Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198783/Gau-1502463.inp" -scrdir="/scratch/webmo-1704971/198783/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1502464. 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). 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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 17-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------------------- C6H4O2NCl meta-chloronitrobenzene --------------------------------- Symbolic Z-matrix: Charge = 0 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 Cl 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.76 B9 1.09 B10 1.52 B11 1.258 B12 1.48 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.52 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.76 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(11,12) 1.258 estimate D2E/DX2 ! ! R14 R(11,13) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(2,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,11,12) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 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= 73 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 17 0 3.991511 0.000000 2.304500 10 1 0 1.233653 0.000000 3.226750 11 7 0 -1.316359 0.000000 2.184500 12 8 0 -2.405819 0.000000 1.555500 13 8 0 -1.316359 0.000000 3.664500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 Cl 4.609000 4.087366 2.762955 1.760000 2.762955 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 N 2.550459 1.520000 2.550459 3.859238 4.369000 12 O 2.864881 2.409382 3.685594 4.874885 5.115362 13 O 3.893759 2.598153 2.972639 4.397013 5.267322 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 Cl 4.087366 4.946835 2.907976 0.000000 10 H 3.939000 5.029000 4.355242 2.907976 0.000000 11 N 3.859238 4.732519 5.459000 5.309226 2.754786 12 O 4.288175 4.951792 6.184712 6.441027 4.004851 13 O 5.065422 6.032240 6.330119 5.479332 2.587312 14 H 2.184034 2.514500 4.355242 5.699000 4.355242 11 12 13 14 11 N 0.000000 12 O 1.258000 0.000000 13 O 1.480000 2.373774 0.000000 14 H 2.754786 2.559123 4.225940 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834080 -1.610419 -0.000000 2 6 0 -0.399573 -0.898169 -0.000000 3 6 0 -0.399573 0.526331 -0.000000 4 6 0 0.834080 1.238581 0.000000 5 6 0 2.067733 0.526331 0.000000 6 6 0 2.067733 -0.898169 0.000000 7 1 0 3.011701 -1.443169 0.000000 8 1 0 3.011701 1.071331 0.000000 9 17 0 0.834080 2.998581 0.000000 10 1 0 -1.343541 1.071331 -0.000000 11 7 0 -1.715932 -1.658169 -0.000000 12 8 0 -1.715932 -2.916169 -0.000000 13 8 0 -2.997650 -0.918169 -0.000000 14 1 0 0.834080 -2.700419 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0964520 0.6750056 0.5106038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.7610660583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.90D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (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'. 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. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -896.452506110 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (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 -- -101.58547 -19.20682 -19.16528 -14.56325 -10.28708 Alpha occ. eigenvalues -- -10.28689 -10.24225 -10.24025 -10.24017 -10.23677 Alpha occ. eigenvalues -- -9.49918 -7.26401 -7.25403 -7.25362 -1.18186 Alpha occ. eigenvalues -- -0.97164 -0.92421 -0.87923 -0.82110 -0.77769 Alpha occ. eigenvalues -- -0.73399 -0.65317 -0.62399 -0.56999 -0.53470 Alpha occ. eigenvalues -- -0.52901 -0.50844 -0.49384 -0.49003 -0.47130 Alpha occ. eigenvalues -- -0.42779 -0.42286 -0.40883 -0.36975 -0.34778 Alpha occ. eigenvalues -- -0.33302 -0.31722 -0.30122 -0.29641 -0.28740 Alpha virt. eigenvalues -- -0.14706 -0.06897 -0.05189 -0.02631 -0.00826 Alpha virt. eigenvalues -- 0.00578 0.01171 0.02055 0.03711 0.03843 Alpha virt. eigenvalues -- 0.04372 0.05761 0.06531 0.07638 0.07782 Alpha virt. eigenvalues -- 0.08181 0.08972 0.10252 0.10949 0.11720 Alpha virt. eigenvalues -- 0.11855 0.12088 0.12477 0.12689 0.14226 Alpha virt. eigenvalues -- 0.15171 0.15668 0.15908 0.16148 0.16792 Alpha virt. eigenvalues -- 0.17835 0.18348 0.18472 0.19307 0.20451 Alpha virt. eigenvalues -- 0.20925 0.21158 0.21642 0.22833 0.23688 Alpha virt. eigenvalues -- 0.24042 0.24364 0.24971 0.25728 0.25998 Alpha virt. eigenvalues -- 0.26358 0.27430 0.28569 0.28571 0.31292 Alpha virt. eigenvalues -- 0.32815 0.33918 0.36452 0.37680 0.39549 Alpha virt. eigenvalues -- 0.40221 0.41735 0.42050 0.42623 0.42730 Alpha virt. eigenvalues -- 0.43708 0.44573 0.46629 0.47723 0.48769 Alpha virt. eigenvalues -- 0.48937 0.49584 0.50781 0.51813 0.52368 Alpha virt. eigenvalues -- 0.53771 0.55337 0.57843 0.58130 0.59211 Alpha virt. eigenvalues -- 0.59770 0.59982 0.61955 0.61964 0.63495 Alpha virt. eigenvalues -- 0.65575 0.66711 0.69142 0.70697 0.72862 Alpha virt. eigenvalues -- 0.73501 0.74189 0.74828 0.75733 0.76471 Alpha virt. eigenvalues -- 0.77189 0.78291 0.79546 0.82175 0.82612 Alpha virt. eigenvalues -- 0.85298 0.85737 0.87239 0.87807 0.91759 Alpha virt. eigenvalues -- 0.95454 0.97060 0.98318 1.02950 1.05148 Alpha virt. eigenvalues -- 1.06936 1.07696 1.10055 1.10489 1.11300 Alpha virt. eigenvalues -- 1.13028 1.15299 1.16287 1.16812 1.17223 Alpha virt. eigenvalues -- 1.19785 1.21262 1.21530 1.22585 1.24151 Alpha virt. eigenvalues -- 1.25789 1.26723 1.27540 1.29112 1.30318 Alpha virt. eigenvalues -- 1.31618 1.32245 1.41847 1.44303 1.47387 Alpha virt. eigenvalues -- 1.49531 1.50863 1.52965 1.54581 1.57363 Alpha virt. eigenvalues -- 1.62128 1.62582 1.65460 1.66446 1.67757 Alpha virt. eigenvalues -- 1.68556 1.69254 1.72236 1.77388 1.80334 Alpha virt. eigenvalues -- 1.83022 1.83715 1.85306 1.94598 1.95920 Alpha virt. eigenvalues -- 2.06747 2.09321 2.12552 2.21457 2.26037 Alpha virt. eigenvalues -- 2.26852 2.32649 2.33546 2.36379 2.39391 Alpha virt. eigenvalues -- 2.42312 2.44675 2.46138 2.48584 2.50241 Alpha virt. eigenvalues -- 2.53507 2.56091 2.57659 2.60631 2.61485 Alpha virt. eigenvalues -- 2.66875 2.69970 2.73951 2.75234 2.77036 Alpha virt. eigenvalues -- 2.77200 2.78576 2.80406 2.80887 2.80906 Alpha virt. eigenvalues -- 2.93670 3.01101 3.01558 3.06543 3.11458 Alpha virt. eigenvalues -- 3.11865 3.16836 3.19644 3.26056 3.26407 Alpha virt. eigenvalues -- 3.26785 3.31326 3.31344 3.31587 3.36255 Alpha virt. eigenvalues -- 3.37223 3.40161 3.44733 3.48912 3.50088 Alpha virt. eigenvalues -- 3.50808 3.51331 3.52410 3.54784 3.55774 Alpha virt. eigenvalues -- 3.57256 3.60021 3.65266 3.69087 3.71485 Alpha virt. eigenvalues -- 3.75556 3.75905 3.79274 3.83752 3.85268 Alpha virt. eigenvalues -- 3.86113 3.90179 3.99476 4.05820 4.19188 Alpha virt. eigenvalues -- 4.28003 4.35843 4.48523 4.53634 4.64403 Alpha virt. eigenvalues -- 4.66408 4.79254 4.83764 4.94794 4.95496 Alpha virt. eigenvalues -- 4.98623 5.02159 5.06027 5.09829 5.26807 Alpha virt. eigenvalues -- 5.36997 5.75694 6.04007 6.68106 6.72500 Alpha virt. eigenvalues -- 6.76311 6.78769 6.86521 6.89915 6.93286 Alpha virt. eigenvalues -- 7.10996 7.23548 7.30702 9.85756 23.55331 Alpha virt. eigenvalues -- 23.85087 23.86417 23.94195 23.97519 24.01134 Alpha virt. eigenvalues -- 25.84254 26.22211 27.30242 35.41459 49.89269 Alpha virt. eigenvalues -- 49.93812 215.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.194209 0.184821 -1.353349 -1.950569 -0.418130 0.800133 2 C 0.184821 9.768999 0.788935 -1.948139 -1.727146 -0.775862 3 C -1.353349 0.788935 12.344316 -1.088026 -2.711328 -1.963229 4 C -1.950569 -1.948139 -1.088026 11.510233 -0.707864 -0.256964 5 C -0.418130 -1.727146 -2.711328 -0.707864 10.732253 0.730204 6 C 0.800133 -0.775862 -1.963229 -0.256964 0.730204 7.165190 7 H -0.067235 0.021997 0.000338 0.033327 -0.078303 0.431599 8 H 0.026815 -0.005488 0.008596 -0.032396 0.379605 -0.042768 9 Cl 0.032775 -0.014886 0.306924 -0.743720 0.330151 0.104310 10 H 0.023152 -0.015872 0.408447 -0.074499 0.004067 -0.000388 11 N 0.175357 -0.128211 -0.068568 -0.056159 0.075577 -0.033000 12 O 0.111747 -0.284857 0.003191 0.055907 -0.012618 0.116358 13 O 0.025652 -0.301328 0.079753 0.153964 -0.026092 0.024415 14 H 0.438914 -0.060965 0.012315 0.004122 0.019979 -0.064309 7 8 9 10 11 12 1 C -0.067235 0.026815 0.032775 0.023152 0.175357 0.111747 2 C 0.021997 -0.005488 -0.014886 -0.015872 -0.128211 -0.284857 3 C 0.000338 0.008596 0.306924 0.408447 -0.068568 0.003191 4 C 0.033327 -0.032396 -0.743720 -0.074499 -0.056159 0.055907 5 C -0.078303 0.379605 0.330151 0.004067 0.075577 -0.012618 6 C 0.431599 -0.042768 0.104310 -0.000388 -0.033000 0.116358 7 H 0.549086 -0.003905 -0.000535 0.000039 -0.000180 0.000095 8 H -0.003905 0.537195 -0.002597 -0.000038 0.000234 -0.000007 9 Cl -0.000535 -0.002597 16.970786 -0.004863 -0.001620 0.000343 10 H 0.000039 -0.000038 -0.004863 0.480285 -0.007356 0.000203 11 N -0.000180 0.000234 -0.001620 -0.007356 6.446343 0.352794 12 O 0.000095 -0.000007 0.000343 0.000203 0.352794 7.742633 13 O 0.000001 0.000012 0.003521 0.005517 0.400681 -0.054673 14 H -0.004105 -0.000272 0.000302 -0.000193 -0.012630 0.007547 13 14 1 C 0.025652 0.438914 2 C -0.301328 -0.060965 3 C 0.079753 0.012315 4 C 0.153964 0.004122 5 C -0.026092 0.019979 6 C 0.024415 -0.064309 7 H 0.000001 -0.004105 8 H 0.000012 -0.000272 9 Cl 0.003521 0.000302 10 H 0.005517 -0.000193 11 N 0.400681 -0.012630 12 O -0.054673 0.007547 13 O 7.883180 0.000112 14 H 0.000112 0.516073 Mulliken charges: 1 1 C -0.224292 2 C 0.498002 3 C -0.768317 4 C 1.100783 5 C -0.590356 6 C -0.235690 7 H 0.117779 8 H 0.135015 9 Cl 0.019108 10 H 0.181499 11 N -0.143263 12 O -0.038663 13 O -0.194715 14 H 0.143110 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081182 2 C 0.498002 3 C -0.586818 4 C 1.100783 5 C -0.455341 6 C -0.117911 9 Cl 0.019108 11 N -0.143263 12 O -0.038663 13 O -0.194715 Electronic spatial extent (au): = 1958.6857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4267 Y= 0.6903 Z= 0.0000 Tot= 5.4705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.4938 YY= -66.7725 ZZ= -65.8364 XY= -8.5558 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1262 YY= 0.5950 ZZ= 1.5312 XY= -8.5558 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.1892 YYY= 9.5129 ZZZ= 0.0000 XYY= 13.3966 XXY= 15.3207 XXZ= 0.0000 XZZ= -8.8554 YZZ= -1.8465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.7833 YYYY= -1391.1005 ZZZZ= -71.5239 XXXY= -308.6180 XXXZ= -0.0000 YYYX= -299.4460 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -423.8894 XXZZ= -190.3956 YYZZ= -247.2305 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -79.0267 N-N= 5.367610660583D+02 E-N=-3.185167770022D+03 KE= 8.925148231331D+02 Symmetry A' KE= 8.314590919440D+02 Symmetry A" KE= 6.105573118911D+01 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 0.009209937 0.000000000 0.005471147 2 6 0.008763485 0.000000000 0.000419712 3 6 0.000955848 0.000000000 -0.008773932 4 6 -0.028270802 -0.000000000 -0.014155367 5 6 -0.016468446 -0.000000000 0.008765051 6 6 -0.001938712 -0.000000000 0.031993432 7 1 -0.000402617 -0.000000000 0.006137336 8 1 -0.004433987 -0.000000000 0.003537855 9 17 -0.008443255 -0.000000000 -0.004196780 10 1 -0.002154240 -0.000000000 -0.006093367 11 7 -0.039406455 -0.000000000 0.073659700 12 8 0.066472123 0.000000000 0.030130555 13 8 0.011647205 0.000000000 -0.131277328 14 1 0.004469918 0.000000000 0.004381985 ------------------------------------------------------------------- Cartesian Forces: Max 0.131277328 RMS 0.027842619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131277085 RMS 0.022598635 Search for a local minimum. Step number 1 out of a maximum of 73 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 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.23475 0.23491 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29539 0.30367 0.34570 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38490 Eigenvalues --- 0.38679 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.80350 RFO step: Lambda=-7.01472371D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.06106899 RMS(Int)= 0.00483477 Iteration 2 RMS(Cart)= 0.00451388 RMS(Int)= 0.00002779 Iteration 3 RMS(Cart)= 0.00001074 RMS(Int)= 0.00002706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002706 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03236 0.00000 -0.04955 -0.04951 2.64241 R2 2.69191 -0.03331 0.00000 -0.05098 -0.05098 2.64093 R3 2.05980 -0.00606 0.00000 -0.01082 -0.01082 2.04898 R4 2.69191 -0.03355 0.00000 -0.05136 -0.05131 2.64060 R5 2.87238 -0.04727 0.00000 -0.09442 -0.09442 2.77796 R6 2.69191 -0.03465 0.00000 -0.05301 -0.05300 2.63891 R7 2.05980 -0.00609 0.00000 -0.01088 -0.01088 2.04892 R8 2.69191 -0.02793 0.00000 -0.04268 -0.04273 2.64919 R9 3.32592 -0.00941 0.00000 -0.01922 -0.01922 3.30670 R10 2.69191 -0.02784 0.00000 -0.04257 -0.04262 2.64930 R11 2.05980 -0.00561 0.00000 -0.01001 -0.01001 2.04979 R12 2.05980 -0.00614 0.00000 -0.01096 -0.01096 2.04885 R13 2.37728 -0.07263 0.00000 -0.06208 -0.06208 2.31520 R14 2.79679 -0.13128 0.00000 -0.23572 -0.23572 2.56108 A1 2.09440 -0.00885 0.00000 -0.02212 -0.02208 2.07231 A2 2.09440 0.00282 0.00000 0.00585 0.00583 2.10022 A3 2.09440 0.00603 0.00000 0.01627 0.01625 2.11065 A4 2.09440 0.01432 0.00000 0.03397 0.03406 2.12846 A5 2.09440 -0.00575 0.00000 -0.01369 -0.01374 2.08066 A6 2.09440 -0.00857 0.00000 -0.02028 -0.02032 2.07407 A7 2.09440 -0.01001 0.00000 -0.02504 -0.02498 2.06941 A8 2.09440 0.00279 0.00000 0.00532 0.00529 2.09969 A9 2.09440 0.00722 0.00000 0.01971 0.01969 2.11408 A10 2.09440 0.00393 0.00000 0.00993 0.00989 2.10428 A11 2.09440 -0.00294 0.00000 -0.00724 -0.00722 2.08718 A12 2.09440 -0.00099 0.00000 -0.00269 -0.00267 2.09173 A13 2.09440 -0.00130 0.00000 -0.00247 -0.00256 2.09183 A14 2.09440 -0.00022 0.00000 -0.00159 -0.00155 2.09285 A15 2.09440 0.00152 0.00000 0.00406 0.00411 2.09851 A16 2.09440 0.00192 0.00000 0.00573 0.00568 2.10007 A17 2.09440 -0.00138 0.00000 -0.00421 -0.00419 2.09021 A18 2.09440 -0.00055 0.00000 -0.00152 -0.00149 2.09290 A19 2.09440 -0.00046 0.00000 -0.00107 -0.00107 2.09332 A20 2.09440 -0.01606 0.00000 -0.03745 -0.03745 2.05694 A21 2.09440 0.01652 0.00000 0.03852 0.03852 2.13292 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.131277 0.000450 NO RMS Force 0.022599 0.000300 NO Maximum Displacement 0.290083 0.001800 NO RMS Displacement 0.063121 0.001200 NO Predicted change in Energy=-3.597938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004646 -0.000000 0.019673 2 6 0 0.019024 -0.000000 1.417775 3 6 0 1.217014 0.000000 2.137080 4 6 0 2.420861 0.000000 1.429385 5 6 0 2.423720 0.000000 0.027498 6 6 0 1.209229 0.000000 -0.672840 7 1 0 1.210280 0.000000 -1.757042 8 1 0 3.365038 0.000000 -0.511481 9 17 0 3.936806 0.000000 2.303346 10 1 0 1.204176 0.000000 3.221248 11 7 0 -1.251713 -0.000000 2.156850 12 8 0 -2.314018 -0.000000 1.546520 13 8 0 -1.196650 -0.000000 3.510995 14 1 0 -0.949614 -0.000000 -0.512008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398302 0.000000 3 C 2.444558 1.397347 0.000000 4 C 2.805418 2.401864 1.396453 0.000000 5 C 2.428378 2.777667 2.430325 1.401890 0.000000 6 C 1.397522 2.405672 2.809931 2.426397 1.401949 7 H 2.152385 3.390952 3.894128 3.408639 2.158013 8 H 3.411289 3.862361 3.410115 2.158339 1.084702 9 Cl 4.555239 4.016621 2.724869 1.749828 2.732931 10 H 3.422183 2.158031 1.084244 2.165894 3.418674 11 N 2.474409 1.470036 2.468806 3.743929 4.247699 12 O 2.768477 2.336592 3.580077 4.736328 4.975298 13 O 3.689201 2.420627 2.777303 4.173665 5.024125 14 H 1.084274 2.159241 3.422271 3.889615 3.416203 6 7 8 9 10 6 C 0.000000 7 H 1.084202 0.000000 8 H 2.161839 2.488856 0.000000 9 Cl 4.036999 4.890879 2.872311 0.000000 10 H 3.894092 4.978294 4.313072 2.882674 0.000000 11 N 3.750117 4.623846 5.332389 5.190586 2.676627 12 O 4.163993 4.830549 6.040451 6.296474 3.896460 13 O 4.826254 5.791850 6.081883 5.273593 2.418246 14 H 2.164826 2.493041 4.314652 5.639443 4.309989 11 12 13 14 11 N 0.000000 12 O 1.225151 0.000000 13 O 1.355264 2.260016 0.000000 14 H 2.685901 2.469643 4.030580 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395324 -1.748904 -0.000000 2 6 0 -0.866841 -0.432499 -0.000000 3 6 0 0.000000 0.663478 0.000000 4 6 0 1.376188 0.426438 0.000000 5 6 0 1.873862 -0.884140 0.000000 6 6 0 0.984885 -1.968198 -0.000000 7 1 0 1.368693 -2.982193 -0.000000 8 1 0 2.944857 -1.056027 0.000000 9 17 0 2.485896 1.779378 0.000000 10 1 0 -0.394825 1.673279 0.000000 11 7 0 -2.316690 -0.189720 -0.000000 12 8 0 -3.095066 -1.135831 -0.000000 13 8 0 -2.743315 1.096644 -0.000000 14 1 0 -1.091691 -2.580000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2218195 0.7123265 0.5393941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 551.0993085680 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.42D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.942120 -0.000000 -0.000000 0.335276 Ang= 39.18 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') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -896.494497819 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0036 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 0.002375973 0.000000000 0.000189266 2 6 0.002450633 0.000000000 0.000593676 3 6 0.003135888 0.000000000 -0.000824655 4 6 -0.010556324 -0.000000000 -0.006491800 5 6 -0.004530786 -0.000000000 0.001791804 6 6 0.000443035 0.000000000 0.011132672 7 1 0.000347101 0.000000000 0.001589659 8 1 -0.001392456 -0.000000000 0.001404086 9 17 -0.001571331 -0.000000000 -0.000943667 10 1 -0.001408865 -0.000000000 -0.003190656 11 7 -0.013793537 -0.000000000 0.082651883 12 8 0.021001632 0.000000000 0.006655523 13 8 0.001868049 -0.000000000 -0.097069274 14 1 0.001630988 0.000000000 0.002511482 ------------------------------------------------------------------- Cartesian Forces: Max 0.097069274 RMS 0.020288366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096913371 RMS 0.013045808 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.20D-02 DEPred=-3.60D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01310 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15913 0.16000 0.16000 0.16004 Eigenvalues --- 0.18127 0.22011 0.23508 0.23844 0.25000 Eigenvalues --- 0.25000 0.25089 0.25283 0.29568 0.32263 Eigenvalues --- 0.34812 0.34813 0.34813 0.34896 0.38441 Eigenvalues --- 0.38584 0.41788 0.41790 0.41790 0.48496 Eigenvalues --- 0.85462 RFO step: Lambda=-1.18969227D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.76456. Iteration 1 RMS(Cart)= 0.03065662 RMS(Int)= 0.02008330 Iteration 2 RMS(Cart)= 0.01873021 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00002501 RMS(Int)= 0.00001841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001841 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64241 -0.00923 -0.03785 0.02023 -0.01759 2.62482 R2 2.64093 -0.00914 -0.03898 0.02209 -0.01689 2.62404 R3 2.04898 -0.00265 -0.00827 0.00063 -0.00765 2.04133 R4 2.64060 -0.00859 -0.03923 0.02499 -0.01421 2.62640 R5 2.77796 -0.01175 -0.07219 0.05982 -0.01237 2.76559 R6 2.63891 -0.01000 -0.04052 0.02108 -0.01944 2.61947 R7 2.04892 -0.00317 -0.00832 -0.00183 -0.01015 2.03877 R8 2.64919 -0.00934 -0.03267 0.01162 -0.02107 2.62812 R9 3.30670 -0.00183 -0.01470 0.01531 0.00062 3.30731 R10 2.64930 -0.00963 -0.03258 0.01026 -0.02236 2.62694 R11 2.04979 -0.00191 -0.00766 0.00325 -0.00441 2.04538 R12 2.04885 -0.00159 -0.00838 0.00597 -0.00241 2.04644 R13 2.31520 -0.02153 -0.04746 0.01327 -0.03419 2.28101 R14 2.56108 -0.09691 -0.18022 -0.17895 -0.35917 2.20191 A1 2.07231 -0.00230 -0.01688 0.01678 -0.00008 2.07223 A2 2.10022 -0.00027 0.00446 -0.01338 -0.00894 2.09128 A3 2.11065 0.00257 0.01243 -0.00340 0.00902 2.11967 A4 2.12846 0.00315 0.02604 -0.02763 -0.00152 2.12693 A5 2.08066 -0.00255 -0.01050 0.00255 -0.00799 2.07267 A6 2.07407 -0.00060 -0.01554 0.02508 0.00951 2.08358 A7 2.06941 -0.00324 -0.01910 0.01454 -0.00452 2.06490 A8 2.09969 0.00014 0.00405 -0.00925 -0.00522 2.09446 A9 2.11408 0.00310 0.01505 -0.00529 0.00974 2.12383 A10 2.10428 0.00226 0.00756 0.00085 0.00839 2.11267 A11 2.08718 -0.00108 -0.00552 0.00322 -0.00228 2.08489 A12 2.09173 -0.00118 -0.00204 -0.00408 -0.00610 2.08562 A13 2.09183 -0.00100 -0.00196 -0.00401 -0.00603 2.08580 A14 2.09285 -0.00004 -0.00118 0.00166 0.00051 2.09336 A15 2.09851 0.00104 0.00314 0.00235 0.00552 2.10403 A16 2.10007 0.00113 0.00434 -0.00054 0.00376 2.10384 A17 2.09021 -0.00021 -0.00320 0.00636 0.00318 2.09339 A18 2.09290 -0.00092 -0.00114 -0.00582 -0.00695 2.08596 A19 2.09332 -0.00228 -0.00082 -0.01370 -0.01452 2.07880 A20 2.05694 -0.00630 -0.02863 0.01204 -0.01659 2.04035 A21 2.13292 0.00858 0.02945 0.00165 0.03111 2.16403 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.096913 0.000450 NO RMS Force 0.013046 0.000300 NO Maximum Displacement 0.335483 0.001800 NO RMS Displacement 0.047655 0.001200 NO Predicted change in Energy=-2.508041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005492 -0.000000 0.048759 2 6 0 0.025625 -0.000000 1.437404 3 6 0 1.222147 0.000000 2.144481 4 6 0 2.408957 0.000000 1.428283 5 6 0 2.407442 0.000000 0.037545 6 6 0 1.196890 -0.000000 -0.645823 7 1 0 1.195541 -0.000000 -1.728751 8 1 0 3.344775 0.000000 -0.503688 9 17 0 3.933191 0.000000 2.288372 10 1 0 1.211288 0.000000 3.223299 11 7 0 -1.241296 -0.000000 2.170009 12 8 0 -2.277524 -0.000000 1.550958 13 8 0 -1.177566 -0.000000 3.333465 14 1 0 -0.954471 -0.000000 -0.467313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388994 0.000000 3 C 2.428817 1.389829 0.000000 4 C 2.780764 2.383349 1.386166 0.000000 5 C 2.412960 2.762727 2.417458 1.390739 0.000000 6 C 1.388584 2.389915 2.790419 2.402296 1.390119 7 H 2.145231 3.375387 3.873323 3.382195 2.142080 8 H 3.395509 3.845073 3.393869 2.146687 1.082370 9 Cl 4.530904 3.999152 2.714859 1.750155 2.719216 10 H 3.399744 2.143646 1.078872 2.157891 3.402913 11 N 2.454977 1.463488 2.463575 3.724849 4.226191 12 O 2.723735 2.305947 3.549643 4.688086 4.923345 13 O 3.487557 2.245599 2.678116 4.061140 4.869843 14 H 1.080228 2.142086 3.399873 3.860820 3.399609 6 7 8 9 10 6 C 0.000000 7 H 1.082928 0.000000 8 H 2.152583 2.473861 0.000000 9 Cl 4.012088 4.861276 2.853390 0.000000 10 H 3.869149 4.952074 4.294438 2.877993 0.000000 11 N 3.724736 4.597662 5.308549 5.175840 2.669192 12 O 4.110644 4.776889 5.985968 6.254339 3.868918 13 O 4.633872 5.590855 5.930877 5.216517 2.391392 14 H 2.158754 2.492745 4.299400 5.610975 4.279150 11 12 13 14 11 N 0.000000 12 O 1.207060 0.000000 13 O 1.165200 2.094573 0.000000 14 H 2.652872 2.413273 3.807319 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425093 -1.709516 -0.000000 2 6 0 -0.877248 -0.396177 -0.000000 3 6 0 -0.000000 0.681811 0.000000 4 6 0 1.361485 0.421397 0.000000 5 6 0 1.842133 -0.883645 0.000000 6 6 0 0.943505 -1.944257 -0.000000 7 1 0 1.317612 -2.960513 -0.000000 8 1 0 2.908959 -1.066417 0.000000 9 17 0 2.493090 1.756505 0.000000 10 1 0 -0.384134 1.689981 0.000000 11 7 0 -2.319565 -0.148141 -0.000000 12 8 0 -3.076970 -1.087998 -0.000000 13 8 0 -2.663072 0.965274 -0.000000 14 1 0 -1.136354 -2.522535 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3668524 0.7206894 0.5524672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 561.2294364279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.24D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002356 Ang= 0.27 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.503356899 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0027 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 -0.000255442 -0.000000000 -0.000444011 2 6 0.009793208 0.000000000 -0.016501411 3 6 -0.002189704 -0.000000000 0.001790739 4 6 -0.001385729 -0.000000000 -0.001043892 5 6 0.001044514 0.000000000 -0.000650168 6 6 0.000214598 0.000000000 0.000367083 7 1 -0.000154985 -0.000000000 0.000290519 8 1 -0.000126470 -0.000000000 0.000460463 9 17 0.000041200 0.000000000 0.000330512 10 1 0.000420946 0.000000000 0.000732833 11 7 0.009167068 0.000000000 -0.056045889 12 8 -0.024479048 -0.000000000 -0.027496618 13 8 0.008312942 0.000000000 0.097582043 14 1 -0.000403098 -0.000000000 0.000627796 ------------------------------------------------------------------- Cartesian Forces: Max 0.097582043 RMS 0.018615607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097890349 RMS 0.013426935 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.86D-03 DEPred=-2.51D-02 R= 3.53D-01 Trust test= 3.53D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01309 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15987 0.16000 0.16002 0.16003 Eigenvalues --- 0.22004 0.23444 0.23837 0.24182 0.25000 Eigenvalues --- 0.25019 0.25205 0.29567 0.31786 0.34807 Eigenvalues --- 0.34813 0.34813 0.34894 0.38402 0.38530 Eigenvalues --- 0.41778 0.41790 0.41790 0.48322 0.54189 Eigenvalues --- 0.90649 RFO step: Lambda=-1.96288443D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.33569. Iteration 1 RMS(Cart)= 0.01912901 RMS(Int)= 0.00022794 Iteration 2 RMS(Cart)= 0.00024550 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000220 ClnCor: largest displacement from symmetrization is 3.11D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62482 -0.00074 0.00591 -0.01187 -0.00597 2.61885 R2 2.62404 0.00018 0.00567 -0.01019 -0.00452 2.61952 R3 2.04133 0.00005 0.00257 -0.00442 -0.00185 2.03948 R4 2.62640 -0.00142 0.00477 -0.01154 -0.00677 2.61963 R5 2.76559 0.01309 0.00415 0.01344 0.01759 2.78319 R6 2.61947 -0.00035 0.00653 -0.01225 -0.00572 2.61375 R7 2.03877 0.00073 0.00341 -0.00436 -0.00095 2.03782 R8 2.62812 0.00009 0.00707 -0.01167 -0.00460 2.62352 R9 3.30731 0.00020 -0.00021 -0.00104 -0.00124 3.30607 R10 2.62694 0.00036 0.00750 -0.01182 -0.00432 2.62263 R11 2.04538 -0.00034 0.00148 -0.00354 -0.00206 2.04333 R12 2.04644 -0.00029 0.00081 -0.00255 -0.00174 2.04470 R13 2.28101 0.03512 0.01148 0.01614 0.02761 2.30863 R14 2.20191 0.09789 0.12057 -0.00570 0.11487 2.31678 A1 2.07223 -0.00077 0.00003 -0.00504 -0.00501 2.06722 A2 2.09128 -0.00037 0.00300 -0.00855 -0.00555 2.08573 A3 2.11967 0.00114 -0.00303 0.01359 0.01056 2.13023 A4 2.12693 0.00173 0.00051 0.00793 0.00845 2.13538 A5 2.07267 0.00175 0.00268 -0.00177 0.00091 2.07358 A6 2.08358 -0.00349 -0.00319 -0.00616 -0.00936 2.07422 A7 2.06490 -0.00120 0.00152 -0.00942 -0.00789 2.05700 A8 2.09446 0.00104 0.00175 -0.00070 0.00105 2.09552 A9 2.12383 0.00016 -0.00327 0.01011 0.00684 2.13067 A10 2.11267 0.00081 -0.00282 0.00852 0.00570 2.11837 A11 2.08489 -0.00085 0.00077 -0.00458 -0.00381 2.08108 A12 2.08562 0.00004 0.00205 -0.00394 -0.00189 2.08374 A13 2.08580 -0.00050 0.00202 -0.00525 -0.00323 2.08257 A14 2.09336 -0.00009 -0.00017 -0.00128 -0.00144 2.09191 A15 2.10403 0.00060 -0.00185 0.00652 0.00467 2.10870 A16 2.10384 -0.00007 -0.00126 0.00326 0.00199 2.10583 A17 2.09339 -0.00012 -0.00107 0.00137 0.00030 2.09369 A18 2.08596 0.00019 0.00233 -0.00462 -0.00229 2.08367 A19 2.07880 -0.01463 0.00487 -0.04713 -0.04225 2.03655 A20 2.04035 0.00405 0.00557 -0.00330 0.00227 2.04262 A21 2.16403 0.01058 -0.01044 0.05043 0.03999 2.20402 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.097890 0.000450 NO RMS Force 0.013427 0.000300 NO Maximum Displacement 0.119061 0.001800 NO RMS Displacement 0.019177 0.001200 NO Predicted change in Energy=-8.485352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004634 -0.000000 0.044598 2 6 0 0.030802 -0.000000 1.429982 3 6 0 1.220502 0.000000 2.141527 4 6 0 2.402844 0.000000 1.423799 5 6 0 2.405615 0.000000 0.035496 6 6 0 1.196953 -0.000000 -0.646574 7 1 0 1.197928 -0.000000 -1.728582 8 1 0 3.344444 0.000000 -0.500945 9 17 0 3.925474 0.000000 2.285389 10 1 0 1.205093 0.000000 3.219785 11 7 0 -1.241161 -0.000000 2.172443 12 8 0 -2.265257 -0.000000 1.506328 13 8 0 -1.171886 -0.000000 3.396469 14 1 0 -0.957211 -0.000000 -0.462716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385837 0.000000 3 C 2.428593 1.386247 0.000000 4 C 2.774552 2.372050 1.383137 0.000000 5 C 2.410266 2.753966 2.416580 1.388305 0.000000 6 C 1.386193 2.381595 2.788200 2.395958 1.387834 7 H 2.142504 3.367301 3.870175 3.374808 2.137869 8 H 3.393220 3.835193 3.390249 2.142720 1.081281 9 Cl 4.524034 3.987504 2.708795 1.749497 2.715141 10 H 3.397830 2.140644 1.078368 2.158744 3.403080 11 N 2.461041 1.472799 2.461857 3.720113 4.226762 12 O 2.692038 2.297327 3.543161 4.668830 4.896977 13 O 3.549298 2.305109 2.701555 4.082906 4.908630 14 H 1.079246 2.135059 3.394778 3.853428 3.399532 6 7 8 9 10 6 C 0.000000 7 H 1.082009 0.000000 8 H 2.152423 2.472777 0.000000 9 Cl 4.005151 4.852986 2.846270 0.000000 10 H 3.866368 4.948373 4.291929 2.876381 0.000000 11 N 3.727098 4.600778 5.307992 5.167869 2.661030 12 O 4.076994 4.739018 5.958010 6.239558 3.870305 13 O 4.685893 5.646430 5.965490 5.217047 2.383536 14 H 2.161997 2.499408 4.301825 5.602919 4.270407 11 12 13 14 11 N 0.000000 12 O 1.221672 0.000000 13 O 1.225985 2.183597 0.000000 14 H 2.650414 2.363920 3.865152 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423768 -1.712643 -0.000000 2 6 0 -0.869951 -0.400598 -0.000000 3 6 0 0.000000 0.678692 0.000000 4 6 0 1.357666 0.414475 0.000000 5 6 0 1.840705 -0.887087 0.000000 6 6 0 0.942764 -1.945285 -0.000000 7 1 0 1.318120 -2.960101 -0.000000 8 1 0 2.907168 -1.065488 0.000000 9 17 0 2.488051 1.749755 0.000000 10 1 0 -0.387601 1.684994 0.000000 11 7 0 -2.320259 -0.144191 -0.000000 12 8 0 -3.050560 -1.123549 -0.000000 13 8 0 -2.678854 1.028178 -0.000000 14 1 0 -1.141924 -2.518263 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3259227 0.7244563 0.5524000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 559.1344350201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.15D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000392 Ang= 0.04 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.509267106 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0030 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 -0.001683613 -0.000000000 -0.000708551 2 6 0.001929129 0.000000000 -0.002056123 3 6 -0.001335780 -0.000000000 0.001739994 4 6 0.002059574 0.000000000 0.000992246 5 6 0.001494792 0.000000000 -0.000451936 6 6 0.000065222 -0.000000000 -0.002327018 7 1 -0.000386864 -0.000000000 -0.000436570 8 1 0.000273817 0.000000000 -0.000188155 9 17 0.000988398 0.000000000 0.000637865 10 1 0.000515837 0.000000000 0.000856035 11 7 0.007272881 0.000000000 0.000436775 12 8 -0.005474344 -0.000000000 0.004394480 13 8 -0.005621385 -0.000000000 -0.002260033 14 1 -0.000097664 -0.000000000 -0.000629009 ------------------------------------------------------------------- Cartesian Forces: Max 0.007272881 RMS 0.002020689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009367413 RMS 0.001849091 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.91D-03 DEPred=-8.49D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0667D-01 Trust test= 6.97D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01313 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15886 0.16000 0.16002 0.16005 Eigenvalues --- 0.21926 0.22843 0.23594 0.24038 0.25000 Eigenvalues --- 0.25074 0.25630 0.29564 0.31931 0.34807 Eigenvalues --- 0.34813 0.34814 0.34944 0.38397 0.38508 Eigenvalues --- 0.41780 0.41790 0.41790 0.50870 0.75929 Eigenvalues --- 0.94093 RFO step: Lambda=-5.76042222D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07186. Iteration 1 RMS(Cart)= 0.01039311 RMS(Int)= 0.00011704 Iteration 2 RMS(Cart)= 0.00011502 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61885 0.00239 0.00043 0.00318 0.00361 2.62246 R2 2.61952 0.00225 0.00032 0.00286 0.00319 2.62271 R3 2.03948 0.00038 0.00013 0.00082 0.00095 2.04043 R4 2.61963 0.00241 0.00049 0.00286 0.00335 2.62298 R5 2.78319 0.00460 -0.00126 0.00912 0.00786 2.79104 R6 2.61375 0.00251 0.00041 0.00335 0.00376 2.61751 R7 2.03782 0.00085 0.00007 0.00214 0.00221 2.04003 R8 2.62352 0.00235 0.00033 0.00370 0.00403 2.62755 R9 3.30607 0.00117 0.00009 0.00225 0.00234 3.30841 R10 2.62263 0.00286 0.00031 0.00484 0.00516 2.62778 R11 2.04333 0.00033 0.00015 0.00051 0.00066 2.04399 R12 2.04470 0.00044 0.00012 0.00059 0.00072 2.04542 R13 2.30863 0.00219 -0.00198 0.00230 0.00032 2.30894 R14 2.31678 -0.00257 -0.00825 0.00937 0.00112 2.31789 A1 2.06722 -0.00022 0.00036 -0.00214 -0.00178 2.06544 A2 2.08573 0.00063 0.00040 0.00443 0.00483 2.09056 A3 2.13023 -0.00041 -0.00076 -0.00229 -0.00305 2.12718 A4 2.13538 0.00012 -0.00061 0.00251 0.00190 2.13729 A5 2.07358 0.00169 -0.00007 0.00563 0.00556 2.07914 A6 2.07422 -0.00181 0.00067 -0.00814 -0.00747 2.06676 A7 2.05700 0.00034 0.00057 0.00003 0.00060 2.05760 A8 2.09552 0.00037 -0.00008 0.00316 0.00308 2.09860 A9 2.13067 -0.00071 -0.00049 -0.00319 -0.00368 2.12698 A10 2.11837 -0.00057 -0.00041 -0.00204 -0.00244 2.11593 A11 2.08108 0.00017 0.00027 0.00034 0.00061 2.08169 A12 2.08374 0.00040 0.00014 0.00170 0.00183 2.08557 A13 2.08257 0.00033 0.00023 0.00157 0.00180 2.08437 A14 2.09191 -0.00014 0.00010 -0.00054 -0.00044 2.09147 A15 2.10870 -0.00019 -0.00034 -0.00102 -0.00136 2.10735 A16 2.10583 0.00000 -0.00014 0.00006 -0.00008 2.10575 A17 2.09369 -0.00040 -0.00002 -0.00272 -0.00274 2.09095 A18 2.08367 0.00039 0.00016 0.00266 0.00282 2.08649 A19 2.03655 0.00603 0.00304 0.02053 0.02357 2.06012 A20 2.04262 0.00334 -0.00016 0.01058 0.01041 2.05303 A21 2.20402 -0.00937 -0.00287 -0.03111 -0.03398 2.17004 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009367 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.059166 0.001800 NO RMS Displacement 0.010396 0.001200 NO Predicted change in Energy=-3.044287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003839 -0.000000 0.036631 2 6 0 0.030533 -0.000000 1.423950 3 6 0 1.219823 0.000000 2.139626 4 6 0 2.406234 0.000000 1.424785 5 6 0 2.410207 0.000000 0.034353 6 6 0 1.200991 -0.000000 -0.652276 7 1 0 1.201791 -0.000000 -1.734665 8 1 0 3.350038 0.000000 -0.501038 9 17 0 3.927611 0.000000 2.291088 10 1 0 1.204805 0.000000 3.219061 11 7 0 -1.241462 -0.000000 2.174569 12 8 0 -2.284156 -0.000000 1.537637 13 8 0 -1.179078 -0.000000 3.399557 14 1 0 -0.953990 -0.000000 -0.476277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387745 0.000000 3 C 2.433092 1.388021 0.000000 4 C 2.781263 2.375701 1.385124 0.000000 5 C 2.414047 2.755690 2.418510 1.390437 0.000000 6 C 1.387879 2.383419 2.791966 2.401415 1.390562 7 H 2.142670 3.368782 3.874333 3.381243 2.142357 8 H 3.396701 3.837276 3.392775 2.144658 1.081631 9 Cl 4.531983 3.992385 2.712021 1.750734 2.719442 10 H 3.404216 2.145073 1.079539 2.159365 3.405196 11 N 2.470322 1.476957 2.461533 3.723958 4.232637 12 O 2.729994 2.317480 3.555314 4.691747 4.929189 13 O 3.562367 2.316502 2.709640 4.093188 4.920118 14 H 1.079750 2.140129 3.401237 3.860717 3.402729 6 7 8 9 10 6 C 0.000000 7 H 1.082389 0.000000 8 H 2.154362 2.477256 0.000000 9 Cl 4.012212 4.861767 2.851238 0.000000 10 H 3.871339 4.953727 4.294317 2.876596 0.000000 11 N 3.735858 4.609946 5.314202 5.170386 2.659922 12 O 4.116063 4.781191 5.991689 6.257294 3.872988 13 O 4.699158 5.659397 5.977251 5.225608 2.390707 14 H 2.162156 2.496183 4.304099 5.611446 4.279710 11 12 13 14 11 N 0.000000 12 O 1.221840 0.000000 13 O 1.226575 2.165165 0.000000 14 H 2.666389 2.413544 3.882365 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412793 -1.723516 0.000000 2 6 0 -0.864747 -0.411428 0.000000 3 6 0 -0.000000 0.674304 -0.000000 4 6 0 1.361291 0.418457 -0.000000 5 6 0 1.850265 -0.883165 0.000000 6 6 0 0.956708 -1.948630 0.000000 7 1 0 1.335203 -2.962685 0.000000 8 1 0 2.917852 -1.056899 0.000000 9 17 0 2.484678 1.761242 -0.000000 10 1 0 -0.390788 1.680629 -0.000000 11 7 0 -2.318727 -0.151922 0.000000 12 8 0 -3.073577 -1.112700 0.000000 13 8 0 -2.687778 1.017817 -0.000000 14 1 0 -1.124202 -2.535771 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3143576 0.7210043 0.5497406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 558.0883371272 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001239 Ang= -0.14 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.509482717 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0030 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 -0.001042721 -0.000000000 0.000631940 2 6 0.000173251 -0.000000000 -0.000987343 3 6 -0.000672936 -0.000000000 0.000885005 4 6 0.000444342 0.000000000 -0.000198193 5 6 0.000175001 0.000000000 -0.000151234 6 6 0.000460434 0.000000000 -0.000324248 7 1 -0.000016754 -0.000000000 -0.000101795 8 1 0.000073222 0.000000000 -0.000066712 9 17 0.000140775 0.000000000 0.000067227 10 1 0.000005464 0.000000000 0.000031605 11 7 -0.000333831 0.000000000 0.005806781 12 8 -0.000792012 -0.000000000 -0.003783614 13 8 0.001678306 0.000000000 -0.001788975 14 1 -0.000292541 -0.000000000 -0.000020443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005806781 RMS 0.001187805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532660 RMS 0.000742999 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-04 DEPred=-3.04D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3959D-01 Trust test= 7.08D-01 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01314 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15816 0.15961 0.16002 0.16005 Eigenvalues --- 0.21566 0.22248 0.23318 0.24321 0.24999 Eigenvalues --- 0.25215 0.28720 0.29597 0.34775 0.34787 Eigenvalues --- 0.34811 0.34897 0.36962 0.38414 0.39304 Eigenvalues --- 0.41780 0.41789 0.42479 0.51693 0.72808 Eigenvalues --- 0.92866 RFO step: Lambda=-3.47641602D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.23904. Iteration 1 RMS(Cart)= 0.00292160 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.96D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62246 -0.00037 -0.00086 -0.00000 -0.00086 2.62160 R2 2.62271 0.00072 -0.00076 0.00195 0.00118 2.62390 R3 2.04043 0.00027 -0.00023 0.00069 0.00047 2.04090 R4 2.62298 0.00011 -0.00080 0.00081 0.00001 2.62299 R5 2.79104 -0.00036 -0.00188 0.00310 0.00123 2.79227 R6 2.61751 0.00077 -0.00090 0.00216 0.00127 2.61877 R7 2.04003 0.00003 -0.00053 0.00064 0.00011 2.04015 R8 2.62755 0.00042 -0.00096 0.00165 0.00069 2.62824 R9 3.30841 0.00016 -0.00056 0.00126 0.00071 3.30911 R10 2.62778 0.00033 -0.00123 0.00187 0.00064 2.62842 R11 2.04399 0.00010 -0.00016 0.00027 0.00011 2.04410 R12 2.04542 0.00010 -0.00017 0.00036 0.00019 2.04561 R13 2.30894 0.00265 -0.00008 0.00341 0.00333 2.31228 R14 2.31789 -0.00170 -0.00027 -0.00334 -0.00360 2.31429 A1 2.06544 -0.00022 0.00043 -0.00162 -0.00120 2.06425 A2 2.09056 -0.00001 -0.00115 0.00094 -0.00022 2.09034 A3 2.12718 0.00023 0.00073 0.00069 0.00141 2.12860 A4 2.13729 0.00063 -0.00046 0.00284 0.00238 2.13967 A5 2.07914 -0.00084 -0.00133 -0.00056 -0.00189 2.07726 A6 2.06676 0.00022 0.00178 -0.00228 -0.00049 2.06626 A7 2.05760 -0.00036 -0.00014 -0.00140 -0.00155 2.05605 A8 2.09860 0.00019 -0.00074 0.00165 0.00091 2.09951 A9 2.12698 0.00017 0.00088 -0.00024 0.00064 2.12762 A10 2.11593 -0.00003 0.00058 -0.00039 0.00019 2.11612 A11 2.08169 0.00004 -0.00015 0.00002 -0.00012 2.08157 A12 2.08557 -0.00000 -0.00044 0.00037 -0.00007 2.08550 A13 2.08437 0.00002 -0.00043 0.00053 0.00010 2.08447 A14 2.09147 0.00001 0.00011 -0.00023 -0.00013 2.09134 A15 2.10735 -0.00003 0.00032 -0.00029 0.00003 2.10738 A16 2.10575 -0.00004 0.00002 0.00005 0.00007 2.10582 A17 2.09095 0.00000 0.00066 -0.00088 -0.00023 2.09073 A18 2.08649 0.00003 -0.00067 0.00083 0.00015 2.08664 A19 2.06012 -0.00297 -0.00563 -0.00332 -0.00895 2.05116 A20 2.05303 -0.00056 -0.00249 0.00206 -0.00043 2.05260 A21 2.17004 0.00353 0.00812 0.00126 0.00938 2.17942 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.017937 0.001800 NO RMS Displacement 0.002925 0.001200 NO Predicted change in Energy=-4.083473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005269 -0.000000 0.038056 2 6 0 0.031413 -0.000000 1.424859 3 6 0 1.220202 0.000000 2.141380 4 6 0 2.406586 0.000000 1.425196 5 6 0 2.409663 0.000000 0.034396 6 6 0 1.199777 -0.000000 -0.651737 7 1 0 1.199816 -0.000000 -1.734227 8 1 0 3.349268 0.000000 -0.501510 9 17 0 3.928909 0.000000 2.290591 10 1 0 1.205401 0.000000 3.220877 11 7 0 -1.241300 -0.000000 2.175538 12 8 0 -2.279611 -0.000000 1.528145 13 8 0 -1.178744 -0.000000 3.398608 14 1 0 -0.956604 -0.000000 -0.473172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387289 0.000000 3 C 2.434286 1.388027 0.000000 4 C 2.782301 2.375173 1.385795 0.000000 5 C 2.414934 2.754897 2.419545 1.390803 0.000000 6 C 1.388506 2.382714 2.793192 2.402090 1.390900 7 H 2.143179 3.368233 3.875661 3.382048 2.142838 8 H 3.397653 3.836542 3.393786 2.144957 1.081689 9 Cl 4.533395 3.992489 2.712814 1.751108 2.720023 10 H 3.405301 2.145676 1.079599 2.160397 3.406451 11 N 2.469130 1.477605 2.461739 3.724256 4.232495 12 O 2.719007 2.313331 3.553132 4.687328 4.921440 13 O 3.559545 2.315203 2.708424 4.092547 4.918799 14 H 1.079997 2.139790 3.402112 3.861974 3.404318 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 H 2.154734 2.477849 0.000000 9 Cl 4.013161 4.862830 2.851633 0.000000 10 H 3.872618 4.955107 4.295617 2.878007 0.000000 11 N 3.735283 4.609264 5.314122 5.171489 2.660654 12 O 4.105853 4.769643 5.983626 6.255162 3.874358 13 O 4.697091 5.657168 5.976103 5.226454 2.390760 14 H 2.163762 2.498082 4.305965 5.613076 4.280218 11 12 13 14 11 N 0.000000 12 O 1.223604 0.000000 13 O 1.224669 2.170378 0.000000 14 H 2.663966 2.399087 3.878147 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418048 -1.721667 -0.000000 2 6 0 -0.865647 -0.408569 -0.000000 3 6 0 0.000000 0.676454 0.000000 4 6 0 1.361338 0.417254 0.000000 5 6 0 1.847605 -0.885772 -0.000000 6 6 0 0.951616 -1.949635 -0.000000 7 1 0 1.327880 -2.964628 -0.000000 8 1 0 2.914892 -1.061703 -0.000000 9 17 0 2.487984 1.757794 0.000000 10 1 0 -0.389065 1.683510 0.000000 11 7 0 -2.319921 -0.147029 -0.000000 12 8 0 -3.068497 -1.114935 -0.000000 13 8 0 -2.686351 1.021536 0.000000 14 1 0 -1.132396 -2.531667 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3152282 0.7212936 0.5499579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 558.1157855642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000618 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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) = -896.509526602 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0030 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 -0.000193364 -0.000000000 0.000114376 2 6 0.000091741 0.000000000 -0.000136114 3 6 -0.000145018 -0.000000000 0.000109416 4 6 0.000197891 0.000000000 -0.000062080 5 6 -0.000079045 -0.000000000 0.000031433 6 6 0.000239334 0.000000000 -0.000114248 7 1 0.000023600 0.000000000 -0.000037311 8 1 0.000030237 0.000000000 -0.000043960 9 17 0.000015342 0.000000000 -0.000016597 10 1 0.000021970 0.000000000 -0.000038459 11 7 0.000312339 0.000000000 0.001121621 12 8 -0.000491662 -0.000000000 -0.000377243 13 8 -0.000047453 -0.000000000 -0.000561456 14 1 0.000024088 0.000000000 0.000010622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121621 RMS 0.000233813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617013 RMS 0.000123049 Search for a local minimum. Step number 6 out of a maximum of 73 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 1 2 3 4 5 6 DE= -4.39D-05 DEPred=-4.08D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4099D-02 Trust test= 1.07D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.01316 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15790 0.15937 0.16001 0.16009 Eigenvalues --- 0.20248 0.22052 0.23314 0.24221 0.25001 Eigenvalues --- 0.25216 0.27949 0.29613 0.34747 0.34806 Eigenvalues --- 0.34813 0.34891 0.36848 0.38432 0.40361 Eigenvalues --- 0.41520 0.41791 0.41902 0.53338 0.66651 Eigenvalues --- 0.92490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.05886957D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09242 -0.09242 Iteration 1 RMS(Cart)= 0.00038510 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.71D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62160 0.00003 -0.00008 -0.00005 -0.00013 2.62147 R2 2.62390 0.00026 0.00011 0.00041 0.00052 2.62442 R3 2.04090 -0.00003 0.00004 -0.00017 -0.00012 2.04077 R4 2.62299 0.00007 0.00000 -0.00003 -0.00003 2.62297 R5 2.79227 0.00029 0.00011 0.00115 0.00126 2.79353 R6 2.61877 0.00023 0.00012 0.00030 0.00041 2.61919 R7 2.04015 -0.00004 0.00001 -0.00014 -0.00013 2.04002 R8 2.62824 0.00000 0.00006 -0.00020 -0.00014 2.62810 R9 3.30911 0.00001 0.00007 -0.00005 0.00002 3.30913 R10 2.62842 -0.00005 0.00006 -0.00031 -0.00025 2.62817 R11 2.04410 0.00005 0.00001 0.00009 0.00010 2.04420 R12 2.04561 0.00004 0.00002 0.00006 0.00007 2.04568 R13 2.31228 0.00062 0.00031 0.00074 0.00105 2.31332 R14 2.31429 -0.00056 -0.00033 -0.00081 -0.00115 2.31314 A1 2.06425 0.00003 -0.00011 0.00008 -0.00003 2.06421 A2 2.09034 -0.00001 -0.00002 -0.00001 -0.00003 2.09032 A3 2.12860 -0.00002 0.00013 -0.00007 0.00006 2.12865 A4 2.13967 -0.00007 0.00022 -0.00018 0.00004 2.13970 A5 2.07726 -0.00000 -0.00017 0.00024 0.00006 2.07732 A6 2.06626 0.00007 -0.00005 -0.00005 -0.00010 2.06616 A7 2.05605 0.00003 -0.00014 0.00008 -0.00006 2.05599 A8 2.09951 0.00001 0.00008 0.00013 0.00021 2.09973 A9 2.12762 -0.00004 0.00006 -0.00021 -0.00015 2.12747 A10 2.11612 -0.00001 0.00002 -0.00001 0.00001 2.11613 A11 2.08157 0.00004 -0.00001 0.00013 0.00012 2.08168 A12 2.08550 -0.00003 -0.00001 -0.00012 -0.00013 2.08537 A13 2.08447 0.00002 0.00001 0.00006 0.00007 2.08453 A14 2.09134 0.00001 -0.00001 0.00010 0.00008 2.09143 A15 2.10738 -0.00004 0.00000 -0.00016 -0.00015 2.10722 A16 2.10582 -0.00001 0.00001 -0.00003 -0.00002 2.10579 A17 2.09073 0.00003 -0.00002 0.00015 0.00013 2.09085 A18 2.08664 -0.00002 0.00001 -0.00012 -0.00010 2.08654 A19 2.05116 -0.00011 -0.00083 0.00003 -0.00080 2.05037 A20 2.05260 0.00008 -0.00004 0.00055 0.00051 2.05311 A21 2.17942 0.00003 0.00087 -0.00058 0.00028 2.17971 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001749 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.029440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005272 -0.000000 0.038233 2 6 0 0.031487 -0.000000 1.424966 3 6 0 1.220277 0.000000 2.141458 4 6 0 2.406789 0.000000 1.425063 5 6 0 2.409766 0.000000 0.034337 6 6 0 1.199994 -0.000000 -0.651728 7 1 0 1.200144 -0.000000 -1.734257 8 1 0 3.349333 0.000000 -0.501742 9 17 0 3.929293 0.000000 2.290157 10 1 0 1.205728 0.000000 3.220890 11 7 0 -1.241714 -0.000000 2.176136 12 8 0 -2.280057 -0.000000 1.527747 13 8 0 -1.179669 -0.000000 3.398625 14 1 0 -0.956591 -0.000000 -0.472885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387220 0.000000 3 C 2.434240 1.388014 0.000000 4 C 2.782325 2.375302 1.386014 0.000000 5 C 2.415041 2.755007 2.419679 1.390729 0.000000 6 C 1.388781 2.382870 2.793259 2.401960 1.390766 7 H 2.143536 3.368449 3.875767 3.381906 2.142687 8 H 3.397785 3.836705 3.394022 2.144986 1.081742 9 Cl 4.533427 3.992675 2.713094 1.751116 2.719869 10 H 3.405265 2.145737 1.079530 2.160450 3.406439 11 N 2.469700 1.478274 2.462235 3.725008 4.233274 12 O 2.719062 2.313827 3.553727 4.687970 4.921860 13 O 3.559697 2.315648 2.709282 4.093608 4.919601 14 H 1.079931 2.139658 3.401991 3.861934 3.404355 6 7 8 9 10 6 C 0.000000 7 H 1.082529 0.000000 8 H 2.154565 2.477520 0.000000 9 Cl 4.012948 4.862526 2.851500 0.000000 10 H 3.872622 4.955150 4.295699 2.878206 0.000000 11 N 3.736141 4.610189 5.314954 5.172264 2.661106 12 O 4.106198 4.769954 5.984050 6.255980 3.875233 13 O 4.697675 5.657736 5.977016 5.227829 2.392010 14 H 2.163989 2.498513 4.306021 5.613044 4.280140 11 12 13 14 11 N 0.000000 12 O 1.224158 0.000000 13 O 1.224062 2.170492 0.000000 14 H 2.664321 2.398768 3.877931 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417975 -1.721462 0.000000 2 6 0 -0.865576 -0.408437 0.000000 3 6 0 -0.000000 0.676625 -0.000000 4 6 0 1.361552 0.417374 -0.000000 5 6 0 1.847798 -0.885581 -0.000000 6 6 0 0.951972 -1.949407 -0.000000 7 1 0 1.328429 -2.964370 -0.000000 8 1 0 2.915122 -1.061606 -0.000000 9 17 0 2.488370 1.757779 -0.000000 10 1 0 -0.388882 1.683679 0.000000 11 7 0 -2.320498 -0.146716 0.000000 12 8 0 -3.068684 -1.115623 0.000000 13 8 0 -2.687294 1.021098 0.000000 14 1 0 -1.132284 -2.531408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154467 0.7210540 0.5498310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 558.0740665425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.16D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000027 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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) = -896.509527652 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0030 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 -0.000014401 0.000000000 0.000007561 2 6 -0.000055624 0.000000000 0.000051945 3 6 -0.000005286 0.000000000 -0.000015355 4 6 0.000073691 -0.000000000 0.000075499 5 6 0.000007731 -0.000000000 -0.000004750 6 6 -0.000010895 0.000000000 -0.000067552 7 1 -0.000003488 0.000000000 -0.000008639 8 1 0.000008333 -0.000000000 -0.000013064 9 17 -0.000001865 0.000000000 -0.000001328 10 1 0.000011594 -0.000000000 0.000017232 11 7 0.000018018 -0.000000000 0.000034696 12 8 -0.000028811 0.000000000 -0.000000298 13 8 0.000008695 -0.000000000 -0.000058489 14 1 -0.000007691 0.000000000 -0.000017458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075499 RMS 0.000026367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062581 RMS 0.000019851 Search for a local minimum. Step number 7 out of a maximum of 73 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 1 2 3 4 5 6 7 DE= -1.05D-06 DEPred=-1.03D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-03 DXNew= 8.4853D-01 7.2005D-03 Trust test= 1.02D+00 RLast= 2.40D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.01316 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15704 0.15931 0.16002 0.16030 Eigenvalues --- 0.21597 0.21997 0.23282 0.24203 0.24999 Eigenvalues --- 0.25470 0.28475 0.29626 0.34701 0.34793 Eigenvalues --- 0.34842 0.34911 0.36512 0.38435 0.39362 Eigenvalues --- 0.41678 0.41798 0.42521 0.52474 0.61429 Eigenvalues --- 0.92519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.60995723D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98783 0.01495 -0.00278 Iteration 1 RMS(Cart)= 0.00007839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00004 -0.00000 0.00007 0.00007 2.62154 R2 2.62442 0.00004 -0.00000 0.00010 0.00010 2.62451 R3 2.04077 0.00001 0.00000 0.00004 0.00004 2.04081 R4 2.62297 0.00005 0.00000 0.00011 0.00011 2.62307 R5 2.79353 -0.00001 -0.00001 -0.00005 -0.00006 2.79347 R6 2.61919 0.00003 -0.00000 0.00008 0.00008 2.61927 R7 2.04002 0.00002 0.00000 0.00004 0.00005 2.04006 R8 2.62810 0.00006 0.00000 0.00013 0.00014 2.62823 R9 3.30913 -0.00000 0.00000 -0.00002 -0.00002 3.30911 R10 2.62817 0.00006 0.00000 0.00012 0.00012 2.62829 R11 2.04420 0.00001 -0.00000 0.00004 0.00004 2.04424 R12 2.04568 0.00001 -0.00000 0.00002 0.00002 2.04571 R13 2.31332 0.00002 -0.00000 0.00005 0.00004 2.31336 R14 2.31314 -0.00006 0.00000 -0.00009 -0.00009 2.31305 A1 2.06421 0.00001 -0.00000 0.00002 0.00002 2.06423 A2 2.09032 0.00001 -0.00000 0.00008 0.00008 2.09039 A3 2.12865 -0.00002 0.00000 -0.00010 -0.00010 2.12856 A4 2.13970 -0.00001 0.00001 -0.00003 -0.00003 2.13968 A5 2.07732 0.00000 -0.00001 0.00002 0.00001 2.07733 A6 2.06616 0.00001 -0.00000 0.00002 0.00002 2.06618 A7 2.05599 0.00002 -0.00000 0.00009 0.00009 2.05608 A8 2.09973 -0.00000 -0.00000 0.00004 0.00004 2.09977 A9 2.12747 -0.00002 0.00000 -0.00014 -0.00013 2.12734 A10 2.11613 -0.00003 0.00000 -0.00013 -0.00013 2.11601 A11 2.08168 0.00001 -0.00000 0.00007 0.00006 2.08175 A12 2.08537 0.00001 0.00000 0.00006 0.00006 2.08543 A13 2.08453 0.00002 -0.00000 0.00009 0.00009 2.08463 A14 2.09143 -0.00000 -0.00000 0.00001 0.00001 2.09143 A15 2.10722 -0.00002 0.00000 -0.00010 -0.00010 2.10713 A16 2.10579 -0.00001 0.00000 -0.00005 -0.00005 2.10575 A17 2.09085 0.00000 -0.00000 0.00000 0.00000 2.09085 A18 2.08654 0.00001 0.00000 0.00005 0.00005 2.08659 A19 2.05037 0.00003 -0.00002 0.00011 0.00009 2.05046 A20 2.05311 -0.00003 -0.00001 -0.00011 -0.00012 2.05299 A21 2.17971 -0.00000 0.00002 0.00000 0.00003 2.17973 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.217133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.388 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0795 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.7511 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3908 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2242 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2241 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2708 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7663 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.9629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5961 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.0216 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7995 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3055 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.895 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2455 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.2717 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4828 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4351 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8299 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.735 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6531 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7971 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.5498 -DE/DX = 0.0 ! ! A19 A(2,11,12) 117.4775 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.6346 -DE/DX = 0.0 ! ! A21 A(12,11,13) 124.888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005272 0.000000 0.038233 2 6 0 0.031487 0.000000 1.424966 3 6 0 1.220277 -0.000000 2.141458 4 6 0 2.406789 -0.000000 1.425063 5 6 0 2.409766 -0.000000 0.034337 6 6 0 1.199994 -0.000000 -0.651728 7 1 0 1.200144 -0.000000 -1.734257 8 1 0 3.349333 -0.000000 -0.501742 9 17 0 3.929293 -0.000000 2.290157 10 1 0 1.205728 -0.000000 3.220890 11 7 0 -1.241714 0.000000 2.176136 12 8 0 -2.280057 0.000000 1.527747 13 8 0 -1.179669 0.000000 3.398625 14 1 0 -0.956591 0.000000 -0.472885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387220 0.000000 3 C 2.434240 1.388014 0.000000 4 C 2.782325 2.375302 1.386014 0.000000 5 C 2.415041 2.755007 2.419679 1.390729 0.000000 6 C 1.388781 2.382870 2.793259 2.401960 1.390766 7 H 2.143536 3.368449 3.875767 3.381906 2.142687 8 H 3.397785 3.836705 3.394022 2.144986 1.081742 9 Cl 4.533427 3.992675 2.713094 1.751116 2.719869 10 H 3.405265 2.145737 1.079530 2.160450 3.406439 11 N 2.469700 1.478274 2.462235 3.725008 4.233274 12 O 2.719062 2.313827 3.553727 4.687970 4.921860 13 O 3.559697 2.315648 2.709282 4.093608 4.919601 14 H 1.079931 2.139658 3.401991 3.861934 3.404355 6 7 8 9 10 6 C 0.000000 7 H 1.082529 0.000000 8 H 2.154565 2.477520 0.000000 9 Cl 4.012948 4.862526 2.851500 0.000000 10 H 3.872622 4.955150 4.295699 2.878206 0.000000 11 N 3.736141 4.610189 5.314954 5.172264 2.661106 12 O 4.106198 4.769954 5.984050 6.255980 3.875233 13 O 4.697675 5.657736 5.977016 5.227829 2.392010 14 H 2.163989 2.498513 4.306021 5.613044 4.280140 11 12 13 14 11 N 0.000000 12 O 1.224158 0.000000 13 O 1.224062 2.170492 0.000000 14 H 2.664321 2.398768 3.877931 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417975 -1.721462 0.000000 2 6 0 -0.865576 -0.408437 0.000000 3 6 0 0.000000 0.676625 -0.000000 4 6 0 1.361552 0.417374 -0.000000 5 6 0 1.847798 -0.885581 -0.000000 6 6 0 0.951972 -1.949407 -0.000000 7 1 0 1.328429 -2.964370 -0.000000 8 1 0 2.915122 -1.061606 -0.000000 9 17 0 2.488370 1.757779 -0.000000 10 1 0 -0.388882 1.683679 0.000000 11 7 0 -2.320498 -0.146716 0.000000 12 8 0 -3.068684 -1.115623 0.000000 13 8 0 -2.687294 1.021098 0.000000 14 1 0 -1.132284 -2.531408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154467 0.7210540 0.5498310 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -101.57714 -19.17470 -19.17466 -14.56961 -10.27117 Alpha occ. eigenvalues -- -10.26026 -10.22426 -10.22274 -10.22012 -10.21943 Alpha occ. eigenvalues -- -9.49140 -7.25603 -7.24630 -7.24589 -1.25082 Alpha occ. eigenvalues -- -1.07792 -0.93246 -0.88184 -0.82531 -0.77935 Alpha occ. eigenvalues -- -0.72810 -0.65141 -0.61584 -0.58194 -0.55576 Alpha occ. eigenvalues -- -0.53950 -0.53530 -0.50727 -0.48590 -0.47039 Alpha occ. eigenvalues -- -0.43268 -0.41993 -0.40294 -0.36733 -0.34277 Alpha occ. eigenvalues -- -0.33531 -0.33071 -0.31594 -0.30690 -0.28389 Alpha virt. eigenvalues -- -0.11448 -0.05618 -0.02972 -0.01605 -0.00304 Alpha virt. eigenvalues -- 0.01471 0.01813 0.03682 0.04077 0.04750 Alpha virt. eigenvalues -- 0.05024 0.07058 0.07788 0.08149 0.08694 Alpha virt. eigenvalues -- 0.10060 0.10357 0.11466 0.11545 0.12222 Alpha virt. eigenvalues -- 0.12360 0.12851 0.13613 0.14253 0.15630 Alpha virt. eigenvalues -- 0.16252 0.16658 0.16852 0.17299 0.17902 Alpha virt. eigenvalues -- 0.18425 0.19535 0.19868 0.20528 0.20821 Alpha virt. eigenvalues -- 0.21231 0.21947 0.22373 0.24477 0.24496 Alpha virt. eigenvalues -- 0.25258 0.26131 0.26227 0.26790 0.27190 Alpha virt. eigenvalues -- 0.28151 0.29287 0.29824 0.30420 0.33289 Alpha virt. eigenvalues -- 0.34659 0.37263 0.38560 0.39530 0.40752 Alpha virt. eigenvalues -- 0.41195 0.42415 0.42697 0.43292 0.43806 Alpha virt. eigenvalues -- 0.43995 0.46399 0.47985 0.49037 0.49945 Alpha virt. eigenvalues -- 0.49983 0.50028 0.51471 0.52853 0.55445 Alpha virt. eigenvalues -- 0.55491 0.56470 0.58575 0.59350 0.61118 Alpha virt. eigenvalues -- 0.61136 0.61561 0.62728 0.63557 0.65650 Alpha virt. eigenvalues -- 0.67404 0.67915 0.69983 0.72326 0.73749 Alpha virt. eigenvalues -- 0.74907 0.76059 0.76613 0.77109 0.78515 Alpha virt. eigenvalues -- 0.79779 0.80440 0.80759 0.82048 0.83435 Alpha virt. eigenvalues -- 0.84859 0.86666 0.89359 0.89598 0.92732 Alpha virt. eigenvalues -- 0.96386 0.99200 1.02312 1.03225 1.05509 Alpha virt. eigenvalues -- 1.06217 1.06850 1.10970 1.11578 1.12382 Alpha virt. eigenvalues -- 1.13812 1.14447 1.16442 1.19121 1.19555 Alpha virt. eigenvalues -- 1.20964 1.21604 1.22891 1.25135 1.26666 Alpha virt. eigenvalues -- 1.28960 1.29199 1.29508 1.31269 1.32418 Alpha virt. eigenvalues -- 1.33205 1.34897 1.47020 1.47976 1.50218 Alpha virt. eigenvalues -- 1.50396 1.54548 1.57464 1.58782 1.61854 Alpha virt. eigenvalues -- 1.62814 1.63483 1.68095 1.70742 1.71161 Alpha virt. eigenvalues -- 1.74201 1.75918 1.82878 1.84636 1.85815 Alpha virt. eigenvalues -- 1.86250 1.88251 1.89835 2.02203 2.04038 Alpha virt. eigenvalues -- 2.14207 2.16033 2.25496 2.26080 2.27083 Alpha virt. eigenvalues -- 2.34192 2.34482 2.36913 2.39141 2.46539 Alpha virt. eigenvalues -- 2.47041 2.47822 2.52388 2.55958 2.58660 Alpha virt. eigenvalues -- 2.58675 2.59496 2.62865 2.66278 2.67939 Alpha virt. eigenvalues -- 2.74132 2.74360 2.77422 2.78524 2.79626 Alpha virt. eigenvalues -- 2.81115 2.81572 2.82810 2.85100 2.86027 Alpha virt. eigenvalues -- 2.99552 3.02503 3.05943 3.06993 3.11324 Alpha virt. eigenvalues -- 3.14702 3.18720 3.22318 3.24223 3.24692 Alpha virt. eigenvalues -- 3.27239 3.31078 3.33595 3.36199 3.37877 Alpha virt. eigenvalues -- 3.41917 3.42751 3.45277 3.50109 3.53337 Alpha virt. eigenvalues -- 3.53576 3.55265 3.55712 3.56435 3.56937 Alpha virt. eigenvalues -- 3.61311 3.61463 3.72067 3.74752 3.75804 Alpha virt. eigenvalues -- 3.77810 3.80378 3.86873 3.88001 3.89052 Alpha virt. eigenvalues -- 3.89935 3.92624 4.02866 4.10922 4.26610 Alpha virt. eigenvalues -- 4.38278 4.46435 4.55166 4.62195 4.73678 Alpha virt. eigenvalues -- 4.77207 4.80013 4.81516 4.99775 5.01128 Alpha virt. eigenvalues -- 5.02778 5.03589 5.09316 5.25738 5.46990 Alpha virt. eigenvalues -- 5.50047 5.98048 6.32679 6.70939 6.72893 Alpha virt. eigenvalues -- 6.80167 6.83093 6.91012 6.94673 7.03251 Alpha virt. eigenvalues -- 7.16055 7.24960 7.28151 9.87605 23.56435 Alpha virt. eigenvalues -- 23.96583 23.97082 24.03959 24.09593 24.10652 Alpha virt. eigenvalues -- 25.85512 26.24893 27.33863 35.54620 49.93461 Alpha virt. eigenvalues -- 50.04524 215.87640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.024608 0.313876 -2.330646 -1.555330 -0.836510 0.968136 2 C 0.313876 10.680328 0.218114 -2.064682 -1.960451 -0.839416 3 C -2.330646 0.218114 13.780672 -0.662622 -2.945798 -2.185381 4 C -1.555330 -2.064682 -0.662622 11.147045 -0.888221 -0.446782 5 C -0.836510 -1.960451 -2.945798 -0.888221 11.476141 1.046462 6 C 0.968136 -0.839416 -2.185381 -0.446782 1.046462 7.130315 7 H -0.072231 0.026580 -0.004321 0.043570 -0.100525 0.447921 8 H 0.035650 -0.003742 0.001804 -0.033620 0.387296 -0.047344 9 Cl 0.039004 -0.019497 0.424746 -0.882812 0.361326 0.101691 10 H 0.022753 -0.028359 0.407130 -0.054862 0.006042 0.000271 11 N -0.037638 -0.233763 0.216587 -0.046037 0.109880 -0.032754 12 O 0.175097 -0.367642 -0.029502 0.058294 -0.002883 0.124536 13 O 0.071424 -0.342361 0.128049 0.124597 -0.047282 0.022264 14 H 0.469609 -0.083069 0.019525 0.000100 0.026539 -0.078549 7 8 9 10 11 12 1 C -0.072231 0.035650 0.039004 0.022753 -0.037638 0.175097 2 C 0.026580 -0.003742 -0.019497 -0.028359 -0.233763 -0.367642 3 C -0.004321 0.001804 0.424746 0.407130 0.216587 -0.029502 4 C 0.043570 -0.033620 -0.882812 -0.054862 -0.046037 0.058294 5 C -0.100525 0.387296 0.361326 0.006042 0.109880 -0.002883 6 C 0.447921 -0.047344 0.101691 0.000271 -0.032754 0.124536 7 H 0.564702 -0.004903 -0.000632 0.000059 -0.000234 0.000134 8 H -0.004903 0.543548 -0.006018 -0.000035 0.000216 -0.000018 9 Cl -0.000632 -0.006018 16.997361 -0.006925 -0.004297 -0.000091 10 H 0.000059 -0.000035 -0.006925 0.490871 -0.013086 0.000383 11 N -0.000234 0.000216 -0.004297 -0.013086 6.253362 0.425432 12 O 0.000134 -0.000018 -0.000091 0.000383 0.425432 7.818201 13 O 0.000035 0.000035 0.005567 0.005259 0.406089 -0.056916 14 H -0.004727 -0.000325 0.000355 -0.000281 -0.009348 0.003803 13 14 1 C 0.071424 0.469609 2 C -0.342361 -0.083069 3 C 0.128049 0.019525 4 C 0.124597 0.000100 5 C -0.047282 0.026539 6 C 0.022264 -0.078549 7 H 0.000035 -0.004727 8 H 0.000035 -0.000325 9 Cl 0.005567 0.000355 10 H 0.005259 -0.000281 11 N 0.406089 -0.009348 12 O -0.056916 0.003803 13 O 7.831435 0.000022 14 H 0.000022 0.513821 Mulliken charges: 1 1 C -0.287803 2 C 0.704085 3 C -1.038358 4 C 1.261362 5 C -0.632016 6 C -0.211369 7 H 0.104574 8 H 0.127456 9 Cl -0.009778 10 H 0.170779 11 N -0.034410 12 O -0.148828 13 O -0.148218 14 H 0.142524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145279 2 C 0.704085 3 C -0.867579 4 C 1.261362 5 C -0.504561 6 C -0.106795 9 Cl -0.009778 11 N -0.034410 12 O -0.148828 13 O -0.148218 Electronic spatial extent (au): = 1828.8549 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5682 Y= -2.0057 Z= 0.0000 Tot= 4.0933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9994 YY= -59.9133 ZZ= -64.7519 XY= -2.9608 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4446 YY= 6.6415 ZZ= 1.8030 XY= -2.9608 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4057 YYY= -6.3841 ZZZ= -0.0000 XYY= 5.9020 XXY= -3.5416 XXZ= 0.0000 XZZ= -9.2111 YZZ= 4.3105 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1673.8407 YYYY= -655.1925 ZZZZ= -69.3311 XXXY= -166.9446 XXXZ= -0.0000 YYYX= -145.5749 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -378.9941 XXZZ= -266.4645 YYZZ= -138.1237 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -47.4159 N-N= 5.580740665425D+02 E-N=-3.228795221942D+03 KE= 8.938097208647D+02 Symmetry A' KE= 8.326569194616D+02 Symmetry A" KE= 6.115280140307D+01 B after Tr= -0.026271 -0.000000 0.046781 Rot= 0.999998 -0.000000 -0.002147 -0.000000 Ang= -0.25 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 Cl,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 N,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 O,11,B12,2,A11,1,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.38722025 B2=1.38801393 B3=1.38601369 B4=1.39072918 B5=1.38878108 B6=1.08252887 B7=1.08174245 B8=1.75111578 B9=1.07953007 B10=1.4782743 B11=1.22415801 B12=1.22406243 B13=1.0799306 A1=122.59605066 A2=117.79949813 A3=121.24547723 A4=118.27080174 A5=119.79712493 A6=120.73501609 A7=119.4828152 A8=121.89503352 A9=119.02157884 A10=117.47749005 A11=117.63455293 A12=119.76632426 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4O 2NCl meta-chloronitrobenzene\\0,1\C,-0.0052719895,0.,0.0382331071\C,0. 0314865127,0.,1.4249662562\C,1.2202767154,0.,2.1414580828\C,2.40678900 64,0.,1.4250625701\C,2.4097655102,0.,0.034336575\C,1.1999943239,0.,-0. 6517277641\H,1.2001440445,0.,-1.7342566213\H,3.3493327927,0.,-0.501741 8236\Cl,3.9292931305,0.,2.2901565901\H,1.2057281734,0.,3.2208901106\N, -1.2417139216,0.,2.1761357238\O,-2.2800565109,0.,1.5277473416\O,-1.179 6692599,0.,3.3986246938\H,-0.956591364,0.,-0.4728848421\\Version=ES64L -G16RevC.01\State=1-A'\HF=-896.5095277\RMSD=6.218e-09\RMSF=2.637e-05\D ipole=1.041974,0.,-1.2279168\Quadrupole=-6.3578873,1.3404965,5.0173908 ,0.,1.9866339,0.\PG=CS [SG(C6H4Cl1N1O2)]\\@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 33 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 33 minutes 35.1 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 08:24:14 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/198783/Gau-1502464.chk" --------------------------------- C6H4O2NCl meta-chloronitrobenzene --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0052719895,0.,0.0382331071 C,0,0.0314865127,0.,1.4249662562 C,0,1.2202767154,0.,2.1414580828 C,0,2.4067890064,0.,1.4250625701 C,0,2.4097655102,0.,0.034336575 C,0,1.1999943239,0.,-0.6517277641 H,0,1.2001440445,0.,-1.7342566213 H,0,3.3493327927,0.,-0.5017418236 Cl,0,3.9292931305,0.,2.2901565901 H,0,1.2057281734,0.,3.2208901106 N,0,-1.2417139216,0.,2.1761357238 O,0,-2.2800565109,0.,1.5277473416 O,0,-1.1796692599,0.,3.3986246938 H,0,-0.956591364,0.,-0.4728848421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.388 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.386 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.7511 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.2242 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.2241 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2708 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.7663 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.9629 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.5961 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.0216 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 118.3824 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7995 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3055 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.895 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2455 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.2717 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.4828 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4351 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.8299 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.735 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6531 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7971 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.5498 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 117.4775 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 117.6346 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 124.888 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 -0.005272 0.000000 0.038233 2 6 0 0.031487 0.000000 1.424966 3 6 0 1.220277 -0.000000 2.141458 4 6 0 2.406789 -0.000000 1.425063 5 6 0 2.409766 -0.000000 0.034337 6 6 0 1.199994 -0.000000 -0.651728 7 1 0 1.200144 -0.000000 -1.734257 8 1 0 3.349333 -0.000000 -0.501742 9 17 0 3.929293 -0.000000 2.290157 10 1 0 1.205728 -0.000000 3.220890 11 7 0 -1.241714 0.000000 2.176136 12 8 0 -2.280057 0.000000 1.527747 13 8 0 -1.179669 0.000000 3.398625 14 1 0 -0.956591 0.000000 -0.472885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387220 0.000000 3 C 2.434240 1.388014 0.000000 4 C 2.782325 2.375302 1.386014 0.000000 5 C 2.415041 2.755007 2.419679 1.390729 0.000000 6 C 1.388781 2.382870 2.793259 2.401960 1.390766 7 H 2.143536 3.368449 3.875767 3.381906 2.142687 8 H 3.397785 3.836705 3.394022 2.144986 1.081742 9 Cl 4.533427 3.992675 2.713094 1.751116 2.719869 10 H 3.405265 2.145737 1.079530 2.160450 3.406439 11 N 2.469700 1.478274 2.462235 3.725008 4.233274 12 O 2.719062 2.313827 3.553727 4.687970 4.921860 13 O 3.559697 2.315648 2.709282 4.093608 4.919601 14 H 1.079931 2.139658 3.401991 3.861934 3.404355 6 7 8 9 10 6 C 0.000000 7 H 1.082529 0.000000 8 H 2.154565 2.477520 0.000000 9 Cl 4.012948 4.862526 2.851500 0.000000 10 H 3.872622 4.955150 4.295699 2.878206 0.000000 11 N 3.736141 4.610189 5.314954 5.172264 2.661106 12 O 4.106198 4.769954 5.984050 6.255980 3.875233 13 O 4.697675 5.657736 5.977016 5.227829 2.392010 14 H 2.163989 2.498513 4.306021 5.613044 4.280140 11 12 13 14 11 N 0.000000 12 O 1.224158 0.000000 13 O 1.224062 2.170492 0.000000 14 H 2.664321 2.398768 3.877931 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417975 -1.721462 0.000000 2 6 0 -0.865576 -0.408437 0.000000 3 6 0 -0.000000 0.676625 -0.000000 4 6 0 1.361552 0.417374 -0.000000 5 6 0 1.847798 -0.885581 0.000000 6 6 0 0.951972 -1.949407 0.000000 7 1 0 1.328429 -2.964370 0.000000 8 1 0 2.915122 -1.061606 0.000000 9 17 0 2.488370 1.757779 -0.000000 10 1 0 -0.388882 1.683679 -0.000000 11 7 0 -2.320498 -0.146716 -0.000000 12 8 0 -3.068684 -1.115623 0.000000 13 8 0 -2.687294 1.021098 -0.000000 14 1 0 -1.132284 -2.531408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154467 0.7210540 0.5498310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 558.0740665425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.16D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198783/Gau-1502464.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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') 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) = -896.509527652 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 302 NOA= 40 NOB= 40 NVA= 262 NVB= 262 **** Warning!!: The largest alpha MO coefficient is 0.20625466D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.33D-14 2.22D-09 XBig12= 1.66D+02 7.68D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.33D-14 2.22D-09 XBig12= 1.10D+02 4.32D+00. 42 vectors produced by pass 2 Test12= 2.33D-14 2.22D-09 XBig12= 1.42D+00 2.14D-01. 42 vectors produced by pass 3 Test12= 2.33D-14 2.22D-09 XBig12= 8.75D-03 1.20D-02. 42 vectors produced by pass 4 Test12= 2.33D-14 2.22D-09 XBig12= 3.29D-05 6.67D-04. 42 vectors produced by pass 5 Test12= 2.33D-14 2.22D-09 XBig12= 5.10D-08 2.68D-05. 24 vectors produced by pass 6 Test12= 2.33D-14 2.22D-09 XBig12= 8.10D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 2.33D-14 2.22D-09 XBig12= 1.31D-13 5.30D-08. 1 vectors produced by pass 8 Test12= 2.33D-14 2.22D-09 XBig12= 2.36D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 280 with 45 vectors. Isotropic polarizability for W= 0.000000 100.45 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -101.57714 -19.17470 -19.17466 -14.56961 -10.27117 Alpha occ. eigenvalues -- -10.26026 -10.22426 -10.22274 -10.22012 -10.21943 Alpha occ. eigenvalues -- -9.49140 -7.25603 -7.24630 -7.24589 -1.25082 Alpha occ. eigenvalues -- -1.07792 -0.93246 -0.88184 -0.82531 -0.77935 Alpha occ. eigenvalues -- -0.72810 -0.65141 -0.61584 -0.58194 -0.55576 Alpha occ. eigenvalues -- -0.53950 -0.53530 -0.50727 -0.48590 -0.47039 Alpha occ. eigenvalues -- -0.43268 -0.41993 -0.40294 -0.36733 -0.34277 Alpha occ. eigenvalues -- -0.33531 -0.33071 -0.31594 -0.30690 -0.28389 Alpha virt. eigenvalues -- -0.11448 -0.05618 -0.02972 -0.01605 -0.00304 Alpha virt. eigenvalues -- 0.01471 0.01813 0.03682 0.04077 0.04750 Alpha virt. eigenvalues -- 0.05024 0.07058 0.07788 0.08149 0.08694 Alpha virt. eigenvalues -- 0.10060 0.10357 0.11466 0.11545 0.12222 Alpha virt. eigenvalues -- 0.12360 0.12851 0.13613 0.14253 0.15630 Alpha virt. eigenvalues -- 0.16252 0.16658 0.16852 0.17299 0.17902 Alpha virt. eigenvalues -- 0.18425 0.19535 0.19868 0.20528 0.20821 Alpha virt. eigenvalues -- 0.21231 0.21947 0.22373 0.24477 0.24496 Alpha virt. eigenvalues -- 0.25258 0.26131 0.26227 0.26790 0.27190 Alpha virt. eigenvalues -- 0.28151 0.29287 0.29824 0.30420 0.33289 Alpha virt. eigenvalues -- 0.34659 0.37263 0.38560 0.39530 0.40752 Alpha virt. eigenvalues -- 0.41195 0.42415 0.42697 0.43292 0.43806 Alpha virt. eigenvalues -- 0.43995 0.46399 0.47985 0.49037 0.49945 Alpha virt. eigenvalues -- 0.49983 0.50028 0.51471 0.52853 0.55445 Alpha virt. eigenvalues -- 0.55491 0.56470 0.58575 0.59350 0.61118 Alpha virt. eigenvalues -- 0.61136 0.61561 0.62728 0.63557 0.65650 Alpha virt. eigenvalues -- 0.67404 0.67915 0.69983 0.72326 0.73749 Alpha virt. eigenvalues -- 0.74907 0.76059 0.76613 0.77109 0.78515 Alpha virt. eigenvalues -- 0.79779 0.80440 0.80759 0.82048 0.83435 Alpha virt. eigenvalues -- 0.84859 0.86666 0.89359 0.89598 0.92732 Alpha virt. eigenvalues -- 0.96386 0.99200 1.02312 1.03225 1.05509 Alpha virt. eigenvalues -- 1.06217 1.06850 1.10970 1.11578 1.12382 Alpha virt. eigenvalues -- 1.13812 1.14447 1.16442 1.19121 1.19555 Alpha virt. eigenvalues -- 1.20964 1.21604 1.22891 1.25135 1.26666 Alpha virt. eigenvalues -- 1.28960 1.29199 1.29508 1.31269 1.32418 Alpha virt. eigenvalues -- 1.33205 1.34897 1.47020 1.47976 1.50218 Alpha virt. eigenvalues -- 1.50396 1.54548 1.57464 1.58782 1.61854 Alpha virt. eigenvalues -- 1.62814 1.63483 1.68095 1.70742 1.71161 Alpha virt. eigenvalues -- 1.74201 1.75918 1.82878 1.84636 1.85815 Alpha virt. eigenvalues -- 1.86250 1.88251 1.89835 2.02203 2.04038 Alpha virt. eigenvalues -- 2.14207 2.16033 2.25496 2.26080 2.27083 Alpha virt. eigenvalues -- 2.34192 2.34482 2.36913 2.39141 2.46539 Alpha virt. eigenvalues -- 2.47041 2.47822 2.52388 2.55958 2.58660 Alpha virt. eigenvalues -- 2.58675 2.59496 2.62865 2.66278 2.67939 Alpha virt. eigenvalues -- 2.74132 2.74360 2.77422 2.78524 2.79626 Alpha virt. eigenvalues -- 2.81115 2.81572 2.82810 2.85100 2.86027 Alpha virt. eigenvalues -- 2.99552 3.02503 3.05943 3.06993 3.11324 Alpha virt. eigenvalues -- 3.14702 3.18720 3.22318 3.24223 3.24692 Alpha virt. eigenvalues -- 3.27239 3.31078 3.33595 3.36199 3.37877 Alpha virt. eigenvalues -- 3.41917 3.42751 3.45277 3.50109 3.53337 Alpha virt. eigenvalues -- 3.53576 3.55265 3.55712 3.56435 3.56937 Alpha virt. eigenvalues -- 3.61311 3.61463 3.72067 3.74752 3.75804 Alpha virt. eigenvalues -- 3.77810 3.80378 3.86873 3.88001 3.89052 Alpha virt. eigenvalues -- 3.89935 3.92624 4.02866 4.10922 4.26610 Alpha virt. eigenvalues -- 4.38278 4.46435 4.55166 4.62195 4.73678 Alpha virt. eigenvalues -- 4.77207 4.80013 4.81516 4.99775 5.01128 Alpha virt. eigenvalues -- 5.02778 5.03589 5.09316 5.25738 5.46990 Alpha virt. eigenvalues -- 5.50047 5.98048 6.32679 6.70939 6.72893 Alpha virt. eigenvalues -- 6.80167 6.83093 6.91012 6.94673 7.03251 Alpha virt. eigenvalues -- 7.16055 7.24960 7.28151 9.87605 23.56435 Alpha virt. eigenvalues -- 23.96583 23.97082 24.03959 24.09593 24.10652 Alpha virt. eigenvalues -- 25.85512 26.24893 27.33863 35.54620 49.93461 Alpha virt. eigenvalues -- 50.04524 215.87640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.024609 0.313876 -2.330646 -1.555330 -0.836510 0.968136 2 C 0.313876 10.680329 0.218114 -2.064682 -1.960451 -0.839416 3 C -2.330646 0.218114 13.780672 -0.662621 -2.945797 -2.185381 4 C -1.555330 -2.064682 -0.662621 11.147045 -0.888220 -0.446782 5 C -0.836510 -1.960451 -2.945797 -0.888220 11.476141 1.046462 6 C 0.968136 -0.839416 -2.185381 -0.446782 1.046462 7.130315 7 H -0.072231 0.026580 -0.004321 0.043570 -0.100525 0.447921 8 H 0.035650 -0.003742 0.001804 -0.033620 0.387296 -0.047344 9 Cl 0.039004 -0.019497 0.424746 -0.882812 0.361326 0.101691 10 H 0.022753 -0.028359 0.407130 -0.054862 0.006042 0.000271 11 N -0.037638 -0.233763 0.216587 -0.046037 0.109880 -0.032754 12 O 0.175097 -0.367642 -0.029502 0.058294 -0.002883 0.124536 13 O 0.071424 -0.342361 0.128049 0.124597 -0.047282 0.022264 14 H 0.469609 -0.083069 0.019525 0.000100 0.026539 -0.078549 7 8 9 10 11 12 1 C -0.072231 0.035650 0.039004 0.022753 -0.037638 0.175097 2 C 0.026580 -0.003742 -0.019497 -0.028359 -0.233763 -0.367642 3 C -0.004321 0.001804 0.424746 0.407130 0.216587 -0.029502 4 C 0.043570 -0.033620 -0.882812 -0.054862 -0.046037 0.058294 5 C -0.100525 0.387296 0.361326 0.006042 0.109880 -0.002883 6 C 0.447921 -0.047344 0.101691 0.000271 -0.032754 0.124536 7 H 0.564702 -0.004903 -0.000632 0.000059 -0.000234 0.000134 8 H -0.004903 0.543548 -0.006018 -0.000035 0.000216 -0.000018 9 Cl -0.000632 -0.006018 16.997361 -0.006925 -0.004297 -0.000091 10 H 0.000059 -0.000035 -0.006925 0.490871 -0.013086 0.000383 11 N -0.000234 0.000216 -0.004297 -0.013086 6.253362 0.425432 12 O 0.000134 -0.000018 -0.000091 0.000383 0.425432 7.818201 13 O 0.000035 0.000035 0.005567 0.005259 0.406089 -0.056916 14 H -0.004727 -0.000325 0.000355 -0.000281 -0.009348 0.003803 13 14 1 C 0.071424 0.469609 2 C -0.342361 -0.083069 3 C 0.128049 0.019525 4 C 0.124597 0.000100 5 C -0.047282 0.026539 6 C 0.022264 -0.078549 7 H 0.000035 -0.004727 8 H 0.000035 -0.000325 9 Cl 0.005567 0.000355 10 H 0.005259 -0.000281 11 N 0.406089 -0.009348 12 O -0.056916 0.003803 13 O 7.831435 0.000022 14 H 0.000022 0.513821 Mulliken charges: 1 1 C -0.287803 2 C 0.704085 3 C -1.038358 4 C 1.261362 5 C -0.632017 6 C -0.211369 7 H 0.104574 8 H 0.127456 9 Cl -0.009778 10 H 0.170779 11 N -0.034410 12 O -0.148827 13 O -0.148218 14 H 0.142524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145279 2 C 0.704085 3 C -0.867579 4 C 1.261362 5 C -0.504561 6 C -0.106795 9 Cl -0.009778 11 N -0.034410 12 O -0.148827 13 O -0.148218 APT charges: 1 1 C -0.053730 2 C -0.060877 3 C -0.113186 4 C 0.382723 5 C -0.073104 6 C -0.027101 7 H 0.045146 8 H 0.073430 9 Cl -0.306169 10 H 0.124426 11 N 1.213311 12 O -0.663009 13 O -0.651194 14 H 0.109334 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055604 2 C -0.060877 3 C 0.011240 4 C 0.382723 5 C 0.000326 6 C 0.018045 9 Cl -0.306169 11 N 1.213311 12 O -0.663009 13 O -0.651194 Electronic spatial extent (au): = 1828.8549 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5682 Y= -2.0057 Z= 0.0000 Tot= 4.0933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9994 YY= -59.9133 ZZ= -64.7519 XY= -2.9608 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4445 YY= 6.6415 ZZ= 1.8030 XY= -2.9608 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4057 YYY= -6.3841 ZZZ= -0.0000 XYY= 5.9020 XXY= -3.5416 XXZ= 0.0000 XZZ= -9.2111 YZZ= 4.3105 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1673.8405 YYYY= -655.1924 ZZZZ= -69.3311 XXXY= -166.9445 XXXZ= -0.0000 YYYX= -145.5749 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -378.9941 XXZZ= -266.4645 YYZZ= -138.1237 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -47.4159 N-N= 5.580740665425D+02 E-N=-3.228795222567D+03 KE= 8.938097204808D+02 Symmetry A' KE= 8.326569192532D+02 Symmetry A" KE= 6.115280122759D+01 Exact polarizability: 131.603 10.083 115.977 -0.000 -0.000 53.762 Approx polarizability: 201.660 14.897 213.139 0.000 -0.000 85.937 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 --- -3.7542 -2.6125 -0.0029 -0.0027 -0.0025 1.5224 Low frequencies --- 47.4735 156.3727 177.8571 Diagonal vibrational polarizability: 9.0761392 7.3528577 8.4647855 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 -- 47.4727 156.3725 177.8571 Red. masses -- 13.6675 6.1287 14.8469 Frc consts -- 0.0181 0.0883 0.2767 IR Inten -- 0.2594 1.0212 1.6328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.00 -0.00 0.08 -0.06 0.22 0.00 2 6 -0.00 0.00 -0.04 -0.00 -0.00 0.30 -0.06 0.22 -0.00 3 6 -0.00 0.00 0.01 0.00 0.00 0.44 -0.05 0.24 -0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.00 0.17 -0.04 0.16 -0.00 5 6 -0.00 -0.00 -0.14 0.00 0.00 -0.11 -0.09 0.14 -0.00 6 6 0.00 -0.00 -0.21 -0.00 0.00 -0.10 -0.09 0.16 0.00 7 1 0.00 -0.00 -0.32 -0.00 0.00 -0.32 -0.12 0.15 0.00 8 1 -0.00 0.00 -0.17 0.00 0.00 -0.37 -0.10 0.13 -0.00 9 17 -0.00 -0.00 0.15 0.00 0.00 -0.11 0.36 -0.15 0.00 10 1 0.00 0.00 0.07 -0.00 -0.00 0.58 -0.03 0.26 0.00 11 7 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.14 -0.09 -0.00 12 8 -0.00 -0.00 0.64 -0.00 0.00 -0.15 0.12 -0.30 0.00 13 8 -0.00 0.00 -0.56 0.00 -0.00 -0.19 -0.47 -0.20 0.00 14 1 0.00 0.00 -0.16 -0.00 -0.00 -0.03 -0.09 0.25 -0.00 4 5 6 A" A' A' Frequencies -- 200.3113 329.2629 383.8643 Red. masses -- 4.7047 7.3421 10.3754 Frc consts -- 0.1112 0.4690 0.9008 IR Inten -- 0.3586 0.3363 1.3483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.33 -0.11 0.14 -0.00 -0.04 -0.06 -0.00 2 6 0.00 0.00 0.11 0.07 0.20 0.00 -0.03 -0.04 -0.00 3 6 0.00 0.00 -0.12 0.17 0.06 -0.00 0.22 -0.19 -0.00 4 6 -0.00 -0.00 -0.21 0.12 -0.15 0.00 0.30 -0.15 -0.00 5 6 0.00 0.00 -0.32 -0.01 -0.21 0.00 0.19 -0.22 -0.00 6 6 -0.00 0.00 0.02 -0.18 -0.09 -0.00 -0.02 -0.11 0.00 7 1 -0.00 0.00 0.07 -0.35 -0.16 -0.00 -0.13 -0.15 0.00 8 1 0.00 -0.00 -0.53 -0.04 -0.36 0.00 0.16 -0.43 0.00 9 17 -0.00 -0.00 0.12 -0.16 0.03 -0.00 0.12 0.26 0.00 10 1 -0.00 -0.00 -0.16 0.34 0.13 -0.00 0.34 -0.14 0.00 11 7 0.00 0.00 0.01 0.12 0.09 0.00 -0.22 0.02 0.00 12 8 0.00 0.00 -0.08 0.38 -0.10 -0.00 -0.27 0.04 0.00 13 8 0.00 -0.00 -0.04 -0.14 0.01 -0.00 -0.30 -0.01 -0.00 14 1 -0.00 -0.00 0.62 -0.25 0.27 0.00 -0.02 -0.07 -0.00 7 8 9 A' A" A" Frequencies -- 417.5158 437.4075 514.6644 Red. masses -- 9.4860 3.1637 5.1141 Frc consts -- 0.9743 0.3566 0.7981 IR Inten -- 3.0077 0.8616 3.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.14 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 0.21 2 6 -0.02 -0.09 -0.00 0.00 0.00 -0.20 0.00 0.00 -0.31 3 6 -0.05 -0.01 0.00 0.00 0.00 0.20 0.00 -0.00 -0.00 4 6 -0.04 0.10 -0.00 0.00 -0.00 -0.09 0.00 -0.00 0.41 5 6 -0.32 -0.04 -0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 6 6 -0.33 -0.08 0.00 0.00 0.00 0.25 -0.00 0.00 -0.09 7 1 -0.24 -0.05 0.00 -0.00 0.00 0.61 -0.00 0.00 -0.25 8 1 -0.34 -0.22 -0.00 0.00 -0.00 -0.27 0.00 -0.00 -0.48 9 17 0.17 0.22 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 10 1 -0.21 -0.08 0.00 0.00 0.00 0.59 0.00 -0.00 -0.17 11 7 0.13 -0.12 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.17 12 8 0.08 -0.09 0.00 0.00 0.00 0.04 0.00 0.00 0.07 13 8 0.29 -0.08 -0.00 -0.00 -0.00 0.03 0.00 -0.00 0.07 14 1 -0.40 -0.04 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 0.56 10 11 12 A' A' A" Frequencies -- 543.5233 672.1248 682.5292 Red. masses -- 7.1510 7.2272 2.4632 Frc consts -- 1.2447 1.9236 0.6761 IR Inten -- 2.1597 2.5981 13.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.31 0.00 -0.22 0.02 -0.00 0.00 -0.00 -0.13 2 6 -0.02 -0.21 -0.00 -0.19 -0.07 0.00 0.00 0.00 0.12 3 6 -0.12 -0.19 0.00 0.10 -0.31 -0.00 0.00 0.00 -0.12 4 6 -0.09 0.05 0.00 0.17 0.02 -0.00 -0.00 0.00 0.19 5 6 -0.07 0.08 -0.00 0.19 0.15 0.00 -0.00 0.00 -0.12 6 6 0.06 -0.07 0.00 -0.16 0.46 0.00 0.00 -0.00 0.18 7 1 0.28 0.01 0.00 -0.17 0.46 -0.00 0.00 -0.00 0.04 8 1 -0.06 0.16 -0.00 0.14 -0.16 0.00 -0.00 0.00 -0.61 9 17 0.06 0.02 -0.00 -0.03 -0.06 0.00 -0.00 0.00 -0.00 10 1 -0.39 -0.29 0.00 0.13 -0.30 -0.00 0.00 0.00 -0.51 11 7 0.04 0.23 -0.00 -0.03 0.00 0.00 0.00 0.00 0.05 12 8 0.29 0.08 0.00 0.07 -0.09 -0.00 -0.00 0.00 -0.01 13 8 -0.27 0.17 0.00 0.08 0.04 -0.00 -0.00 -0.00 -0.01 14 1 0.13 -0.41 0.00 0.07 -0.23 -0.00 -0.00 -0.00 -0.48 13 14 15 A" A' A" Frequencies -- 756.9632 760.6309 818.1400 Red. masses -- 3.2506 10.0246 1.7097 Frc consts -- 1.0974 3.4172 0.6743 IR Inten -- 40.4248 61.0347 11.6679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.12 -0.22 0.00 0.00 0.00 -0.08 2 6 0.00 -0.00 -0.13 0.37 -0.06 -0.00 0.00 -0.00 0.13 3 6 -0.00 0.00 -0.04 0.30 0.07 -0.00 0.00 -0.00 0.02 4 6 0.00 0.00 0.12 0.25 0.26 -0.00 0.00 0.00 0.05 5 6 -0.00 0.00 -0.06 -0.20 0.17 0.00 -0.00 0.00 -0.09 6 6 0.00 -0.00 -0.05 -0.11 0.08 0.00 -0.00 0.00 -0.07 7 1 0.00 -0.00 0.58 0.27 0.23 -0.00 0.00 0.00 0.70 8 1 -0.00 0.00 0.25 -0.24 -0.08 -0.00 -0.00 -0.00 0.48 9 17 0.00 -0.00 -0.01 -0.09 -0.09 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.19 0.06 -0.02 0.00 0.00 -0.00 -0.30 11 7 0.00 -0.00 0.34 0.18 -0.05 0.00 -0.00 -0.00 -0.13 12 8 -0.00 0.00 -0.10 -0.14 0.24 -0.00 -0.00 -0.00 0.04 13 8 -0.00 -0.00 -0.10 -0.18 -0.23 -0.00 -0.00 0.00 0.04 14 1 0.00 0.00 0.62 -0.28 -0.08 -0.00 0.00 0.00 0.36 16 17 18 A' A" A" Frequencies -- 888.5500 925.3237 946.3568 Red. masses -- 9.6456 1.4860 1.4295 Frc consts -- 4.4868 0.7497 0.7543 IR Inten -- 20.0332 10.2943 3.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.18 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.11 2 6 -0.10 -0.01 0.00 0.00 -0.00 0.05 0.00 -0.00 0.08 3 6 -0.22 -0.11 -0.00 -0.00 -0.00 -0.16 0.00 0.00 -0.08 4 6 -0.20 -0.20 0.00 0.00 0.00 0.08 0.00 0.00 -0.01 5 6 0.18 -0.09 -0.00 -0.00 -0.00 -0.08 0.00 0.00 0.11 6 6 -0.05 0.13 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 7 1 -0.42 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 8 1 0.19 -0.01 0.00 -0.00 -0.00 0.37 0.00 -0.00 -0.60 9 17 0.05 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 10 1 -0.30 -0.15 -0.00 -0.00 -0.00 0.85 -0.00 0.00 0.45 11 7 0.36 -0.06 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.05 12 8 0.03 0.38 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 13 8 -0.12 -0.34 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 14 1 0.06 0.13 0.00 0.00 0.00 -0.32 -0.00 -0.00 0.63 19 20 21 A" A' A' Frequencies -- 998.9286 1020.3351 1087.0179 Red. masses -- 1.3401 6.2120 1.6616 Frc consts -- 0.7879 3.8104 1.1568 IR Inten -- 0.3832 1.1905 17.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.25 -0.32 -0.00 0.04 -0.07 -0.00 2 6 -0.00 -0.00 -0.01 0.05 -0.01 0.00 -0.08 0.02 0.00 3 6 0.00 -0.00 -0.02 -0.12 0.38 -0.00 0.05 0.05 -0.00 4 6 0.00 0.00 -0.01 -0.04 -0.05 -0.00 -0.06 -0.13 -0.00 5 6 -0.00 -0.00 0.08 0.37 -0.06 0.00 -0.12 -0.00 0.00 6 6 -0.00 0.00 -0.13 -0.02 0.06 -0.00 0.01 0.08 -0.00 7 1 0.00 0.00 0.72 0.04 0.07 0.00 0.29 0.19 0.00 8 1 -0.00 -0.00 -0.45 0.38 -0.07 0.00 -0.14 -0.07 0.00 9 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 10 1 -0.00 -0.00 0.05 -0.04 0.43 -0.00 0.67 0.28 0.00 11 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.02 0.00 13 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.00 14 1 0.00 0.00 -0.50 -0.23 -0.36 -0.00 0.37 -0.36 0.00 22 23 24 A' A' A' Frequencies -- 1106.4667 1138.5846 1190.3700 Red. masses -- 1.7260 4.0299 1.1768 Frc consts -- 1.2450 3.0780 0.9824 IR Inten -- 4.7750 80.2804 0.0822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.00 -0.02 0.02 -0.00 -0.03 0.02 0.00 2 6 -0.10 0.04 0.00 0.33 -0.05 0.00 -0.05 -0.00 -0.00 3 6 0.06 -0.06 -0.00 0.03 -0.07 -0.00 -0.03 0.00 0.00 4 6 -0.02 0.00 -0.00 -0.21 -0.26 -0.00 0.01 0.02 0.00 5 6 0.04 0.09 0.00 -0.03 0.02 0.00 -0.01 -0.05 -0.00 6 6 0.07 -0.12 -0.00 -0.02 0.16 -0.00 0.08 0.02 0.00 7 1 0.23 -0.06 0.00 0.21 0.26 0.00 0.65 0.23 -0.00 8 1 0.13 0.62 0.00 0.01 0.33 0.00 -0.10 -0.56 -0.00 9 17 0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 10 1 0.44 0.08 0.00 -0.01 -0.10 -0.00 -0.11 -0.03 0.00 11 7 0.02 0.00 -0.00 -0.05 0.01 0.00 0.00 0.00 -0.00 12 8 0.01 0.02 0.00 -0.04 -0.06 0.00 0.01 0.01 -0.00 13 8 0.01 -0.04 -0.00 -0.01 0.06 -0.00 0.00 -0.01 0.00 14 1 -0.45 0.26 0.00 -0.53 0.47 -0.00 -0.32 0.27 0.00 25 26 27 A' A' A' Frequencies -- 1298.8870 1337.5128 1369.4085 Red. masses -- 1.5231 4.5813 14.1786 Frc consts -- 1.5140 4.8288 15.6657 IR Inten -- 4.0834 11.9275 281.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.22 0.15 0.00 0.03 -0.02 0.00 2 6 0.02 -0.13 -0.00 -0.02 -0.13 -0.00 -0.13 0.05 -0.00 3 6 -0.01 -0.02 0.00 0.27 0.06 0.00 0.01 -0.01 0.00 4 6 -0.10 0.12 0.00 -0.19 0.13 0.00 0.00 -0.02 0.00 5 6 0.03 -0.01 -0.00 -0.04 -0.25 -0.00 0.01 0.01 -0.00 6 6 0.03 0.02 0.00 0.20 0.06 0.00 -0.02 -0.00 0.00 7 1 -0.45 -0.16 -0.00 0.01 -0.01 -0.00 0.12 0.05 -0.00 8 1 -0.03 -0.41 -0.00 0.07 0.39 -0.00 0.01 0.01 -0.00 9 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.63 0.22 0.00 -0.40 -0.21 0.00 -0.12 -0.06 0.00 11 7 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.71 -0.12 -0.00 12 8 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.34 -0.31 -0.00 13 8 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.21 0.40 0.00 14 1 -0.22 0.23 0.00 0.40 -0.39 0.00 -0.07 0.07 -0.00 28 29 30 A' A' A' Frequencies -- 1456.0034 1500.0699 1573.8496 Red. masses -- 2.9603 2.2046 10.4805 Frc consts -- 3.6975 2.9229 15.2954 IR Inten -- 1.2073 24.2214 316.6482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.00 0.00 0.11 0.00 0.08 -0.10 0.00 2 6 0.13 0.21 0.00 0.09 -0.08 -0.00 0.01 0.08 -0.00 3 6 0.02 -0.14 -0.00 -0.13 -0.04 0.00 -0.11 -0.07 0.00 4 6 -0.19 0.06 -0.00 0.04 0.11 0.00 0.03 0.13 0.00 5 6 0.10 0.11 0.00 0.06 -0.12 -0.00 -0.05 -0.26 -0.00 6 6 -0.02 -0.13 -0.00 -0.17 -0.04 0.00 0.04 0.13 0.00 7 1 0.19 -0.07 0.00 0.61 0.24 -0.00 -0.08 0.10 -0.00 8 1 -0.01 -0.61 0.00 0.16 0.40 -0.00 0.07 0.44 -0.00 9 17 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.13 -0.13 -0.00 0.41 0.16 0.00 0.15 0.04 0.00 11 7 0.01 0.05 -0.00 -0.00 -0.04 -0.00 0.11 0.63 -0.00 12 8 -0.04 -0.03 0.00 0.01 0.01 -0.00 -0.17 -0.24 -0.00 13 8 0.01 -0.03 -0.00 -0.01 0.03 0.00 0.08 -0.28 0.00 14 1 0.43 -0.45 -0.00 0.28 -0.10 0.00 -0.15 0.10 0.00 31 32 33 A' A' A' Frequencies -- 1617.0998 1639.7834 3186.2221 Red. masses -- 6.0200 7.4919 1.0890 Frc consts -- 9.2751 11.8691 6.5135 IR Inten -- 4.0282 5.4166 3.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.15 0.00 0.04 -0.25 0.00 0.01 0.01 0.00 2 6 0.17 -0.04 -0.00 0.07 0.42 -0.00 0.00 0.00 -0.00 3 6 -0.31 -0.03 0.00 -0.13 -0.20 0.00 0.00 -0.00 0.00 4 6 0.26 -0.12 0.00 -0.02 0.18 0.00 -0.00 -0.00 0.00 5 6 -0.14 0.06 -0.00 -0.08 -0.31 -0.00 -0.03 0.01 -0.00 6 6 0.32 0.01 0.00 0.14 0.19 0.00 0.03 -0.07 -0.00 7 1 -0.32 -0.24 -0.00 -0.33 0.03 -0.00 -0.31 0.85 0.00 8 1 -0.18 -0.05 -0.00 0.04 0.40 -0.00 0.39 -0.07 -0.00 9 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.33 0.21 0.00 0.24 -0.09 0.00 -0.00 0.01 0.00 11 7 0.04 0.00 0.00 -0.05 -0.24 -0.00 -0.00 0.00 0.00 12 8 -0.02 -0.02 -0.00 0.04 0.08 -0.00 0.00 -0.00 -0.00 13 8 -0.01 0.02 -0.00 -0.01 0.09 0.00 0.00 -0.00 -0.00 14 1 0.27 -0.35 -0.00 -0.30 0.01 0.00 -0.09 -0.10 -0.00 34 35 36 A' A' A' Frequencies -- 3204.0325 3227.2046 3231.8110 Red. masses -- 1.0940 1.0929 1.0919 Frc consts -- 6.6172 6.7065 6.7196 IR Inten -- 0.7380 4.1580 9.6117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.06 -0.07 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.08 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.08 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 7 1 0.13 -0.36 -0.00 -0.06 0.15 0.00 0.00 -0.01 -0.00 8 1 0.90 -0.15 -0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 9 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.35 0.93 -0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.06 0.08 0.00 0.64 0.74 -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 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 156.99306 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 779.435424 2502.920979 3282.356403 X 0.951299 -0.308268 0.000000 Y 0.308268 0.951299 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11112 0.03461 0.02639 Rotational constants (GHZ): 2.31545 0.72105 0.54983 Zero-point vibrational energy 244292.1 (Joules/Mol) 58.38722 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.30 224.99 255.90 288.20 473.74 (Kelvin) 552.30 600.71 629.33 740.49 782.01 967.04 982.01 1089.10 1094.38 1177.12 1278.43 1331.33 1361.60 1437.24 1468.03 1563.98 1591.96 1638.17 1712.68 1868.81 1924.38 1970.27 2094.86 2158.27 2264.42 2326.65 2359.28 4584.26 4609.89 4643.23 4649.86 Zero-point correction= 0.093046 (Hartree/Particle) Thermal correction to Energy= 0.101053 Thermal correction to Enthalpy= 0.101997 Thermal correction to Gibbs Free Energy= 0.058875 Sum of electronic and zero-point Energies= -896.416482 Sum of electronic and thermal Energies= -896.408475 Sum of electronic and thermal Enthalpies= -896.407531 Sum of electronic and thermal Free Energies= -896.450652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.412 29.562 90.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.062 Rotational 0.889 2.981 30.239 Vibrational 61.634 23.600 19.456 Vibration 1 0.595 1.979 4.920 Vibration 2 0.620 1.896 2.593 Vibration 3 0.628 1.870 2.351 Vibration 4 0.638 1.839 2.130 Vibration 5 0.712 1.617 1.264 Vibration 6 0.753 1.505 1.024 Vibration 7 0.781 1.432 0.900 Vibration 8 0.798 1.389 0.835 Vibration 9 0.870 1.218 0.622 Vibration 10 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.830317D-27 -27.080756 -62.355746 Total V=0 0.521650D+16 15.717379 36.190603 Vib (Bot) 0.118554D-40 -40.926083 -94.235789 Vib (Bot) 1 0.435560D+01 0.639048 1.471462 Vib (Bot) 2 0.129427D+01 0.112025 0.257948 Vib (Bot) 3 0.113011D+01 0.053121 0.122316 Vib (Bot) 4 0.995307D+00 -0.002043 -0.004704 Vib (Bot) 5 0.567725D+00 -0.245862 -0.566119 Vib (Bot) 6 0.469737D+00 -0.328145 -0.755582 Vib (Bot) 7 0.421354D+00 -0.375353 -0.864282 Vib (Bot) 8 0.396031D+00 -0.402271 -0.926262 Vib (Bot) 9 0.315160D+00 -0.501468 -1.154673 Vib (Bot) 10 0.290523D+00 -0.536819 -1.236071 Vib (V=0) 0.744822D+02 1.872052 4.310560 Vib (V=0) 1 0.488420D+01 0.688794 1.586006 Vib (V=0) 2 0.188749D+01 0.275885 0.635250 Vib (V=0) 3 0.173578D+01 0.239494 0.551456 Vib (V=0) 4 0.161384D+01 0.207860 0.478616 Vib (V=0) 5 0.125651D+01 0.099167 0.228340 Vib (V=0) 6 0.118604D+01 0.074100 0.170621 Vib (V=0) 7 0.115386D+01 0.062155 0.143117 Vib (V=0) 8 0.113784D+01 0.056081 0.129132 Vib (V=0) 9 0.109104D+01 0.037840 0.087130 Vib (V=0) 10 0.107828D+01 0.032730 0.075364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.773169D+08 7.888275 18.163423 Rotational 0.905841D+06 5.957052 13.716619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014439 0.000000000 0.000007573 2 6 -0.000055629 0.000000000 0.000051948 3 6 -0.000005305 0.000000000 -0.000015359 4 6 0.000073788 -0.000000000 0.000075562 5 6 0.000007731 -0.000000000 -0.000004814 6 6 -0.000010937 0.000000000 -0.000067570 7 1 -0.000003485 0.000000000 -0.000008630 8 1 0.000008357 -0.000000000 -0.000013076 9 17 -0.000001889 0.000000000 -0.000001344 10 1 0.000011594 -0.000000000 0.000017258 11 7 0.000017966 -0.000000000 0.000034546 12 8 -0.000028773 0.000000000 -0.000000270 13 8 0.000008695 -0.000000000 -0.000058373 14 1 -0.000007674 0.000000000 -0.000017450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075562 RMS 0.000026368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062653 RMS 0.000019854 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 --- 0.00263 0.01675 0.01728 0.01854 0.01976 Eigenvalues --- 0.02306 0.02483 0.02710 0.02861 0.03214 Eigenvalues --- 0.10645 0.11032 0.11509 0.11668 0.12359 Eigenvalues --- 0.16187 0.17061 0.18465 0.19312 0.22473 Eigenvalues --- 0.23767 0.25806 0.28189 0.34204 0.35796 Eigenvalues --- 0.36110 0.36444 0.37619 0.38615 0.41955 Eigenvalues --- 0.44276 0.46311 0.46395 0.51110 0.56955 Eigenvalues --- 0.76013 Angle between quadratic step and forces= 32.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-15 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00004 0.00000 0.00008 0.00008 2.62154 R2 2.62442 0.00004 0.00000 0.00008 0.00008 2.62450 R3 2.04077 0.00001 0.00000 0.00004 0.00004 2.04082 R4 2.62297 0.00005 0.00000 0.00010 0.00010 2.62307 R5 2.79353 -0.00001 0.00000 -0.00008 -0.00008 2.79345 R6 2.61919 0.00003 0.00000 0.00007 0.00007 2.61926 R7 2.04002 0.00002 0.00000 0.00005 0.00005 2.04007 R8 2.62810 0.00006 0.00000 0.00014 0.00014 2.62824 R9 3.30913 -0.00000 0.00000 -0.00008 -0.00008 3.30905 R10 2.62817 0.00006 0.00000 0.00011 0.00011 2.62827 R11 2.04420 0.00001 0.00000 0.00004 0.00004 2.04424 R12 2.04568 0.00001 0.00000 0.00002 0.00002 2.04570 R13 2.31332 0.00002 0.00000 0.00005 0.00005 2.31337 R14 2.31314 -0.00006 0.00000 -0.00008 -0.00008 2.31306 A1 2.06421 0.00001 0.00000 0.00005 0.00005 2.06426 A2 2.09032 0.00001 0.00000 0.00008 0.00008 2.09039 A3 2.12865 -0.00002 0.00000 -0.00013 -0.00013 2.12853 A4 2.13970 -0.00001 0.00000 -0.00008 -0.00008 2.13962 A5 2.07732 0.00000 0.00000 0.00002 0.00002 2.07734 A6 2.06616 0.00001 0.00000 0.00006 0.00006 2.06622 A7 2.05599 0.00002 0.00000 0.00014 0.00014 2.05613 A8 2.09973 -0.00000 0.00000 0.00003 0.00003 2.09976 A9 2.12747 -0.00002 0.00000 -0.00017 -0.00017 2.12730 A10 2.11613 -0.00003 0.00000 -0.00015 -0.00015 2.11599 A11 2.08168 0.00001 0.00000 0.00008 0.00008 2.08176 A12 2.08537 0.00001 0.00000 0.00007 0.00007 2.08544 A13 2.08453 0.00002 0.00000 0.00009 0.00009 2.08462 A14 2.09143 -0.00000 0.00000 0.00002 0.00002 2.09144 A15 2.10722 -0.00002 0.00000 -0.00011 -0.00011 2.10712 A16 2.10579 -0.00001 0.00000 -0.00005 -0.00005 2.10575 A17 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A18 2.08654 0.00001 0.00000 0.00004 0.00004 2.08658 A19 2.05037 0.00003 0.00000 0.00008 0.00008 2.05045 A20 2.05311 -0.00003 0.00000 -0.00008 -0.00008 2.05303 A21 2.17971 -0.00000 0.00000 -0.00001 -0.00001 2.17970 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.262785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.388 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0795 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3907 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.7511 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3908 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2242 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2241 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2708 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7663 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.9629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5961 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.0216 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7995 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3055 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.895 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2455 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.2717 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4828 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4351 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8299 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.735 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6531 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7971 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.5498 -DE/DX = 0.0 ! ! A19 A(2,11,12) 117.4775 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.6346 -DE/DX = 0.0 ! ! A21 A(12,11,13) 124.888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -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 0.161043D+01 0.409331D+01 0.136538D+02 x 0.104197D+01 0.264843D+01 0.883422D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.122792D+01 -0.312106D+01 -0.104107D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100448D+03 0.148848D+02 0.165616D+02 aniso 0.734307D+02 0.108813D+02 0.121071D+02 xx 0.136288D+03 0.201958D+02 0.224708D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.537621D+02 0.796672D+01 0.886417D+01 zx 0.255292D+01 0.378304D+00 0.420920D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111293D+03 0.164919D+02 0.183497D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03915063 -0.00000000 -0.06153502 6 1.78764741 0.00000000 -2.01469779 6 4.37658444 0.00000000 -1.59356035 6 5.21027498 0.00000000 0.88940096 6 3.51414933 0.00000000 2.89690014 6 0.93218448 -0.00000000 2.40626750 1 -0.39118739 -0.00000000 3.96623743 1 4.21249375 0.00000000 4.81811234 17 8.46174456 0.00000000 1.50444718 1 5.67542300 0.00000000 -3.16667330 7 0.87156770 -0.00000000 -4.65375591 8 -1.41732459 -0.00000000 -4.98907232 8 2.45568038 0.00000000 -6.33934672 1 -1.95651427 -0.00000000 -0.48823909 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.161043D+01 0.409331D+01 0.136538D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.161043D+01 0.409331D+01 0.136538D+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 0.100448D+03 0.148848D+02 0.165616D+02 aniso 0.734307D+02 0.108813D+02 0.121071D+02 xx 0.128343D+03 0.190185D+02 0.211609D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.537621D+02 0.796672D+01 0.886417D+01 zx 0.119156D+02 0.176571D+01 0.196462D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119237D+03 0.176692D+02 0.196596D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H4O2NCl meta-chloronitrobenzene\\0,1\C,-0.0052719 895,0.,0.0382331071\C,0.0314865127,0.,1.4249662562\C,1.2202767154,0.,2 .1414580828\C,2.4067890064,0.,1.4250625701\C,2.4097655102,0.,0.0343365 75\C,1.1999943239,0.,-0.6517277641\H,1.2001440445,0.,-1.7342566213\H,3 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BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 26 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 26 minutes 44.7 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 08:50:59 2024.