0.00096 -0.00096 0.00792 D27 -0.00672 0.00001 0.00000 0.00115 0.00115 -0.00557 D28 3.10141 0.00001 0.00000 0.00084 0.00084 3.10225 D29 -3.11700 0.00001 0.00000 0.00127 0.00127 -3.11573 D30 -0.00888 0.00001 0.00000 0.00096 0.00096 -0.00792 D31 -0.07610 -0.00000 0.00000 -0.00056 -0.00056 -0.07667 D32 3.09626 -0.00000 0.00000 -0.00039 -0.00039 3.09587 D33 3.09966 -0.00000 0.00000 -0.00025 -0.00025 3.09941 D34 -0.01116 0.00000 0.00000 -0.00008 -0.00008 -0.01124 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-7.812960D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4772 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4772 -DE/DX = 0.0 ! ! R3 R(1,12) 1.109 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4256 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4256 -DE/DX = 0.0 ! ! R10 R(4,9) 1.6914 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3623 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2112 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.872 -DE/DX = 0.0 ! ! A2 A(2,1,12) 107.2702 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.1049 -DE/DX = 0.0 ! ! A4 A(6,1,12) 107.2702 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.1049 -DE/DX = 0.0 ! ! A6 A(12,1,13) 99.4849 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8721 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.7531 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3521 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1884 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4022 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3803 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4125 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7818 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.7818 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1884 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3803 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.4022 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8721 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.7531 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3521 -DE/DX = 0.0 ! ! A22 A(1,13,14) 115.2676 -DE/DX = 0.0 ! ! A23 A(1,13,15) 115.2676 -DE/DX = 0.0 ! ! A24 A(14,13,15) 129.3989 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -8.7096 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 173.0012 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 111.6924 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -66.5968 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -140.0958 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 41.615 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.7096 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -173.0012 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -111.6924 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 66.5968 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 140.0958 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -41.615 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 158.2106 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -24.4595 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) 24.4595 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) -158.2106 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -88.6649 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 88.6649 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 4.3927 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -177.583 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -177.3802 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 0.6441 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3191 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 178.5183 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -177.7457 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.4536 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.3191 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 177.7457 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -178.5183 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.4536 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -4.3927 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 177.3802 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 177.583 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.6441 -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 0.155672D+01 0.395679D+01 0.131984D+02 x 0.671219D+00 0.170607D+01 0.569083D+01 y -0.119854D+01 -0.304640D+01 -0.101617D+02 z 0.732347D+00 0.186144D+01 0.620910D+01 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 0.926040D+02 0.137225D+02 0.152683D+02 aniso 0.994375D+02 0.147351D+02 0.163950D+02 xx 0.119590D+03 0.177215D+02 0.197178D+02 yx -0.235496D+02 -0.348969D+01 -0.388280D+01 yy 0.462948D+02 0.686018D+01 0.763298D+01 zx 0.311647D+02 0.461814D+01 0.513837D+01 zy -0.121254D+02 -0.179680D+01 -0.199921D+01 zz 0.111927D+03 0.165858D+02 0.184542D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15710666 0.24664449 0.18616205 6 -1.24048429 2.47988411 1.10953574 6 -0.27620107 3.96071665 2.98153155 6 2.19050916 3.43891864 3.93031949 6 3.70616533 1.42404423 2.98153155 6 2.77179978 -0.07584515 1.10953574 1 3.89807526 -1.57882377 0.28368684 1 5.59839547 1.15419399 3.72207824 17 3.39591565 5.33130737 6.20683648 1 -1.32067378 5.56147610 3.72207824 1 -3.07868171 2.86520404 0.28368684 1 -0.92390583 -1.45045593 0.77175864 7 -0.03319212 -0.05210890 -2.80860193 8 1.62467124 -1.30116657 -3.77317599 8 -1.86599663 0.92230562 -3.77317599 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.155672D+01 0.395679D+01 0.131984D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.155672D+01 0.395679D+01 0.131984D+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 0.926040D+02 0.137225D+02 0.152683D+02 aniso 0.994375D+02 0.147351D+02 0.163950D+02 xx 0.840248D+02 0.124512D+02 0.138538D+02 yx -0.187198D+01 -0.277398D+00 -0.308647D+00 yy 0.822783D+02 0.121924D+02 0.135659D+02 zx 0.295417D+02 0.437762D+01 0.487076D+01 zy 0.463780D+02 0.687251D+01 0.764670D+01 zz 0.111509D+03 0.165239D+02 0.183853D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H5O2NCl(+1) para arenium nitration of chlorobenzene Cs\ \1,1\C,0.1445682937,0.0208258952,0.1109863289\C,-0.0240141644,0.183030 3016,1.5696154021\C,1.0257883087,0.0032627917,2.4189495796\C,2.3202241 889,-0.2534136612,1.879731045\C,2.5636737611,-0.3221875085,0.476803341 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NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:06:25 2020.