Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198792/Gau-1503824.inp" -scrdir="/scratch/webmo-1704971/198792/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503825. 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; ----------------------------------------------------- C6H5O2NCl(+1) para arenium nitration chlorobenzene Cs ----------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 Cl 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.42773 B2 1.35571 B3 1.42483 B4 1.42483 B5 1.35571 B6 1.13336 B7 1.13385 B8 1.08471 B9 1.13385 B10 1.13336 B11 1.64623 B12 1.18854 B13 1.18854 B14 1.09547 A1 122.20052 A2 119.1623 A3 120.16428 A4 119.1623 A5 113.01278 A6 113.6889 A7 119.8759 A8 126.83232 A9 123.97106 A10 107.55332 A11 111.54793 A12 111.54793 A13 111.68337 D1 -1.23548 D2 -1.41233 D3 1.41233 D4 171.27095 D5 175.3909 D6 -178.07763 D7 171.87138 D8 172.64147 D9 124.78301 D10 31.22424 D11 -158.04256 D12 -126.7298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4277 estimate D2E/DX2 ! ! R2 R(1,6) 1.4277 estimate D2E/DX2 ! ! R3 R(1,12) 1.6462 estimate D2E/DX2 ! ! R4 R(1,15) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.3557 estimate D2E/DX2 ! ! R6 R(2,11) 1.1334 estimate D2E/DX2 ! ! R7 R(3,4) 1.4248 estimate D2E/DX2 ! ! R8 R(3,10) 1.1339 estimate D2E/DX2 ! ! R9 R(4,5) 1.4248 estimate D2E/DX2 ! ! R10 R(4,9) 1.0847 estimate D2E/DX2 ! ! R11 R(5,6) 1.3557 estimate D2E/DX2 ! ! R12 R(5,8) 1.1339 estimate D2E/DX2 ! ! R13 R(6,7) 1.1334 estimate D2E/DX2 ! ! R14 R(12,13) 1.1885 estimate D2E/DX2 ! ! R15 R(12,14) 1.1885 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.9885 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.5533 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.6834 estimate D2E/DX2 ! ! A4 A(6,1,12) 107.5533 estimate D2E/DX2 ! ! A5 A(6,1,15) 111.6834 estimate D2E/DX2 ! ! A6 A(12,1,15) 99.7589 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2005 estimate D2E/DX2 ! ! A8 A(1,2,11) 123.9711 estimate D2E/DX2 ! ! A9 A(3,2,11) 113.0128 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.1623 estimate D2E/DX2 ! ! A11 A(2,3,10) 126.8323 estimate D2E/DX2 ! ! A12 A(4,3,10) 113.6889 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1643 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.8759 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.8759 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1623 estimate D2E/DX2 ! ! A17 A(4,5,8) 113.6889 estimate D2E/DX2 ! ! A18 A(6,5,8) 126.8323 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2005 estimate D2E/DX2 ! ! A20 A(1,6,7) 123.9711 estimate D2E/DX2 ! ! A21 A(5,6,7) 113.0128 estimate D2E/DX2 ! ! A22 A(1,12,13) 111.5479 estimate D2E/DX2 ! ! A23 A(1,12,14) 111.5479 estimate D2E/DX2 ! ! A24 A(13,12,14) 135.9655 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 3.7137 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 172.6415 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 124.783 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -66.2892 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -126.7298 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 42.198 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -3.7137 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.6415 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -124.783 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 66.2892 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 126.7298 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -42.198 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 31.2242 estimate D2E/DX2 ! ! D14 D(2,1,12,14) -158.0426 estimate D2E/DX2 ! ! D15 D(6,1,12,13) 158.0426 estimate D2E/DX2 ! ! D16 D(6,1,12,14) -31.2242 estimate D2E/DX2 ! ! D17 D(15,1,12,13) -85.3666 estimate D2E/DX2 ! ! D18 D(15,1,12,14) 85.3666 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -1.2355 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 171.8714 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -171.2709 estimate D2E/DX2 ! ! D22 D(11,2,3,10) 1.8359 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.4123 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -178.0776 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -175.3909 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 7.9438 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 1.4123 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 175.3909 estimate D2E/DX2 ! ! D29 D(9,4,5,6) 178.0776 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -7.9438 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.2355 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 171.2709 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -171.8714 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -1.8359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.427727 3 6 0 1.147188 0.000000 2.150164 4 6 0 2.397569 -0.026827 1.467542 5 6 0 2.435219 -0.083602 0.044340 6 6 0 1.269573 -0.082404 -0.647919 7 1 0 1.418366 0.028574 -1.765974 8 1 0 3.481826 -0.016956 -0.386701 9 17 0 3.321946 -0.058668 2.034203 10 1 0 1.243608 0.128321 3.272600 11 1 0 -0.922421 0.180508 2.061019 12 7 0 -0.895399 -1.289125 -0.496493 13 8 0 -1.766142 -1.538206 0.273175 14 8 0 -0.616931 -1.612798 -1.605689 15 1 0 -0.608779 0.815854 -0.404751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427727 0.000000 3 C 2.437057 1.355712 0.000000 4 C 2.811181 2.398049 1.424832 0.000000 5 C 2.437057 2.801971 2.469921 1.424832 0.000000 6 C 1.427727 2.434525 2.801971 2.398049 1.355712 7 H 2.265224 3.494611 3.925620 3.378984 2.079378 8 H 3.503276 3.926265 3.447682 2.148006 1.133854 9 Cl 3.895735 3.377363 2.178638 1.084708 2.178638 10 H 3.503276 2.228583 1.133854 2.148006 3.447682 11 H 2.265224 1.133359 2.079378 3.378984 3.925620 12 N 1.646235 2.483185 3.583127 4.036640 3.583127 13 O 2.357957 2.611193 3.791657 4.587730 4.451929 14 O 2.357957 3.490464 4.451929 4.587730 3.791657 15 H 1.095469 2.096236 3.205719 3.640566 3.205719 6 7 8 9 10 6 C 0.000000 7 H 1.133359 0.000000 8 H 2.228583 2.482405 0.000000 9 Cl 3.377363 4.251186 2.426537 0.000000 10 H 3.926265 5.042591 4.291995 2.426537 0.000000 11 H 3.494611 4.488679 5.042591 4.251186 2.482405 12 N 2.483185 2.949816 4.559668 5.069955 4.559668 13 O 3.490464 4.093167 5.503709 5.583807 4.564259 14 O 2.611193 2.619585 4.564259 5.583807 5.503709 15 H 2.096236 2.565552 4.174560 4.707854 4.174560 11 12 13 14 15 11 H 0.000000 12 N 2.949816 0.000000 13 O 2.619585 1.188539 0.000000 14 O 4.093167 1.188539 2.203720 0.000000 15 H 2.565552 2.126383 2.709368 2.709368 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434923 1.156118 0.000000 2 6 0 0.394027 0.411132 1.217263 3 6 0 0.394027 -0.944465 1.234960 4 6 0 0.409323 -1.654946 -0.000000 5 6 0 0.394027 -0.944465 -1.234960 6 6 0 0.394027 0.411132 -1.217263 7 1 0 0.539651 0.867650 -2.244340 8 1 0 0.491862 -1.612346 -2.145997 9 17 0 0.377944 -2.739201 -0.000000 10 1 0 0.491862 -1.612346 2.145997 11 1 0 0.539651 0.867650 2.244340 12 7 0 -0.855393 2.178454 0.000000 13 8 0 -1.142085 2.519536 1.101860 14 8 0 -1.142085 2.519536 -1.101860 15 1 0 1.250922 1.887007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1915978 0.7347106 0.6394027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.3083985153 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.81D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 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') (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. SCF Done: E(RB3LYP) = -896.119426906 A.U. after 15 cycles NFock= 15 Conv=0.97D-09 -V/T= 1.9981 ********************************************************************** 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') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.78247 -19.34266 -19.34264 -14.72807 -10.45782 Alpha occ. eigenvalues -- -10.41657 -10.39908 -10.39907 -10.38625 -10.38625 Alpha occ. eigenvalues -- -9.74870 -7.51142 -7.50082 -7.49282 -1.42782 Alpha occ. eigenvalues -- -1.36211 -1.27384 -1.07410 -0.98962 -0.95892 Alpha occ. eigenvalues -- -0.88623 -0.84266 -0.79679 -0.79133 -0.75210 Alpha occ. eigenvalues -- -0.74286 -0.73180 -0.73068 -0.69146 -0.68349 Alpha occ. eigenvalues -- -0.63180 -0.63108 -0.58629 -0.58556 -0.51659 Alpha occ. eigenvalues -- -0.50514 -0.49906 -0.48748 -0.46758 -0.45215 Alpha virt. eigenvalues -- -0.30334 -0.22943 -0.22197 -0.18498 -0.15399 Alpha virt. eigenvalues -- -0.12495 -0.12431 -0.11141 -0.09428 -0.08663 Alpha virt. eigenvalues -- -0.08315 -0.08074 -0.07316 -0.06152 -0.05539 Alpha virt. eigenvalues -- -0.05440 -0.03421 -0.02426 -0.02278 -0.01566 Alpha virt. eigenvalues -- -0.00811 -0.00735 -0.00510 0.01522 0.02137 Alpha virt. eigenvalues -- 0.02433 0.02864 0.03006 0.03819 0.04223 Alpha virt. eigenvalues -- 0.05088 0.05714 0.05895 0.06001 0.06588 Alpha virt. eigenvalues -- 0.07838 0.07957 0.08413 0.08702 0.10121 Alpha virt. eigenvalues -- 0.10234 0.10677 0.11178 0.12608 0.12814 Alpha virt. eigenvalues -- 0.13903 0.15185 0.15232 0.15737 0.16890 Alpha virt. eigenvalues -- 0.17795 0.18514 0.19984 0.22086 0.22709 Alpha virt. eigenvalues -- 0.23692 0.24626 0.26010 0.26439 0.28918 Alpha virt. eigenvalues -- 0.30303 0.30380 0.30854 0.31095 0.31588 Alpha virt. eigenvalues -- 0.32857 0.35053 0.35779 0.36911 0.37162 Alpha virt. eigenvalues -- 0.37731 0.38154 0.38249 0.41400 0.43565 Alpha virt. eigenvalues -- 0.43814 0.45715 0.46093 0.47426 0.48803 Alpha virt. eigenvalues -- 0.49966 0.50106 0.50398 0.52886 0.53705 Alpha virt. eigenvalues -- 0.54844 0.55536 0.55932 0.58335 0.59804 Alpha virt. eigenvalues -- 0.63807 0.64302 0.65642 0.65965 0.67126 Alpha virt. eigenvalues -- 0.69202 0.70136 0.73535 0.73762 0.76214 Alpha virt. eigenvalues -- 0.79533 0.81640 0.85529 0.86810 0.87118 Alpha virt. eigenvalues -- 0.90862 0.92316 0.93323 0.94413 0.94580 Alpha virt. eigenvalues -- 0.97327 0.99155 0.99357 1.00453 1.03722 Alpha virt. eigenvalues -- 1.04684 1.05893 1.06145 1.08205 1.08560 Alpha virt. eigenvalues -- 1.09221 1.12017 1.12294 1.12946 1.15141 Alpha virt. eigenvalues -- 1.16852 1.23022 1.23317 1.26423 1.28653 Alpha virt. eigenvalues -- 1.31734 1.32926 1.33938 1.38473 1.39515 Alpha virt. eigenvalues -- 1.44233 1.45475 1.45892 1.47697 1.49427 Alpha virt. eigenvalues -- 1.53314 1.53827 1.54780 1.57664 1.61382 Alpha virt. eigenvalues -- 1.62325 1.64676 1.65592 1.66347 1.75503 Alpha virt. eigenvalues -- 1.79073 1.83740 1.86449 1.90253 1.96519 Alpha virt. eigenvalues -- 2.01045 2.01664 2.03234 2.09653 2.10373 Alpha virt. eigenvalues -- 2.10745 2.13114 2.16718 2.16949 2.21598 Alpha virt. eigenvalues -- 2.24904 2.29992 2.36301 2.37874 2.40311 Alpha virt. eigenvalues -- 2.43854 2.47705 2.48087 2.49119 2.54008 Alpha virt. eigenvalues -- 2.54800 2.59145 2.59517 2.62310 2.65579 Alpha virt. eigenvalues -- 2.68541 2.68674 2.71466 2.71825 2.78349 Alpha virt. eigenvalues -- 2.82748 2.87969 2.89012 2.96857 2.98874 Alpha virt. eigenvalues -- 2.99661 3.02687 3.04356 3.10253 3.10636 Alpha virt. eigenvalues -- 3.13620 3.19486 3.21556 3.23488 3.26282 Alpha virt. eigenvalues -- 3.29209 3.30073 3.30134 3.36778 3.38243 Alpha virt. eigenvalues -- 3.38381 3.41482 3.43749 3.44657 3.46863 Alpha virt. eigenvalues -- 3.47579 3.50030 3.51900 3.52033 3.56830 Alpha virt. eigenvalues -- 3.62574 3.64273 3.66299 3.66766 3.69967 Alpha virt. eigenvalues -- 3.72386 3.75487 3.78924 3.86253 4.03775 Alpha virt. eigenvalues -- 4.17393 4.25460 4.26872 4.35039 4.47660 Alpha virt. eigenvalues -- 4.56238 4.64217 4.68810 4.74581 4.82772 Alpha virt. eigenvalues -- 4.84315 4.89059 4.90913 4.94948 4.97567 Alpha virt. eigenvalues -- 5.15389 5.19286 5.86251 6.19011 6.55098 Alpha virt. eigenvalues -- 6.62530 6.65821 6.65996 6.78253 6.81414 Alpha virt. eigenvalues -- 6.84455 7.00836 7.10117 7.12735 10.22288 Alpha virt. eigenvalues -- 23.51167 23.77585 23.83410 23.88529 23.98803 Alpha virt. eigenvalues -- 24.19861 25.94787 26.75965 28.83048 35.41818 Alpha virt. eigenvalues -- 49.79092 49.84905 216.46023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.686727 -0.598039 0.140516 -1.105711 0.140516 -0.598039 2 C -0.598039 7.671784 -0.222529 -0.023553 -0.212784 -0.862635 3 C 0.140516 -0.222529 7.440602 -0.331027 -0.947509 -0.212784 4 C -1.105711 -0.023553 -0.331027 8.970227 -0.331027 -0.023553 5 C 0.140516 -0.212784 -0.947509 -0.331027 7.440602 -0.222529 6 C -0.598039 -0.862635 -0.212784 -0.023553 -0.222529 7.671784 7 H -0.037499 0.030087 -0.005565 0.036586 -0.035933 0.362982 8 H 0.048902 -0.020823 0.019019 -0.163087 0.460853 -0.004872 9 Cl 0.063242 0.054052 0.055487 -1.503732 0.055487 0.054052 10 H 0.048902 -0.004872 0.460853 -0.163087 0.019019 -0.020823 11 H -0.037499 0.362982 -0.035933 0.036586 -0.005565 0.030087 12 N -0.063783 0.060225 -0.006737 0.035193 -0.006737 0.060225 13 O -0.147689 0.091914 0.097920 -0.005969 -0.027018 -0.043063 14 O -0.147689 -0.043063 -0.027018 -0.005969 0.097920 0.091914 15 H 0.402577 -0.044381 0.003607 0.009375 0.003607 -0.044381 7 8 9 10 11 12 1 C -0.037499 0.048902 0.063242 0.048902 -0.037499 -0.063783 2 C 0.030087 -0.020823 0.054052 -0.004872 0.362982 0.060225 3 C -0.005565 0.019019 0.055487 0.460853 -0.035933 -0.006737 4 C 0.036586 -0.163087 -1.503732 -0.163087 0.036586 0.035193 5 C -0.035933 0.460853 0.055487 0.019019 -0.005565 -0.006737 6 C 0.362982 -0.004872 0.054052 -0.020823 0.030087 0.060225 7 H 0.487766 -0.005500 0.000935 0.000020 -0.000160 -0.007570 8 H -0.005500 0.483452 0.014442 -0.000147 0.000020 -0.000534 9 Cl 0.000935 0.014442 17.497322 0.014442 0.000935 -0.003553 10 H 0.000020 -0.000147 0.014442 0.483452 -0.005500 -0.000534 11 H -0.000160 0.000020 0.000935 -0.005500 0.487766 -0.007570 12 N -0.007570 -0.000534 -0.003553 -0.000534 -0.007570 5.890400 13 O -0.000241 0.000071 -0.000227 -0.000060 -0.002537 0.415914 14 O -0.002537 -0.000060 -0.000227 0.000071 -0.000241 0.415914 15 H -0.003223 -0.000247 0.000830 -0.000247 -0.003223 -0.006436 13 14 15 1 C -0.147689 -0.147689 0.402577 2 C 0.091914 -0.043063 -0.044381 3 C 0.097920 -0.027018 0.003607 4 C -0.005969 -0.005969 0.009375 5 C -0.027018 0.097920 0.003607 6 C -0.043063 0.091914 -0.044381 7 H -0.000241 -0.002537 -0.003223 8 H 0.000071 -0.000060 -0.000247 9 Cl -0.000227 -0.000227 0.000830 10 H -0.000060 0.000071 -0.000247 11 H -0.002537 -0.000241 -0.003223 12 N 0.415914 0.415914 -0.006436 13 O 7.797205 -0.047306 -0.004117 14 O -0.047306 7.797205 -0.004117 15 H -0.004117 -0.004117 0.498374 Mulliken charges: 1 1 C 0.204563 2 C -0.238366 3 C -0.428901 4 C 0.568747 5 C -0.428901 6 C -0.238366 7 H 0.179851 8 H 0.168511 9 Cl 0.696515 10 H 0.168511 11 H 0.179851 12 N 0.225581 13 O -0.124798 14 O -0.124798 15 H 0.192002 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.396565 2 C -0.058516 3 C -0.260390 4 C 0.568747 5 C -0.260390 6 C -0.058516 9 Cl 0.696515 12 N 0.225581 13 O -0.124798 14 O -0.124798 Electronic spatial extent (au): = 1617.7920 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4351 Y= -5.3683 Z= 0.0000 Tot= 6.3732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0467 YY= -40.8715 ZZ= -51.4960 XY= 2.1195 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5753 YY= 9.5999 ZZ= -1.0246 XY= 2.1195 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7884 YYY= -52.8794 ZZZ= 0.0000 XYY= 17.8406 XXY= -4.7412 XXZ= 0.0000 XZZ= 7.4625 YZZ= -7.6664 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.4573 YYYY= -1191.6849 ZZZZ= -327.8102 XXXY= 164.3143 XXXZ= -0.0000 YYYX= 172.5794 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -250.7338 XXZZ= -105.4697 YYZZ= -283.5735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 59.0967 N-N= 6.133083985153D+02 E-N=-3.326458770446D+03 KE= 8.978666907045D+02 Symmetry A' KE= 6.907923330543D+02 Symmetry A" KE= 2.070743576502D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024723177 -0.012049479 -0.014643604 2 6 -0.005409712 0.023020477 0.077457284 3 6 -0.067787756 0.010257401 0.003879896 4 6 -1.557275004 0.038148830 -0.954024575 5 6 -0.027105979 0.007616861 -0.062631438 6 6 0.067222370 0.018306133 -0.041290153 7 1 -0.016933393 -0.009314422 0.026169058 8 1 -0.029600547 -0.005228762 0.004191508 9 17 1.672734909 -0.049959569 1.025114726 10 1 -0.009958290 -0.006503686 -0.027921956 11 1 0.015218022 -0.011401280 -0.026395842 12 7 0.014985190 0.053198048 0.007053724 13 8 -0.020258602 -0.027407875 0.000415848 14 8 -0.009837802 -0.028084260 -0.016621297 15 1 -0.001270228 -0.000598417 -0.000753179 ------------------------------------------------------------------- Cartesian Forces: Max 1.672734909 RMS 0.400583757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.962483053 RMS 0.230445372 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00456 0.01734 0.01766 0.02002 Eigenvalues --- 0.02006 0.02153 0.02220 0.02335 0.02386 Eigenvalues --- 0.04978 0.06883 0.07533 0.15629 0.15739 Eigenvalues --- 0.15899 0.15923 0.17730 0.19394 0.20853 Eigenvalues --- 0.22011 0.23329 0.24956 0.25000 0.25000 Eigenvalues --- 0.30199 0.30199 0.30247 0.30247 0.34188 Eigenvalues --- 0.37721 0.39906 0.41535 0.41555 0.50579 Eigenvalues --- 0.53823 1.10800 1.10800 11.79334 RFO step: Lambda=-3.54540251D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04726872 RMS(Int)= 0.00084962 Iteration 2 RMS(Cart)= 0.00125114 RMS(Int)= 0.00027789 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00027789 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69801 0.02835 0.00000 0.03605 0.03565 2.73366 R2 2.69801 0.02835 0.00000 0.03605 0.03565 2.73366 R3 3.11093 0.01278 0.00000 0.02269 0.02269 3.13362 R4 2.07014 0.00054 0.00000 0.00077 0.00077 2.07091 R5 2.56193 -0.01133 0.00000 -0.01270 -0.01271 2.54922 R6 2.14174 -0.02895 0.00000 -0.04406 -0.04406 2.09767 R7 2.69254 0.06852 0.00000 0.08966 0.09006 2.78260 R8 2.14267 -0.02922 0.00000 -0.04451 -0.04451 2.09816 R9 2.69254 0.06852 0.00000 0.08966 0.09006 2.78260 R10 2.04980 1.96248 0.00000 0.16155 0.16155 2.21135 R11 2.56193 -0.01133 0.00000 -0.01270 -0.01271 2.54922 R12 2.14267 -0.02922 0.00000 -0.04451 -0.04451 2.09816 R13 2.14174 -0.02895 0.00000 -0.04406 -0.04406 2.09767 R14 2.24601 0.02085 0.00000 0.01426 0.01426 2.26027 R15 2.24601 0.02085 0.00000 0.01426 0.01426 2.26027 A1 2.04183 -0.00508 0.00000 -0.01154 -0.01223 2.02960 A2 1.87716 0.00398 0.00000 0.00927 0.00963 1.88679 A3 1.94924 0.00118 0.00000 0.00223 0.00235 1.95160 A4 1.87716 0.00398 0.00000 0.00927 0.00963 1.88679 A5 1.94924 0.00118 0.00000 0.00223 0.00235 1.95160 A6 1.74112 -0.00478 0.00000 -0.01027 -0.01038 1.73075 A7 2.13280 0.00449 0.00000 0.00593 0.00547 2.13828 A8 2.16370 -0.01525 0.00000 -0.02824 -0.02811 2.13559 A9 1.97245 0.01149 0.00000 0.02418 0.02444 1.99688 A10 2.07977 0.02373 0.00000 0.04169 0.04206 2.12183 A11 2.21364 -0.01954 0.00000 -0.03575 -0.03597 2.17767 A12 1.98425 -0.00387 0.00000 -0.00510 -0.00526 1.97899 A13 2.09726 -0.05103 0.00000 -0.08288 -0.08209 2.01517 A14 2.09223 0.02565 0.00000 0.04180 0.04136 2.13359 A15 2.09223 0.02565 0.00000 0.04180 0.04136 2.13359 A16 2.07977 0.02373 0.00000 0.04169 0.04206 2.12183 A17 1.98425 -0.00387 0.00000 -0.00510 -0.00526 1.97899 A18 2.21364 -0.01954 0.00000 -0.03575 -0.03597 2.17767 A19 2.13280 0.00449 0.00000 0.00593 0.00547 2.13828 A20 2.16370 -0.01525 0.00000 -0.02824 -0.02811 2.13559 A21 1.97245 0.01149 0.00000 0.02418 0.02444 1.99688 A22 1.94688 0.02130 0.00000 0.03614 0.03569 1.98257 A23 1.94688 0.02130 0.00000 0.03614 0.03569 1.98257 A24 2.37305 -0.03925 0.00000 -0.06401 -0.06446 2.30858 D1 0.06482 -0.00435 0.00000 -0.01099 -0.01113 0.05369 D2 3.01316 0.00180 0.00000 0.00422 0.00384 3.01700 D3 2.17787 0.00056 0.00000 0.00064 0.00069 2.17856 D4 -1.15697 0.00671 0.00000 0.01584 0.01565 -1.14131 D5 -2.21185 -0.00241 0.00000 -0.00550 -0.00532 -2.21718 D6 0.73649 0.00374 0.00000 0.00971 0.00964 0.74613 D7 -0.06482 0.00435 0.00000 0.01099 0.01113 -0.05369 D8 -3.01316 -0.00180 0.00000 -0.00422 -0.00384 -3.01700 D9 -2.17787 -0.00056 0.00000 -0.00064 -0.00069 -2.17856 D10 1.15697 -0.00671 0.00000 -0.01584 -0.01565 1.14131 D11 2.21185 0.00241 0.00000 0.00550 0.00532 2.21718 D12 -0.73649 -0.00374 0.00000 -0.00971 -0.00964 -0.74613 D13 0.54497 -0.00528 0.00000 -0.01516 -0.01504 0.52993 D14 -2.75836 0.00647 0.00000 0.01757 0.01774 -2.74062 D15 2.75836 -0.00647 0.00000 -0.01757 -0.01774 2.74062 D16 -0.54497 0.00528 0.00000 0.01516 0.01504 -0.52993 D17 -1.48993 -0.00588 0.00000 -0.01636 -0.01639 -1.50632 D18 1.48993 0.00588 0.00000 0.01636 0.01639 1.50632 D19 -0.02156 0.00067 0.00000 0.00120 0.00100 -0.02056 D20 2.99972 0.00420 0.00000 0.01052 0.01035 3.01007 D21 -2.98924 -0.00219 0.00000 -0.00731 -0.00766 -2.99690 D22 0.03204 0.00134 0.00000 0.00201 0.00170 0.03374 D23 -0.02465 0.00402 0.00000 0.01023 0.01010 -0.01454 D24 -3.10804 -0.00222 0.00000 -0.00552 -0.00538 -3.11342 D25 -3.06115 0.00231 0.00000 0.00469 0.00427 -3.05688 D26 0.13865 -0.00394 0.00000 -0.01106 -0.01121 0.12743 D27 0.02465 -0.00402 0.00000 -0.01023 -0.01010 0.01454 D28 3.06115 -0.00231 0.00000 -0.00469 -0.00427 3.05688 D29 3.10804 0.00222 0.00000 0.00552 0.00538 3.11342 D30 -0.13865 0.00394 0.00000 0.01106 0.01121 -0.12743 D31 0.02156 -0.00067 0.00000 -0.00120 -0.00100 0.02056 D32 2.98924 0.00219 0.00000 0.00731 0.00766 2.99690 D33 -2.99972 -0.00420 0.00000 -0.01052 -0.01035 -3.01007 D34 -0.03204 -0.00134 0.00000 -0.00201 -0.00170 -0.03374 Item Value Threshold Converged? Maximum Force 1.962483 0.000450 NO RMS Force 0.230445 0.000300 NO Maximum Displacement 0.259068 0.001800 NO RMS Displacement 0.047260 0.001200 NO Predicted change in Energy=-1.921167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009552 0.007574 -0.006143 2 6 0 -0.000415 0.011965 1.440412 3 6 0 1.141668 0.007805 2.158321 4 6 0 2.461705 -0.027348 1.506792 5 6 0 2.440230 -0.076481 0.035280 6 6 0 1.281086 -0.071213 -0.654736 7 1 0 1.401495 0.034624 -1.753139 8 1 0 3.449934 -0.015728 -0.422511 9 17 0 3.459039 -0.059192 2.118078 10 1 0 1.197262 0.130487 3.260421 11 1 0 -0.918489 0.185208 2.039843 12 7 0 -0.920018 -1.282823 -0.511802 13 8 0 -1.799407 -1.574027 0.244831 14 8 0 -0.658572 -1.648075 -1.620339 15 1 0 -0.620344 0.821891 -0.412064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446591 0.000000 3 C 2.451573 1.348987 0.000000 4 C 2.897810 2.463329 1.472488 0.000000 5 C 2.451573 2.817617 2.490114 1.472488 0.000000 6 C 1.446591 2.457399 2.817617 2.463329 1.348987 7 H 2.245836 3.487784 3.920172 3.428562 2.071173 8 H 3.484529 3.921244 3.462562 2.167704 1.110300 9 Cl 4.067910 3.525921 2.318689 1.170197 2.318689 10 H 3.484529 2.181951 1.110300 2.167704 3.462562 11 H 2.245836 1.110041 2.071173 3.428562 3.920172 12 N 1.658241 2.516602 3.611900 4.133640 3.611900 13 O 2.401673 2.679768 3.848838 4.705511 4.501230 14 O 2.401673 3.543600 4.501230 4.705511 3.848838 15 H 1.095879 2.114701 3.220916 3.728571 3.220916 6 7 8 9 10 6 C 0.000000 7 H 1.110041 0.000000 8 H 2.181951 2.443196 0.000000 9 Cl 3.525921 4.385044 2.540976 0.000000 10 H 3.921244 5.018634 4.319710 2.540976 0.000000 11 H 3.487784 4.448789 5.018634 4.385044 2.443196 12 N 2.516602 2.943808 4.550822 5.252588 4.550822 13 O 3.543600 4.101880 5.516268 5.784032 4.580302 14 O 2.679768 2.663267 4.580302 5.784032 5.516268 15 H 2.114701 2.550707 4.155584 4.880501 4.155584 11 12 13 14 15 11 H 0.000000 12 N 2.943808 0.000000 13 O 2.663267 1.196085 0.000000 14 O 4.101880 1.196085 2.187658 0.000000 15 H 2.550707 2.128279 2.749931 2.749931 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441831 1.195628 -0.000000 2 6 0 0.407279 0.432916 1.228699 3 6 0 0.407279 -0.915972 1.245057 4 6 0 0.417021 -1.702076 0.000000 5 6 0 0.407279 -0.915972 -1.245057 6 6 0 0.407279 0.432916 -1.228699 7 1 0 0.545253 0.903814 -2.224394 8 1 0 0.501225 -1.538133 -2.159855 9 17 0 0.389250 -2.871943 0.000000 10 1 0 0.501225 -1.538133 2.159855 11 1 0 0.545253 0.903814 2.224394 12 7 0 -0.852936 2.231649 -0.000000 13 8 0 -1.182593 2.585884 1.093829 14 8 0 -1.182593 2.585884 -1.093829 15 1 0 1.254047 1.931329 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1371204 0.6885487 0.6052036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.5538769610 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.97D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000361 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') (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) = -896.399425868 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.9998 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 -0.016099424 -0.015299147 -0.009239856 2 6 -0.000890245 0.017852013 0.045143134 3 6 -0.014087952 0.007492709 -0.000644330 4 6 -1.019438476 0.018921465 -0.624292562 5 6 -0.006733999 0.007015384 -0.012667433 6 6 0.040366654 0.015174143 -0.022308477 7 1 -0.012061565 -0.008124100 0.014499850 8 1 -0.016754405 -0.004159895 0.000686249 9 17 1.051419248 -0.028833661 0.644247179 10 1 -0.007178360 -0.004781449 -0.014969791 11 1 0.007105531 -0.009368183 -0.016836763 12 7 0.004511202 0.030858986 0.001534164 13 8 -0.007156496 -0.013118514 0.000941334 14 8 -0.002890161 -0.013395429 -0.006033770 15 1 -0.000111551 -0.000234323 -0.000058928 ------------------------------------------------------------------- Cartesian Forces: Max 1.051419248 RMS 0.256445342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.233428495 RMS 0.144566416 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.80D-01 DEPred=-1.92D-01 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6846D-01 Trust test= 1.46D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.567 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08410589 RMS(Int)= 0.01481291 Iteration 2 RMS(Cart)= 0.01502997 RMS(Int)= 0.00158906 Iteration 3 RMS(Cart)= 0.00001503 RMS(Int)= 0.00158898 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158898 ClnCor: largest displacement from symmetrization is 7.40D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73366 0.01412 0.07129 0.00000 0.06900 2.80266 R2 2.73366 0.01412 0.07129 0.00000 0.06900 2.80266 R3 3.13362 0.00074 0.04538 0.00000 0.04538 3.17900 R4 2.07091 -0.00009 0.00155 0.00000 0.00155 2.07246 R5 2.54922 -0.00758 -0.02542 0.00000 -0.02543 2.52378 R6 2.09767 -0.01643 -0.08813 0.00000 -0.08813 2.00954 R7 2.78260 0.01858 0.18012 0.00000 0.18230 2.96490 R8 2.09816 -0.01575 -0.08902 0.00000 -0.08902 2.00914 R9 2.78260 0.01858 0.18012 0.00000 0.18230 2.96490 R10 2.21135 1.23343 0.32310 0.00000 0.32310 2.53445 R11 2.54922 -0.00758 -0.02542 0.00000 -0.02543 2.52378 R12 2.09816 -0.01575 -0.08902 0.00000 -0.08902 2.00914 R13 2.09767 -0.01643 -0.08813 0.00000 -0.08813 2.00954 R14 2.26027 0.00905 0.02852 0.00000 0.02852 2.28879 R15 2.26027 0.00905 0.02852 0.00000 0.02852 2.28879 A1 2.02960 -0.00353 -0.02446 0.00000 -0.02867 2.00093 A2 1.88679 0.00260 0.01926 0.00000 0.02142 1.90820 A3 1.95160 0.00080 0.00471 0.00000 0.00545 1.95705 A4 1.88679 0.00260 0.01926 0.00000 0.02142 1.90820 A5 1.95160 0.00080 0.00471 0.00000 0.00545 1.95705 A6 1.73075 -0.00289 -0.02075 0.00000 -0.02143 1.70932 A7 2.13828 0.00003 0.01095 0.00000 0.00825 2.14653 A8 2.13559 -0.00997 -0.05622 0.00000 -0.05536 2.08023 A9 1.99688 0.01052 0.04887 0.00000 0.05030 2.04718 A10 2.12183 0.00921 0.08411 0.00000 0.08610 2.20793 A11 2.17767 -0.01106 -0.07194 0.00000 -0.07314 2.10453 A12 1.97899 0.00211 -0.01051 0.00000 -0.01146 1.96753 A13 2.01517 -0.01477 -0.16417 0.00000 -0.15909 1.85608 A14 2.13359 0.00746 0.08273 0.00000 0.07992 2.21351 A15 2.13359 0.00746 0.08273 0.00000 0.07992 2.21351 A16 2.12183 0.00921 0.08411 0.00000 0.08610 2.20793 A17 1.97899 0.00211 -0.01051 0.00000 -0.01146 1.96753 A18 2.17767 -0.01106 -0.07194 0.00000 -0.07314 2.10453 A19 2.13828 0.00003 0.01095 0.00000 0.00825 2.14653 A20 2.13559 -0.00997 -0.05622 0.00000 -0.05536 2.08023 A21 1.99688 0.01052 0.04887 0.00000 0.05030 2.04718 A22 1.98257 0.00892 0.07138 0.00000 0.06929 2.05186 A23 1.98257 0.00892 0.07138 0.00000 0.06929 2.05186 A24 2.30858 -0.01652 -0.12893 0.00000 -0.13103 2.17755 D1 0.05369 -0.00318 -0.02225 0.00000 -0.02295 0.03074 D2 3.01700 0.00199 0.00768 0.00000 0.00557 3.02257 D3 2.17856 -0.00016 0.00138 0.00000 0.00167 2.18024 D4 -1.14131 0.00500 0.03131 0.00000 0.03019 -1.11112 D5 -2.21718 -0.00182 -0.01065 0.00000 -0.00961 -2.22679 D6 0.74613 0.00335 0.01928 0.00000 0.01890 0.76504 D7 -0.05369 0.00318 0.02225 0.00000 0.02295 -0.03074 D8 -3.01700 -0.00199 -0.00768 0.00000 -0.00557 -3.02257 D9 -2.17856 0.00016 -0.00138 0.00000 -0.00167 -2.18024 D10 1.14131 -0.00500 -0.03131 0.00000 -0.03019 1.11112 D11 2.21718 0.00182 0.01065 0.00000 0.00961 2.22679 D12 -0.74613 -0.00335 -0.01928 0.00000 -0.01890 -0.76504 D13 0.52993 -0.00322 -0.03007 0.00000 -0.02926 0.50067 D14 -2.74062 0.00420 0.03548 0.00000 0.03637 -2.70425 D15 2.74062 -0.00420 -0.03548 0.00000 -0.03637 2.70425 D16 -0.52993 0.00322 0.03007 0.00000 0.02926 -0.50067 D17 -1.50632 -0.00371 -0.03277 0.00000 -0.03282 -1.53913 D18 1.50632 0.00371 0.03277 0.00000 0.03282 1.53913 D19 -0.02056 0.00016 0.00200 0.00000 0.00110 -0.01946 D20 3.01007 0.00340 0.02070 0.00000 0.01973 3.02981 D21 -2.99690 -0.00277 -0.01531 0.00000 -0.01704 -3.01394 D22 0.03374 0.00047 0.00339 0.00000 0.00159 0.03533 D23 -0.01454 0.00285 0.02021 0.00000 0.01932 0.00478 D24 -3.11342 -0.00112 -0.01076 0.00000 -0.01005 -3.12347 D25 -3.05688 0.00081 0.00854 0.00000 0.00622 -3.05065 D26 0.12743 -0.00316 -0.02242 0.00000 -0.02315 0.10429 D27 0.01454 -0.00285 -0.02021 0.00000 -0.01932 -0.00478 D28 3.05688 -0.00081 -0.00854 0.00000 -0.00622 3.05065 D29 3.11342 0.00112 0.01076 0.00000 0.01005 3.12347 D30 -0.12743 0.00316 0.02242 0.00000 0.02315 -0.10429 D31 0.02056 -0.00016 -0.00200 0.00000 -0.00110 0.01946 D32 2.99690 0.00277 0.01531 0.00000 0.01704 3.01394 D33 -3.01007 -0.00340 -0.02070 0.00000 -0.01973 -3.02981 D34 -0.03374 -0.00047 -0.00339 0.00000 -0.00159 -0.03533 Item Value Threshold Converged? Maximum Force 1.233428 0.000450 NO RMS Force 0.144566 0.000300 NO Maximum Displacement 0.521530 0.001800 NO RMS Displacement 0.094693 0.001200 NO Predicted change in Energy=-1.477202D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031532 0.020155 -0.020087 2 6 0 -0.000323 0.035111 1.462614 3 6 0 1.134817 0.024246 2.166156 4 6 0 2.591738 -0.029701 1.586420 5 6 0 2.444653 -0.060771 0.024683 6 6 0 1.301687 -0.049399 -0.666066 7 1 0 1.371519 0.045998 -1.722878 8 1 0 3.380507 -0.009233 -0.477207 9 17 0 3.735021 -0.060336 2.286928 10 1 0 1.117188 0.137672 3.223132 11 1 0 -0.904851 0.193751 1.998798 12 7 0 -0.972442 -1.272081 -0.544294 13 8 0 -1.867453 -1.644524 0.181784 14 8 0 -0.748160 -1.717174 -1.648167 15 1 0 -0.646747 0.830954 -0.428573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483105 0.000000 3 C 2.477912 1.335527 0.000000 4 C 3.076507 2.595826 1.568956 0.000000 5 C 2.477912 2.838089 2.511734 1.568956 0.000000 6 C 1.483105 2.496729 2.838089 2.595826 1.335527 7 H 2.206517 3.468347 3.896292 3.527906 2.053531 8 H 3.442649 3.898063 3.468662 2.209329 1.063190 9 Cl 4.417660 3.826409 2.604381 1.341173 2.604381 10 H 3.442649 2.087767 1.063190 2.209329 3.468662 11 H 2.206517 1.063405 2.053531 3.527906 3.896292 12 N 1.682253 2.584849 3.669815 4.334377 3.669815 13 O 2.486466 2.819198 3.966882 4.946215 4.596435 14 O 2.486466 3.647839 4.596435 4.946215 3.966882 15 H 1.096697 2.151236 3.249210 3.910078 3.249210 6 7 8 9 10 6 C 0.000000 7 H 1.063405 0.000000 8 H 2.087767 2.364484 0.000000 9 Cl 3.826409 4.655749 2.787245 0.000000 10 H 3.898063 4.953393 4.340127 2.787245 0.000000 11 H 3.468347 4.365153 4.953393 4.655749 2.364484 12 N 2.584849 2.936076 4.532930 5.625331 4.532930 13 O 3.647839 4.120260 5.536202 6.191042 4.618886 14 O 2.819198 2.758151 4.618886 6.191042 5.536202 15 H 2.151236 2.522851 4.114250 5.231465 4.114250 11 12 13 14 15 11 H 0.000000 12 N 2.936076 0.000000 13 O 2.758151 1.211176 0.000000 14 O 4.120260 1.211176 2.146349 0.000000 15 H 2.522851 2.131249 2.826774 2.826774 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454085 1.276578 -0.000000 2 6 0 0.433438 0.476103 1.248364 3 6 0 0.433438 -0.859403 1.255867 4 6 0 0.429827 -1.799833 0.000000 5 6 0 0.433438 -0.859403 -1.255867 6 6 0 0.433438 0.476103 -1.248364 7 1 0 0.556427 0.969003 -2.182577 8 1 0 0.520434 -1.395173 -2.170064 9 17 0 0.410345 -3.140865 0.000000 10 1 0 0.520434 -1.395173 2.170064 11 1 0 0.556427 0.969003 2.182577 12 7 0 -0.847812 2.341962 -0.000000 13 8 0 -1.260004 2.723198 1.073175 14 8 0 -1.260004 2.723198 -1.073175 15 1 0 1.259173 2.021278 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0518753 0.6062753 0.5432041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.8329866231 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.37D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000159 Ang= -0.02 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') (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) = -896.643232186 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0020 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 -0.001445112 -0.018702594 -0.000141401 2 6 0.012966579 0.006982716 -0.017441644 3 6 0.056053527 0.001815510 -0.002936606 4 6 -0.454625103 0.003865478 -0.278225720 5 6 0.023018968 0.003959691 0.051072160 6 6 -0.009348966 0.008431155 0.019042423 7 1 -0.002594719 -0.005003231 -0.015237855 8 1 0.012944786 -0.002088942 -0.010387820 9 17 0.369467422 -0.008410708 0.226319320 10 1 -0.003406714 -0.001027612 0.016345528 11 1 -0.014909991 -0.004203881 0.004896596 12 7 -0.015314354 -0.014421293 -0.008794518 13 8 0.011884715 0.014324452 0.008347173 14 8 0.013348875 0.014229418 0.005953392 15 1 0.001960087 0.000249841 0.001188972 ------------------------------------------------------------------- Cartesian Forces: Max 0.454625103 RMS 0.103500160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.433353357 RMS 0.052057566 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.01730 0.01761 0.02018 Eigenvalues --- 0.02047 0.02190 0.02206 0.02330 0.02347 Eigenvalues --- 0.05042 0.06806 0.07389 0.15743 0.15860 Eigenvalues --- 0.15954 0.15962 0.17418 0.19750 0.20891 Eigenvalues --- 0.22012 0.23808 0.24996 0.25000 0.25872 Eigenvalues --- 0.30199 0.30223 0.30247 0.31264 0.34188 Eigenvalues --- 0.38698 0.39683 0.41527 0.43304 0.50797 Eigenvalues --- 0.53831 1.10476 1.10800 2.56837 RFO step: Lambda=-4.04190730D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.58239. Iteration 1 RMS(Cart)= 0.07752436 RMS(Int)= 0.01143171 Iteration 2 RMS(Cart)= 0.00900481 RMS(Int)= 0.00720541 Iteration 3 RMS(Cart)= 0.00015168 RMS(Int)= 0.00720419 Iteration 4 RMS(Cart)= 0.00000302 RMS(Int)= 0.00720419 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00720419 ClnCor: largest displacement from symmetrization is 3.51D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80266 -0.00692 0.04019 0.00378 0.04347 2.84613 R2 2.80266 -0.00692 0.04019 0.00378 0.04347 2.84613 R3 3.17900 -0.01812 0.02643 -0.06402 -0.03760 3.14140 R4 2.07246 -0.00136 0.00090 -0.00428 -0.00338 2.06908 R5 2.52378 0.00208 -0.01481 0.00002 -0.01479 2.50899 R6 2.00954 0.01452 -0.05133 0.01950 -0.03182 1.97772 R7 2.96490 -0.04696 0.10617 -0.06807 0.03857 3.00347 R8 2.00914 0.01620 -0.05185 0.02532 -0.02652 1.98262 R9 2.96490 -0.04696 0.10617 -0.06807 0.03857 3.00347 R10 2.53445 0.43335 0.18817 0.01754 0.20571 2.74016 R11 2.52378 0.00208 -0.01481 0.00002 -0.01479 2.50899 R12 2.00914 0.01620 -0.05185 0.02532 -0.02652 1.98262 R13 2.00954 0.01452 -0.05133 0.01950 -0.03182 1.97772 R14 2.28879 -0.00818 0.01661 -0.00778 0.00883 2.29762 R15 2.28879 -0.00818 0.01661 -0.00778 0.00883 2.29762 A1 2.00093 0.00363 -0.01670 0.00619 -0.01295 1.98798 A2 1.90820 -0.00172 0.01247 0.01759 0.03220 1.94040 A3 1.95705 -0.00104 0.00317 -0.01221 -0.01036 1.94669 A4 1.90820 -0.00172 0.01247 0.01759 0.03220 1.94040 A5 1.95705 -0.00104 0.00317 -0.01221 -0.01036 1.94669 A6 1.70932 0.00135 -0.01248 -0.01812 -0.03023 1.67909 A7 2.14653 -0.00308 0.00481 -0.00621 -0.00440 2.14212 A8 2.08023 -0.00153 -0.03224 -0.06040 -0.09674 1.98349 A9 2.04718 0.00500 0.02929 0.08544 0.11029 2.15747 A10 2.20793 -0.01634 0.05014 -0.02512 0.02483 2.23276 A11 2.10453 0.00515 -0.04260 -0.03313 -0.07843 2.02610 A12 1.96753 0.01132 -0.00667 0.06615 0.05636 2.02389 A13 1.85608 0.03522 -0.09265 0.05826 -0.03319 1.82290 A14 2.21351 -0.01761 0.04654 -0.02844 0.01395 2.22746 A15 2.21351 -0.01761 0.04654 -0.02844 0.01395 2.22746 A16 2.20793 -0.01634 0.05014 -0.02512 0.02483 2.23276 A17 1.96753 0.01132 -0.00667 0.06615 0.05636 2.02389 A18 2.10453 0.00515 -0.04260 -0.03313 -0.07843 2.02610 A19 2.14653 -0.00308 0.00481 -0.00621 -0.00440 2.14212 A20 2.08023 -0.00153 -0.03224 -0.06040 -0.09674 1.98349 A21 2.04718 0.00500 0.02929 0.08544 0.11029 2.15747 A22 2.05186 -0.01418 0.04035 -0.01952 -0.00718 2.04468 A23 2.05186 -0.01418 0.04035 -0.01952 -0.00718 2.04468 A24 2.17755 0.02839 -0.07631 0.06248 -0.04395 2.13360 D1 0.03074 -0.00053 -0.01336 -0.07720 -0.08983 -0.05908 D2 3.02257 0.00303 0.00324 0.08132 0.07487 3.09744 D3 2.18024 -0.00153 0.00098 -0.03596 -0.03069 2.14955 D4 -1.11112 0.00203 0.01758 0.12256 0.13401 -0.97711 D5 -2.22679 -0.00136 -0.00560 -0.05409 -0.05486 -2.28165 D6 0.76504 0.00220 0.01101 0.10443 0.10984 0.87487 D7 -0.03074 0.00053 0.01336 0.07720 0.08983 0.05908 D8 -3.02257 -0.00303 -0.00324 -0.08132 -0.07487 -3.09744 D9 -2.18024 0.00153 -0.00098 0.03596 0.03069 -2.14955 D10 1.11112 -0.00203 -0.01758 -0.12256 -0.13401 0.97711 D11 2.22679 0.00136 0.00560 0.05409 0.05486 2.28165 D12 -0.76504 -0.00220 -0.01101 -0.10443 -0.10984 -0.87487 D13 0.50067 -0.00191 -0.01704 -0.21047 -0.22569 0.27498 D14 -2.70425 -0.00029 0.02118 0.17827 0.19471 -2.50955 D15 2.70425 0.00029 -0.02118 -0.17827 -0.19471 2.50955 D16 -0.50067 0.00191 0.01704 0.21047 0.22569 -0.27498 D17 -1.53913 -0.00081 -0.01911 -0.19437 -0.21020 -1.74933 D18 1.53913 0.00081 0.01911 0.19437 0.21020 1.74933 D19 -0.01946 -0.00023 0.00064 -0.00586 -0.00488 -0.02434 D20 3.02981 0.00228 0.01149 0.11126 0.12066 -3.13272 D21 -3.01394 -0.00322 -0.00992 -0.15000 -0.16842 3.10082 D22 0.03533 -0.00071 0.00093 -0.03288 -0.04288 -0.00755 D23 0.00478 0.00106 0.01125 0.07961 0.08762 0.09240 D24 -3.12347 0.00028 -0.00585 -0.02851 -0.03098 3.12874 D25 -3.05065 -0.00114 0.00362 -0.02556 -0.03173 -3.08238 D26 0.10429 -0.00191 -0.01348 -0.13368 -0.15033 -0.04604 D27 -0.00478 -0.00106 -0.01125 -0.07961 -0.08762 -0.09240 D28 3.05065 0.00114 -0.00362 0.02556 0.03173 3.08238 D29 3.12347 -0.00028 0.00585 0.02851 0.03098 -3.12874 D30 -0.10429 0.00191 0.01348 0.13368 0.15033 0.04604 D31 0.01946 0.00023 -0.00064 0.00586 0.00488 0.02434 D32 3.01394 0.00322 0.00992 0.15000 0.16842 -3.10082 D33 -3.02981 -0.00228 -0.01149 -0.11126 -0.12066 3.13272 D34 -0.03533 0.00071 -0.00093 0.03288 0.04288 0.00755 Item Value Threshold Converged? Maximum Force 0.433353 0.000450 NO RMS Force 0.052058 0.000300 NO Maximum Displacement 0.220384 0.001800 NO RMS Displacement 0.079754 0.001200 NO Predicted change in Energy=-2.189534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047869 0.061644 -0.031726 2 6 0 -0.005429 0.111986 1.472940 3 6 0 1.128556 0.058158 2.161397 4 6 0 2.606991 -0.094341 1.598316 5 6 0 2.438763 -0.026884 0.019318 6 6 0 1.311254 0.026524 -0.679728 7 1 0 1.277881 0.033905 -1.725733 8 1 0 3.326694 -0.055552 -0.538788 9 17 0 3.842657 -0.137745 2.355837 10 1 0 1.036249 0.093114 3.205899 11 1 0 -0.950526 0.178544 1.917526 12 7 0 -0.999539 -1.193123 -0.564002 13 8 0 -1.750831 -1.701745 0.245409 14 8 0 -0.640411 -1.773819 -1.570035 15 1 0 -0.668819 0.864003 -0.443386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506106 0.000000 3 C 2.488731 1.327702 0.000000 4 C 3.119238 2.623552 1.589366 0.000000 5 C 2.488731 2.847169 2.512444 1.589366 0.000000 6 C 1.506106 2.524863 2.847169 2.623552 1.327702 7 H 2.151288 3.447389 3.890073 3.582218 2.096795 8 H 3.414458 3.895916 3.483639 2.255370 1.049155 9 Cl 4.569071 3.955962 2.728100 1.450032 2.728100 10 H 3.414458 2.022028 1.049155 2.255370 3.483639 11 H 2.151288 1.046564 2.096795 3.582218 3.890073 12 N 1.662358 2.615473 3.677267 4.346263 3.677267 13 O 2.467068 2.800514 3.880611 4.837842 4.517629 14 O 2.467068 3.635816 4.517629 4.837842 3.880611 15 H 1.094908 2.162850 3.265707 3.977173 3.265707 6 7 8 9 10 6 C 0.000000 7 H 1.046564 0.000000 8 H 2.022028 2.369489 0.000000 9 Cl 3.955962 4.823563 2.941399 0.000000 10 H 3.895916 4.937904 4.392143 2.941399 0.000000 11 H 3.447389 4.273179 4.937904 4.823563 2.369489 12 N 2.615473 2.835817 4.473365 5.752056 4.473365 13 O 3.635816 4.008862 5.395014 6.179572 4.444529 14 O 2.800514 2.640445 4.444529 6.179572 5.395014 15 H 2.162850 2.474494 4.101075 5.403015 4.101075 11 12 13 14 15 11 H 0.000000 12 N 2.835817 0.000000 13 O 2.640445 1.215847 0.000000 14 O 4.008862 1.215847 2.129335 0.000000 15 H 2.474494 2.087030 2.868493 2.868493 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458847 1.357223 -0.000000 2 6 0 0.499644 0.536883 1.262432 3 6 0 0.499644 -0.790804 1.256222 4 6 0 0.428784 -1.761871 0.000000 5 6 0 0.499644 -0.790804 -1.256222 6 6 0 0.499644 0.536883 -1.262432 7 1 0 0.513400 1.112170 -2.136589 8 1 0 0.521628 -1.256558 -2.196072 9 17 0 0.443957 -3.211823 0.000000 10 1 0 0.521628 -1.256558 2.196072 11 1 0 0.513400 1.112170 2.136589 12 7 0 -0.839642 2.395183 -0.000000 13 8 0 -1.393000 2.591554 1.064667 14 8 0 -1.393000 2.591554 -1.064667 15 1 0 1.230926 2.133572 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8885802 0.5977882 0.5416293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 566.3965504486 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.30D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999912 -0.000000 0.000000 -0.013231 Ang= -1.52 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') (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) = -896.684458788 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 0.004094279 0.000987883 0.002465053 2 6 0.011068605 -0.008224898 -0.056333298 3 6 0.065859149 -0.009790586 0.001736456 4 6 -0.272848130 0.029609833 -0.168063575 5 6 0.031237025 -0.007543361 0.058340760 6 6 -0.045334998 -0.004563899 0.035881920 7 1 0.008705569 -0.000391986 -0.027942586 8 1 0.026424203 -0.000396300 -0.009543856 9 17 0.163012100 -0.009663886 0.100090305 10 1 0.003551519 0.001088302 0.027851087 11 1 -0.020890489 0.001529012 0.020444518 12 7 0.028405954 -0.060691853 0.019784056 13 8 -0.007577856 0.030922336 0.002523947 14 8 -0.000120276 0.030438286 -0.009668577 15 1 0.004413348 0.006691117 0.002433791 ------------------------------------------------------------------- Cartesian Forces: Max 0.272848130 RMS 0.060765597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191491338 RMS 0.027984230 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.12D-02 DEPred=-2.19D-02 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 8.4853D-01 2.3996D+00 Trust test= 1.88D+00 RLast= 8.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00987 0.01728 0.01819 0.02025 Eigenvalues --- 0.02054 0.02184 0.02310 0.02325 0.02445 Eigenvalues --- 0.04918 0.06771 0.07290 0.15639 0.15992 Eigenvalues --- 0.15997 0.16012 0.17539 0.20111 0.20824 Eigenvalues --- 0.21973 0.23917 0.24748 0.25000 0.25662 Eigenvalues --- 0.30199 0.30226 0.30247 0.31471 0.34197 Eigenvalues --- 0.38420 0.39634 0.41502 0.43323 0.50815 Eigenvalues --- 0.53904 1.05403 1.10800 1.21998 RFO step: Lambda=-8.31245368D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00502. Iteration 1 RMS(Cart)= 0.05003732 RMS(Int)= 0.00558085 Iteration 2 RMS(Cart)= 0.00463506 RMS(Int)= 0.00346234 Iteration 3 RMS(Cart)= 0.00002715 RMS(Int)= 0.00346226 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00346226 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84613 -0.01588 -0.00022 -0.00260 -0.00352 2.84261 R2 2.84613 -0.01588 -0.00022 -0.00260 -0.00352 2.84261 R3 3.14140 -0.01641 0.00019 -0.06482 -0.06463 3.07677 R4 2.06908 0.00149 0.00002 0.00343 0.00345 2.07253 R5 2.50899 0.00991 0.00007 0.00729 0.00737 2.51636 R6 1.97772 0.02765 0.00016 0.05125 0.05141 2.02912 R7 3.00347 -0.06302 -0.00019 -0.09097 -0.09047 2.91299 R8 1.98262 0.02745 0.00013 0.05224 0.05237 2.03499 R9 3.00347 -0.06302 -0.00019 -0.09097 -0.09047 2.91299 R10 2.74016 0.19149 -0.00103 0.17698 0.17595 2.91611 R11 2.50899 0.00991 0.00007 0.00729 0.00737 2.51636 R12 1.98262 0.02745 0.00013 0.05224 0.05237 2.03499 R13 1.97772 0.02765 0.00016 0.05125 0.05141 2.02912 R14 2.29762 -0.00657 -0.00004 0.00347 0.00343 2.30105 R15 2.29762 -0.00657 -0.00004 0.00347 0.00343 2.30105 A1 1.98798 0.00873 0.00007 0.02704 0.02579 2.01377 A2 1.94040 -0.00593 -0.00016 -0.01868 -0.01818 1.92222 A3 1.94669 -0.00253 0.00005 -0.01120 -0.01076 1.93593 A4 1.94040 -0.00593 -0.00016 -0.01868 -0.01818 1.92222 A5 1.94669 -0.00253 0.00005 -0.01120 -0.01076 1.93593 A6 1.67909 0.00733 0.00015 0.03120 0.03114 1.71022 A7 2.14212 -0.00407 0.00002 -0.00811 -0.00884 2.13328 A8 1.98349 0.01151 0.00049 0.00591 0.00678 1.99027 A9 2.15747 -0.00744 -0.00055 0.00207 0.00190 2.15937 A10 2.23276 -0.02383 -0.00012 -0.06026 -0.05974 2.17302 A11 2.02610 0.01781 0.00039 0.03123 0.03132 2.05742 A12 2.02389 0.00604 -0.00028 0.02891 0.02831 2.05219 A13 1.82290 0.04753 0.00017 0.11227 0.11370 1.93659 A14 2.22746 -0.02349 -0.00007 -0.05380 -0.05501 2.17245 A15 2.22746 -0.02349 -0.00007 -0.05380 -0.05501 2.17245 A16 2.23276 -0.02383 -0.00012 -0.06026 -0.05974 2.17302 A17 2.02389 0.00604 -0.00028 0.02891 0.02831 2.05219 A18 2.02610 0.01781 0.00039 0.03123 0.03132 2.05742 A19 2.14212 -0.00407 0.00002 -0.00811 -0.00884 2.13328 A20 1.98349 0.01151 0.00049 0.00591 0.00678 1.99027 A21 2.15747 -0.00744 -0.00055 0.00207 0.00190 2.15937 A22 2.04468 -0.01292 0.00004 0.00434 -0.01257 2.03211 A23 2.04468 -0.01292 0.00004 0.00434 -0.01257 2.03211 A24 2.13360 0.03279 0.00022 0.10193 0.08520 2.21880 D1 -0.05908 0.00371 0.00045 0.01345 0.01370 -0.04538 D2 3.09744 0.00345 -0.00038 0.02335 0.02274 3.12018 D3 2.14955 -0.00226 0.00015 -0.00574 -0.00570 2.14384 D4 -0.97711 -0.00253 -0.00067 0.00416 0.00333 -0.97378 D5 -2.28165 0.00207 0.00028 0.01592 0.01636 -2.26529 D6 0.87487 0.00181 -0.00055 0.02583 0.02540 0.90027 D7 0.05908 -0.00371 -0.00045 -0.01345 -0.01370 0.04538 D8 -3.09744 -0.00345 0.00038 -0.02335 -0.02274 -3.12018 D9 -2.14955 0.00226 -0.00015 0.00574 0.00570 -2.14384 D10 0.97711 0.00253 0.00067 -0.00416 -0.00333 0.97378 D11 2.28165 -0.00207 -0.00028 -0.01592 -0.01636 2.26529 D12 -0.87487 -0.00181 0.00055 -0.02583 -0.02540 -0.90027 D13 0.27498 0.01228 0.00113 0.16489 0.16633 0.44131 D14 -2.50955 -0.01450 -0.00098 -0.17128 -0.17217 -2.68171 D15 2.50955 0.01450 0.00098 0.17128 0.17217 2.68171 D16 -0.27498 -0.01228 -0.00113 -0.16489 -0.16633 -0.44131 D17 -1.74933 0.01339 0.00106 0.16809 0.16925 -1.58008 D18 1.74933 -0.01339 -0.00106 -0.16809 -0.16925 1.58008 D19 -0.02434 0.00093 0.00002 0.00777 0.00744 -0.01691 D20 -3.13272 0.00023 -0.00061 0.01151 0.01067 -3.12205 D21 3.10082 0.00138 0.00085 -0.00311 -0.00245 3.09837 D22 -0.00755 0.00069 0.00022 0.00063 0.00078 -0.00677 D23 0.09240 -0.00234 -0.00044 -0.01908 -0.01973 0.07267 D24 3.12874 0.00230 0.00016 0.02505 0.02526 -3.12919 D25 -3.08238 -0.00145 0.00016 -0.02278 -0.02290 -3.10528 D26 -0.04604 0.00318 0.00076 0.02135 0.02209 -0.02395 D27 -0.09240 0.00234 0.00044 0.01908 0.01973 -0.07267 D28 3.08238 0.00145 -0.00016 0.02278 0.02290 3.10528 D29 -3.12874 -0.00230 -0.00016 -0.02505 -0.02526 3.12919 D30 0.04604 -0.00318 -0.00076 -0.02135 -0.02209 0.02395 D31 0.02434 -0.00093 -0.00002 -0.00777 -0.00744 0.01691 D32 -3.10082 -0.00138 -0.00085 0.00311 0.00245 -3.09837 D33 3.13272 -0.00023 0.00061 -0.01151 -0.01067 3.12205 D34 0.00755 -0.00069 -0.00022 -0.00063 -0.00078 0.00677 Item Value Threshold Converged? Maximum Force 0.191491 0.000450 NO RMS Force 0.027984 0.000300 NO Maximum Displacement 0.156927 0.001800 NO RMS Displacement 0.050689 0.001200 NO Predicted change in Energy=-5.368616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033664 0.033311 -0.021913 2 6 0 -0.010631 0.089895 1.481089 3 6 0 1.125225 0.061216 2.175476 4 6 0 2.529047 -0.052750 1.548991 5 6 0 2.449871 -0.024763 0.009790 6 6 0 1.315348 0.003830 -0.686777 7 1 0 1.273848 -0.015462 -1.759568 8 1 0 3.376249 -0.063342 -0.537916 9 17 0 3.843939 -0.101651 2.355188 10 1 0 1.059352 0.087042 3.250019 11 1 0 -0.984194 0.131101 1.932144 12 7 0 -0.932456 -1.229003 -0.521546 13 8 0 -1.793668 -1.618702 0.246012 14 8 0 -0.656482 -1.692514 -1.613193 15 1 0 -0.656163 0.836461 -0.434551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504243 0.000000 3 C 2.484416 1.331602 0.000000 4 C 3.007098 2.544587 1.541490 0.000000 5 C 2.484416 2.869135 2.540133 1.541490 0.000000 6 C 1.504243 2.542689 2.869135 2.544587 1.331602 7 H 2.175180 3.487526 3.938596 3.538852 2.124557 8 H 3.450088 3.945987 3.527764 2.252341 1.076869 9 Cl 4.550234 3.957076 2.729510 1.543141 2.729510 10 H 3.450088 2.067362 1.076869 2.252341 3.527764 11 H 2.175180 1.073766 2.124557 3.538852 3.938596 12 N 1.628157 2.569007 3.629413 4.201511 3.629413 13 O 2.428692 2.761149 3.881352 4.778684 4.539169 14 O 2.428692 3.628868 4.539169 4.778684 3.881352 15 H 1.096734 2.154936 3.253704 3.856255 3.253704 6 7 8 9 10 6 C 0.000000 7 H 1.073766 0.000000 8 H 2.067362 2.432040 0.000000 9 Cl 3.957076 4.852217 2.930913 0.000000 10 H 3.945987 5.015224 4.442868 2.930913 0.000000 11 H 3.487526 4.330008 5.015224 4.852217 2.432040 12 N 2.569007 2.805914 4.463627 5.688626 4.463627 13 O 3.628868 4.000297 5.455431 6.207469 4.480328 14 O 2.761149 2.561269 4.480328 6.207469 5.455431 15 H 2.154936 2.491261 4.132877 5.377138 4.132877 11 12 13 14 15 11 H 0.000000 12 N 2.805914 0.000000 13 O 2.561269 1.217661 0.000000 14 O 4.000297 1.217661 2.180661 0.000000 15 H 2.491261 2.085676 2.790145 2.790145 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439481 1.325771 -0.000000 2 6 0 0.470336 0.522354 1.271345 3 6 0 0.470336 -0.809248 1.270066 4 6 0 0.418070 -1.681251 0.000000 5 6 0 0.470336 -0.809248 -1.270066 6 6 0 0.470336 0.522354 -1.271345 7 1 0 0.468490 1.117622 -2.165004 8 1 0 0.474813 -1.313754 -2.221434 9 17 0 0.402340 -3.224312 0.000000 10 1 0 0.474813 -1.313754 2.221434 11 1 0 0.468490 1.117622 2.165004 12 7 0 -0.845371 2.325794 -0.000000 13 8 0 -1.279313 2.650711 1.090331 14 8 0 -1.279313 2.650711 -1.090331 15 1 0 1.226846 2.089237 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9207897 0.6037913 0.5411829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 566.1903244542 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.37D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999954 0.000000 -0.000000 0.009643 Ang= 1.10 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (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) = -896.744283600 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0032 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 0.009617342 -0.004205739 0.006049435 2 6 -0.004175959 -0.004398181 -0.040055483 3 6 0.056029776 -0.005915739 0.007665264 4 6 -0.152331189 0.017207797 -0.093856805 5 6 0.032162665 -0.004366592 0.046686015 6 6 -0.037678333 -0.002223636 0.014718121 7 1 0.007464576 -0.000680142 -0.006727171 8 1 0.007182630 0.000404494 0.001631498 9 17 0.069543783 -0.004944751 0.042732889 10 1 0.004741070 0.000562969 0.005623246 11 1 -0.002601374 -0.000026790 0.009729823 12 7 -0.003170013 -0.020642357 -0.001119430 13 8 0.012018015 0.012460002 -0.008029847 14 8 -0.001219027 0.013319181 0.013611619 15 1 0.002416038 0.003449486 0.001340827 ------------------------------------------------------------------- Cartesian Forces: Max 0.152331189 RMS 0.033462836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081739458 RMS 0.015193485 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.98D-02 DEPred=-5.37D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.4270D+00 1.5935D+00 Trust test= 1.11D+00 RLast= 5.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00625 0.01725 0.01832 0.02025 Eigenvalues --- 0.02028 0.02181 0.02314 0.02317 0.02486 Eigenvalues --- 0.04941 0.06862 0.07336 0.14516 0.15988 Eigenvalues --- 0.15993 0.15994 0.17692 0.17752 0.20082 Eigenvalues --- 0.21017 0.21988 0.24934 0.25000 0.25260 Eigenvalues --- 0.29411 0.30199 0.30233 0.30247 0.34176 Eigenvalues --- 0.35069 0.39433 0.39823 0.41526 0.50804 Eigenvalues --- 0.53756 0.92016 1.10800 1.11466 RFO step: Lambda=-3.50269391D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.04597. Iteration 1 RMS(Cart)= 0.07847179 RMS(Int)= 0.02059651 Iteration 2 RMS(Cart)= 0.02871569 RMS(Int)= 0.00516212 Iteration 3 RMS(Cart)= 0.00046573 RMS(Int)= 0.00514792 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00514792 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00514792 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84261 -0.01520 -0.00368 -0.05154 -0.06087 2.78174 R2 2.84261 -0.01520 -0.00368 -0.05154 -0.06087 2.78174 R3 3.07677 -0.00956 -0.06760 -0.04759 -0.11519 2.96158 R4 2.07253 0.00065 0.00361 0.00284 0.00645 2.07898 R5 2.51636 0.01008 0.00771 0.03023 0.03798 2.55434 R6 2.02912 0.00644 0.05377 0.00447 0.05824 2.08736 R7 2.91299 -0.05438 -0.09463 -0.19773 -0.28642 2.62657 R8 2.03499 0.00533 0.05478 -0.00282 0.05196 2.08694 R9 2.91299 -0.05438 -0.09463 -0.19773 -0.28642 2.62657 R10 2.91611 0.08174 0.18404 0.03003 0.21406 3.13018 R11 2.51636 0.01008 0.00771 0.03023 0.03798 2.55434 R12 2.03499 0.00533 0.05478 -0.00282 0.05196 2.08694 R13 2.02912 0.00644 0.05377 0.00447 0.05824 2.08736 R14 2.30105 -0.01755 0.00359 -0.02854 -0.02495 2.27609 R15 2.30105 -0.01755 0.00359 -0.02854 -0.02495 2.27609 A1 2.01377 0.00069 0.02698 0.00516 0.02222 2.03600 A2 1.92222 -0.00112 -0.01902 -0.00631 -0.02035 1.90187 A3 1.93593 -0.00026 -0.01125 -0.00381 -0.01310 1.92283 A4 1.92222 -0.00112 -0.01902 -0.00631 -0.02035 1.90187 A5 1.93593 -0.00026 -0.01125 -0.00381 -0.01310 1.92283 A6 1.71022 0.00223 0.03257 0.01634 0.04739 1.75761 A7 2.13328 -0.00262 -0.00925 -0.00136 -0.01670 2.11658 A8 1.99027 0.00912 0.00709 0.06983 0.07992 2.07020 A9 2.15937 -0.00650 0.00199 -0.06791 -0.06298 2.09639 A10 2.17302 -0.01378 -0.06248 -0.07450 -0.13179 2.04123 A11 2.05742 0.01201 0.03276 0.08385 0.11396 2.17139 A12 2.05219 0.00179 0.02961 -0.00859 0.01827 2.07046 A13 1.93659 0.03231 0.11892 0.15073 0.27809 2.21468 A14 2.17245 -0.01607 -0.05754 -0.07369 -0.13864 2.03381 A15 2.17245 -0.01607 -0.05754 -0.07369 -0.13864 2.03381 A16 2.17302 -0.01378 -0.06248 -0.07450 -0.13179 2.04123 A17 2.05219 0.00179 0.02961 -0.00859 0.01827 2.07046 A18 2.05742 0.01201 0.03276 0.08385 0.11396 2.17139 A19 2.13328 -0.00262 -0.00925 -0.00136 -0.01670 2.11658 A20 1.99027 0.00912 0.00709 0.06983 0.07992 2.07020 A21 2.15937 -0.00650 0.00199 -0.06791 -0.06298 2.09639 A22 2.03211 -0.00513 -0.01315 -0.01471 -0.04661 1.98550 A23 2.03211 -0.00513 -0.01315 -0.01471 -0.04661 1.98550 A24 2.21880 0.01034 0.08911 0.02299 0.09335 2.31215 D1 -0.04538 0.00184 0.01433 0.03711 0.04889 0.00351 D2 3.12018 0.00155 0.02378 0.01296 0.03244 -3.13056 D3 2.14384 -0.00008 -0.00597 0.02728 0.02138 2.16522 D4 -0.97378 -0.00037 0.00348 0.00314 0.00493 -0.96885 D5 -2.26529 0.00185 0.01711 0.04144 0.06025 -2.20504 D6 0.90027 0.00156 0.02656 0.01730 0.04380 0.94407 D7 0.04538 -0.00184 -0.01433 -0.03711 -0.04889 -0.00351 D8 -3.12018 -0.00155 -0.02378 -0.01296 -0.03244 3.13056 D9 -2.14384 0.00008 0.00597 -0.02728 -0.02138 -2.16522 D10 0.97378 0.00037 -0.00348 -0.00314 -0.00493 0.96885 D11 2.26529 -0.00185 -0.01711 -0.04144 -0.06025 2.20504 D12 -0.90027 -0.00156 -0.02656 -0.01730 -0.04380 -0.94407 D13 0.44131 0.00261 0.17398 -0.17083 0.00545 0.44676 D14 -2.68171 -0.00182 -0.18008 0.17365 -0.00426 -2.68598 D15 2.68171 0.00182 0.18008 -0.17365 0.00426 2.68598 D16 -0.44131 -0.00261 -0.17398 0.17083 -0.00545 -0.44676 D17 -1.58008 0.00221 0.17703 -0.17224 0.00485 -1.57523 D18 1.58008 -0.00221 -0.17703 0.17224 -0.00485 1.57523 D19 -0.01691 0.00074 0.00778 0.00555 0.00909 -0.00782 D20 -3.12205 0.00002 0.01116 -0.01983 -0.01142 -3.13347 D21 3.09837 0.00128 -0.00257 0.03408 0.02777 3.12614 D22 -0.00677 0.00056 0.00081 0.00870 0.00726 0.00049 D23 0.07267 -0.00136 -0.02064 -0.03705 -0.05930 0.01337 D24 -3.12919 0.00119 0.02642 0.02052 0.04807 -3.08112 D25 -3.10528 -0.00045 -0.02395 -0.00996 -0.03793 3.13998 D26 -0.02395 0.00210 0.02310 0.04761 0.06944 0.04549 D27 -0.07267 0.00136 0.02064 0.03705 0.05930 -0.01337 D28 3.10528 0.00045 0.02395 0.00996 0.03793 -3.13998 D29 3.12919 -0.00119 -0.02642 -0.02052 -0.04807 3.08112 D30 0.02395 -0.00210 -0.02310 -0.04761 -0.06944 -0.04549 D31 0.01691 -0.00074 -0.00778 -0.00555 -0.00909 0.00782 D32 -3.09837 -0.00128 0.00257 -0.03408 -0.02777 -3.12614 D33 3.12205 -0.00002 -0.01116 0.01983 0.01142 3.13347 D34 0.00677 -0.00056 -0.00081 -0.00870 -0.00726 -0.00049 Item Value Threshold Converged? Maximum Force 0.081739 0.000450 NO RMS Force 0.015193 0.000300 NO Maximum Displacement 0.419158 0.001800 NO RMS Displacement 0.092473 0.001200 NO Predicted change in Energy=-4.148337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034759 0.019478 -0.022034 2 6 0 -0.028835 0.055995 1.449533 3 6 0 1.129063 0.049430 2.146903 4 6 0 2.307239 -0.002924 1.411343 5 6 0 2.425797 -0.034737 0.026850 6 6 0 1.277789 -0.028814 -0.686688 7 1 0 1.310868 -0.067802 -1.790089 8 1 0 3.436204 -0.077414 -0.416857 9 17 0 3.716143 -0.100013 2.276956 10 1 0 1.193850 0.068130 3.249206 11 1 0 -0.996297 0.081949 1.981934 12 7 0 -0.892009 -1.203162 -0.497832 13 8 0 -1.729126 -1.547499 0.296762 14 8 0 -0.579402 -1.622124 -1.582941 15 1 0 -0.630903 0.854173 -0.419804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472032 0.000000 3 C 2.461639 1.351701 0.000000 4 C 2.745910 2.337128 1.389924 0.000000 5 C 2.461639 2.838570 2.486610 1.389924 0.000000 6 C 1.472032 2.505574 2.838570 2.337128 1.351701 7 H 2.223589 3.507888 3.942930 3.353525 2.132001 8 H 3.494690 3.937982 3.451355 2.149983 1.104364 9 Cl 4.401011 3.838467 2.594654 1.656419 2.594654 10 H 3.494690 2.175759 1.104364 2.149983 3.451355 11 H 2.223589 1.104585 2.132001 3.353525 3.942930 12 N 1.567198 2.474425 3.556451 3.914167 3.556451 13 O 2.329791 2.605967 3.760644 4.463209 4.429975 14 O 2.329791 3.509289 4.429975 4.463209 3.760644 15 H 1.100147 2.119905 3.214510 3.566565 3.214510 6 7 8 9 10 6 C 0.000000 7 H 1.104585 0.000000 8 H 2.175759 2.530398 0.000000 9 Cl 3.838467 4.725171 2.708414 0.000000 10 H 3.937982 5.042486 4.299925 2.708414 0.000000 11 H 3.507888 4.424205 5.042486 4.725171 2.530398 12 N 2.474425 2.794929 4.472951 5.491033 4.472951 13 O 3.509289 3.973161 5.417659 5.972213 4.457686 14 O 2.605967 2.456002 4.457686 5.972213 5.417659 15 H 2.119905 2.549155 4.172436 5.203825 4.172436 11 12 13 14 15 11 H 0.000000 12 N 2.794929 0.000000 13 O 2.456002 1.204455 0.000000 14 O 3.973161 1.204455 2.204703 0.000000 15 H 2.549155 2.075305 2.736345 2.736345 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436878 1.285443 -0.000000 2 6 0 0.434560 0.512528 1.252787 3 6 0 0.434560 -0.839140 1.243305 4 6 0 0.427155 -1.460450 0.000000 5 6 0 0.434560 -0.839140 -1.243305 6 6 0 0.434560 0.512528 -1.252787 7 1 0 0.425508 1.060012 -2.212103 8 1 0 0.425479 -1.469623 -2.149963 9 17 0 0.337656 -3.114449 0.000000 10 1 0 0.425479 -1.469623 2.149963 11 1 0 0.425508 1.060012 2.212103 12 7 0 -0.790978 2.259342 -0.000000 13 8 0 -1.174227 2.557091 1.102352 14 8 0 -1.174227 2.557091 -1.102352 15 1 0 1.268732 2.005403 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0246581 0.6548575 0.5806994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.5432761301 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.98D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 -0.000000 0.007490 Ang= 0.86 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') (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) = -896.770915752 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.003858047 0.005451432 0.002143356 2 6 -0.015164113 0.004518195 0.017348360 3 6 -0.019085608 0.004062290 0.014293027 4 6 0.019071706 -0.004073638 0.011826969 5 6 0.004148145 0.002554252 -0.023692233 6 6 0.008669728 0.002971207 -0.021617995 7 1 -0.002678298 -0.000723108 0.014110014 8 1 -0.015421630 0.000663661 0.002242664 9 17 0.023611658 -0.000482116 0.014461253 10 1 -0.005016187 -0.000011727 -0.014769373 11 1 0.011299891 -0.001630393 -0.008743166 12 7 0.006316159 0.004432773 0.003687306 13 8 -0.007379775 -0.010152317 -0.010835512 14 8 -0.013359567 -0.009764186 -0.001059047 15 1 0.001129844 0.002183674 0.000604378 ------------------------------------------------------------------- Cartesian Forces: Max 0.023692233 RMS 0.010686059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027668895 RMS 0.008813963 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.66D-02 DEPred=-4.15D-02 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 2.4000D+00 2.1375D+00 Trust test= 6.42D-01 RLast= 7.13D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00703 0.01726 0.01807 0.01968 Eigenvalues --- 0.02007 0.02176 0.02314 0.02346 0.02396 Eigenvalues --- 0.04973 0.06928 0.07317 0.15626 0.15997 Eigenvalues --- 0.15999 0.16079 0.17790 0.19631 0.20261 Eigenvalues --- 0.21295 0.21999 0.24978 0.25000 0.26516 Eigenvalues --- 0.30199 0.30214 0.30247 0.31928 0.34217 Eigenvalues --- 0.34785 0.39350 0.40060 0.41589 0.50612 Eigenvalues --- 0.53746 0.87947 1.10800 1.11202 RFO step: Lambda=-1.19258912D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.25896. Iteration 1 RMS(Cart)= 0.09291900 RMS(Int)= 0.01186674 Iteration 2 RMS(Cart)= 0.01122388 RMS(Int)= 0.00623483 Iteration 3 RMS(Cart)= 0.00028042 RMS(Int)= 0.00622895 Iteration 4 RMS(Cart)= 0.00000676 RMS(Int)= 0.00622894 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00622894 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78174 0.00647 0.01576 0.00092 0.01793 2.79967 R2 2.78174 0.00647 0.01576 0.00092 0.01793 2.79967 R3 2.96158 0.02246 0.02983 0.03690 0.06673 3.02831 R4 2.07898 0.00083 -0.00167 0.00197 0.00030 2.07928 R5 2.55434 0.00429 -0.00984 0.01429 0.00444 2.55879 R6 2.08736 -0.01415 -0.01508 -0.04413 -0.05921 2.02815 R7 2.62657 0.02686 0.07417 -0.02570 0.04717 2.67375 R8 2.08694 -0.01504 -0.01345 -0.04803 -0.06148 2.02546 R9 2.62657 0.02686 0.07417 -0.02570 0.04717 2.67375 R10 3.13018 0.02767 -0.05543 0.09495 0.03952 3.16969 R11 2.55434 0.00429 -0.00984 0.01429 0.00444 2.55879 R12 2.08694 -0.01504 -0.01345 -0.04803 -0.06148 2.02546 R13 2.08736 -0.01415 -0.01508 -0.04413 -0.05921 2.02815 R14 2.27609 0.00088 0.00646 -0.00909 -0.00263 2.27346 R15 2.27609 0.00088 0.00646 -0.00909 -0.00263 2.27346 A1 2.03600 -0.00106 -0.00576 -0.01083 -0.01559 2.02041 A2 1.90187 0.00238 0.00527 0.03065 0.03468 1.93655 A3 1.92283 -0.00098 0.00339 -0.01991 -0.01729 1.90554 A4 1.90187 0.00238 0.00527 0.03065 0.03468 1.93655 A5 1.92283 -0.00098 0.00339 -0.01991 -0.01729 1.90554 A6 1.75761 -0.00171 -0.01227 -0.00854 -0.01989 1.73772 A7 2.11658 0.00330 0.00433 0.00126 0.00717 2.12374 A8 2.07020 -0.00398 -0.02070 -0.01351 -0.03511 2.03509 A9 2.09639 0.00068 0.01631 0.01212 0.02754 2.12393 A10 2.04123 0.00766 0.03413 -0.00027 0.03294 2.07417 A11 2.17139 -0.00816 -0.02951 -0.01937 -0.04850 2.12289 A12 2.07046 0.00050 -0.00473 0.01943 0.01509 2.08556 A13 2.21468 -0.02087 -0.07201 0.00881 -0.06498 2.14970 A14 2.03381 0.01046 0.03590 -0.00456 0.03278 2.06658 A15 2.03381 0.01046 0.03590 -0.00456 0.03278 2.06658 A16 2.04123 0.00766 0.03413 -0.00027 0.03294 2.07417 A17 2.07046 0.00050 -0.00473 0.01943 0.01509 2.08556 A18 2.17139 -0.00816 -0.02951 -0.01937 -0.04850 2.12289 A19 2.11658 0.00330 0.00433 0.00126 0.00717 2.12374 A20 2.07020 -0.00398 -0.02070 -0.01351 -0.03511 2.03509 A21 2.09639 0.00068 0.01631 0.01212 0.02754 2.12393 A22 1.98550 0.01236 0.01207 0.03600 0.01931 2.00481 A23 1.98550 0.01236 0.01207 0.03600 0.01931 2.00481 A24 2.31215 -0.02467 -0.02417 -0.06770 -0.12392 2.18823 D1 0.00351 -0.00158 -0.01266 0.00135 -0.01057 -0.00706 D2 -3.13056 -0.00162 -0.00840 0.02068 0.01294 -3.11763 D3 2.16522 0.00280 -0.00554 0.06011 0.05466 2.21988 D4 -0.96885 0.00277 -0.00128 0.07945 0.07816 -0.89069 D5 -2.20504 0.00153 -0.01560 0.05592 0.03994 -2.16510 D6 0.94407 0.00150 -0.01134 0.07525 0.06344 1.00751 D7 -0.00351 0.00158 0.01266 -0.00135 0.01057 0.00706 D8 3.13056 0.00162 0.00840 -0.02068 -0.01294 3.11763 D9 -2.16522 -0.00280 0.00554 -0.06011 -0.05466 -2.21988 D10 0.96885 -0.00277 0.00128 -0.07945 -0.07816 0.89069 D11 2.20504 -0.00153 0.01560 -0.05592 -0.03994 2.16510 D12 -0.94407 -0.00150 0.01134 -0.07525 -0.06344 -1.00751 D13 0.44676 0.00121 -0.00141 0.19884 0.19183 0.63859 D14 -2.68598 -0.00323 0.00110 -0.22854 -0.22448 -2.91046 D15 2.68598 0.00323 -0.00110 0.22854 0.22448 2.91046 D16 -0.44676 -0.00121 0.00141 -0.19884 -0.19183 -0.63859 D17 -1.57523 0.00222 -0.00126 0.21369 0.20816 -1.36707 D18 1.57523 -0.00222 0.00126 -0.21369 -0.20816 1.36707 D19 -0.00782 0.00023 -0.00235 -0.00175 -0.00340 -0.01122 D20 -3.13347 0.00007 0.00296 0.01377 0.01702 -3.11645 D21 3.12614 0.00024 -0.00719 -0.02148 -0.02837 3.09778 D22 0.00049 0.00008 -0.00188 -0.00596 -0.00795 -0.00745 D23 0.01337 0.00107 0.01536 0.00241 0.01809 0.03146 D24 -3.08112 -0.00073 -0.01245 0.01099 -0.00140 -3.08252 D25 3.13998 0.00113 0.00982 -0.01253 -0.00250 3.13748 D26 0.04549 -0.00067 -0.01798 -0.00396 -0.02199 0.02350 D27 -0.01337 -0.00107 -0.01536 -0.00241 -0.01809 -0.03146 D28 -3.13998 -0.00113 -0.00982 0.01253 0.00250 -3.13748 D29 3.08112 0.00073 0.01245 -0.01099 0.00140 3.08252 D30 -0.04549 0.00067 0.01798 0.00396 0.02199 -0.02350 D31 0.00782 -0.00023 0.00235 0.00175 0.00340 0.01122 D32 -3.12614 -0.00024 0.00719 0.02148 0.02837 -3.09778 D33 3.13347 -0.00007 -0.00296 -0.01377 -0.01702 3.11645 D34 -0.00049 -0.00008 0.00188 0.00596 0.00795 0.00745 Item Value Threshold Converged? Maximum Force 0.027669 0.000450 NO RMS Force 0.008814 0.000300 NO Maximum Displacement 0.382373 0.001800 NO RMS Displacement 0.094968 0.001200 NO Predicted change in Energy=-1.259683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013379 -0.046743 -0.006328 2 6 0 0.004272 0.027387 1.473231 3 6 0 1.164882 0.073334 2.169168 4 6 0 2.388267 0.035698 1.459371 5 6 0 2.462777 -0.010908 0.047218 6 6 0 1.312951 -0.057555 -0.666352 7 1 0 1.316424 -0.133949 -1.736876 8 1 0 3.422083 -0.041686 -0.429861 9 17 0 3.818414 0.006155 2.335295 10 1 0 1.177107 0.104029 3.240488 11 1 0 -0.948780 0.013079 1.966545 12 7 0 -0.913232 -1.274197 -0.507994 13 8 0 -1.896631 -1.483739 0.152598 14 8 0 -0.781745 -1.556103 -1.670148 15 1 0 -0.607787 0.789865 -0.403112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481520 0.000000 3 C 2.476994 1.354052 0.000000 4 C 2.814778 2.384050 1.414885 0.000000 5 C 2.476994 2.842398 2.488835 1.414885 0.000000 6 C 1.481520 2.509516 2.842398 2.384050 1.354052 7 H 2.184211 3.471680 3.914475 3.375444 2.124207 8 H 3.461474 3.912539 3.444290 2.154985 1.071830 9 Cl 4.490950 3.910407 2.659575 1.677330 2.659575 10 H 3.461474 2.122408 1.071830 2.154985 3.444290 11 H 2.184211 1.073253 2.124207 3.375444 3.914475 12 N 1.602513 2.541886 3.647135 4.060325 3.647135 13 O 2.374205 2.764237 3.982950 4.730401 4.602691 14 O 2.374205 3.606396 4.602691 4.730401 3.982950 15 H 1.100305 2.115810 3.205058 3.607486 3.205058 6 7 8 9 10 6 C 0.000000 7 H 1.073253 0.000000 8 H 2.122408 2.480040 0.000000 9 Cl 3.910407 4.781439 2.793825 0.000000 10 H 3.912539 4.984998 4.304953 2.793825 0.000000 11 H 3.471680 4.343742 4.984998 4.781439 2.480040 12 N 2.541886 2.789567 4.507787 5.666751 4.507787 13 O 3.606396 3.964312 5.541433 6.296482 4.637233 14 O 2.764237 2.535604 4.637233 6.296482 5.541433 15 H 2.115810 2.516932 4.114856 5.263490 4.114856 11 12 13 14 15 11 H 0.000000 12 N 2.789567 0.000000 13 O 2.535604 1.203064 0.000000 14 O 3.964312 1.203064 2.137898 0.000000 15 H 2.516932 2.089174 2.671929 2.671929 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394763 1.245679 -0.000000 2 6 0 0.399493 0.457985 1.254758 3 6 0 0.399493 -0.896027 1.244418 4 6 0 0.380944 -1.569065 0.000000 5 6 0 0.399493 -0.896027 -1.244418 6 6 0 0.399493 0.457985 -1.254758 7 1 0 0.373153 1.014835 -2.171871 8 1 0 0.379970 -1.465120 -2.152476 9 17 0 0.294025 -3.244142 0.000000 10 1 0 0.379970 -1.465120 2.152476 11 1 0 0.373153 1.014835 2.171871 12 7 0 -0.797458 2.316499 -0.000000 13 8 0 -1.026271 2.818848 1.068949 14 8 0 -1.026271 2.818848 -1.068949 15 1 0 1.255791 1.930734 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114849 0.6024372 0.5363659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.0511489724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.19D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999814 -0.000000 0.000000 0.019276 Ang= 2.21 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') (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) = -896.770575181 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0028 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 0.017607721 -0.001584264 0.010832690 2 6 0.002830812 -0.003986777 -0.006469348 3 6 -0.005311610 0.000858643 -0.007044100 4 6 0.001796994 -0.000607960 0.001123271 5 6 -0.008656130 0.001075726 -0.001576088 6 6 -0.004602318 -0.003504314 0.005683204 7 1 0.001805160 -0.000977970 -0.007155802 8 1 0.006256602 0.000629143 -0.003379976 9 17 0.005640446 0.000202509 0.003441949 10 1 -0.000129699 0.001043660 0.007061097 11 1 -0.005574315 -0.000498989 0.004909028 12 7 -0.037628965 0.033104028 -0.024330073 13 8 0.005145438 -0.011710741 0.022659235 14 8 0.022082619 -0.012810086 -0.005031653 15 1 -0.001262756 -0.001232608 -0.000723432 ------------------------------------------------------------------- Cartesian Forces: Max 0.037628965 RMS 0.010996368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015036509 RMS 0.005194101 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.41D-04 DEPred=-1.26D-02 R=-2.70D-02 Trust test=-2.70D-02 RLast= 5.99D-01 DXMaxT set to 1.07D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01656 0.01754 0.01950 0.02016 Eigenvalues --- 0.02048 0.02176 0.02313 0.02333 0.03844 Eigenvalues --- 0.04859 0.06954 0.07180 0.15306 0.15843 Eigenvalues --- 0.15984 0.15992 0.17520 0.18030 0.20334 Eigenvalues --- 0.20643 0.21999 0.24991 0.25000 0.25627 Eigenvalues --- 0.30088 0.30199 0.30222 0.30247 0.34136 Eigenvalues --- 0.34983 0.39348 0.39985 0.41576 0.50651 Eigenvalues --- 0.53041 0.80797 1.10800 1.11846 RFO step: Lambda=-1.68636925D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.51432. Iteration 1 RMS(Cart)= 0.05901289 RMS(Int)= 0.02240747 Iteration 2 RMS(Cart)= 0.01884992 RMS(Int)= 0.00794307 Iteration 3 RMS(Cart)= 0.00086883 RMS(Int)= 0.00788650 Iteration 4 RMS(Cart)= 0.00001254 RMS(Int)= 0.00788649 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00788649 ClnCor: largest displacement from symmetrization is 4.88D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79967 -0.00207 -0.00922 0.02299 0.01333 2.81300 R2 2.79967 -0.00207 -0.00922 0.02299 0.01333 2.81300 R3 3.02831 0.00136 -0.03432 0.12901 0.09469 3.12300 R4 2.07928 0.00001 -0.00015 0.00336 0.00321 2.08248 R5 2.55879 -0.00021 -0.00228 0.00379 0.00151 2.56030 R6 2.02815 0.00721 0.03045 -0.02757 0.00288 2.03104 R7 2.67375 0.00479 -0.02426 0.12422 0.10040 2.77415 R8 2.02546 0.00709 0.03162 -0.03015 0.00147 2.02693 R9 2.67375 0.00479 -0.02426 0.12422 0.10040 2.77415 R10 3.16969 0.00660 -0.02032 -0.02245 -0.04277 3.12692 R11 2.55879 -0.00021 -0.00228 0.00379 0.00151 2.56030 R12 2.02546 0.00709 0.03162 -0.03015 0.00147 2.02693 R13 2.02815 0.00721 0.03045 -0.02757 0.00288 2.03104 R14 2.27346 0.01028 0.00135 0.01431 0.01566 2.28912 R15 2.27346 0.01028 0.00135 0.01431 0.01566 2.28912 A1 2.02041 0.00238 0.00802 -0.00090 0.00717 2.02758 A2 1.93655 -0.00085 -0.01784 0.01947 0.00175 1.93830 A3 1.90554 0.00010 0.00889 -0.01491 -0.00549 1.90005 A4 1.93655 -0.00085 -0.01784 0.01947 0.00175 1.93830 A5 1.90554 0.00010 0.00889 -0.01491 -0.00549 1.90005 A6 1.73772 -0.00142 0.01023 -0.01129 -0.00149 1.73623 A7 2.12374 -0.00040 -0.00369 0.00792 0.00326 2.12700 A8 2.03509 0.00201 0.01806 -0.01117 0.00667 2.04176 A9 2.12393 -0.00158 -0.01416 0.00456 -0.00985 2.11408 A10 2.07417 0.00093 -0.01694 0.04913 0.03237 2.10654 A11 2.12289 -0.00065 0.02494 -0.05205 -0.02748 2.09540 A12 2.08556 -0.00026 -0.00776 0.00383 -0.00432 2.08123 A13 2.14970 -0.00342 0.03342 -0.11263 -0.07844 2.07126 A14 2.06658 0.00171 -0.01686 0.05610 0.03873 2.10531 A15 2.06658 0.00171 -0.01686 0.05610 0.03873 2.10531 A16 2.07417 0.00093 -0.01694 0.04913 0.03237 2.10654 A17 2.08556 -0.00026 -0.00776 0.00383 -0.00432 2.08123 A18 2.12289 -0.00065 0.02494 -0.05205 -0.02748 2.09540 A19 2.12374 -0.00040 -0.00369 0.00792 0.00326 2.12700 A20 2.03509 0.00201 0.01806 -0.01117 0.00667 2.04176 A21 2.12393 -0.00158 -0.01416 0.00456 -0.00985 2.11408 A22 2.00481 -0.00123 -0.00993 0.09167 0.04310 2.04791 A23 2.00481 -0.00123 -0.00993 0.09167 0.04310 2.04791 A24 2.18823 0.01352 0.06373 -0.03376 -0.00905 2.17918 D1 -0.00706 0.00178 0.00543 0.03240 0.03812 0.03106 D2 -3.11763 0.00089 -0.00665 -0.01487 -0.02100 -3.13863 D3 2.21988 0.00185 -0.02811 0.07650 0.04839 2.26827 D4 -0.89069 0.00096 -0.04020 0.02923 -0.01073 -0.90142 D5 -2.16510 -0.00020 -0.02054 0.06505 0.04463 -2.12047 D6 1.00751 -0.00109 -0.03263 0.01778 -0.01449 0.99302 D7 0.00706 -0.00178 -0.00543 -0.03240 -0.03812 -0.03106 D8 3.11763 -0.00089 0.00665 0.01487 0.02100 3.13863 D9 -2.21988 -0.00185 0.02811 -0.07650 -0.04839 -2.26827 D10 0.89069 -0.00096 0.04020 -0.02923 0.01073 0.90142 D11 2.16510 0.00020 0.02054 -0.06505 -0.04463 2.12047 D12 -1.00751 0.00109 0.03263 -0.01778 0.01449 -0.99302 D13 0.63859 -0.01504 -0.09866 -0.17890 -0.27522 0.36337 D14 -2.91046 0.01322 0.11546 0.14802 0.26257 -2.64788 D15 2.91046 -0.01322 -0.11546 -0.14802 -0.26257 2.64788 D16 -0.63859 0.01504 0.09866 0.17890 0.27522 -0.36337 D17 -1.36707 -0.01413 -0.10706 -0.16346 -0.26890 -1.63597 D18 1.36707 0.01413 0.10706 0.16346 0.26890 1.63597 D19 -0.01122 -0.00090 0.00175 -0.01179 -0.00918 -0.02039 D20 -3.11645 -0.00122 -0.00876 -0.04115 -0.04892 3.11782 D21 3.09778 0.00010 0.01459 0.03761 0.05268 -3.13273 D22 -0.00745 -0.00022 0.00409 0.00825 0.01293 0.00548 D23 0.03146 -0.00021 -0.00930 -0.01469 -0.02366 0.00779 D24 -3.08252 -0.00036 0.00072 0.00290 0.00320 -3.07932 D25 3.13748 0.00009 0.00128 0.01281 0.01526 -3.13044 D26 0.02350 -0.00006 0.01131 0.03040 0.04212 0.06563 D27 -0.03146 0.00021 0.00930 0.01469 0.02366 -0.00779 D28 -3.13748 -0.00009 -0.00128 -0.01281 -0.01526 3.13044 D29 3.08252 0.00036 -0.00072 -0.00290 -0.00320 3.07932 D30 -0.02350 0.00006 -0.01131 -0.03040 -0.04212 -0.06563 D31 0.01122 0.00090 -0.00175 0.01179 0.00918 0.02039 D32 -3.09778 -0.00010 -0.01459 -0.03761 -0.05268 3.13273 D33 3.11645 0.00122 0.00876 0.04115 0.04892 -3.11782 D34 0.00745 0.00022 -0.00409 -0.00825 -0.01293 -0.00548 Item Value Threshold Converged? Maximum Force 0.015037 0.000450 NO RMS Force 0.005194 0.000300 NO Maximum Displacement 0.248819 0.001800 NO RMS Displacement 0.067576 0.001200 NO Predicted change in Energy=-1.598520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019921 0.001523 -0.012245 2 6 0 -0.007703 0.036695 1.475862 3 6 0 1.148744 0.059308 2.181369 4 6 0 2.446028 0.024064 1.495162 5 6 0 2.465771 -0.026176 0.028140 6 6 0 1.310158 -0.048844 -0.678731 7 1 0 1.316503 -0.077468 -1.753109 8 1 0 3.408614 -0.041776 -0.483025 9 17 0 3.855574 -0.036867 2.359733 10 1 0 1.123686 0.106532 3.252644 11 1 0 -0.961184 0.070370 1.970722 12 7 0 -1.009227 -1.199176 -0.569688 13 8 0 -1.859586 -1.615081 0.186144 14 8 0 -0.739656 -1.687772 -1.644849 15 1 0 -0.572180 0.879337 -0.384885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488573 0.000000 3 C 2.486174 1.354851 0.000000 4 C 2.890275 2.453839 1.468015 0.000000 5 C 2.486174 2.866692 2.525522 1.468015 0.000000 6 C 1.488573 2.527122 2.866692 2.453839 1.354851 7 H 2.196104 3.491820 3.940427 3.440552 2.120446 8 H 3.460977 3.938860 3.495172 2.200939 1.072607 9 Cl 4.543920 3.963780 2.714405 1.654695 2.714405 10 H 3.460977 2.107574 1.072607 2.200939 3.495172 11 H 2.196104 1.074778 2.120446 3.440552 3.940427 12 N 1.652618 2.591274 3.716038 4.206983 3.716038 13 O 2.457058 2.796642 3.979265 4.789430 4.610672 14 O 2.457058 3.639833 4.610672 4.789430 3.979265 15 H 1.102002 2.119212 3.196825 3.657274 3.196825 6 7 8 9 10 6 C 0.000000 7 H 1.074778 0.000000 8 H 2.107574 2.447716 0.000000 9 Cl 3.963780 4.833631 2.877685 0.000000 10 H 3.938860 5.012842 4.381565 2.877685 0.000000 11 H 3.491820 4.367680 5.012842 4.833631 2.447716 12 N 2.591274 2.840376 4.567757 5.796444 4.567757 13 O 3.639833 4.026474 5.538683 6.314927 4.611646 14 O 2.796642 2.613922 4.611646 6.314927 5.538683 15 H 2.119212 2.520840 4.087151 5.289363 4.087151 11 12 13 14 15 11 H 0.000000 12 N 2.840376 0.000000 13 O 2.613922 1.211349 0.000000 14 O 4.026474 1.211349 2.147571 0.000000 15 H 2.520840 2.131989 2.864543 2.864543 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445629 1.270321 -0.000000 2 6 0 0.424871 0.483662 1.263561 3 6 0 0.424871 -0.871189 1.262761 4 6 0 0.419854 -1.619839 0.000000 5 6 0 0.424871 -0.871189 -1.262761 6 6 0 0.424871 0.483662 -1.263561 7 1 0 0.436680 1.038724 -2.183840 8 1 0 0.431701 -1.408977 -2.190783 9 17 0 0.331249 -3.272160 0.000000 10 1 0 0.431701 -1.408977 2.190783 11 1 0 0.436680 1.038724 2.183840 12 7 0 -0.736616 2.425070 -0.000000 13 8 0 -1.183527 2.763629 1.073785 14 8 0 -1.183527 2.763629 -1.073785 15 1 0 1.334952 1.921100 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0452050 0.5893881 0.5280735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.1351429319 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.23D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999956 -0.000000 0.000000 0.009398 Ang= 1.08 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999949 -0.000000 -0.000000 -0.010053 Ang= -1.15 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") (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -896.771298544 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0033 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 0.001734077 -0.001408971 0.001116589 2 6 0.006827570 -0.001822999 -0.014297036 3 6 0.021529688 0.002088796 -0.014531036 4 6 -0.044274555 -0.005518262 -0.026861532 5 6 -0.003027885 0.003682760 0.025618562 6 6 -0.009663584 -0.000752605 0.012664635 7 1 0.001478370 -0.002439162 -0.005922124 8 1 0.007155344 -0.000301586 -0.001311141 9 17 0.007867459 0.001169977 0.004765696 10 1 0.002087026 0.000027384 0.006975140 11 1 -0.004677929 -0.002039574 0.004142916 12 7 0.001372081 -0.034209204 0.002197362 13 8 0.005116087 0.020849354 0.003664257 14 8 0.006327858 0.020770701 0.001683112 15 1 0.000148392 -0.000096608 0.000094600 ------------------------------------------------------------------- Cartesian Forces: Max 0.044274555 RMS 0.012462622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028376134 RMS 0.007588824 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 DE= -3.83D-04 DEPred=-1.60D-02 R= 2.39D-02 Trust test= 2.39D-02 RLast= 4.99D-01 DXMaxT set to 5.34D-01 ITU= -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01599 0.01811 0.01955 0.02010 Eigenvalues --- 0.02103 0.02171 0.02313 0.02315 0.04192 Eigenvalues --- 0.04701 0.07139 0.07195 0.15545 0.15871 Eigenvalues --- 0.15991 0.16000 0.18167 0.19975 0.20460 Eigenvalues --- 0.21139 0.21997 0.24960 0.25000 0.28651 Eigenvalues --- 0.30196 0.30199 0.30247 0.32215 0.34289 Eigenvalues --- 0.35414 0.39956 0.40264 0.41561 0.50728 Eigenvalues --- 0.54013 0.66984 1.10800 1.12058 RFO step: Lambda=-4.63564737D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.50351. Iteration 1 RMS(Cart)= 0.04427327 RMS(Int)= 0.00360916 Iteration 2 RMS(Cart)= 0.00331009 RMS(Int)= 0.00216020 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00216016 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00216016 ClnCor: largest displacement from symmetrization is 2.79D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81300 -0.01150 -0.01574 -0.00793 -0.02355 2.78944 R2 2.81300 -0.01150 -0.01574 -0.00793 -0.02355 2.78944 R3 3.12300 -0.01560 -0.08128 0.01073 -0.07055 3.05245 R4 2.08248 -0.00018 -0.00177 0.00106 -0.00070 2.08178 R5 2.56030 -0.00508 -0.00300 0.00109 -0.00191 2.55839 R6 2.03104 0.00599 0.02836 -0.01765 0.01071 2.04175 R7 2.77415 -0.02838 -0.07430 -0.01039 -0.08481 2.68934 R8 2.02693 0.00692 0.03022 -0.01830 0.01191 2.03885 R9 2.77415 -0.02838 -0.07430 -0.01039 -0.08481 2.68934 R10 3.12692 0.00915 0.00164 0.04390 0.04554 3.17246 R11 2.56030 -0.00508 -0.00300 0.00109 -0.00191 2.55839 R12 2.02693 0.00692 0.03022 -0.01830 0.01191 2.03885 R13 2.03104 0.00599 0.02836 -0.01765 0.01071 2.04175 R14 2.28912 -0.00846 -0.00656 -0.00295 -0.00951 2.27961 R15 2.28912 -0.00846 -0.00656 -0.00295 -0.00951 2.27961 A1 2.02758 0.00138 0.00424 0.00048 0.00580 2.03338 A2 1.93830 -0.00131 -0.01834 0.01096 -0.00737 1.93093 A3 1.90005 0.00033 0.01147 -0.00354 0.00799 1.90804 A4 1.93830 -0.00131 -0.01834 0.01096 -0.00737 1.93093 A5 1.90005 0.00033 0.01147 -0.00354 0.00799 1.90804 A6 1.73623 0.00053 0.01077 -0.01903 -0.00854 1.72769 A7 2.12700 -0.00336 -0.00525 -0.00427 -0.00950 2.11750 A8 2.04176 0.00317 0.01432 -0.00396 0.01011 2.05187 A9 2.11408 0.00019 -0.00891 0.00881 -0.00034 2.11374 A10 2.10654 -0.00365 -0.03288 0.00925 -0.02386 2.08268 A11 2.09540 0.00410 0.03826 -0.01560 0.02248 2.11789 A12 2.08123 -0.00045 -0.00542 0.00643 0.00087 2.08210 A13 2.07126 0.01259 0.07222 -0.01082 0.05993 2.13118 A14 2.10531 -0.00626 -0.03600 0.00752 -0.02962 2.07569 A15 2.10531 -0.00626 -0.03600 0.00752 -0.02962 2.07569 A16 2.10654 -0.00365 -0.03288 0.00925 -0.02386 2.08268 A17 2.08123 -0.00045 -0.00542 0.00643 0.00087 2.08210 A18 2.09540 0.00410 0.03826 -0.01560 0.02248 2.11789 A19 2.12700 -0.00336 -0.00525 -0.00427 -0.00950 2.11750 A20 2.04176 0.00317 0.01432 -0.00396 0.01011 2.05187 A21 2.11408 0.00019 -0.00891 0.00881 -0.00034 2.11374 A22 2.04791 -0.01308 -0.03143 0.00427 -0.03758 2.01033 A23 2.04791 -0.01308 -0.03143 0.00427 -0.03758 2.01033 A24 2.17918 0.02728 0.06695 0.01725 0.07364 2.25282 D1 0.03106 0.00155 -0.01387 0.00326 -0.01031 0.02075 D2 -3.13863 0.00182 0.00406 0.02639 0.03084 -3.10779 D3 2.26827 -0.00031 -0.05189 0.02939 -0.02249 2.24579 D4 -0.90142 -0.00004 -0.03395 0.05253 0.01867 -0.88275 D5 -2.12047 -0.00015 -0.04258 0.01050 -0.03203 -2.15250 D6 0.99302 0.00011 -0.02465 0.03364 0.00912 1.00214 D7 -0.03106 -0.00155 0.01387 -0.00326 0.01031 -0.02075 D8 3.13863 -0.00182 -0.00406 -0.02639 -0.03084 3.10779 D9 -2.26827 0.00031 0.05189 -0.02939 0.02249 -2.24579 D10 0.90142 0.00004 0.03395 -0.05253 -0.01867 0.88275 D11 2.12047 0.00015 0.04258 -0.01050 0.03203 2.15250 D12 -0.99302 -0.00011 0.02465 -0.03364 -0.00912 -1.00214 D13 0.36337 0.00566 0.04199 0.09325 0.13509 0.49845 D14 -2.64788 -0.00534 -0.01918 -0.11238 -0.13071 -2.77859 D15 2.64788 0.00534 0.01918 0.11238 0.13071 2.77859 D16 -0.36337 -0.00566 -0.04199 -0.09325 -0.13509 -0.49845 D17 -1.63597 0.00550 0.03058 0.10281 0.13290 -1.50307 D18 1.63597 -0.00550 -0.03058 -0.10281 -0.13290 1.50307 D19 -0.02039 -0.00107 0.00633 -0.02386 -0.01678 -0.03717 D20 3.11782 -0.00037 0.01606 0.00469 0.02124 3.13906 D21 -3.13273 -0.00139 -0.01224 -0.04773 -0.05955 3.09091 D22 0.00548 -0.00069 -0.00251 -0.01918 -0.02153 -0.01605 D23 0.00779 0.00060 0.00281 0.04335 0.04647 0.05426 D24 -3.07932 -0.00074 -0.00090 -0.04510 -0.04611 -3.12543 D25 -3.13044 -0.00010 -0.00643 0.01507 0.00919 -3.12125 D26 0.06563 -0.00144 -0.01014 -0.07337 -0.08339 -0.01776 D27 -0.00779 -0.00060 -0.00281 -0.04335 -0.04647 -0.05426 D28 3.13044 0.00010 0.00643 -0.01507 -0.00919 3.12125 D29 3.07932 0.00074 0.00090 0.04510 0.04611 3.12543 D30 -0.06563 0.00144 0.01014 0.07337 0.08339 0.01776 D31 0.02039 0.00107 -0.00633 0.02386 0.01678 0.03717 D32 3.13273 0.00139 0.01224 0.04773 0.05955 -3.09091 D33 -3.11782 0.00037 -0.01606 -0.00469 -0.02124 -3.13906 D34 -0.00548 0.00069 0.00251 0.01918 0.02153 0.01605 Item Value Threshold Converged? Maximum Force 0.028376 0.000450 NO RMS Force 0.007589 0.000300 NO Maximum Displacement 0.176928 0.001800 NO RMS Displacement 0.046325 0.001200 NO Predicted change in Energy=-8.371466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013595 -0.019118 -0.007557 2 6 0 -0.005529 0.028024 1.467777 3 6 0 1.154770 0.059787 2.164616 4 6 0 2.391336 0.001405 1.462609 5 6 0 2.453638 -0.024519 0.041074 6 6 0 1.303654 -0.056951 -0.672628 7 1 0 1.317560 -0.124046 -1.750899 8 1 0 3.416630 -0.049820 -0.444783 9 17 0 3.823697 0.017796 2.338064 10 1 0 1.161064 0.096582 3.242881 11 1 0 -0.960382 0.023809 1.973347 12 7 0 -0.951600 -1.224416 -0.533438 13 8 0 -1.863847 -1.521454 0.197845 14 8 0 -0.727889 -1.595186 -1.659352 15 1 0 -0.593885 0.832776 -0.396313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476108 0.000000 3 C 2.467719 1.353841 0.000000 4 C 2.818776 2.397017 1.423136 0.000000 5 C 2.467719 2.843544 2.490702 1.423136 0.000000 6 C 1.476108 2.510480 2.843544 2.397017 1.353841 7 H 2.195957 3.483326 3.923207 3.390482 2.124087 8 H 3.458115 3.921111 3.454994 2.166101 1.078911 9 Cl 4.497567 3.926891 2.674886 1.678794 2.674886 10 H 3.458115 2.125237 1.078911 2.166101 3.454994 11 H 2.195957 1.080447 2.124087 3.390482 3.923207 12 N 1.615285 2.543328 3.655881 4.081918 3.655881 13 O 2.392203 2.732573 3.934534 4.693112 4.572316 14 O 2.392203 3.596603 4.572316 4.693112 3.934534 15 H 1.101631 2.113911 3.195882 3.613628 3.195882 6 7 8 9 10 6 C 0.000000 7 H 1.080447 0.000000 8 H 2.125237 2.473368 0.000000 9 Cl 3.926891 4.797965 2.813274 0.000000 10 H 3.921111 5.001101 4.325260 2.813274 0.000000 11 H 3.483326 4.368168 5.001101 4.797965 2.473368 12 N 2.543328 2.800377 4.524264 5.708947 4.524264 13 O 3.596603 3.983930 5.519249 6.268810 4.586979 14 O 2.732573 2.521209 4.586979 6.268810 5.519249 15 H 2.113911 2.530619 4.106770 5.258901 4.106770 11 12 13 14 15 11 H 0.000000 12 N 2.800377 0.000000 13 O 2.521209 1.206317 0.000000 14 O 3.983930 1.206317 2.178307 0.000000 15 H 2.530619 2.092559 2.740115 2.740115 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412082 1.254013 -0.000000 2 6 0 0.398313 0.477432 1.255240 3 6 0 0.398313 -0.876374 1.245351 4 6 0 0.365744 -1.564382 0.000000 5 6 0 0.398313 -0.876374 -1.245351 6 6 0 0.398313 0.477432 -1.255240 7 1 0 0.375713 1.028887 -2.184084 8 1 0 0.390588 -1.444343 -2.162630 9 17 0 0.342317 -3.243013 0.000000 10 1 0 0.390588 -1.444343 2.162630 11 1 0 0.375713 1.028887 2.184084 12 7 0 -0.768076 2.356907 -0.000000 13 8 0 -1.092668 2.761364 1.089153 14 8 0 -1.092668 2.761364 -1.089153 15 1 0 1.280780 1.931475 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1535021 0.6047888 0.5379673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.1109965097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.10D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003036 Ang= 0.35 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') (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) = -896.778848051 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.004660406 -0.002397890 0.002945744 2 6 0.001136350 -0.001940078 -0.002922930 3 6 0.001257635 -0.001613526 -0.001918433 4 6 -0.005165497 0.006801933 -0.003429526 5 6 -0.001189272 -0.001454704 0.002082058 6 6 -0.002149344 -0.001726813 0.002448907 7 1 0.000450398 -0.000211085 -0.001821558 8 1 0.001964345 0.000172305 -0.000919702 9 17 0.003283405 -0.001728576 0.002076926 10 1 0.000084203 0.000294340 0.002154174 11 1 -0.001421801 -0.000089566 0.001239333 12 7 -0.012147721 0.007839403 -0.007741404 13 8 0.006144116 -0.002245179 0.000353641 14 8 0.003037555 -0.002043541 0.005432610 15 1 0.000055222 0.000342978 0.000020160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012147721 RMS 0.003506733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879081 RMS 0.001520684 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 DE= -7.55D-03 DEPred=-8.37D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 8.9871D-01 1.2864D+00 Trust test= 9.02D-01 RLast= 4.29D-01 DXMaxT set to 8.99D-01 ITU= 1 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01555 0.01859 0.02010 0.02019 Eigenvalues --- 0.02174 0.02278 0.02313 0.02435 0.04699 Eigenvalues --- 0.06277 0.07278 0.07771 0.15540 0.15807 Eigenvalues --- 0.15989 0.15998 0.18166 0.19336 0.19990 Eigenvalues --- 0.20478 0.21985 0.24983 0.25000 0.27682 Eigenvalues --- 0.30194 0.30199 0.30247 0.31093 0.34266 Eigenvalues --- 0.34860 0.38292 0.39986 0.41571 0.50653 Eigenvalues --- 0.53669 0.64295 1.10800 1.11548 RFO step: Lambda=-1.48734631D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.12313. Iteration 1 RMS(Cart)= 0.02133012 RMS(Int)= 0.00037567 Iteration 2 RMS(Cart)= 0.00047149 RMS(Int)= 0.00018549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018549 ClnCor: largest displacement from symmetrization is 4.04D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78944 -0.00130 0.00290 -0.00845 -0.00563 2.78382 R2 2.78944 -0.00130 0.00290 -0.00845 -0.00563 2.78382 R3 3.05245 -0.00029 0.00869 -0.00182 0.00687 3.05931 R4 2.08178 0.00023 0.00009 0.00168 0.00177 2.08355 R5 2.55839 0.00014 0.00023 0.00144 0.00167 2.56006 R6 2.04175 0.00184 -0.00132 0.00386 0.00254 2.04429 R7 2.68934 -0.00146 0.01044 -0.01767 -0.00714 2.68219 R8 2.03885 0.00216 -0.00147 0.00468 0.00321 2.04206 R9 2.68934 -0.00146 0.01044 -0.01767 -0.00714 2.68219 R10 3.17246 0.00387 -0.00561 0.02172 0.01612 3.18858 R11 2.55839 0.00014 0.00023 0.00144 0.00167 2.56006 R12 2.03885 0.00216 -0.00147 0.00468 0.00321 2.04206 R13 2.04175 0.00184 -0.00132 0.00386 0.00254 2.04429 R14 2.27961 -0.00388 0.00117 -0.00518 -0.00401 2.27560 R15 2.27961 -0.00388 0.00117 -0.00518 -0.00401 2.27560 A1 2.03338 0.00009 -0.00071 0.00359 0.00261 2.03599 A2 1.93093 0.00016 0.00091 0.00347 0.00448 1.93541 A3 1.90804 0.00009 -0.00098 -0.00295 -0.00388 1.90416 A4 1.93093 0.00016 0.00091 0.00347 0.00448 1.93541 A5 1.90804 0.00009 -0.00098 -0.00295 -0.00388 1.90416 A6 1.72769 -0.00071 0.00105 -0.00649 -0.00547 1.72222 A7 2.11750 0.00002 0.00117 -0.00323 -0.00231 2.11519 A8 2.05187 0.00042 -0.00124 0.00568 0.00452 2.05639 A9 2.11374 -0.00044 0.00004 -0.00228 -0.00215 2.11159 A10 2.08268 -0.00037 0.00294 -0.00444 -0.00156 2.08113 A11 2.11789 0.00026 -0.00277 0.00212 -0.00061 2.11728 A12 2.08210 0.00013 -0.00011 0.00250 0.00244 2.08454 A13 2.13118 0.00065 -0.00738 0.01272 0.00461 2.13580 A14 2.07569 -0.00029 0.00365 -0.00526 -0.00236 2.07333 A15 2.07569 -0.00029 0.00365 -0.00526 -0.00236 2.07333 A16 2.08268 -0.00037 0.00294 -0.00444 -0.00156 2.08113 A17 2.08210 0.00013 -0.00011 0.00250 0.00244 2.08454 A18 2.11789 0.00026 -0.00277 0.00212 -0.00061 2.11728 A19 2.11750 0.00002 0.00117 -0.00323 -0.00231 2.11519 A20 2.05187 0.00042 -0.00124 0.00568 0.00452 2.05639 A21 2.11374 -0.00044 0.00004 -0.00228 -0.00215 2.11159 A22 2.01033 0.00004 0.00463 -0.00353 0.00144 2.01177 A23 2.01033 0.00004 0.00463 -0.00353 0.00144 2.01177 A24 2.25282 0.00095 -0.00907 0.01405 0.00533 2.25815 D1 0.02075 0.00086 0.00127 0.04338 0.04457 0.06532 D2 -3.10779 0.00035 -0.00380 0.02866 0.02471 -3.08308 D3 2.24579 0.00131 0.00277 0.05453 0.05733 2.30312 D4 -0.88275 0.00081 -0.00230 0.03982 0.03747 -0.84529 D5 -2.15250 0.00060 0.00394 0.04711 0.05111 -2.10139 D6 1.00214 0.00010 -0.00112 0.03239 0.03125 1.03339 D7 -0.02075 -0.00086 -0.00127 -0.04338 -0.04457 -0.06532 D8 3.10779 -0.00035 0.00380 -0.02866 -0.02471 3.08308 D9 -2.24579 -0.00131 -0.00277 -0.05453 -0.05733 -2.30312 D10 0.88275 -0.00081 0.00230 -0.03982 -0.03747 0.84529 D11 2.15250 -0.00060 -0.00394 -0.04711 -0.05111 2.10139 D12 -1.00214 -0.00010 0.00112 -0.03239 -0.03125 -1.03339 D13 0.49845 -0.00377 -0.01663 -0.03012 -0.04670 0.45175 D14 -2.77859 0.00338 0.01609 0.01959 0.03573 -2.74286 D15 2.77859 -0.00338 -0.01609 -0.01959 -0.03573 2.74286 D16 -0.49845 0.00377 0.01663 0.03012 0.04670 -0.45175 D17 -1.50307 -0.00358 -0.01636 -0.02486 -0.04121 -1.54429 D18 1.50307 0.00358 0.01636 0.02486 0.04121 1.54429 D19 -0.03717 0.00019 0.00207 -0.00373 -0.00178 -0.03895 D20 3.13906 -0.00020 -0.00262 -0.00991 -0.01261 3.12645 D21 3.09091 0.00072 0.00733 0.01156 0.01876 3.10967 D22 -0.01605 0.00033 0.00265 0.00538 0.00793 -0.00811 D23 0.05426 -0.00129 -0.00572 -0.03880 -0.04458 0.00968 D24 -3.12543 0.00104 0.00568 0.02907 0.03478 -3.09066 D25 -3.12125 -0.00090 -0.00113 -0.03275 -0.03402 3.12792 D26 -0.01776 0.00142 0.01027 0.03512 0.04534 0.02758 D27 -0.05426 0.00129 0.00572 0.03880 0.04458 -0.00968 D28 3.12125 0.00090 0.00113 0.03275 0.03402 -3.12792 D29 3.12543 -0.00104 -0.00568 -0.02907 -0.03478 3.09066 D30 0.01776 -0.00142 -0.01027 -0.03512 -0.04534 -0.02758 D31 0.03717 -0.00019 -0.00207 0.00373 0.00178 0.03895 D32 -3.09091 -0.00072 -0.00733 -0.01156 -0.01876 -3.10967 D33 -3.13906 0.00020 0.00262 0.00991 0.01261 -3.12645 D34 0.01605 -0.00033 -0.00265 -0.00538 -0.00793 0.00811 Item Value Threshold Converged? Maximum Force 0.003879 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.077159 0.001800 NO RMS Displacement 0.021311 0.001200 NO Predicted change in Energy=-9.862887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008829 -0.026204 -0.004360 2 6 0 -0.003029 0.005340 1.468422 3 6 0 1.157879 0.061547 2.164422 4 6 0 2.390065 0.042236 1.460211 5 6 0 2.454946 -0.022642 0.043824 6 6 0 1.304567 -0.079532 -0.669389 7 1 0 1.321440 -0.159248 -1.748109 8 1 0 3.419349 -0.047660 -0.443020 9 17 0 3.829390 0.037477 2.340765 10 1 0 1.163948 0.098732 3.244374 11 1 0 -0.957374 -0.011336 1.977563 12 7 0 -0.981631 -1.198260 -0.552845 13 8 0 -1.875666 -1.513631 0.189674 14 8 0 -0.740269 -1.587327 -1.666605 15 1 0 -0.569165 0.845177 -0.381685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473132 0.000000 3 C 2.464249 1.354726 0.000000 4 C 2.811467 2.393393 1.419356 0.000000 5 C 2.464249 2.841110 2.487249 1.419356 0.000000 6 C 1.473132 2.507439 2.841110 2.393393 1.354726 7 H 2.197266 3.482439 3.922168 3.387606 2.124741 8 H 3.456196 3.920344 3.453249 2.165593 1.080609 9 Cl 4.498399 3.930579 2.677433 1.687322 2.677433 10 H 3.456196 2.127102 1.080609 2.165593 3.453249 11 H 2.197266 1.081793 2.124741 3.387606 3.922168 12 N 1.618918 2.547908 3.680782 4.118199 3.680782 13 O 2.394821 2.729329 3.947557 4.715023 4.582414 14 O 2.394821 3.592841 4.582414 4.715023 3.947557 15 H 1.102567 2.109202 3.174810 3.576917 3.174810 6 7 8 9 10 6 C 0.000000 7 H 1.081793 0.000000 8 H 2.127102 2.473244 0.000000 9 Cl 3.930579 4.800772 2.815110 0.000000 10 H 3.920344 5.001625 4.324944 2.815110 0.000000 11 H 3.482439 4.369840 5.001625 4.800772 2.473244 12 N 2.547908 2.795056 4.550228 5.748561 4.550228 13 O 3.592841 3.976285 5.530511 6.291326 4.601104 14 O 2.729329 2.509321 4.601104 6.291326 5.530511 15 H 2.109202 2.539758 4.087685 5.235589 4.087685 11 12 13 14 15 11 H 0.000000 12 N 2.795056 0.000000 13 O 2.509321 1.204197 0.000000 14 O 3.976285 1.204197 2.177230 0.000000 15 H 2.539758 2.091664 2.756333 2.756333 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420511 1.238159 0.000000 2 6 0 0.377318 0.465864 1.253719 3 6 0 0.377318 -0.888824 1.243625 4 6 0 0.371539 -1.572881 -0.000000 5 6 0 0.377318 -0.888824 -1.243625 6 6 0 0.377318 0.465864 -1.253719 7 1 0 0.352045 1.015867 -2.184920 8 1 0 0.359648 -1.457263 -2.162472 9 17 0 0.296308 -3.258525 -0.000000 10 1 0 0.359648 -1.457263 2.162472 11 1 0 0.352045 1.015867 2.184920 12 7 0 -0.704580 2.402233 0.000000 13 8 0 -1.041020 2.791868 1.088615 14 8 0 -1.041020 2.791868 -1.088615 15 1 0 1.319818 1.876046 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1899583 0.6009021 0.5341102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.7220865080 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.06D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 -0.000000 -0.000000 0.008596 Ang= 0.99 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') (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) = -896.779900524 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000991744 -0.002446210 0.000703718 2 6 0.000404255 0.000024875 -0.001223818 3 6 -0.000609659 0.001347535 -0.000343374 4 6 0.000210439 -0.002165968 0.000214706 5 6 -0.000535833 0.001342743 -0.000464074 6 6 -0.000902992 0.000109725 0.000913421 7 1 0.000063824 -0.000805737 -0.000860254 8 1 0.000883588 0.000038639 -0.000336711 9 17 0.000110446 0.000663704 0.000041205 10 1 0.000104959 0.000089178 0.000936283 11 1 -0.000764295 -0.000751987 0.000493652 12 7 -0.002583710 0.001070496 -0.001622830 13 8 0.001757968 0.000242215 -0.000373486 14 8 0.000478252 0.000325278 0.001718744 15 1 0.000391014 0.000915515 0.000202818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583710 RMS 0.000980654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598910 RMS 0.000496208 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -1.05D-03 DEPred=-9.86D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.5114D+00 6.4924D-01 Trust test= 1.07D+00 RLast= 2.16D-01 DXMaxT set to 8.99D-01 ITU= 1 1 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01132 0.01870 0.02008 0.02052 Eigenvalues --- 0.02173 0.02294 0.02313 0.03019 0.04501 Eigenvalues --- 0.06206 0.07282 0.07742 0.15598 0.15767 Eigenvalues --- 0.15995 0.16000 0.18283 0.19200 0.20076 Eigenvalues --- 0.20634 0.21986 0.24980 0.25000 0.27781 Eigenvalues --- 0.30199 0.30210 0.30247 0.32018 0.33545 Eigenvalues --- 0.34542 0.37702 0.39988 0.41570 0.50643 Eigenvalues --- 0.53724 0.63037 1.10800 1.11176 RFO step: Lambda=-3.35824498D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.16204. Iteration 1 RMS(Cart)= 0.02653201 RMS(Int)= 0.00033425 Iteration 2 RMS(Cart)= 0.00041886 RMS(Int)= 0.00009220 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009220 ClnCor: largest displacement from symmetrization is 4.37D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78382 -0.00049 -0.00091 -0.00353 -0.00449 2.77932 R2 2.78382 -0.00049 -0.00091 -0.00353 -0.00449 2.77932 R3 3.05931 -0.00088 0.00111 -0.00122 -0.00011 3.05920 R4 2.08355 0.00046 0.00029 0.00227 0.00255 2.08610 R5 2.56006 0.00011 0.00027 0.00120 0.00147 2.56153 R6 2.04429 0.00092 0.00041 0.00271 0.00312 2.04742 R7 2.68219 0.00058 -0.00116 0.00026 -0.00084 2.68135 R8 2.04206 0.00094 0.00052 0.00273 0.00325 2.04531 R9 2.68219 0.00058 -0.00116 0.00026 -0.00084 2.68135 R10 3.18858 0.00011 0.00261 0.00737 0.00998 3.19856 R11 2.56006 0.00011 0.00027 0.00120 0.00147 2.56153 R12 2.04206 0.00094 0.00052 0.00273 0.00325 2.04531 R13 2.04429 0.00092 0.00041 0.00271 0.00312 2.04742 R14 2.27560 -0.00160 -0.00065 -0.00269 -0.00334 2.27226 R15 2.27560 -0.00160 -0.00065 -0.00269 -0.00334 2.27226 A1 2.03599 0.00041 0.00042 0.00374 0.00393 2.03992 A2 1.93541 0.00005 0.00073 0.00624 0.00693 1.94234 A3 1.90416 -0.00027 -0.00063 -0.00707 -0.00764 1.89651 A4 1.93541 0.00005 0.00073 0.00624 0.00693 1.94234 A5 1.90416 -0.00027 -0.00063 -0.00707 -0.00764 1.89651 A6 1.72222 -0.00007 -0.00089 -0.00407 -0.00494 1.71728 A7 2.11519 0.00004 -0.00037 -0.00207 -0.00260 2.11259 A8 2.05639 0.00003 0.00073 0.00232 0.00308 2.05947 A9 2.11159 -0.00007 -0.00035 -0.00030 -0.00062 2.11097 A10 2.08113 -0.00026 -0.00025 -0.00138 -0.00166 2.07947 A11 2.11728 0.00023 -0.00010 0.00062 0.00053 2.11781 A12 2.08454 0.00002 0.00039 0.00066 0.00106 2.08560 A13 2.13580 0.00001 0.00075 0.00151 0.00206 2.13786 A14 2.07333 0.00001 -0.00038 -0.00010 -0.00073 2.07261 A15 2.07333 0.00001 -0.00038 -0.00010 -0.00073 2.07261 A16 2.08113 -0.00026 -0.00025 -0.00138 -0.00166 2.07947 A17 2.08454 0.00002 0.00039 0.00066 0.00106 2.08560 A18 2.11728 0.00023 -0.00010 0.00062 0.00053 2.11781 A19 2.11519 0.00004 -0.00037 -0.00207 -0.00260 2.11259 A20 2.05639 0.00003 0.00073 0.00232 0.00308 2.05947 A21 2.11159 -0.00007 -0.00035 -0.00030 -0.00062 2.11097 A22 2.01177 -0.00034 0.00023 -0.00128 -0.00136 2.01041 A23 2.01177 -0.00034 0.00023 -0.00128 -0.00136 2.01041 A24 2.25815 0.00073 0.00086 0.00332 0.00386 2.26201 D1 0.06532 0.00022 0.00722 0.02669 0.03391 0.09923 D2 -3.08308 0.00011 0.00400 0.01781 0.02181 -3.06127 D3 2.30312 0.00071 0.00929 0.04473 0.05404 2.35716 D4 -0.84529 0.00059 0.00607 0.03585 0.04194 -0.80335 D5 -2.10139 0.00051 0.00828 0.03936 0.04765 -2.05374 D6 1.03339 0.00040 0.00506 0.03048 0.03555 1.06894 D7 -0.06532 -0.00022 -0.00722 -0.02669 -0.03391 -0.09923 D8 3.08308 -0.00011 -0.00400 -0.01781 -0.02181 3.06127 D9 -2.30312 -0.00071 -0.00929 -0.04473 -0.05404 -2.35716 D10 0.84529 -0.00059 -0.00607 -0.03585 -0.04194 0.80335 D11 2.10139 -0.00051 -0.00828 -0.03936 -0.04765 2.05374 D12 -1.03339 -0.00040 -0.00506 -0.03048 -0.03555 -1.06894 D13 0.45175 -0.00080 -0.00757 -0.01469 -0.02224 0.42951 D14 -2.74286 0.00016 0.00579 -0.00092 0.00490 -2.73797 D15 2.74286 -0.00016 -0.00579 0.00092 -0.00490 2.73797 D16 -0.45175 0.00080 0.00757 0.01469 0.02224 -0.42951 D17 -1.54429 -0.00048 -0.00668 -0.00689 -0.01357 -1.55785 D18 1.54429 0.00048 0.00668 0.00689 0.01357 1.55785 D19 -0.03895 -0.00025 -0.00029 -0.01928 -0.01951 -0.05846 D20 3.12645 -0.00021 -0.00204 -0.01425 -0.01625 3.11020 D21 3.10967 -0.00014 0.00304 -0.01013 -0.00706 3.10261 D22 -0.00811 -0.00010 0.00129 -0.00510 -0.00381 -0.01192 D23 0.00968 0.00030 -0.00722 0.01119 0.00399 0.01367 D24 -3.09066 -0.00045 0.00564 -0.02642 -0.02079 -3.11145 D25 3.12792 0.00027 -0.00551 0.00626 0.00079 3.12871 D26 0.02758 -0.00048 0.00735 -0.03135 -0.02399 0.00359 D27 -0.00968 -0.00030 0.00722 -0.01119 -0.00399 -0.01367 D28 -3.12792 -0.00027 0.00551 -0.00626 -0.00079 -3.12871 D29 3.09066 0.00045 -0.00564 0.02642 0.02079 3.11145 D30 -0.02758 0.00048 -0.00735 0.03135 0.02399 -0.00359 D31 0.03895 0.00025 0.00029 0.01928 0.01951 0.05846 D32 -3.10967 0.00014 -0.00304 0.01013 0.00706 -3.10261 D33 -3.12645 0.00021 0.00204 0.01425 0.01625 -3.11020 D34 0.00811 0.00010 -0.00129 0.00510 0.00381 0.01192 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.119984 0.001800 NO RMS Displacement 0.026525 0.001200 NO Predicted change in Energy=-1.920559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001905 -0.041992 0.000502 2 6 0 0.000652 -0.020281 1.471094 3 6 0 1.161251 0.058026 2.166991 4 6 0 2.392182 0.047377 1.461301 5 6 0 2.458644 -0.026184 0.045861 6 6 0 1.307718 -0.105118 -0.665849 7 1 0 1.325279 -0.198670 -1.745106 8 1 0 3.424583 -0.043208 -0.442103 9 17 0 3.836324 0.100970 2.342486 10 1 0 1.167307 0.103306 3.248355 11 1 0 -0.954345 -0.050706 1.981890 12 7 0 -1.006310 -1.176799 -0.568791 13 8 0 -1.899444 -1.488664 0.173426 14 8 0 -0.764681 -1.562318 -1.681817 15 1 0 -0.541634 0.848929 -0.364994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470755 0.000000 3 C 2.461019 1.355505 0.000000 4 C 2.805989 2.392506 1.418908 0.000000 5 C 2.461019 2.841311 2.487873 1.418908 0.000000 6 C 1.470755 2.506420 2.841311 2.392506 1.355505 7 H 2.198435 3.482873 3.923940 3.388196 2.126460 8 H 3.454956 3.922263 3.455473 2.167258 1.082329 9 Cl 4.498592 3.935276 2.681167 1.692603 2.681167 10 H 3.454956 2.129557 1.082329 2.167258 3.455473 11 H 2.198435 1.083447 2.126460 3.388196 3.923940 12 N 1.618860 2.551988 3.702380 4.143625 3.702380 13 O 2.392366 2.729553 3.966662 4.736676 4.598702 14 O 2.392366 3.592279 4.598702 4.736676 3.966662 15 H 1.103918 2.102575 3.152189 3.547551 3.152189 6 7 8 9 10 6 C 0.000000 7 H 1.083447 0.000000 8 H 2.129557 2.475694 0.000000 9 Cl 3.935276 4.806614 2.818555 0.000000 10 H 3.922263 5.005078 4.328538 2.818555 0.000000 11 H 3.482873 4.371393 5.005078 4.806614 2.475694 12 N 2.551988 2.788684 4.575357 5.793041 4.575357 13 O 3.592279 3.967832 5.550990 6.334887 4.625421 14 O 2.729553 2.496293 4.625421 6.334887 5.550990 15 H 2.102575 2.547065 4.066046 5.201577 4.066046 11 12 13 14 15 11 H 0.000000 12 N 2.788684 0.000000 13 O 2.496293 1.202429 0.000000 14 O 3.967832 1.202429 2.176015 0.000000 15 H 2.547065 2.088308 2.756427 2.756427 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409946 1.220411 0.000000 2 6 0 0.344603 0.453394 1.253210 3 6 0 0.344603 -0.902079 1.243937 4 6 0 0.336451 -1.584616 0.000000 5 6 0 0.344603 -0.902079 -1.243937 6 6 0 0.344603 0.453394 -1.253210 7 1 0 0.314496 1.004230 -2.185697 8 1 0 0.325669 -1.471347 -2.164269 9 17 0 0.291803 -3.276629 0.000000 10 1 0 0.325669 -1.471347 2.164269 11 1 0 0.314496 1.004230 2.185697 12 7 0 -0.656631 2.438246 -0.000000 13 8 0 -0.983193 2.832496 1.088007 14 8 0 -0.983193 2.832496 -1.088007 15 1 0 1.337665 1.818719 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2592841 0.5955230 0.5280260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.1893296166 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.05D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 0.000000 -0.000000 0.006310 Ang= 0.72 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') (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) = -896.780110488 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.001351014 -0.002696652 -0.000719291 2 6 -0.000080921 0.000623478 0.000494500 3 6 -0.000639514 0.000018139 0.000397885 4 6 0.002460185 0.001120041 0.001460310 5 6 0.000062766 -0.000027444 -0.000750285 6 6 0.000424825 0.000590651 -0.000332353 7 1 -0.000217081 -0.000364796 0.000225443 8 1 -0.000192050 -0.000134006 0.000236302 9 17 -0.001977714 -0.000278081 -0.001198632 10 1 0.000117800 -0.000154118 -0.000270278 11 1 0.000088580 -0.000384635 -0.000274288 12 7 0.002253551 0.000239207 0.001368892 13 8 -0.001233482 0.000237483 0.000239847 14 8 -0.000340932 0.000179550 -0.001219397 15 1 0.000625001 0.001031183 0.000341344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696652 RMS 0.000936051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320211 RMS 0.000430947 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 DE= -2.10D-04 DEPred=-1.92D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.5114D+00 4.7514D-01 Trust test= 1.09D+00 RLast= 1.58D-01 DXMaxT set to 8.99D-01 ITU= 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00635 0.01869 0.02008 0.02129 Eigenvalues --- 0.02173 0.02294 0.02313 0.03413 0.04244 Eigenvalues --- 0.06162 0.07275 0.08820 0.15705 0.15837 Eigenvalues --- 0.15993 0.15997 0.18462 0.19337 0.20298 Eigenvalues --- 0.20855 0.21970 0.24997 0.25000 0.27656 Eigenvalues --- 0.30199 0.30214 0.30247 0.32741 0.33901 Eigenvalues --- 0.35310 0.39042 0.39991 0.41567 0.50633 Eigenvalues --- 0.53661 0.66220 1.10800 1.13810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.53293083D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68697 -0.68697 Iteration 1 RMS(Cart)= 0.02214937 RMS(Int)= 0.00017501 Iteration 2 RMS(Cart)= 0.00027290 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005249 ClnCor: largest displacement from symmetrization is 1.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77932 0.00015 -0.00309 0.00101 -0.00210 2.77722 R2 2.77932 0.00015 -0.00309 0.00101 -0.00210 2.77722 R3 3.05920 -0.00102 -0.00008 -0.00619 -0.00627 3.05294 R4 2.08610 0.00041 0.00175 0.00050 0.00226 2.08836 R5 2.56153 -0.00009 0.00101 -0.00090 0.00011 2.56165 R6 2.04742 -0.00020 0.00215 -0.00209 0.00005 2.04747 R7 2.68135 0.00048 -0.00058 0.00109 0.00054 2.68189 R8 2.04531 -0.00028 0.00223 -0.00232 -0.00009 2.04522 R9 2.68135 0.00048 -0.00058 0.00109 0.00054 2.68189 R10 3.19856 -0.00232 0.00686 -0.00298 0.00388 3.20244 R11 2.56153 -0.00009 0.00101 -0.00090 0.00011 2.56165 R12 2.04531 -0.00028 0.00223 -0.00232 -0.00009 2.04522 R13 2.04742 -0.00020 0.00215 -0.00209 0.00005 2.04747 R14 2.27226 0.00100 -0.00230 0.00173 -0.00056 2.27170 R15 2.27226 0.00100 -0.00230 0.00173 -0.00056 2.27170 A1 2.03992 0.00013 0.00270 -0.00029 0.00215 2.04207 A2 1.94234 0.00009 0.00476 0.00211 0.00680 1.94913 A3 1.89651 -0.00030 -0.00525 -0.00325 -0.00847 1.88805 A4 1.94234 0.00009 0.00476 0.00211 0.00680 1.94913 A5 1.89651 -0.00030 -0.00525 -0.00325 -0.00847 1.88805 A6 1.71728 0.00027 -0.00339 0.00263 -0.00071 1.71657 A7 2.11259 -0.00001 -0.00179 -0.00011 -0.00201 2.11058 A8 2.05947 -0.00021 0.00212 -0.00243 -0.00028 2.05919 A9 2.11097 0.00022 -0.00043 0.00264 0.00224 2.11321 A10 2.07947 -0.00002 -0.00114 0.00108 -0.00011 2.07936 A11 2.11781 0.00013 0.00036 -0.00013 0.00025 2.11805 A12 2.08560 -0.00011 0.00073 -0.00097 -0.00022 2.08538 A13 2.13786 -0.00007 0.00142 -0.00146 -0.00017 2.13769 A14 2.07261 0.00003 -0.00050 0.00049 -0.00010 2.07250 A15 2.07261 0.00003 -0.00050 0.00049 -0.00010 2.07250 A16 2.07947 -0.00002 -0.00114 0.00108 -0.00011 2.07936 A17 2.08560 -0.00011 0.00073 -0.00097 -0.00022 2.08538 A18 2.11781 0.00013 0.00036 -0.00013 0.00025 2.11805 A19 2.11259 -0.00001 -0.00179 -0.00011 -0.00201 2.11058 A20 2.05947 -0.00021 0.00212 -0.00243 -0.00028 2.05919 A21 2.11097 0.00022 -0.00043 0.00264 0.00224 2.11321 A22 2.01041 0.00006 -0.00094 -0.00012 -0.00115 2.00926 A23 2.01041 0.00006 -0.00094 -0.00012 -0.00115 2.00926 A24 2.26201 -0.00016 0.00265 -0.00042 0.00214 2.26415 D1 0.09923 -0.00007 0.02330 0.00017 0.02348 0.12271 D2 -3.06127 -0.00001 0.01498 0.00606 0.02106 -3.04021 D3 2.35716 0.00028 0.03712 0.00502 0.04217 2.39933 D4 -0.80335 0.00034 0.02881 0.01091 0.03976 -0.76359 D5 -2.05374 0.00048 0.03274 0.00744 0.04017 -2.01357 D6 1.06894 0.00054 0.02442 0.01333 0.03776 1.10669 D7 -0.09923 0.00007 -0.02330 -0.00017 -0.02348 -0.12271 D8 3.06127 0.00001 -0.01498 -0.00606 -0.02106 3.04021 D9 -2.35716 -0.00028 -0.03712 -0.00502 -0.04217 -2.39933 D10 0.80335 -0.00034 -0.02881 -0.01091 -0.03976 0.76359 D11 2.05374 -0.00048 -0.03274 -0.00744 -0.04017 2.01357 D12 -1.06894 -0.00054 -0.02442 -0.01333 -0.03776 -1.10669 D13 0.42951 0.00036 -0.01528 0.01029 -0.00499 0.42453 D14 -2.73797 -0.00071 0.00336 -0.01361 -0.01024 -2.74821 D15 2.73797 0.00071 -0.00336 0.01361 0.01024 2.74821 D16 -0.42951 -0.00036 0.01528 -0.01029 0.00499 -0.42453 D17 -1.55785 0.00054 -0.00932 0.01195 0.00263 -1.55522 D18 1.55785 -0.00054 0.00932 -0.01195 -0.00263 1.55522 D19 -0.05846 0.00013 -0.01340 0.00822 -0.00512 -0.06358 D20 3.11020 0.00013 -0.01117 0.00907 -0.00206 3.10814 D21 3.10261 0.00008 -0.00485 0.00222 -0.00260 3.10001 D22 -0.01192 0.00008 -0.00262 0.00306 0.00046 -0.01147 D23 0.01367 -0.00019 0.00274 -0.01732 -0.01455 -0.00088 D24 -3.11145 0.00014 -0.01428 0.01742 0.00312 -3.10833 D25 3.12871 -0.00019 0.00054 -0.01814 -0.01755 3.11117 D26 0.00359 0.00015 -0.01648 0.01660 0.00013 0.00372 D27 -0.01367 0.00019 -0.00274 0.01732 0.01455 0.00088 D28 -3.12871 0.00019 -0.00054 0.01814 0.01755 -3.11117 D29 3.11145 -0.00014 0.01428 -0.01742 -0.00312 3.10833 D30 -0.00359 -0.00015 0.01648 -0.01660 -0.00013 -0.00372 D31 0.05846 -0.00013 0.01340 -0.00822 0.00512 0.06358 D32 -3.10261 -0.00008 0.00485 -0.00222 0.00260 -3.10001 D33 -3.11020 -0.00013 0.01117 -0.00907 0.00206 -3.10814 D34 0.01192 -0.00008 0.00262 -0.00306 -0.00046 0.01147 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.080029 0.001800 NO RMS Displacement 0.022127 0.001200 NO Predicted change in Energy=-7.793696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003432 -0.058209 0.004410 2 6 0 0.004256 -0.040000 1.473940 3 6 0 1.163932 0.059383 2.168801 4 6 0 2.394518 0.068009 1.461911 5 6 0 2.461524 -0.024840 0.047345 6 6 0 1.311196 -0.124829 -0.662798 7 1 0 1.327039 -0.235858 -1.740452 8 1 0 3.427636 -0.042250 -0.440162 9 17 0 3.840090 0.143320 2.343108 10 1 0 1.170460 0.104257 3.250134 11 1 0 -0.950717 -0.088015 1.983489 12 7 0 -1.020679 -1.163585 -0.578105 13 8 0 -1.921410 -1.463597 0.159320 14 8 0 -0.786358 -1.537270 -1.696395 15 1 0 -0.519298 0.848153 -0.351302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469643 0.000000 3 C 2.458694 1.355565 0.000000 4 C 2.803128 2.392731 1.419193 0.000000 5 C 2.458694 2.841403 2.488255 1.419193 0.000000 6 C 1.469643 2.506180 2.841403 2.392731 1.355565 7 H 2.197280 3.481442 3.923778 3.389244 2.127864 8 H 3.452980 3.922158 3.455629 2.167343 1.082284 9 Cl 4.497784 3.937344 2.683141 1.694656 2.683141 10 H 3.452980 2.129719 1.082284 2.167343 3.455629 11 H 2.197280 1.083475 2.127864 3.389244 3.923778 12 N 1.615544 2.554178 3.716674 4.164379 3.716674 13 O 2.388332 2.731858 3.984572 4.761280 4.614398 14 O 2.388332 3.594150 4.614398 4.761280 3.984572 15 H 1.105111 2.096290 3.131507 3.519472 3.131507 6 7 8 9 10 6 C 0.000000 7 H 1.083475 0.000000 8 H 2.129719 2.478053 0.000000 9 Cl 3.937344 4.809851 2.819778 0.000000 10 H 3.922158 5.004613 4.328348 2.819778 0.000000 11 H 3.481442 4.367810 5.004613 4.809851 2.478053 12 N 2.554178 2.779120 4.589545 5.819669 4.589545 13 O 3.594150 3.958396 5.567037 6.367573 4.644454 14 O 2.731858 2.482350 4.644454 6.367573 5.567037 15 H 2.096290 2.552211 4.047098 5.173093 4.047098 11 12 13 14 15 11 H 0.000000 12 N 2.779120 0.000000 13 O 2.482350 1.202131 0.000000 14 O 3.958396 1.202131 2.176568 0.000000 15 H 2.552211 2.085645 2.751516 2.751516 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400325 1.205796 -0.000000 2 6 0 0.319699 0.442176 1.253090 3 6 0 0.319699 -0.913360 1.244127 4 6 0 0.320222 -1.596188 0.000000 5 6 0 0.319699 -0.913360 -1.244127 6 6 0 0.319699 0.442176 -1.253090 7 1 0 0.280727 0.995333 -2.183905 8 1 0 0.291475 -1.482619 -2.164174 9 17 0 0.270799 -3.290122 0.000000 10 1 0 0.291475 -1.482619 2.164174 11 1 0 0.280727 0.995333 2.183905 12 7 0 -0.616037 2.461579 -0.000000 13 8 0 -0.923938 2.868954 1.088284 14 8 0 -0.923938 2.868954 -1.088284 15 1 0 1.351218 1.768888 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3115686 0.5915776 0.5235831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8408687017 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006806 Ang= 0.78 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') (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) = -896.780214901 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.002096677 -0.002264026 -0.001192553 2 6 -0.000071106 0.000482468 0.000722671 3 6 -0.000150817 0.000339319 0.000391808 4 6 0.002905570 -0.000454134 0.001795226 5 6 0.000291597 0.000310603 -0.000331502 6 6 0.000627219 0.000437141 -0.000419032 7 1 -0.000138731 -0.000170065 0.000206874 8 1 -0.000171068 -0.000004840 0.000197156 9 17 -0.002829046 0.000058771 -0.001732725 10 1 0.000097121 -0.000022248 -0.000241310 11 1 0.000114679 -0.000186513 -0.000207429 12 7 0.003201314 0.001701759 0.001890529 13 8 -0.001861837 -0.000493938 0.000467373 14 8 -0.000451027 -0.000585510 -0.001839185 15 1 0.000532807 0.000851212 0.000292099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201314 RMS 0.001172992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003311623 RMS 0.000565113 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.04D-04 DEPred=-7.79D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.5114D+00 3.8569D-01 Trust test= 1.34D+00 RLast= 1.29D-01 DXMaxT set to 8.99D-01 ITU= 1 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00423 0.01870 0.02008 0.02149 Eigenvalues --- 0.02174 0.02293 0.02313 0.03884 0.04050 Eigenvalues --- 0.06268 0.07249 0.08489 0.15604 0.15763 Eigenvalues --- 0.15991 0.15996 0.18609 0.19245 0.20076 Eigenvalues --- 0.20752 0.21964 0.24986 0.25000 0.28306 Eigenvalues --- 0.30199 0.30216 0.30247 0.32355 0.33999 Eigenvalues --- 0.34967 0.39990 0.40407 0.41560 0.50627 Eigenvalues --- 0.53628 0.68859 1.10800 1.18155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.13655726D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59802 -0.32999 -0.26804 Iteration 1 RMS(Cart)= 0.02057445 RMS(Int)= 0.00017050 Iteration 2 RMS(Cart)= 0.00024491 RMS(Int)= 0.00005233 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005233 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77722 0.00056 -0.00246 0.00221 -0.00026 2.77696 R2 2.77722 0.00056 -0.00246 0.00221 -0.00026 2.77696 R3 3.05294 -0.00118 -0.00378 -0.00717 -0.01094 3.04199 R4 2.08836 0.00035 0.00203 0.00047 0.00251 2.09086 R5 2.56165 0.00009 0.00046 -0.00037 0.00009 2.56174 R6 2.04747 -0.00019 0.00087 -0.00035 0.00052 2.04799 R7 2.68189 0.00017 0.00009 0.00065 0.00076 2.68264 R8 2.04522 -0.00024 0.00082 -0.00039 0.00043 2.04565 R9 2.68189 0.00017 0.00009 0.00065 0.00076 2.68264 R10 3.20244 -0.00331 0.00500 -0.00645 -0.00145 3.20098 R11 2.56165 0.00009 0.00046 -0.00037 0.00009 2.56174 R12 2.04522 -0.00024 0.00082 -0.00039 0.00043 2.04565 R13 2.04747 -0.00019 0.00087 -0.00035 0.00052 2.04799 R14 2.27170 0.00181 -0.00123 0.00211 0.00088 2.27258 R15 2.27170 0.00181 -0.00123 0.00211 0.00088 2.27258 A1 2.04207 -0.00010 0.00234 -0.00104 0.00099 2.04306 A2 1.94913 0.00013 0.00592 0.00120 0.00701 1.95615 A3 1.88805 -0.00023 -0.00711 -0.00304 -0.01016 1.87789 A4 1.94913 0.00013 0.00592 0.00120 0.00701 1.95615 A5 1.88805 -0.00023 -0.00711 -0.00304 -0.01016 1.87789 A6 1.71657 0.00033 -0.00175 0.00535 0.00369 1.72026 A7 2.11058 -0.00001 -0.00190 0.00057 -0.00142 2.10915 A8 2.05919 -0.00014 0.00066 -0.00130 -0.00061 2.05859 A9 2.11321 0.00014 0.00118 0.00073 0.00193 2.11515 A10 2.07936 -0.00001 -0.00051 -0.00001 -0.00059 2.07877 A11 2.11805 0.00011 0.00029 0.00119 0.00151 2.11956 A12 2.08538 -0.00009 0.00015 -0.00115 -0.00096 2.08442 A13 2.13769 0.00015 0.00045 0.00031 0.00068 2.13837 A14 2.07250 -0.00007 -0.00026 -0.00009 -0.00034 2.07217 A15 2.07250 -0.00007 -0.00026 -0.00009 -0.00034 2.07217 A16 2.07936 -0.00001 -0.00051 -0.00001 -0.00059 2.07877 A17 2.08538 -0.00009 0.00015 -0.00115 -0.00096 2.08442 A18 2.11805 0.00011 0.00029 0.00119 0.00151 2.11956 A19 2.11058 -0.00001 -0.00190 0.00057 -0.00142 2.10915 A20 2.05919 -0.00014 0.00066 -0.00130 -0.00061 2.05859 A21 2.11321 0.00014 0.00118 0.00073 0.00193 2.11515 A22 2.00926 0.00048 -0.00105 0.00202 0.00094 2.01020 A23 2.00926 0.00048 -0.00105 0.00202 0.00094 2.01020 A24 2.26415 -0.00098 0.00231 -0.00428 -0.00199 2.26216 D1 0.12271 -0.00017 0.02313 -0.00351 0.01964 0.14235 D2 -3.04021 -0.00015 0.01844 -0.00347 0.01501 -3.02520 D3 2.39933 0.00007 0.03970 -0.00151 0.03822 2.43755 D4 -0.76359 0.00009 0.03502 -0.00147 0.03359 -0.73000 D5 -2.01357 0.00039 0.03679 0.00375 0.04051 -1.97307 D6 1.10669 0.00041 0.03211 0.00379 0.03588 1.14257 D7 -0.12271 0.00017 -0.02313 0.00351 -0.01964 -0.14235 D8 3.04021 0.00015 -0.01844 0.00347 -0.01501 3.02520 D9 -2.39933 -0.00007 -0.03970 0.00151 -0.03822 -2.43755 D10 0.76359 -0.00009 -0.03502 0.00147 -0.03359 0.73000 D11 2.01357 -0.00039 -0.03679 -0.00375 -0.04051 1.97307 D12 -1.10669 -0.00041 -0.03211 -0.00379 -0.03588 -1.14257 D13 0.42453 0.00028 -0.00894 0.00337 -0.00560 0.41893 D14 -2.74821 -0.00039 -0.00481 -0.00411 -0.00895 -2.75716 D15 2.74821 0.00039 0.00481 0.00411 0.00895 2.75716 D16 -0.42453 -0.00028 0.00894 -0.00337 0.00560 -0.41893 D17 -1.55522 0.00034 -0.00206 0.00374 0.00167 -1.55355 D18 1.55522 -0.00034 0.00206 -0.00374 -0.00167 1.55355 D19 -0.06358 0.00003 -0.00829 0.00107 -0.00717 -0.07075 D20 3.10814 0.00002 -0.00559 0.00015 -0.00541 3.10273 D21 3.10001 0.00001 -0.00345 0.00105 -0.00236 3.09765 D22 -0.01147 0.00000 -0.00075 0.00013 -0.00060 -0.01206 D23 -0.00088 0.00011 -0.00763 0.00145 -0.00616 -0.00704 D24 -3.10833 -0.00015 -0.00371 -0.00275 -0.00647 -3.11479 D25 3.11117 0.00013 -0.01028 0.00240 -0.00784 3.10333 D26 0.00372 -0.00014 -0.00635 -0.00181 -0.00815 -0.00443 D27 0.00088 -0.00011 0.00763 -0.00145 0.00616 0.00704 D28 -3.11117 -0.00013 0.01028 -0.00240 0.00784 -3.10333 D29 3.10833 0.00015 0.00371 0.00275 0.00647 3.11479 D30 -0.00372 0.00014 0.00635 0.00181 0.00815 0.00443 D31 0.06358 -0.00003 0.00829 -0.00107 0.00717 0.07075 D32 -3.10001 -0.00001 0.00345 -0.00105 0.00236 -3.09765 D33 -3.10814 -0.00002 0.00559 -0.00015 0.00541 -3.10273 D34 0.01147 -0.00000 0.00075 -0.00013 0.00060 0.01206 Item Value Threshold Converged? Maximum Force 0.003312 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.083513 0.001800 NO RMS Displacement 0.020551 0.001200 NO Predicted change in Energy=-5.618311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007418 -0.074795 0.007506 2 6 0 0.007393 -0.059170 1.476929 3 6 0 1.166013 0.058453 2.170796 4 6 0 2.396010 0.079874 1.462353 5 6 0 2.464215 -0.025809 0.048344 6 6 0 1.314608 -0.144018 -0.660258 7 1 0 1.329097 -0.267460 -1.736857 8 1 0 3.431249 -0.039721 -0.437948 9 17 0 3.840002 0.187513 2.341300 10 1 0 1.174166 0.106780 3.252196 11 1 0 -0.947696 -0.119679 1.985511 12 7 0 -1.033024 -1.150113 -0.586191 13 8 0 -1.941614 -1.441063 0.145963 14 8 0 -0.806655 -1.514730 -1.709600 15 1 0 -0.495559 0.848607 -0.336800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469506 0.000000 3 C 2.457624 1.355613 0.000000 4 C 2.801048 2.392705 1.419592 0.000000 5 C 2.457624 2.842172 2.489423 1.419592 0.000000 6 C 1.469506 2.506707 2.842172 2.392705 1.355613 7 H 2.196989 3.481193 3.924610 3.390263 2.129279 8 H 3.452865 3.922999 3.456367 2.167294 1.082510 9 Cl 4.494898 3.936608 2.682526 1.693886 2.682526 10 H 3.452865 2.130837 1.082510 2.167294 3.456367 11 H 2.196989 1.083749 2.129279 3.390263 3.924610 12 N 1.609753 2.555208 3.727918 4.179435 3.727918 13 O 2.384236 2.734909 4.000730 4.781330 4.628585 14 O 2.384236 3.596568 4.628585 4.781330 4.000730 15 H 1.106437 2.089649 3.110176 3.491284 3.110176 6 7 8 9 10 6 C 0.000000 7 H 1.083749 0.000000 8 H 2.130837 2.481546 0.000000 9 Cl 3.936608 4.810718 2.818321 0.000000 10 H 3.922999 5.005467 4.328169 2.818321 0.000000 11 H 3.481193 4.365965 5.005467 4.810718 2.481546 12 N 2.555208 2.771773 4.602682 5.840020 4.602682 13 O 3.596568 3.952203 5.583222 6.395221 4.663966 14 O 2.734909 2.473432 4.663966 6.395221 5.583222 15 H 2.089649 2.556391 4.027303 5.138711 4.027303 11 12 13 14 15 11 H 0.000000 12 N 2.771773 0.000000 13 O 2.473432 1.202596 0.000000 14 O 3.952203 1.202596 2.176390 0.000000 15 H 2.556391 2.084693 2.750768 2.750768 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388416 1.193487 -0.000000 2 6 0 0.294973 0.432027 1.253354 3 6 0 0.294973 -0.923558 1.244712 4 6 0 0.299169 -1.606139 -0.000000 5 6 0 0.294973 -0.923558 -1.244712 6 6 0 0.294973 0.432027 -1.253354 7 1 0 0.251111 0.987346 -2.182982 8 1 0 0.262409 -1.494103 -2.164084 9 17 0 0.259331 -3.299556 -0.000000 10 1 0 0.262409 -1.494103 2.164084 11 1 0 0.251111 0.987346 2.182982 12 7 0 -0.579222 2.479948 0.000000 13 8 0 -0.871739 2.900070 1.088195 14 8 0 -0.871739 2.900070 -1.088195 15 1 0 1.361823 1.719494 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3611421 0.5885048 0.5199295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.6268075040 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 -0.000000 0.000000 0.005551 Ang= 0.64 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') (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) = -896.780286217 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.002267818 -0.001713326 -0.001319095 2 6 -0.000313462 0.000282693 0.000973234 3 6 0.000219779 0.000141212 0.000212678 4 6 0.002513047 -0.000217641 0.001545750 5 6 0.000294346 0.000136372 0.000090767 6 6 0.000732434 0.000214807 -0.000736720 7 1 -0.000104101 0.000027122 0.000339758 8 1 -0.000374039 0.000005446 0.000146626 9 17 -0.002430577 -0.000072933 -0.001483771 10 1 -0.000040024 -0.000016234 -0.000399460 11 1 0.000255598 0.000003775 -0.000248321 12 7 0.003142940 0.001930111 0.001845759 13 8 -0.001784999 -0.000565750 0.000714721 14 8 -0.000198568 -0.000668721 -0.001878964 15 1 0.000355443 0.000513067 0.000197039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142940 RMS 0.001107677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846591 RMS 0.000533669 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -7.13D-05 DEPred=-5.62D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.5114D+00 3.4921D-01 Trust test= 1.27D+00 RLast= 1.16D-01 DXMaxT set to 8.99D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00388 0.01869 0.02009 0.02164 Eigenvalues --- 0.02175 0.02297 0.02313 0.03872 0.03903 Eigenvalues --- 0.06550 0.07205 0.07604 0.15277 0.15794 Eigenvalues --- 0.15989 0.15994 0.18739 0.19352 0.19878 Eigenvalues --- 0.20883 0.21957 0.24987 0.25000 0.28552 Eigenvalues --- 0.30199 0.30220 0.30247 0.32104 0.34099 Eigenvalues --- 0.34284 0.39316 0.39990 0.41554 0.50622 Eigenvalues --- 0.53592 0.64378 1.10800 1.15326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-8.06900937D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39271 -1.82665 0.21547 0.21847 Iteration 1 RMS(Cart)= 0.01242281 RMS(Int)= 0.00009424 Iteration 2 RMS(Cart)= 0.00010320 RMS(Int)= 0.00003788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003788 ClnCor: largest displacement from symmetrization is 3.44D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77696 0.00062 0.00153 0.00115 0.00271 2.77967 R2 2.77696 0.00062 0.00153 0.00115 0.00271 2.77967 R3 3.04199 -0.00146 -0.01250 -0.00888 -0.02138 3.02061 R4 2.09086 0.00021 0.00195 0.00023 0.00218 2.09305 R5 2.56174 0.00011 -0.00025 -0.00011 -0.00035 2.56138 R6 2.04799 -0.00034 0.00002 -0.00059 -0.00057 2.04741 R7 2.68264 -0.00003 0.00100 0.00078 0.00176 2.68440 R8 2.04565 -0.00040 -0.00008 -0.00075 -0.00083 2.04482 R9 2.68264 -0.00003 0.00100 0.00078 0.00176 2.68440 R10 3.20098 -0.00285 -0.00589 -0.00296 -0.00885 3.19213 R11 2.56174 0.00011 -0.00025 -0.00011 -0.00035 2.56138 R12 2.04565 -0.00040 -0.00008 -0.00075 -0.00083 2.04482 R13 2.04799 -0.00034 0.00002 -0.00059 -0.00057 2.04741 R14 2.27258 0.00192 0.00220 0.00100 0.00320 2.27577 R15 2.27258 0.00192 0.00220 0.00100 0.00320 2.27577 A1 2.04306 -0.00015 -0.00041 -0.00015 -0.00045 2.04261 A2 1.95615 0.00008 0.00531 -0.00019 0.00514 1.96129 A3 1.87789 -0.00013 -0.00881 -0.00094 -0.00988 1.86801 A4 1.95615 0.00008 0.00531 -0.00019 0.00514 1.96129 A5 1.87789 -0.00013 -0.00881 -0.00094 -0.00988 1.86801 A6 1.72026 0.00031 0.00653 0.00283 0.00939 1.72965 A7 2.10915 -0.00008 -0.00054 -0.00035 -0.00079 2.10836 A8 2.05859 -0.00006 -0.00140 -0.00023 -0.00167 2.05692 A9 2.11515 0.00014 0.00185 0.00059 0.00240 2.11755 A10 2.07877 0.00015 -0.00041 0.00132 0.00095 2.07972 A11 2.11956 -0.00012 0.00187 -0.00157 0.00029 2.11985 A12 2.08442 -0.00004 -0.00148 0.00023 -0.00127 2.08315 A13 2.13837 0.00002 0.00058 -0.00165 -0.00104 2.13733 A14 2.07217 -0.00001 -0.00027 0.00082 0.00056 2.07272 A15 2.07217 -0.00001 -0.00027 0.00082 0.00056 2.07272 A16 2.07877 0.00015 -0.00041 0.00132 0.00095 2.07972 A17 2.08442 -0.00004 -0.00148 0.00023 -0.00127 2.08315 A18 2.11956 -0.00012 0.00187 -0.00157 0.00029 2.11985 A19 2.10915 -0.00008 -0.00054 -0.00035 -0.00079 2.10836 A20 2.05859 -0.00006 -0.00140 -0.00023 -0.00167 2.05692 A21 2.11515 0.00014 0.00185 0.00059 0.00240 2.11755 A22 2.01020 0.00037 0.00210 -0.00024 0.00188 2.01207 A23 2.01020 0.00037 0.00210 -0.00024 0.00188 2.01207 A24 2.26216 -0.00076 -0.00455 0.00058 -0.00396 2.25820 D1 0.14235 -0.00016 0.00975 -0.00093 0.00884 0.15119 D2 -3.02520 -0.00014 0.00699 -0.00054 0.00646 -3.01874 D3 2.43755 -0.00010 0.02313 -0.00157 0.02156 2.45910 D4 -0.73000 -0.00008 0.02037 -0.00118 0.01917 -0.71083 D5 -1.97307 0.00022 0.02857 0.00116 0.02970 -1.94336 D6 1.14257 0.00024 0.02581 0.00155 0.02732 1.16989 D7 -0.14235 0.00016 -0.00975 0.00093 -0.00884 -0.15119 D8 3.02520 0.00014 -0.00699 0.00054 -0.00646 3.01874 D9 -2.43755 0.00010 -0.02313 0.00157 -0.02156 -2.45910 D10 0.73000 0.00008 -0.02037 0.00118 -0.01917 0.71083 D11 1.97307 -0.00022 -0.02857 -0.00116 -0.02970 1.94336 D12 -1.14257 -0.00024 -0.02581 -0.00155 -0.02732 -1.16989 D13 0.41893 0.00022 -0.00078 -0.00118 -0.00198 0.41695 D14 -2.75716 -0.00015 -0.00908 0.00177 -0.00733 -2.76449 D15 2.75716 0.00015 0.00908 -0.00177 0.00733 2.76449 D16 -0.41893 -0.00022 0.00078 0.00118 0.00198 -0.41695 D17 -1.55355 0.00018 0.00415 -0.00148 0.00268 -1.55087 D18 1.55355 -0.00018 -0.00415 0.00148 -0.00268 1.55087 D19 -0.07075 0.00003 -0.00351 -0.00012 -0.00368 -0.07443 D20 3.10273 0.00002 -0.00309 0.00057 -0.00256 3.10017 D21 3.09765 0.00001 -0.00061 -0.00051 -0.00116 3.09649 D22 -0.01206 -0.00000 -0.00020 0.00018 -0.00003 -0.01209 D23 -0.00704 0.00010 -0.00313 0.00124 -0.00191 -0.00895 D24 -3.11479 -0.00008 -0.00582 0.00131 -0.00451 -3.11930 D25 3.10333 0.00010 -0.00348 0.00053 -0.00299 3.10034 D26 -0.00443 -0.00007 -0.00617 0.00059 -0.00558 -0.01002 D27 0.00704 -0.00010 0.00313 -0.00124 0.00191 0.00895 D28 -3.10333 -0.00010 0.00348 -0.00053 0.00299 -3.10034 D29 3.11479 0.00008 0.00582 -0.00131 0.00451 3.11930 D30 0.00443 0.00007 0.00617 -0.00059 0.00558 0.01002 D31 0.07075 -0.00003 0.00351 0.00012 0.00368 0.07443 D32 -3.09765 -0.00001 0.00061 0.00051 0.00116 -3.09649 D33 -3.10273 -0.00002 0.00309 -0.00057 0.00256 -3.10017 D34 0.01206 0.00000 0.00020 -0.00018 0.00003 0.01209 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.049470 0.001800 NO RMS Displacement 0.012416 0.001200 NO Predicted change in Energy=-3.528838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007915 -0.087390 0.008311 2 6 0 0.008246 -0.071270 1.479160 3 6 0 1.166335 0.057484 2.171571 4 6 0 2.397056 0.085756 1.462759 5 6 0 2.465016 -0.026809 0.048334 6 6 0 1.316553 -0.156189 -0.659814 7 1 0 1.329564 -0.286121 -1.735361 8 1 0 3.432037 -0.037791 -0.437083 9 17 0 3.836193 0.213692 2.337931 10 1 0 1.175363 0.108684 3.252393 11 1 0 -0.946812 -0.138368 1.986324 12 7 0 -1.035996 -1.140577 -0.588388 13 8 0 -1.951566 -1.426318 0.139892 14 8 0 -0.816073 -1.500020 -1.716546 15 1 0 -0.478209 0.849904 -0.326239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470938 0.000000 3 C 2.458174 1.355426 0.000000 4 C 2.802391 2.394022 1.420524 0.000000 5 C 2.458174 2.843407 2.490344 1.420524 0.000000 6 C 1.470938 2.508802 2.843407 2.394022 1.355426 7 H 2.196961 3.482124 3.925407 3.392021 2.130273 8 H 3.453324 3.923704 3.456524 2.166991 1.082072 9 Cl 4.491491 3.933430 2.679593 1.689203 2.679593 10 H 3.453324 2.130470 1.082072 2.166991 3.456524 11 H 2.196961 1.083445 2.130273 3.392021 3.925407 12 N 1.598438 2.551198 3.728670 4.182935 3.728670 13 O 2.376890 2.733250 4.006332 4.790289 4.633919 14 O 2.376890 3.596298 4.633919 4.790289 4.006332 15 H 1.107593 2.084386 3.093785 3.471540 3.093785 6 7 8 9 10 6 C 0.000000 7 H 1.083445 0.000000 8 H 2.130470 2.483463 0.000000 9 Cl 3.933430 4.808815 2.815544 0.000000 10 H 3.923704 5.005730 4.327386 2.815544 0.000000 11 H 3.482124 4.365164 5.005730 4.808815 2.483463 12 N 2.551198 2.764330 4.604602 5.842569 4.604602 13 O 3.596298 3.947459 5.589642 6.404620 4.671357 14 O 2.733250 2.465291 4.671357 6.404620 5.589642 15 H 2.084386 2.558167 4.011273 5.110443 4.011273 11 12 13 14 15 11 H 0.000000 12 N 2.764330 0.000000 13 O 2.465291 1.204287 0.000000 14 O 3.947459 1.204287 2.177416 0.000000 15 H 2.558167 2.083714 2.751226 2.751226 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379024 1.188374 -0.000000 2 6 0 0.279639 0.426628 1.254401 3 6 0 0.279639 -0.928767 1.245172 4 6 0 0.284982 -1.612439 0.000000 5 6 0 0.279639 -0.928767 -1.245172 6 6 0 0.279639 0.426628 -1.254401 7 1 0 0.233929 0.983623 -2.182582 8 1 0 0.245200 -1.499743 -2.163693 9 17 0 0.251926 -3.301318 0.000000 10 1 0 0.245200 -1.499743 2.163693 11 1 0 0.233929 0.983623 2.182582 12 7 0 -0.555458 2.485196 -0.000000 13 8 0 -0.838555 2.915170 1.088708 14 8 0 -0.838555 2.915170 -1.088708 15 1 0 1.368734 1.685602 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3890758 0.5879877 0.5187378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8087921933 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003382 Ang= 0.39 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') (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) = -896.780350971 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.001125138 -0.000585986 -0.000664929 2 6 -0.000048936 0.000003758 0.000430571 3 6 0.000538393 0.000018303 -0.000244250 4 6 0.000233919 -0.000097011 0.000146928 5 6 0.000029015 0.000051366 0.000588540 6 6 0.000360688 -0.000022830 -0.000239130 7 1 0.000016840 0.000084626 0.000136485 8 1 -0.000118810 0.000021060 -0.000064114 9 17 -0.000514644 -0.000050009 -0.000312797 10 1 -0.000110458 0.000020517 -0.000077769 11 1 0.000132035 0.000077149 -0.000051849 12 7 0.001360409 0.001368551 0.000777764 13 8 -0.000703321 -0.000486338 0.000204056 14 8 -0.000156504 -0.000521830 -0.000689945 15 1 0.000106513 0.000118673 0.000060437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368551 RMS 0.000461169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773541 RMS 0.000218360 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.48D-05 DEPred=-3.53D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 1.5114D+00 2.4057D-01 Trust test= 1.83D+00 RLast= 8.02D-02 DXMaxT set to 8.99D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00452 0.01874 0.02010 0.02172 Eigenvalues --- 0.02176 0.02297 0.02313 0.03705 0.03910 Eigenvalues --- 0.05875 0.07148 0.07644 0.14265 0.15853 Eigenvalues --- 0.15987 0.15994 0.17024 0.18806 0.19517 Eigenvalues --- 0.20988 0.21954 0.24989 0.25000 0.29026 Eigenvalues --- 0.30199 0.30224 0.30247 0.33377 0.33588 Eigenvalues --- 0.34660 0.37617 0.39989 0.41551 0.50622 Eigenvalues --- 0.53457 0.59123 1.09501 1.10800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.73729794D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52829 -0.75712 0.17883 0.06006 -0.01006 Iteration 1 RMS(Cart)= 0.00138356 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 ClnCor: largest displacement from symmetrization is 2.52D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77967 0.00028 0.00155 0.00020 0.00175 2.78142 R2 2.77967 0.00028 0.00155 0.00020 0.00175 2.78142 R3 3.02061 -0.00067 -0.00848 -0.00077 -0.00925 3.01136 R4 2.09305 0.00004 0.00049 0.00003 0.00053 2.09357 R5 2.56138 0.00003 -0.00020 0.00005 -0.00015 2.56124 R6 2.04741 -0.00015 -0.00039 0.00001 -0.00038 2.04703 R7 2.68440 -0.00040 0.00072 -0.00167 -0.00095 2.68345 R8 2.04482 -0.00008 -0.00050 0.00039 -0.00011 2.04471 R9 2.68440 -0.00040 0.00072 -0.00167 -0.00095 2.68345 R10 3.19213 -0.00060 -0.00444 0.00122 -0.00321 3.18892 R11 2.56138 0.00003 -0.00020 0.00005 -0.00015 2.56124 R12 2.04482 -0.00008 -0.00050 0.00039 -0.00011 2.04471 R13 2.04741 -0.00015 -0.00039 0.00001 -0.00038 2.04703 R14 2.27577 0.00077 0.00148 0.00008 0.00156 2.27733 R15 2.27577 0.00077 0.00148 0.00008 0.00156 2.27733 A1 2.04261 -0.00025 -0.00053 -0.00107 -0.00156 2.04105 A2 1.96129 0.00010 0.00084 0.00036 0.00122 1.96252 A3 1.86801 0.00000 -0.00254 -0.00018 -0.00274 1.86528 A4 1.96129 0.00010 0.00084 0.00036 0.00122 1.96252 A5 1.86801 0.00000 -0.00254 -0.00018 -0.00274 1.86528 A6 1.72965 0.00009 0.00410 0.00100 0.00508 1.73473 A7 2.10836 -0.00002 -0.00002 0.00030 0.00029 2.10865 A8 2.05692 0.00003 -0.00070 0.00020 -0.00050 2.05642 A9 2.11755 -0.00001 0.00071 -0.00052 0.00019 2.11774 A10 2.07972 0.00014 0.00063 0.00003 0.00066 2.08038 A11 2.11985 -0.00018 -0.00020 -0.00069 -0.00089 2.11895 A12 2.08315 0.00004 -0.00043 0.00067 0.00023 2.08339 A13 2.13733 0.00002 -0.00068 0.00042 -0.00025 2.13708 A14 2.07272 -0.00001 0.00037 -0.00022 0.00014 2.07287 A15 2.07272 -0.00001 0.00037 -0.00022 0.00014 2.07287 A16 2.07972 0.00014 0.00063 0.00003 0.00066 2.08038 A17 2.08315 0.00004 -0.00043 0.00067 0.00023 2.08339 A18 2.11985 -0.00018 -0.00020 -0.00069 -0.00089 2.11895 A19 2.10836 -0.00002 -0.00002 0.00030 0.00029 2.10865 A20 2.05692 0.00003 -0.00070 0.00020 -0.00050 2.05642 A21 2.11755 -0.00001 0.00071 -0.00052 0.00019 2.11774 A22 2.01207 0.00032 0.00082 0.00104 0.00186 2.01394 A23 2.01207 0.00032 0.00082 0.00104 0.00186 2.01394 A24 2.25820 -0.00063 -0.00170 -0.00200 -0.00371 2.25449 D1 0.15119 -0.00008 -0.00065 0.00005 -0.00060 0.15059 D2 -3.01874 -0.00009 -0.00085 -0.00075 -0.00161 -3.02035 D3 2.45910 -0.00009 0.00108 -0.00011 0.00097 2.46007 D4 -0.71083 -0.00009 0.00088 -0.00091 -0.00004 -0.71087 D5 -1.94336 0.00007 0.00489 0.00113 0.00603 -1.93734 D6 1.16989 0.00007 0.00469 0.00032 0.00502 1.17491 D7 -0.15119 0.00008 0.00065 -0.00005 0.00060 -0.15059 D8 3.01874 0.00009 0.00085 0.00075 0.00161 3.02035 D9 -2.45910 0.00009 -0.00108 0.00011 -0.00097 -2.46007 D10 0.71083 0.00009 -0.00088 0.00091 0.00004 0.71087 D11 1.94336 -0.00007 -0.00489 -0.00113 -0.00603 1.93734 D12 -1.16989 -0.00007 -0.00469 -0.00032 -0.00502 -1.17491 D13 0.41695 0.00003 0.00026 -0.00052 -0.00024 0.41671 D14 -2.76449 0.00014 -0.00126 0.00137 0.00012 -2.76437 D15 2.76449 -0.00014 0.00126 -0.00137 -0.00012 2.76437 D16 -0.41695 -0.00003 -0.00026 0.00052 0.00024 -0.41671 D17 -1.55087 -0.00005 0.00076 -0.00094 -0.00018 -1.55105 D18 1.55087 0.00005 -0.00076 0.00094 0.00018 1.55105 D19 -0.07443 0.00000 -0.00025 -0.00043 -0.00068 -0.07511 D20 3.10017 -0.00000 -0.00017 -0.00051 -0.00068 3.09949 D21 3.09649 0.00001 -0.00001 0.00039 0.00037 3.09687 D22 -0.01209 0.00000 0.00006 0.00031 0.00037 -0.01172 D23 -0.00895 0.00005 0.00117 0.00069 0.00185 -0.00710 D24 -3.11930 0.00000 -0.00127 0.00167 0.00040 -3.11890 D25 3.10034 0.00005 0.00110 0.00074 0.00183 3.10217 D26 -0.01002 0.00000 -0.00133 0.00172 0.00039 -0.00963 D27 0.00895 -0.00005 -0.00117 -0.00069 -0.00185 0.00710 D28 -3.10034 -0.00005 -0.00110 -0.00074 -0.00183 -3.10217 D29 3.11930 -0.00000 0.00127 -0.00167 -0.00040 3.11890 D30 0.01002 -0.00000 0.00133 -0.00172 -0.00039 0.00963 D31 0.07443 -0.00000 0.00025 0.00043 0.00068 0.07511 D32 -3.09649 -0.00001 0.00001 -0.00039 -0.00037 -3.09687 D33 -3.10017 0.00000 0.00017 0.00051 0.00068 -3.09949 D34 0.01209 -0.00000 -0.00006 -0.00031 -0.00037 0.01172 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.005696 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-8.250663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006571 -0.089525 0.007574 2 6 0 0.008099 -0.072394 1.479337 3 6 0 1.166417 0.057456 2.171005 4 6 0 2.396830 0.085207 1.462643 5 6 0 2.464550 -0.026802 0.048665 6 6 0 1.316603 -0.157325 -0.659960 7 1 0 1.329996 -0.286504 -1.735391 8 1 0 3.431300 -0.036543 -0.437191 9 17 0 3.834479 0.213835 2.336877 10 1 0 1.174975 0.109909 3.251714 11 1 0 -0.946655 -0.138733 1.986745 12 7 0 -1.034526 -1.138961 -0.587552 13 8 0 -1.951549 -1.426254 0.139654 14 8 0 -0.816275 -1.499941 -1.716426 15 1 0 -0.475195 0.851241 -0.324449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471863 0.000000 3 C 2.459122 1.355348 0.000000 4 C 2.803764 2.393983 1.420023 0.000000 5 C 2.459122 2.843071 2.489293 1.420023 0.000000 6 C 1.471863 2.509181 2.843071 2.393983 1.355348 7 H 2.197312 3.482489 3.924920 3.391714 2.130144 8 H 3.453895 3.923349 3.455607 2.166637 1.082015 9 Cl 4.491164 3.931729 2.677784 1.687503 2.677784 10 H 3.453895 2.129826 1.082015 2.166637 3.455607 11 H 2.197312 1.083244 2.130144 3.391714 3.924920 12 N 1.593542 2.548855 3.726285 4.180441 3.726285 13 O 2.374558 2.732747 4.006182 4.789908 4.633430 14 O 2.374558 3.595884 4.633430 4.789908 4.006182 15 H 1.107871 2.083342 3.090675 3.468290 3.090675 6 7 8 9 10 6 C 0.000000 7 H 1.083244 0.000000 8 H 2.129826 2.482596 0.000000 9 Cl 3.931729 4.806885 2.814372 0.000000 10 H 3.923349 5.005237 4.326716 2.814372 0.000000 11 H 3.482489 4.365692 5.005237 4.806885 2.482596 12 N 2.548855 2.763183 4.602340 5.838626 4.602340 13 O 3.595884 3.947577 5.589196 6.402797 4.671175 14 O 2.732747 2.465617 4.671175 6.402797 5.589196 15 H 2.083342 2.558112 4.007689 5.105118 4.007689 11 12 13 14 15 11 H 0.000000 12 N 2.763183 0.000000 13 O 2.465617 1.205113 0.000000 14 O 3.947577 1.205113 2.176996 0.000000 15 H 2.558112 2.083982 2.753543 2.753543 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378143 1.189341 -0.000000 2 6 0 0.278977 0.426090 1.254590 3 6 0 0.278977 -0.929221 1.244646 4 6 0 0.283215 -1.612816 0.000000 5 6 0 0.278977 -0.929221 -1.244646 6 6 0 0.278977 0.426090 -1.254590 7 1 0 0.234449 0.982666 -2.182846 8 1 0 0.245347 -1.499830 -2.163358 9 17 0 0.249605 -3.299984 0.000000 10 1 0 0.245347 -1.499830 2.163358 11 1 0 0.234449 0.982666 2.182846 12 7 0 -0.551829 2.483376 -0.000000 13 8 0 -0.835931 2.915528 1.088498 14 8 0 -0.835931 2.915528 -1.088498 15 1 0 1.371241 1.680393 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3912307 0.5884018 0.5190470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.9632663476 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.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') (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) = -896.780361964 A.U. after 10 cycles NFock= 10 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 -0.000292331 -0.000119832 -0.000174047 2 6 -0.000046702 -0.000034475 0.000119711 3 6 0.000046150 -0.000015340 -0.000037044 4 6 -0.000131448 -0.000005413 -0.000080185 5 6 -0.000012433 -0.000011537 0.000058735 6 6 0.000083932 -0.000042954 -0.000093865 7 1 0.000026348 0.000026916 0.000010008 8 1 -0.000054553 0.000007884 -0.000051485 9 17 0.000241921 -0.000000470 0.000147990 10 1 -0.000070386 0.000008912 -0.000025601 11 1 0.000021867 0.000027207 0.000017334 12 7 0.000119711 0.000332304 0.000060029 13 8 -0.000074979 -0.000067184 0.000201520 14 8 0.000142627 -0.000081308 -0.000154248 15 1 0.000000275 -0.000024709 0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332304 RMS 0.000107706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283226 RMS 0.000069226 Search for a local minimum. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.10D-05 DEPred=-8.25D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.5114D+00 5.4269D-02 Trust test= 1.33D+00 RLast= 1.81D-02 DXMaxT set to 8.99D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00415 0.01838 0.02010 0.02174 Eigenvalues --- 0.02176 0.02297 0.02313 0.03679 0.03951 Eigenvalues --- 0.05068 0.07122 0.08322 0.12761 0.15790 Eigenvalues --- 0.15947 0.15987 0.15993 0.18792 0.19548 Eigenvalues --- 0.20995 0.21953 0.24990 0.25000 0.29483 Eigenvalues --- 0.30199 0.30247 0.30288 0.32394 0.33920 Eigenvalues --- 0.34905 0.37603 0.39986 0.41552 0.50622 Eigenvalues --- 0.53707 0.62886 1.06962 1.10800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.80079127D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27505 -0.17063 -0.46797 0.47971 -0.05829 RFO-DIIS coefs: -0.05787 Iteration 1 RMS(Cart)= 0.00206158 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78142 0.00009 0.00035 0.00012 0.00047 2.78189 R2 2.78142 0.00009 0.00035 0.00012 0.00047 2.78189 R3 3.01136 -0.00028 -0.00153 0.00013 -0.00140 3.00995 R4 2.09357 -0.00002 -0.00013 -0.00002 -0.00015 2.09342 R5 2.56124 0.00001 -0.00001 0.00002 0.00001 2.56124 R6 2.04703 -0.00001 -0.00017 0.00006 -0.00010 2.04693 R7 2.68345 0.00005 -0.00034 0.00031 -0.00002 2.68344 R8 2.04471 -0.00003 -0.00009 -0.00001 -0.00010 2.04461 R9 2.68345 0.00005 -0.00034 0.00031 -0.00002 2.68344 R10 3.18892 0.00028 -0.00025 0.00050 0.00025 3.18917 R11 2.56124 0.00001 -0.00001 0.00002 0.00001 2.56124 R12 2.04471 -0.00003 -0.00009 -0.00001 -0.00010 2.04461 R13 2.04703 -0.00001 -0.00017 0.00006 -0.00010 2.04693 R14 2.27733 0.00019 0.00019 0.00008 0.00026 2.27760 R15 2.27733 0.00019 0.00019 0.00008 0.00026 2.27760 A1 2.04105 -0.00003 -0.00036 -0.00005 -0.00043 2.04061 A2 1.96252 0.00000 -0.00049 0.00007 -0.00042 1.96210 A3 1.86528 0.00001 0.00049 -0.00005 0.00048 1.86575 A4 1.96252 0.00000 -0.00049 0.00007 -0.00042 1.96210 A5 1.86528 0.00001 0.00049 -0.00005 0.00048 1.86575 A6 1.73473 0.00002 0.00067 -0.00000 0.00065 1.73538 A7 2.10865 -0.00001 0.00013 0.00009 0.00019 2.10884 A8 2.05642 0.00003 0.00006 0.00007 0.00014 2.05655 A9 2.11774 -0.00002 -0.00018 -0.00017 -0.00033 2.11741 A10 2.08038 0.00006 0.00039 -0.00002 0.00035 2.08073 A11 2.11895 -0.00010 -0.00070 -0.00013 -0.00083 2.11813 A12 2.08339 0.00004 0.00032 0.00015 0.00048 2.08386 A13 2.13708 -0.00007 -0.00033 -0.00008 -0.00041 2.13666 A14 2.07287 0.00004 0.00017 0.00004 0.00021 2.07307 A15 2.07287 0.00004 0.00017 0.00004 0.00021 2.07307 A16 2.08038 0.00006 0.00039 -0.00002 0.00035 2.08073 A17 2.08339 0.00004 0.00032 0.00015 0.00048 2.08386 A18 2.11895 -0.00010 -0.00070 -0.00013 -0.00083 2.11813 A19 2.10865 -0.00001 0.00013 0.00009 0.00019 2.10884 A20 2.05642 0.00003 0.00006 0.00007 0.00014 2.05655 A21 2.11774 -0.00002 -0.00018 -0.00017 -0.00033 2.11741 A22 2.01394 -0.00005 0.00015 -0.00017 -0.00002 2.01392 A23 2.01394 -0.00005 0.00015 -0.00017 -0.00002 2.01392 A24 2.25449 0.00011 -0.00024 0.00033 0.00010 2.25459 D1 0.15059 -0.00001 -0.00169 -0.00008 -0.00178 0.14881 D2 -3.02035 -0.00001 -0.00151 -0.00008 -0.00160 -3.02195 D3 2.46007 -0.00003 -0.00335 0.00005 -0.00330 2.45677 D4 -0.71087 -0.00003 -0.00317 0.00005 -0.00312 -0.71399 D5 -1.93734 -0.00001 -0.00254 0.00005 -0.00248 -1.93981 D6 1.17491 -0.00001 -0.00237 0.00005 -0.00230 1.17261 D7 -0.15059 0.00001 0.00169 0.00008 0.00178 -0.14881 D8 3.02035 0.00001 0.00151 0.00008 0.00160 3.02195 D9 -2.46007 0.00003 0.00335 -0.00005 0.00330 -2.45677 D10 0.71087 0.00003 0.00317 -0.00005 0.00312 0.71399 D11 1.93734 0.00001 0.00254 -0.00005 0.00248 1.93981 D12 -1.17491 0.00001 0.00237 -0.00005 0.00230 -1.17261 D13 0.41671 -0.00004 -0.00010 0.00005 -0.00004 0.41667 D14 -2.76437 0.00008 0.00161 -0.00012 0.00150 -2.76287 D15 2.76437 -0.00008 -0.00161 0.00012 -0.00150 2.76287 D16 -0.41671 0.00004 0.00010 -0.00005 0.00004 -0.41667 D17 -1.55105 -0.00006 -0.00086 0.00009 -0.00077 -1.55182 D18 1.55105 0.00006 0.00086 -0.00009 0.00077 1.55182 D19 -0.07511 -0.00000 0.00031 -0.00008 0.00025 -0.07486 D20 3.09949 -0.00000 0.00033 -0.00012 0.00022 3.09971 D21 3.09687 -0.00000 0.00013 -0.00008 0.00006 3.09692 D22 -0.01172 -0.00000 0.00015 -0.00012 0.00003 -0.01169 D23 -0.00710 0.00001 0.00109 0.00025 0.00134 -0.00576 D24 -3.11890 0.00002 0.00115 0.00020 0.00135 -3.11755 D25 3.10217 0.00001 0.00105 0.00028 0.00134 3.10351 D26 -0.00963 0.00001 0.00111 0.00024 0.00135 -0.00828 D27 0.00710 -0.00001 -0.00109 -0.00025 -0.00134 0.00576 D28 -3.10217 -0.00001 -0.00105 -0.00028 -0.00134 -3.10351 D29 3.11890 -0.00002 -0.00115 -0.00020 -0.00135 3.11755 D30 0.00963 -0.00001 -0.00111 -0.00024 -0.00135 0.00828 D31 0.07511 0.00000 -0.00031 0.00008 -0.00025 0.07486 D32 -3.09687 0.00000 -0.00013 0.00008 -0.00006 -3.09692 D33 -3.09949 0.00000 -0.00033 0.00012 -0.00022 -3.09971 D34 0.01172 0.00000 -0.00015 0.00012 -0.00003 0.01169 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009209 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-7.947764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005769 -0.088342 0.007036 2 6 0 0.007635 -0.070811 1.479041 3 6 0 1.166143 0.057684 2.170654 4 6 0 2.396795 0.083988 1.462669 5 6 0 2.464120 -0.026564 0.048568 6 6 0 1.316184 -0.155745 -0.660330 7 1 0 1.329986 -0.283700 -1.735846 8 1 0 3.430471 -0.036349 -0.437960 9 17 0 3.834729 0.208962 2.337223 10 1 0 1.173919 0.110117 3.251315 11 1 0 -0.946965 -0.135909 1.986781 12 7 0 -1.033094 -1.139680 -0.586648 13 8 0 -1.949222 -1.428426 0.141340 14 8 0 -0.813791 -1.502124 -1.714997 15 1 0 -0.477058 0.851568 -0.325601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472110 0.000000 3 C 2.459478 1.355352 0.000000 4 C 2.804562 2.394225 1.420013 0.000000 5 C 2.459478 2.842979 2.488994 1.420013 0.000000 6 C 1.472110 2.509267 2.842979 2.394225 1.355352 7 H 2.197579 3.482733 3.924809 3.391722 2.129909 8 H 3.453883 3.923250 3.455560 2.166878 1.081961 9 Cl 4.492115 3.932099 2.678056 1.687637 2.678056 10 H 3.453883 2.129298 1.081961 2.166878 3.455560 11 H 2.197579 1.083189 2.129909 3.391722 3.924809 12 N 1.592799 2.548071 3.724652 4.178660 3.724652 13 O 2.373996 2.731639 4.004015 4.787606 4.631568 14 O 2.373996 3.595174 4.631568 4.787606 4.004015 15 H 1.107790 2.083852 3.092191 3.470752 3.092191 6 7 8 9 10 6 C 0.000000 7 H 1.083189 0.000000 8 H 2.129298 2.481477 0.000000 9 Cl 3.932099 4.806906 2.815181 0.000000 10 H 3.923250 5.005120 4.327151 2.815181 0.000000 11 H 3.482733 4.366268 5.005120 4.806906 2.481477 12 N 2.548071 2.763604 4.600310 5.836399 4.600310 13 O 3.595174 3.948093 5.587000 6.399769 4.668305 14 O 2.731639 2.465922 4.668305 6.399769 5.587000 15 H 2.083852 2.557935 4.008716 5.108334 4.008716 11 12 13 14 15 11 H 0.000000 12 N 2.763604 0.000000 13 O 2.465922 1.205252 0.000000 14 O 3.948093 1.205252 2.177297 0.000000 15 H 2.557935 2.083840 2.753847 2.753847 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379437 1.190971 -0.000000 2 6 0 0.281393 0.427171 1.254634 3 6 0 0.281393 -0.928143 1.244497 4 6 0 0.284831 -1.611995 0.000000 5 6 0 0.281393 -0.928143 -1.244497 6 6 0 0.281393 0.427171 -1.254634 7 1 0 0.237507 0.983282 -2.183134 8 1 0 0.248369 -1.498094 -2.163575 9 17 0 0.249231 -3.299256 0.000000 10 1 0 0.248369 -1.498094 2.163575 11 1 0 0.237507 0.983282 2.183134 12 7 0 -0.553976 2.481610 -0.000000 13 8 0 -0.840075 2.912450 1.088649 14 8 0 -0.840075 2.912450 -1.088649 15 1 0 1.371308 1.684319 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3862473 0.5887640 0.5194368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.9976548317 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000353 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') (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) = -896.780363103 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000093101 -0.000052876 -0.000054846 2 6 0.000032958 0.000013874 0.000007189 3 6 -0.000033833 -0.000003863 0.000001836 4 6 -0.000130560 -0.000014805 -0.000079270 5 6 -0.000013935 -0.000005154 -0.000030695 6 6 0.000021914 0.000014591 0.000025244 7 1 0.000008334 0.000000852 -0.000014753 8 1 0.000015801 0.000002155 -0.000004082 9 17 0.000139715 0.000008405 0.000085123 10 1 0.000003653 0.000002944 0.000015778 11 1 -0.000009288 0.000001996 0.000014056 12 7 0.000075127 0.000061361 0.000043515 13 8 -0.000031304 -0.000014683 0.000015005 14 8 -0.000001454 -0.000016620 -0.000033798 15 1 0.000015976 0.000001821 0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139715 RMS 0.000043578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163751 RMS 0.000022741 Search for a local minimum. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.14D-06 DEPred=-7.95D-07 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.5114D+00 3.0416D-02 Trust test= 1.43D+00 RLast= 1.01D-02 DXMaxT set to 8.99D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00427 0.01757 0.02010 0.02176 Eigenvalues --- 0.02176 0.02296 0.02313 0.03614 0.03960 Eigenvalues --- 0.04940 0.07120 0.08128 0.13002 0.14858 Eigenvalues --- 0.15943 0.15987 0.15993 0.18775 0.20042 Eigenvalues --- 0.21060 0.21953 0.24990 0.25000 0.29919 Eigenvalues --- 0.30199 0.30247 0.30491 0.31569 0.33988 Eigenvalues --- 0.34227 0.37745 0.39986 0.41552 0.50623 Eigenvalues --- 0.53454 0.59339 1.06775 1.10800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-1.39028856D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.08986 -0.01679 -0.08299 0.00917 0.00492 RFO-DIIS coefs: -0.00417 0.00000 Iteration 1 RMS(Cart)= 0.00023464 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78189 0.00003 0.00013 0.00000 0.00014 2.78202 R2 2.78189 0.00003 0.00013 0.00000 0.00014 2.78202 R3 3.00995 -0.00006 -0.00061 -0.00002 -0.00062 3.00933 R4 2.09342 -0.00001 0.00001 -0.00003 -0.00002 2.09340 R5 2.56124 -0.00001 -0.00001 -0.00000 -0.00001 2.56124 R6 2.04693 0.00001 -0.00003 0.00006 0.00002 2.04695 R7 2.68344 0.00002 -0.00009 0.00004 -0.00004 2.68339 R8 2.04461 0.00002 -0.00001 0.00004 0.00003 2.04464 R9 2.68344 0.00002 -0.00009 0.00004 -0.00004 2.68339 R10 3.18917 0.00016 -0.00011 0.00037 0.00026 3.18943 R11 2.56124 -0.00001 -0.00001 -0.00000 -0.00001 2.56124 R12 2.04461 0.00002 -0.00001 0.00004 0.00003 2.04464 R13 2.04693 0.00001 -0.00003 0.00006 0.00002 2.04695 R14 2.27760 0.00004 0.00010 -0.00002 0.00008 2.27768 R15 2.27760 0.00004 0.00010 -0.00002 0.00008 2.27768 A1 2.04061 -0.00001 -0.00014 0.00003 -0.00011 2.04050 A2 1.96210 0.00000 0.00002 0.00003 0.00005 1.96215 A3 1.86575 -0.00000 -0.00009 -0.00006 -0.00014 1.86561 A4 1.96210 0.00000 0.00002 0.00003 0.00005 1.96215 A5 1.86575 -0.00000 -0.00009 -0.00006 -0.00014 1.86561 A6 1.73538 0.00001 0.00033 0.00000 0.00033 1.73571 A7 2.10884 0.00001 0.00004 0.00002 0.00006 2.10890 A8 2.05655 0.00000 -0.00001 0.00003 0.00003 2.05658 A9 2.11741 -0.00001 -0.00003 -0.00005 -0.00008 2.11733 A10 2.08073 -0.00001 0.00007 -0.00007 -0.00000 2.08073 A11 2.11813 0.00001 -0.00014 0.00008 -0.00006 2.11807 A12 2.08386 -0.00000 0.00007 -0.00001 0.00006 2.08392 A13 2.13666 0.00001 -0.00005 0.00009 0.00004 2.13671 A14 2.07307 -0.00000 0.00002 -0.00005 -0.00002 2.07305 A15 2.07307 -0.00000 0.00002 -0.00005 -0.00002 2.07305 A16 2.08073 -0.00001 0.00007 -0.00007 -0.00000 2.08073 A17 2.08386 -0.00000 0.00007 -0.00001 0.00006 2.08392 A18 2.11813 0.00001 -0.00014 0.00008 -0.00006 2.11807 A19 2.10884 0.00001 0.00004 0.00002 0.00006 2.10890 A20 2.05655 0.00000 -0.00001 0.00003 0.00003 2.05658 A21 2.11741 -0.00001 -0.00003 -0.00005 -0.00008 2.11733 A22 2.01392 0.00001 0.00011 -0.00004 0.00007 2.01399 A23 2.01392 0.00001 0.00011 -0.00004 0.00007 2.01399 A24 2.25459 -0.00002 -0.00021 0.00007 -0.00014 2.25445 D1 0.14881 -0.00001 -0.00021 -0.00013 -0.00033 0.14848 D2 -3.02195 -0.00001 -0.00025 -0.00003 -0.00028 -3.02223 D3 2.45677 -0.00001 -0.00029 -0.00001 -0.00031 2.45646 D4 -0.71399 -0.00000 -0.00033 0.00008 -0.00025 -0.71424 D5 -1.93981 0.00000 0.00006 -0.00003 0.00003 -1.93978 D6 1.17261 0.00001 0.00002 0.00007 0.00009 1.17270 D7 -0.14881 0.00001 0.00021 0.00013 0.00033 -0.14848 D8 3.02195 0.00001 0.00025 0.00003 0.00028 3.02223 D9 -2.45677 0.00001 0.00029 0.00001 0.00031 -2.45646 D10 0.71399 0.00000 0.00033 -0.00008 0.00025 0.71424 D11 1.93981 -0.00000 -0.00006 0.00003 -0.00003 1.93978 D12 -1.17261 -0.00001 -0.00002 -0.00007 -0.00009 -1.17270 D13 0.41667 0.00000 -0.00002 -0.00000 -0.00002 0.41665 D14 -2.76287 0.00000 0.00018 -0.00010 0.00008 -2.76279 D15 2.76287 -0.00000 -0.00018 0.00010 -0.00008 2.76279 D16 -0.41667 -0.00000 0.00002 0.00000 0.00002 -0.41665 D17 -1.55182 -0.00000 -0.00010 0.00005 -0.00005 -1.55187 D18 1.55182 0.00000 0.00010 -0.00005 0.00005 1.55187 D19 -0.07486 0.00000 -0.00001 0.00002 0.00002 -0.07485 D20 3.09971 0.00000 -0.00001 0.00005 0.00004 3.09975 D21 3.09692 -0.00000 0.00003 -0.00008 -0.00004 3.09688 D22 -0.01169 -0.00000 0.00003 -0.00005 -0.00002 -0.01171 D23 -0.00576 0.00000 0.00022 0.00009 0.00031 -0.00545 D24 -3.11755 0.00000 0.00021 0.00005 0.00027 -3.11728 D25 3.10351 0.00000 0.00022 0.00006 0.00028 3.10379 D26 -0.00828 0.00000 0.00021 0.00002 0.00024 -0.00804 D27 0.00576 -0.00000 -0.00022 -0.00009 -0.00031 0.00545 D28 -3.10351 -0.00000 -0.00022 -0.00006 -0.00028 -3.10379 D29 3.11755 -0.00000 -0.00021 -0.00005 -0.00027 3.11728 D30 0.00828 -0.00000 -0.00021 -0.00002 -0.00024 0.00804 D31 0.07486 -0.00000 0.00001 -0.00002 -0.00002 0.07485 D32 -3.09692 0.00000 -0.00003 0.00008 0.00004 -3.09688 D33 -3.09971 -0.00000 0.00001 -0.00005 -0.00004 -3.09975 D34 0.01169 0.00000 -0.00003 0.00005 0.00002 0.01171 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-6.853732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4721 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5928 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.1078 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3554 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.42 -DE/DX = 0.0 ! ! R8 R(3,10) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.42 -DE/DX = 0.0 ! ! R10 R(4,9) 1.6876 -DE/DX = 0.0002 ! ! R11 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R12 R(5,8) 1.082 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2053 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.9186 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.4198 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.8997 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.4198 -DE/DX = 0.0 ! ! A5 A(6,1,15) 106.8997 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.4298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8277 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.8319 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3187 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2172 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.3596 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3965 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4218 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7784 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.7784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2172 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3965 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.3596 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8277 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.8319 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3187 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.3891 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.3891 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.1783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 8.5263 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.1449 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 140.7625 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -40.9087 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -111.1432 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 67.1856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.5263 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.1449 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -140.7625 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 40.9087 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 111.1432 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -67.1856 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 23.8733 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -158.3007 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 158.3007 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -23.8733 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -88.913 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 88.913 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.2893 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.6002 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4406 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.6699 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.33 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.6223 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.8181 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.4742 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.33 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.8181 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.6223 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.4742 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.2893 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.4406 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.6002 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.6699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005769 -0.088342 0.007036 2 6 0 0.007635 -0.070811 1.479041 3 6 0 1.166143 0.057684 2.170654 4 6 0 2.396795 0.083988 1.462669 5 6 0 2.464120 -0.026564 0.048568 6 6 0 1.316184 -0.155745 -0.660330 7 1 0 1.329986 -0.283700 -1.735846 8 1 0 3.430471 -0.036349 -0.437960 9 17 0 3.834729 0.208962 2.337223 10 1 0 1.173919 0.110117 3.251315 11 1 0 -0.946965 -0.135909 1.986781 12 7 0 -1.033094 -1.139680 -0.586648 13 8 0 -1.949222 -1.428426 0.141340 14 8 0 -0.813791 -1.502124 -1.714997 15 1 0 -0.477058 0.851568 -0.325601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472110 0.000000 3 C 2.459478 1.355352 0.000000 4 C 2.804562 2.394225 1.420013 0.000000 5 C 2.459478 2.842979 2.488994 1.420013 0.000000 6 C 1.472110 2.509267 2.842979 2.394225 1.355352 7 H 2.197579 3.482733 3.924809 3.391722 2.129909 8 H 3.453883 3.923250 3.455560 2.166878 1.081961 9 Cl 4.492115 3.932099 2.678056 1.687637 2.678056 10 H 3.453883 2.129298 1.081961 2.166878 3.455560 11 H 2.197579 1.083189 2.129909 3.391722 3.924809 12 N 1.592799 2.548071 3.724652 4.178660 3.724652 13 O 2.373996 2.731639 4.004015 4.787606 4.631568 14 O 2.373996 3.595174 4.631568 4.787606 4.004015 15 H 1.107790 2.083852 3.092191 3.470752 3.092191 6 7 8 9 10 6 C 0.000000 7 H 1.083189 0.000000 8 H 2.129298 2.481477 0.000000 9 Cl 3.932099 4.806906 2.815181 0.000000 10 H 3.923250 5.005120 4.327151 2.815181 0.000000 11 H 3.482733 4.366268 5.005120 4.806906 2.481477 12 N 2.548071 2.763604 4.600310 5.836399 4.600310 13 O 3.595174 3.948093 5.587000 6.399769 4.668305 14 O 2.731639 2.465922 4.668305 6.399769 5.587000 15 H 2.083852 2.557935 4.008716 5.108334 4.008716 11 12 13 14 15 11 H 0.000000 12 N 2.763604 0.000000 13 O 2.465922 1.205252 0.000000 14 O 3.948093 1.205252 2.177297 0.000000 15 H 2.557935 2.083840 2.753847 2.753847 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379437 1.190971 -0.000000 2 6 0 0.281393 0.427171 1.254634 3 6 0 0.281393 -0.928143 1.244497 4 6 0 0.284831 -1.611995 0.000000 5 6 0 0.281393 -0.928143 -1.244497 6 6 0 0.281393 0.427171 -1.254634 7 1 0 0.237507 0.983282 -2.183134 8 1 0 0.248369 -1.498094 -2.163575 9 17 0 0.249231 -3.299256 0.000000 10 1 0 0.248369 -1.498094 2.163575 11 1 0 0.237507 0.983282 2.183134 12 7 0 -0.553976 2.481610 -0.000000 13 8 0 -0.840075 2.912450 1.088649 14 8 0 -0.840075 2.912450 -1.088649 15 1 0 1.371308 1.684319 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3862473 0.5887640 0.5194368 ********************************************************************** 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') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77619 -19.34934 -19.34932 -14.74191 -10.49678 Alpha occ. eigenvalues -- -10.45105 -10.42798 -10.42798 -10.40654 -10.40653 Alpha occ. eigenvalues -- -9.68999 -7.45440 -7.44637 -7.44316 -1.42857 Alpha occ. eigenvalues -- -1.26347 -1.12959 -1.07682 -0.99458 -0.98739 Alpha occ. eigenvalues -- -0.87592 -0.84316 -0.80882 -0.75640 -0.74283 Alpha occ. eigenvalues -- -0.71338 -0.71217 -0.69114 -0.68656 -0.66066 Alpha occ. eigenvalues -- -0.64506 -0.61767 -0.60104 -0.57842 -0.52205 Alpha occ. eigenvalues -- -0.52203 -0.50821 -0.49892 -0.48475 -0.48473 Alpha virt. eigenvalues -- -0.33969 -0.24681 -0.23362 -0.16964 -0.16167 Alpha virt. eigenvalues -- -0.14783 -0.11758 -0.11558 -0.10726 -0.09567 Alpha virt. eigenvalues -- -0.08637 -0.07878 -0.07616 -0.05877 -0.05847 Alpha virt. eigenvalues -- -0.04315 -0.04013 -0.02681 -0.01998 -0.01594 Alpha virt. eigenvalues -- -0.01106 -0.00723 -0.00660 0.00160 0.00491 Alpha virt. eigenvalues -- 0.02052 0.02612 0.02985 0.03488 0.03632 Alpha virt. eigenvalues -- 0.04448 0.05069 0.05575 0.05646 0.05899 Alpha virt. eigenvalues -- 0.06601 0.07258 0.07879 0.08288 0.08956 Alpha virt. eigenvalues -- 0.10520 0.11180 0.11736 0.11822 0.13280 Alpha virt. eigenvalues -- 0.14361 0.14645 0.15979 0.15980 0.17446 Alpha virt. eigenvalues -- 0.18504 0.19681 0.21323 0.22300 0.23237 Alpha virt. eigenvalues -- 0.24495 0.25006 0.25301 0.25622 0.26947 Alpha virt. eigenvalues -- 0.27774 0.27949 0.28991 0.29081 0.31277 Alpha virt. eigenvalues -- 0.31396 0.32352 0.32896 0.34608 0.35200 Alpha virt. eigenvalues -- 0.35533 0.36340 0.36623 0.37773 0.41935 Alpha virt. eigenvalues -- 0.43092 0.43092 0.43980 0.44319 0.46333 Alpha virt. eigenvalues -- 0.46829 0.48593 0.49528 0.50835 0.52297 Alpha virt. eigenvalues -- 0.52671 0.53096 0.55264 0.56791 0.57562 Alpha virt. eigenvalues -- 0.60748 0.61286 0.61921 0.63486 0.65032 Alpha virt. eigenvalues -- 0.65694 0.67181 0.71026 0.73897 0.74007 Alpha virt. eigenvalues -- 0.74067 0.75295 0.75953 0.83117 0.83565 Alpha virt. eigenvalues -- 0.87172 0.88887 0.90337 0.92388 0.93202 Alpha virt. eigenvalues -- 0.94187 0.95144 0.96941 0.97718 0.99216 Alpha virt. eigenvalues -- 1.00226 1.01525 1.02274 1.04137 1.04429 Alpha virt. eigenvalues -- 1.05771 1.08564 1.10238 1.11300 1.11390 Alpha virt. eigenvalues -- 1.12745 1.14410 1.16720 1.18826 1.22493 Alpha virt. eigenvalues -- 1.27967 1.29538 1.30260 1.32313 1.35253 Alpha virt. eigenvalues -- 1.37406 1.41347 1.43013 1.46564 1.46939 Alpha virt. eigenvalues -- 1.48954 1.52825 1.52888 1.56068 1.56405 Alpha virt. eigenvalues -- 1.57568 1.63220 1.63710 1.67128 1.74303 Alpha virt. eigenvalues -- 1.80435 1.84412 1.85655 1.89950 1.98054 Alpha virt. eigenvalues -- 2.00479 2.07178 2.09948 2.11404 2.14418 Alpha virt. eigenvalues -- 2.15840 2.16393 2.16861 2.17872 2.26288 Alpha virt. eigenvalues -- 2.27490 2.28745 2.31046 2.33204 2.35687 Alpha virt. eigenvalues -- 2.40039 2.41191 2.41729 2.44047 2.50082 Alpha virt. eigenvalues -- 2.53313 2.54209 2.54643 2.57337 2.59872 Alpha virt. eigenvalues -- 2.65035 2.65438 2.65664 2.71303 2.72390 Alpha virt. eigenvalues -- 2.78256 2.80408 2.83032 2.89894 2.93750 Alpha virt. eigenvalues -- 2.95150 2.96913 3.02691 3.05186 3.06082 Alpha virt. eigenvalues -- 3.06712 3.12440 3.13836 3.16819 3.19841 Alpha virt. eigenvalues -- 3.23907 3.25248 3.26894 3.30094 3.32149 Alpha virt. eigenvalues -- 3.34054 3.36138 3.36653 3.38897 3.41198 Alpha virt. eigenvalues -- 3.42534 3.45174 3.48930 3.50449 3.53602 Alpha virt. eigenvalues -- 3.56940 3.57823 3.59327 3.61480 3.64811 Alpha virt. eigenvalues -- 3.71397 3.71960 3.73114 3.83600 3.91646 Alpha virt. eigenvalues -- 4.05377 4.17921 4.22702 4.27819 4.36682 Alpha virt. eigenvalues -- 4.46602 4.55760 4.64703 4.66194 4.76781 Alpha virt. eigenvalues -- 4.81707 4.86949 4.87886 4.91592 4.94211 Alpha virt. eigenvalues -- 5.12160 5.22122 5.78642 6.16256 6.54808 Alpha virt. eigenvalues -- 6.59696 6.62810 6.63490 6.76153 6.79706 Alpha virt. eigenvalues -- 6.84691 6.98647 7.08542 7.09185 9.69678 Alpha virt. eigenvalues -- 23.41283 23.67193 23.68703 23.76638 23.82663 Alpha virt. eigenvalues -- 24.02685 25.67229 26.07087 27.21384 35.35903 Alpha virt. eigenvalues -- 49.75924 49.83617 215.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.701224 -0.625482 0.444280 -1.518488 0.444280 -0.625482 2 C -0.625482 8.449485 -0.308511 -0.322140 -1.236283 -0.392507 3 C 0.444280 -0.308511 10.284671 -0.616763 -2.589564 -1.236283 4 C -1.518488 -0.322140 -0.616763 8.783840 -0.616763 -0.322140 5 C 0.444280 -1.236283 -2.589564 -0.616763 10.284671 -0.308511 6 C -0.625482 -0.392507 -1.236283 -0.322140 -0.308511 8.449485 7 H -0.032652 0.014165 -0.007495 0.028171 -0.038631 0.397056 8 H 0.016416 -0.002145 0.014267 -0.053958 0.394761 -0.019841 9 Cl 0.042773 0.044987 0.295750 -0.550011 0.295750 0.044987 10 H 0.016416 -0.019841 0.394761 -0.053958 0.014267 -0.002145 11 H -0.032652 0.397056 -0.038631 0.028171 -0.007495 0.014165 12 N 0.012333 0.096375 -0.082700 0.034566 -0.082700 0.096375 13 O -0.165199 0.073540 0.122327 0.002067 -0.003505 -0.061464 14 O -0.165199 -0.061464 -0.003505 0.002067 0.122327 0.073540 15 H 0.357383 -0.015031 -0.011215 0.009836 -0.011215 -0.015031 7 8 9 10 11 12 1 C -0.032652 0.016416 0.042773 0.016416 -0.032652 0.012333 2 C 0.014165 -0.002145 0.044987 -0.019841 0.397056 0.096375 3 C -0.007495 0.014267 0.295750 0.394761 -0.038631 -0.082700 4 C 0.028171 -0.053958 -0.550011 -0.053958 0.028171 0.034566 5 C -0.038631 0.394761 0.295750 0.014267 -0.007495 -0.082700 6 C 0.397056 -0.019841 0.044987 -0.002145 0.014165 0.096375 7 H 0.455838 -0.003964 -0.000251 0.000037 -0.000155 -0.007797 8 H -0.003964 0.479013 -0.002672 -0.000007 0.000037 -0.000091 9 Cl -0.000251 -0.002672 16.563130 -0.002672 -0.000251 -0.000395 10 H 0.000037 -0.000007 -0.002672 0.479013 -0.003964 -0.000091 11 H -0.000155 0.000037 -0.000251 -0.003964 0.455838 -0.007797 12 N -0.007797 -0.000091 -0.000395 -0.000091 -0.007797 5.821883 13 O -0.000193 0.000030 0.000041 0.000097 0.002245 0.447156 14 O 0.002245 0.000097 0.000041 0.000030 -0.000193 0.447156 15 H -0.001003 -0.000193 -0.000129 -0.000193 -0.001003 0.001714 13 14 15 1 C -0.165199 -0.165199 0.357383 2 C 0.073540 -0.061464 -0.015031 3 C 0.122327 -0.003505 -0.011215 4 C 0.002067 0.002067 0.009836 5 C -0.003505 0.122327 -0.011215 6 C -0.061464 0.073540 -0.015031 7 H -0.000193 0.002245 -0.001003 8 H 0.000030 0.000097 -0.000193 9 Cl 0.000041 0.000041 -0.000129 10 H 0.000097 0.000030 -0.000193 11 H 0.002245 -0.000193 -0.001003 12 N 0.447156 0.447156 0.001714 13 O 7.760490 -0.043637 -0.006249 14 O -0.043637 7.760490 -0.006249 15 H -0.006249 -0.006249 0.470151 Mulliken charges: 1 1 C 0.130047 2 C -0.092202 3 C -0.661389 4 C 1.165502 5 C -0.661389 6 C -0.092202 7 H 0.194630 8 H 0.178250 9 Cl 0.268922 10 H 0.178250 11 H 0.194630 12 N 0.224015 13 O -0.127746 14 O -0.127746 15 H 0.228428 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358475 2 C 0.102427 3 C -0.483139 4 C 1.165502 5 C -0.483139 6 C 0.102427 9 Cl 0.268922 12 N 0.224015 13 O -0.127746 14 O -0.127746 Electronic spatial extent (au): = 1920.9256 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7237 Y= -3.3217 Z= 0.0000 Tot= 4.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3034 YY= -47.7986 ZZ= -50.2027 XY= 3.8036 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5352 YY= 4.9697 ZZ= 2.5655 XY= 3.8036 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7910 YYY= -54.2596 ZZZ= 0.0000 XYY= 15.1452 XXY= 4.4022 XXZ= 0.0000 XZZ= 2.9010 YZZ= -5.6861 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5658 YYYY= -1632.7204 ZZZZ= -320.7516 XXXY= 134.8938 XXXZ= 0.0000 YYYX= 156.8941 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -320.9538 XXZZ= -93.8159 YYZZ= -361.4847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.7212 N-N= 5.689976548317D+02 E-N=-3.236258234011D+03 KE= 8.940916946086D+02 Symmetry A' KE= 6.875154434626D+02 Symmetry A" KE= 2.065762511459D+02 B after Tr= -0.123187 -0.158321 -0.069062 Rot= 1.000000 0.000259 -0.000017 -0.000424 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 Cl,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.47211017 B2=1.35535242 B3=1.42001343 B4=1.42001343 B5=1.35535242 B6=1.08318899 B7=1.08196056 B8=1.68763686 B9=1.08196056 B10=1.08318899 B11=1.59279854 B12=1.20525187 B13=1.20525187 B14=1.10779035 A1=120.82773337 A2=119.21721639 A3=122.42177753 A4=119.21721639 A5=121.31868428 A6=119.39650312 A7=118.77836912 A8=121.35962825 A9=117.83191665 A10=112.41982485 A11=115.38912691 A12=115.38912691 A13=106.89970205 D1=-4.28933304 D2=-0.3300344 D3=0.3300344 D4=-177.44062771 D5=-177.81806264 D6=-178.62227486 D7=177.6001587 D8=-173.14491997 D9=140.7625247 D10=23.87333137 D11=-158.30068563 D12=-111.14318619 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 6H5O2NCl(+1) para arenium nitration chlorobenzene Cs\\1,1\C,0.00576919 14,-0.0883421904,0.0070359737\C,0.0076347418,-0.0708109047,1.479040568 4\C,1.1661426265,0.0576836179,2.1706537691\C,2.3967945973,0.0839877485 ,1.4626693406\C,2.4641203957,-0.0265644775,0.0485676562\C,1.3161844451 ,-0.1557451948,-0.660329781\H,1.3299862322,-0.2836995409,-1.7358462094 \H,3.4304709669,-0.0363493802,-0.4379603257\Cl,3.8347290643,0.20896210 72,2.3372229737\H,1.1739190507,0.1101170739,3.2513150981\H,-0.94696506 09,-0.1359090205,1.9867805056\N,-1.0330936559,-1.1396799077,-0.5866476 063\O,-1.9492224878,-1.428426033,0.1413398262\O,-0.813790644,-1.502123 7285,-1.714997166\H,-0.477057673,0.8515675821,-0.3256009255\\Version=E S64L-G16RevC.01\State=1-A'\HF=-896.7803631\RMSD=6.257e-09\RMSF=4.358e- 05\Dipole=1.0438878,1.1903657,0.5912376\Quadrupole=3.4770516,-6.044497 4,2.5674458,-1.7573921,1.0298546,-0.7592172\PG=CS [SG(C2H1Cl1N1),X(C4H 4O2)]\\@ The archive entry for this job was punched. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 47 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 48 minutes 0.0 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 13:45:24 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-1704971/198792/Gau-1503825.chk" ----------------------------------------------------- C6H5O2NCl(+1) para arenium nitration chlorobenzene Cs ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0057691914,-0.0883421904,0.0070359737 C,0,0.0076347418,-0.0708109047,1.4790405684 C,0,1.1661426265,0.0576836179,2.1706537691 C,0,2.3967945973,0.0839877485,1.4626693406 C,0,2.4641203957,-0.0265644775,0.0485676562 C,0,1.3161844451,-0.1557451948,-0.660329781 H,0,1.3299862322,-0.2836995409,-1.7358462094 H,0,3.4304709669,-0.0363493802,-0.4379603257 Cl,0,3.8347290643,0.2089621072,2.3372229737 H,0,1.1739190507,0.1101170739,3.2513150981 H,0,-0.9469650609,-0.1359090205,1.9867805056 N,0,-1.0330936559,-1.1396799077,-0.5866476063 O,0,-1.9492224878,-1.428426033,0.1413398262 O,0,-0.813790644,-1.5021237285,-1.714997166 H,0,-0.477057673,0.8515675821,-0.3256009255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4721 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5928 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1078 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3554 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.42 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.082 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.42 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.6876 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.082 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2053 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2053 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.9186 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.4198 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.8997 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 112.4198 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 106.8997 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 99.4298 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8277 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.8319 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.3187 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2172 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.3596 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.3965 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.4218 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.7784 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.7784 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2172 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.3965 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.3596 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.8277 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.8319 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.3187 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 115.3891 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.3891 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.1783 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 8.5263 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.1449 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 140.7625 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -40.9087 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -111.1432 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 67.1856 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -8.5263 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 173.1449 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -140.7625 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 40.9087 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 111.1432 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -67.1856 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 23.8733 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -158.3007 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) 158.3007 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) -23.8733 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -88.913 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 88.913 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -4.2893 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 177.6002 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.4406 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -0.6699 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.33 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.6223 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 177.8181 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.4742 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.33 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -177.8181 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 178.6223 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.4742 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 4.2893 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -177.4406 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -177.6002 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 0.6699 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 0.005769 -0.088342 0.007036 2 6 0 0.007635 -0.070811 1.479041 3 6 0 1.166143 0.057684 2.170654 4 6 0 2.396795 0.083988 1.462669 5 6 0 2.464120 -0.026564 0.048568 6 6 0 1.316184 -0.155745 -0.660330 7 1 0 1.329986 -0.283700 -1.735846 8 1 0 3.430471 -0.036349 -0.437960 9 17 0 3.834729 0.208962 2.337223 10 1 0 1.173919 0.110117 3.251315 11 1 0 -0.946965 -0.135909 1.986781 12 7 0 -1.033094 -1.139680 -0.586648 13 8 0 -1.949222 -1.428426 0.141340 14 8 0 -0.813791 -1.502124 -1.714997 15 1 0 -0.477058 0.851568 -0.325601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472110 0.000000 3 C 2.459478 1.355352 0.000000 4 C 2.804562 2.394225 1.420013 0.000000 5 C 2.459478 2.842979 2.488994 1.420013 0.000000 6 C 1.472110 2.509267 2.842979 2.394225 1.355352 7 H 2.197579 3.482733 3.924809 3.391722 2.129909 8 H 3.453883 3.923250 3.455560 2.166878 1.081961 9 Cl 4.492115 3.932099 2.678056 1.687637 2.678056 10 H 3.453883 2.129298 1.081961 2.166878 3.455560 11 H 2.197579 1.083189 2.129909 3.391722 3.924809 12 N 1.592799 2.548071 3.724652 4.178660 3.724652 13 O 2.373996 2.731639 4.004015 4.787606 4.631568 14 O 2.373996 3.595174 4.631568 4.787606 4.004015 15 H 1.107790 2.083852 3.092191 3.470752 3.092191 6 7 8 9 10 6 C 0.000000 7 H 1.083189 0.000000 8 H 2.129298 2.481477 0.000000 9 Cl 3.932099 4.806906 2.815181 0.000000 10 H 3.923250 5.005120 4.327151 2.815181 0.000000 11 H 3.482733 4.366268 5.005120 4.806906 2.481477 12 N 2.548071 2.763604 4.600310 5.836399 4.600310 13 O 3.595174 3.948093 5.587000 6.399769 4.668305 14 O 2.731639 2.465922 4.668305 6.399769 5.587000 15 H 2.083852 2.557935 4.008716 5.108334 4.008716 11 12 13 14 15 11 H 0.000000 12 N 2.763604 0.000000 13 O 2.465922 1.205252 0.000000 14 O 3.948093 1.205252 2.177297 0.000000 15 H 2.557935 2.083840 2.753847 2.753847 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group CS[SG(C2HClN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379437 1.190971 -0.000000 2 6 0 0.281393 0.427171 1.254634 3 6 0 0.281393 -0.928143 1.244497 4 6 0 0.284831 -1.611995 0.000000 5 6 0 0.281393 -0.928143 -1.244497 6 6 0 0.281393 0.427171 -1.254634 7 1 0 0.237507 0.983282 -2.183134 8 1 0 0.248369 -1.498094 -2.163575 9 17 0 0.249231 -3.299256 0.000000 10 1 0 0.248369 -1.498094 2.163575 11 1 0 0.237507 0.983282 2.183134 12 7 0 -0.553976 2.481610 -0.000000 13 8 0 -0.840075 2.912450 1.088649 14 8 0 -0.840075 2.912450 -1.088649 15 1 0 1.371308 1.684319 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3862473 0.5887640 0.5194368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.9976548317 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.04D-06 NBF= 180 128 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 180 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198792/Gau-1503825.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') (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) = -896.780363103 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 308 NOA= 40 NOB= 40 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.16329817D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 3.25D-14 3.03D-09 XBig12= 3.02D+02 1.21D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.25D-14 3.03D-09 XBig12= 1.19D+02 4.13D+00. 33 vectors produced by pass 2 Test12= 3.25D-14 3.03D-09 XBig12= 3.22D+00 2.20D-01. 33 vectors produced by pass 3 Test12= 3.25D-14 3.03D-09 XBig12= 2.96D-02 2.36D-02. 33 vectors produced by pass 4 Test12= 3.25D-14 3.03D-09 XBig12= 1.16D-04 1.10D-03. 33 vectors produced by pass 5 Test12= 3.25D-14 3.03D-09 XBig12= 3.80D-07 5.95D-05. 27 vectors produced by pass 6 Test12= 3.25D-14 3.03D-09 XBig12= 8.86D-10 2.73D-06. 3 vectors produced by pass 7 Test12= 3.25D-14 3.03D-09 XBig12= 1.44D-12 1.09D-07. 2 vectors produced by pass 8 Test12= 3.25D-14 3.03D-09 XBig12= 2.41D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 33 vectors. Isotropic polarizability for W= 0.000000 103.87 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') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77619 -19.34934 -19.34932 -14.74191 -10.49678 Alpha occ. eigenvalues -- -10.45105 -10.42798 -10.42798 -10.40654 -10.40653 Alpha occ. eigenvalues -- -9.68999 -7.45440 -7.44637 -7.44316 -1.42857 Alpha occ. eigenvalues -- -1.26347 -1.12959 -1.07682 -0.99458 -0.98739 Alpha occ. eigenvalues -- -0.87592 -0.84316 -0.80882 -0.75640 -0.74283 Alpha occ. eigenvalues -- -0.71338 -0.71217 -0.69114 -0.68656 -0.66066 Alpha occ. eigenvalues -- -0.64506 -0.61767 -0.60104 -0.57842 -0.52205 Alpha occ. eigenvalues -- -0.52203 -0.50821 -0.49892 -0.48475 -0.48473 Alpha virt. eigenvalues -- -0.33969 -0.24681 -0.23362 -0.16964 -0.16167 Alpha virt. eigenvalues -- -0.14783 -0.11758 -0.11558 -0.10726 -0.09567 Alpha virt. eigenvalues -- -0.08637 -0.07878 -0.07616 -0.05877 -0.05847 Alpha virt. eigenvalues -- -0.04315 -0.04013 -0.02681 -0.01998 -0.01594 Alpha virt. eigenvalues -- -0.01106 -0.00723 -0.00660 0.00160 0.00491 Alpha virt. eigenvalues -- 0.02052 0.02612 0.02985 0.03488 0.03632 Alpha virt. eigenvalues -- 0.04448 0.05069 0.05575 0.05646 0.05899 Alpha virt. eigenvalues -- 0.06601 0.07258 0.07879 0.08288 0.08956 Alpha virt. eigenvalues -- 0.10520 0.11180 0.11736 0.11822 0.13280 Alpha virt. eigenvalues -- 0.14361 0.14645 0.15979 0.15980 0.17446 Alpha virt. eigenvalues -- 0.18504 0.19681 0.21323 0.22300 0.23237 Alpha virt. eigenvalues -- 0.24495 0.25006 0.25301 0.25622 0.26947 Alpha virt. eigenvalues -- 0.27774 0.27949 0.28991 0.29081 0.31277 Alpha virt. eigenvalues -- 0.31396 0.32352 0.32896 0.34608 0.35200 Alpha virt. eigenvalues -- 0.35533 0.36340 0.36623 0.37773 0.41935 Alpha virt. eigenvalues -- 0.43092 0.43092 0.43980 0.44319 0.46333 Alpha virt. eigenvalues -- 0.46829 0.48593 0.49528 0.50835 0.52297 Alpha virt. eigenvalues -- 0.52671 0.53096 0.55264 0.56791 0.57562 Alpha virt. eigenvalues -- 0.60748 0.61286 0.61921 0.63486 0.65032 Alpha virt. eigenvalues -- 0.65694 0.67181 0.71026 0.73897 0.74007 Alpha virt. eigenvalues -- 0.74067 0.75295 0.75953 0.83117 0.83565 Alpha virt. eigenvalues -- 0.87172 0.88887 0.90337 0.92388 0.93202 Alpha virt. eigenvalues -- 0.94187 0.95144 0.96941 0.97718 0.99216 Alpha virt. eigenvalues -- 1.00226 1.01525 1.02274 1.04137 1.04429 Alpha virt. eigenvalues -- 1.05771 1.08564 1.10238 1.11300 1.11390 Alpha virt. eigenvalues -- 1.12745 1.14410 1.16720 1.18826 1.22493 Alpha virt. eigenvalues -- 1.27967 1.29538 1.30260 1.32313 1.35253 Alpha virt. eigenvalues -- 1.37406 1.41347 1.43013 1.46564 1.46939 Alpha virt. eigenvalues -- 1.48954 1.52825 1.52888 1.56068 1.56405 Alpha virt. eigenvalues -- 1.57568 1.63220 1.63710 1.67128 1.74303 Alpha virt. eigenvalues -- 1.80435 1.84412 1.85655 1.89950 1.98054 Alpha virt. eigenvalues -- 2.00479 2.07178 2.09948 2.11404 2.14418 Alpha virt. eigenvalues -- 2.15840 2.16393 2.16861 2.17872 2.26288 Alpha virt. eigenvalues -- 2.27490 2.28745 2.31046 2.33204 2.35687 Alpha virt. eigenvalues -- 2.40039 2.41191 2.41729 2.44047 2.50082 Alpha virt. eigenvalues -- 2.53313 2.54209 2.54643 2.57337 2.59872 Alpha virt. eigenvalues -- 2.65035 2.65438 2.65664 2.71303 2.72390 Alpha virt. eigenvalues -- 2.78256 2.80408 2.83032 2.89894 2.93750 Alpha virt. eigenvalues -- 2.95150 2.96913 3.02691 3.05186 3.06082 Alpha virt. eigenvalues -- 3.06712 3.12440 3.13836 3.16819 3.19841 Alpha virt. eigenvalues -- 3.23907 3.25248 3.26894 3.30094 3.32149 Alpha virt. eigenvalues -- 3.34054 3.36138 3.36653 3.38897 3.41198 Alpha virt. eigenvalues -- 3.42534 3.45174 3.48930 3.50449 3.53602 Alpha virt. eigenvalues -- 3.56940 3.57823 3.59327 3.61480 3.64811 Alpha virt. eigenvalues -- 3.71397 3.71960 3.73114 3.83600 3.91646 Alpha virt. eigenvalues -- 4.05377 4.17921 4.22702 4.27819 4.36682 Alpha virt. eigenvalues -- 4.46602 4.55760 4.64703 4.66194 4.76781 Alpha virt. eigenvalues -- 4.81707 4.86949 4.87886 4.91592 4.94211 Alpha virt. eigenvalues -- 5.12160 5.22122 5.78642 6.16256 6.54808 Alpha virt. eigenvalues -- 6.59696 6.62810 6.63490 6.76153 6.79706 Alpha virt. eigenvalues -- 6.84691 6.98647 7.08542 7.09185 9.69678 Alpha virt. eigenvalues -- 23.41283 23.67193 23.68703 23.76638 23.82663 Alpha virt. eigenvalues -- 24.02685 25.67229 26.07087 27.21384 35.35903 Alpha virt. eigenvalues -- 49.75924 49.83617 215.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.701224 -0.625482 0.444280 -1.518488 0.444280 -0.625482 2 C -0.625482 8.449484 -0.308511 -0.322140 -1.236283 -0.392507 3 C 0.444280 -0.308511 10.284672 -0.616763 -2.589565 -1.236283 4 C -1.518488 -0.322140 -0.616763 8.783840 -0.616763 -0.322140 5 C 0.444280 -1.236283 -2.589565 -0.616763 10.284672 -0.308511 6 C -0.625482 -0.392507 -1.236283 -0.322140 -0.308511 8.449484 7 H -0.032652 0.014165 -0.007495 0.028171 -0.038631 0.397056 8 H 0.016416 -0.002145 0.014267 -0.053958 0.394761 -0.019841 9 Cl 0.042773 0.044987 0.295750 -0.550011 0.295750 0.044987 10 H 0.016416 -0.019841 0.394761 -0.053958 0.014267 -0.002145 11 H -0.032652 0.397056 -0.038631 0.028171 -0.007495 0.014165 12 N 0.012333 0.096375 -0.082700 0.034566 -0.082700 0.096375 13 O -0.165199 0.073540 0.122327 0.002067 -0.003505 -0.061464 14 O -0.165199 -0.061464 -0.003505 0.002067 0.122327 0.073540 15 H 0.357383 -0.015031 -0.011215 0.009836 -0.011215 -0.015031 7 8 9 10 11 12 1 C -0.032652 0.016416 0.042773 0.016416 -0.032652 0.012333 2 C 0.014165 -0.002145 0.044987 -0.019841 0.397056 0.096375 3 C -0.007495 0.014267 0.295750 0.394761 -0.038631 -0.082700 4 C 0.028171 -0.053958 -0.550011 -0.053958 0.028171 0.034566 5 C -0.038631 0.394761 0.295750 0.014267 -0.007495 -0.082700 6 C 0.397056 -0.019841 0.044987 -0.002145 0.014165 0.096375 7 H 0.455838 -0.003964 -0.000251 0.000037 -0.000155 -0.007797 8 H -0.003964 0.479013 -0.002672 -0.000007 0.000037 -0.000091 9 Cl -0.000251 -0.002672 16.563131 -0.002672 -0.000251 -0.000395 10 H 0.000037 -0.000007 -0.002672 0.479013 -0.003964 -0.000091 11 H -0.000155 0.000037 -0.000251 -0.003964 0.455838 -0.007797 12 N -0.007797 -0.000091 -0.000395 -0.000091 -0.007797 5.821883 13 O -0.000193 0.000030 0.000041 0.000097 0.002245 0.447156 14 O 0.002245 0.000097 0.000041 0.000030 -0.000193 0.447156 15 H -0.001003 -0.000193 -0.000129 -0.000193 -0.001003 0.001714 13 14 15 1 C -0.165199 -0.165199 0.357383 2 C 0.073540 -0.061464 -0.015031 3 C 0.122327 -0.003505 -0.011215 4 C 0.002067 0.002067 0.009836 5 C -0.003505 0.122327 -0.011215 6 C -0.061464 0.073540 -0.015031 7 H -0.000193 0.002245 -0.001003 8 H 0.000030 0.000097 -0.000193 9 Cl 0.000041 0.000041 -0.000129 10 H 0.000097 0.000030 -0.000193 11 H 0.002245 -0.000193 -0.001003 12 N 0.447156 0.447156 0.001714 13 O 7.760490 -0.043637 -0.006249 14 O -0.043637 7.760490 -0.006249 15 H -0.006249 -0.006249 0.470151 Mulliken charges: 1 1 C 0.130047 2 C -0.092202 3 C -0.661388 4 C 1.165502 5 C -0.661388 6 C -0.092202 7 H 0.194630 8 H 0.178250 9 Cl 0.268922 10 H 0.178250 11 H 0.194630 12 N 0.224015 13 O -0.127746 14 O -0.127746 15 H 0.228428 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358475 2 C 0.102427 3 C -0.483139 4 C 1.165502 5 C -0.483139 6 C 0.102427 9 Cl 0.268922 12 N 0.224015 13 O -0.127746 14 O -0.127746 APT charges: 1 1 C -0.350723 2 C 0.231340 3 C -0.377981 4 C 0.999181 5 C -0.377981 6 C 0.231340 7 H 0.131404 8 H 0.114533 9 Cl -0.265897 10 H 0.114533 11 H 0.131404 12 N 1.508619 13 O -0.642328 14 O -0.642328 15 H 0.194885 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155838 2 C 0.362744 3 C -0.263449 4 C 0.999181 5 C -0.263449 6 C 0.362744 9 Cl -0.265897 12 N 1.508619 13 O -0.642328 14 O -0.642328 Electronic spatial extent (au): = 1920.9256 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7237 Y= -3.3217 Z= -0.0000 Tot= 4.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3034 YY= -47.7986 ZZ= -50.2027 XY= 3.8036 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5352 YY= 4.9697 ZZ= 2.5655 XY= 3.8036 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7910 YYY= -54.2595 ZZZ= -0.0000 XYY= 15.1452 XXY= 4.4022 XXZ= -0.0000 XZZ= 2.9010 YZZ= -5.6861 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5658 YYYY= -1632.7207 ZZZZ= -320.7516 XXXY= 134.8938 XXXZ= 0.0000 YYYX= 156.8941 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -320.9538 XXZZ= -93.8159 YYZZ= -361.4847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.7212 N-N= 5.689976548317D+02 E-N=-3.236258232824D+03 KE= 8.940916946173D+02 Symmetry A' KE= 6.875154436640D+02 Symmetry A" KE= 2.065762509533D+02 Exact polarizability: 56.477 -12.475 161.074 0.000 0.000 94.062 Approx polarizability: 92.651 -16.021 278.557 0.000 -0.000 180.830 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 --- -11.6920 -3.0686 -2.9633 -0.0030 -0.0016 0.0012 Low frequencies --- 33.3590 58.6767 188.7890 Diagonal vibrational polarizability: 32.4464816 53.1615307 11.1408770 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 -- 33.3089 58.6759 188.7886 Red. masses -- 9.1648 9.6865 7.7467 Frc consts -- 0.0060 0.0196 0.1627 IR Inten -- 0.0451 5.7653 6.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 -0.21 -0.07 -0.00 0.00 0.00 -0.20 2 6 -0.17 -0.02 0.03 -0.29 -0.06 0.00 -0.09 0.04 -0.20 3 6 -0.18 -0.02 0.00 -0.21 -0.06 -0.00 -0.19 0.06 -0.13 4 6 -0.00 -0.00 -0.01 -0.09 -0.06 0.00 -0.00 0.00 -0.08 5 6 0.18 0.02 0.00 -0.21 -0.06 0.00 0.19 -0.06 -0.13 6 6 0.17 0.02 0.03 -0.29 -0.06 -0.00 0.09 -0.04 -0.20 7 1 0.30 0.03 0.03 -0.34 -0.05 0.01 0.16 -0.09 -0.23 8 1 0.32 0.04 -0.01 -0.21 -0.06 0.00 0.36 -0.11 -0.11 9 17 0.00 -0.00 -0.05 0.26 -0.07 0.00 0.00 0.00 0.18 10 1 -0.32 -0.04 -0.01 -0.21 -0.06 -0.00 -0.36 0.11 -0.11 11 1 -0.30 -0.03 0.03 -0.34 -0.05 -0.01 -0.16 0.09 -0.23 12 7 0.00 0.00 0.01 0.10 0.11 -0.00 0.00 -0.00 0.04 13 8 0.38 0.28 0.00 0.20 0.19 0.00 0.10 -0.23 0.17 14 8 -0.38 -0.28 0.00 0.20 0.19 -0.00 -0.10 0.23 0.17 15 1 -0.00 -0.00 0.20 -0.10 -0.29 -0.00 0.00 0.00 -0.20 4 5 6 A' A' A" Frequencies -- 197.5236 293.4679 319.4434 Red. masses -- 6.4091 8.5026 5.4154 Frc consts -- 0.1473 0.4314 0.3256 IR Inten -- 0.4885 17.0675 0.2008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.03 -0.00 -0.19 -0.07 -0.00 -0.00 0.00 0.11 2 6 -0.10 -0.05 -0.00 -0.22 0.03 0.05 -0.07 -0.12 0.00 3 6 0.30 -0.05 -0.01 0.07 0.06 0.05 0.12 -0.11 -0.22 4 6 0.27 -0.06 -0.00 0.12 0.16 0.00 0.00 -0.00 -0.26 5 6 0.30 -0.05 0.01 0.07 0.06 -0.05 -0.12 0.11 -0.22 6 6 -0.10 -0.05 0.00 -0.22 0.03 -0.05 0.07 0.12 0.00 7 1 -0.25 -0.06 0.00 -0.42 0.10 0.00 0.18 0.26 0.08 8 1 0.43 -0.05 -0.00 0.09 -0.01 -0.00 -0.21 0.25 -0.30 9 17 -0.12 -0.07 0.00 -0.03 0.24 0.00 -0.00 0.00 0.18 10 1 0.43 -0.05 0.00 0.09 -0.01 0.00 0.21 -0.25 -0.30 11 1 -0.25 -0.06 -0.00 -0.42 0.10 -0.00 -0.18 -0.26 0.08 12 7 -0.08 0.09 0.00 0.13 -0.26 -0.00 0.00 -0.00 0.06 13 8 0.01 0.16 0.00 0.14 -0.24 0.01 -0.06 0.10 0.00 14 8 0.01 0.16 -0.00 0.14 -0.24 -0.01 0.06 -0.10 0.00 15 1 -0.21 -0.09 -0.00 -0.03 -0.35 -0.00 -0.00 -0.00 0.25 7 8 9 A" A' A" Frequencies -- 357.7232 464.4196 480.6019 Red. masses -- 3.1527 4.8902 5.7625 Frc consts -- 0.2377 0.6214 0.7842 IR Inten -- 0.4109 0.7678 0.4552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.13 -0.20 -0.00 0.00 0.00 -0.13 2 6 0.19 -0.01 0.02 0.12 -0.14 0.06 -0.05 0.10 -0.18 3 6 -0.19 -0.01 -0.05 0.01 -0.12 0.06 0.05 0.10 0.00 4 6 0.00 0.00 -0.06 -0.18 0.04 0.00 0.00 -0.00 0.07 5 6 0.19 0.01 -0.05 0.01 -0.12 -0.06 -0.05 -0.10 0.00 6 6 -0.19 0.01 0.02 0.12 -0.14 -0.06 0.05 -0.10 -0.18 7 1 -0.51 0.05 0.05 0.46 -0.10 -0.06 0.35 -0.22 -0.27 8 1 0.33 0.04 -0.08 0.25 -0.22 -0.01 0.00 -0.23 0.08 9 17 -0.00 0.00 0.02 0.02 0.18 -0.00 -0.00 -0.00 -0.03 10 1 -0.33 -0.04 -0.08 0.25 -0.22 0.01 -0.00 0.23 0.08 11 1 0.51 -0.05 0.05 0.46 -0.10 0.06 -0.35 0.22 -0.27 12 7 0.00 -0.00 0.06 -0.14 -0.02 0.00 0.00 -0.00 0.22 13 8 -0.06 0.09 0.00 0.02 0.08 -0.01 -0.15 0.22 0.11 14 8 0.06 -0.09 0.00 0.02 0.08 0.01 0.15 -0.22 0.11 15 1 -0.00 -0.00 -0.21 -0.21 -0.04 -0.00 -0.00 0.00 -0.19 10 11 12 A' A" A' Frequencies -- 521.2446 599.4688 636.3907 Red. masses -- 3.9695 7.0740 3.8965 Frc consts -- 0.6354 1.4978 0.9298 IR Inten -- 6.5739 5.5502 41.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.11 -0.00 0.00 -0.00 0.15 0.01 -0.01 -0.00 2 6 -0.04 -0.11 0.00 -0.04 0.28 0.22 -0.07 -0.02 0.02 3 6 -0.04 -0.10 0.02 0.01 0.29 -0.19 0.08 -0.03 0.01 4 6 0.24 -0.01 0.00 -0.00 0.00 -0.15 -0.20 -0.00 0.00 5 6 -0.04 -0.10 -0.02 -0.01 -0.29 -0.19 0.08 -0.03 -0.01 6 6 -0.04 -0.11 -0.00 0.04 -0.28 0.22 -0.07 -0.02 -0.02 7 1 -0.39 -0.09 0.02 0.05 -0.14 0.30 0.12 -0.02 -0.04 8 1 -0.42 -0.15 0.02 -0.06 -0.17 -0.27 0.41 -0.05 -0.01 9 17 -0.02 0.11 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 10 1 -0.42 -0.15 -0.02 0.06 0.17 -0.27 0.41 -0.05 0.01 11 1 -0.39 -0.09 -0.02 -0.05 0.14 0.30 0.12 -0.02 0.04 12 7 0.04 0.10 0.00 0.00 0.00 0.00 0.31 0.18 0.00 13 8 -0.08 0.05 -0.03 0.01 -0.01 0.01 -0.13 -0.03 -0.02 14 8 -0.08 0.05 0.03 -0.01 0.01 0.01 -0.13 -0.03 0.02 15 1 0.21 -0.06 0.00 0.00 -0.00 -0.09 0.29 -0.55 0.00 13 14 15 A' A' A" Frequencies -- 719.3177 784.6443 792.5768 Red. masses -- 6.9914 4.3471 1.2436 Frc consts -- 2.1314 1.5769 0.4603 IR Inten -- 2.2750 9.1138 0.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.23 -0.00 -0.27 0.02 -0.00 -0.00 0.00 0.00 2 6 0.02 0.10 0.31 0.09 -0.00 0.02 0.08 -0.01 0.03 3 6 -0.03 0.07 0.26 -0.15 -0.01 -0.02 0.05 -0.01 0.00 4 6 0.09 0.20 0.00 0.31 -0.01 0.00 0.00 -0.00 -0.01 5 6 -0.03 0.07 -0.26 -0.15 -0.01 0.02 -0.05 0.01 0.00 6 6 0.02 0.10 -0.31 0.09 -0.00 -0.02 -0.08 0.01 0.03 7 1 0.02 0.38 -0.15 0.55 -0.06 -0.07 0.49 0.01 0.00 8 1 -0.11 -0.12 -0.14 -0.11 -0.02 0.03 0.44 0.04 -0.03 9 17 -0.01 -0.14 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 10 1 -0.11 -0.12 0.14 -0.11 -0.02 -0.03 -0.44 -0.04 -0.03 11 1 0.02 0.38 0.15 0.55 -0.06 0.07 -0.49 -0.01 0.00 12 7 0.02 -0.06 -0.00 0.12 0.16 0.00 0.00 0.00 -0.01 13 8 -0.04 0.05 -0.07 -0.02 -0.06 0.07 0.01 -0.01 -0.01 14 8 -0.04 0.05 0.07 -0.02 -0.06 -0.07 -0.01 0.01 -0.01 15 1 0.04 -0.26 -0.00 -0.13 -0.21 0.00 -0.00 -0.00 -0.30 16 17 18 A' A' A' Frequencies -- 827.8239 881.1260 898.0840 Red. masses -- 9.9550 2.2415 2.4012 Frc consts -- 4.0195 1.0253 1.1411 IR Inten -- 242.7145 59.2869 113.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.00 -0.12 0.20 0.00 0.11 0.23 0.00 2 6 -0.05 0.00 0.07 0.07 -0.02 0.10 -0.08 -0.02 0.11 3 6 0.07 -0.02 0.12 0.06 -0.05 0.02 -0.06 -0.05 0.03 4 6 -0.12 0.09 -0.00 -0.08 -0.02 0.00 0.06 -0.03 -0.00 5 6 0.07 -0.02 -0.12 0.06 -0.05 -0.02 -0.06 -0.05 -0.03 6 6 -0.05 0.00 -0.07 0.07 -0.02 -0.10 -0.08 -0.02 -0.11 7 1 -0.27 0.06 -0.03 -0.31 -0.15 -0.16 0.21 -0.21 -0.24 8 1 0.01 -0.11 -0.07 -0.51 -0.12 0.04 0.48 -0.15 0.00 9 17 0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 10 1 0.01 -0.11 0.07 -0.51 -0.12 -0.04 0.48 -0.15 -0.00 11 1 -0.27 0.06 0.03 -0.31 -0.15 0.16 0.21 -0.21 0.24 12 7 -0.21 0.42 0.00 0.07 -0.00 -0.00 -0.03 -0.05 -0.00 13 8 0.08 -0.15 0.36 -0.01 -0.00 -0.00 0.01 0.01 0.01 14 8 0.08 -0.15 -0.36 -0.01 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.12 0.38 0.00 -0.09 0.15 -0.00 0.07 0.28 0.00 19 20 21 A' A" A' Frequencies -- 996.4008 1002.0088 1038.3866 Red. masses -- 3.6049 1.2419 1.3878 Frc consts -- 2.1087 0.7347 0.8816 IR Inten -- 11.4285 1.2820 14.7076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.00 0.00 -0.00 0.02 0.03 0.03 -0.00 2 6 0.03 -0.04 -0.16 -0.04 0.00 -0.03 -0.09 -0.00 -0.02 3 6 -0.03 -0.06 0.27 0.09 0.02 -0.01 0.07 -0.00 0.03 4 6 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 5 6 -0.03 -0.06 -0.27 -0.09 -0.02 -0.01 0.07 -0.00 -0.03 6 6 0.03 -0.04 0.16 0.04 -0.00 -0.03 -0.09 -0.00 0.02 7 1 -0.09 0.19 0.31 -0.34 0.02 0.00 0.53 -0.03 -0.02 8 1 0.12 0.16 -0.43 0.53 -0.08 0.01 -0.42 0.05 -0.05 9 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.12 0.16 0.43 -0.53 0.08 0.01 -0.42 0.05 0.05 11 1 -0.09 0.19 -0.31 0.34 -0.02 0.00 0.53 -0.03 0.02 12 7 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.00 13 8 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 0.01 14 8 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 15 1 -0.07 0.17 0.00 0.00 -0.00 0.42 0.11 -0.15 -0.00 22 23 24 A" A' A' Frequencies -- 1085.9458 1115.8096 1125.1150 Red. masses -- 1.5414 3.1008 1.5409 Frc consts -- 1.0710 2.2746 1.1493 IR Inten -- 9.5573 294.6480 24.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.11 -0.01 0.02 0.00 0.00 -0.09 -0.00 2 6 0.10 -0.01 -0.06 -0.03 -0.06 -0.09 -0.04 0.02 0.03 3 6 -0.04 0.03 -0.03 0.01 -0.02 -0.02 0.02 0.01 0.00 4 6 -0.00 -0.00 0.04 0.00 0.37 0.00 -0.01 -0.12 -0.00 5 6 0.04 -0.03 -0.03 0.01 -0.02 0.02 0.02 0.01 -0.00 6 6 -0.10 0.01 -0.06 -0.03 -0.06 0.09 -0.04 0.02 -0.03 7 1 0.27 0.05 -0.06 0.10 -0.14 0.04 0.10 0.03 -0.03 8 1 -0.12 -0.21 0.08 -0.03 -0.37 0.25 -0.04 0.12 -0.07 9 17 0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.02 0.00 10 1 0.12 0.21 0.08 -0.03 -0.37 -0.25 -0.04 0.12 0.07 11 1 -0.27 -0.05 -0.06 0.10 -0.14 -0.04 0.10 0.03 0.03 12 7 -0.00 -0.00 -0.01 0.04 0.03 -0.00 0.06 0.06 -0.00 13 8 0.01 -0.01 -0.01 0.00 -0.02 -0.06 0.00 -0.03 -0.06 14 8 -0.01 0.01 -0.01 0.00 -0.02 0.06 0.00 -0.03 0.06 15 1 0.00 -0.00 0.81 -0.27 0.53 0.00 -0.47 0.82 0.00 25 26 27 A" A' A" Frequencies -- 1151.2422 1224.6033 1314.8414 Red. masses -- 1.1907 1.1871 1.6186 Frc consts -- 0.9298 1.0489 1.6486 IR Inten -- 1.9764 1.8616 17.2615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 0.00 0.03 -0.00 0.00 -0.00 0.17 2 6 -0.02 -0.04 -0.03 -0.01 0.05 0.00 -0.02 -0.04 -0.02 3 6 0.00 0.03 -0.03 0.00 -0.05 -0.01 0.00 -0.01 0.02 4 6 0.00 -0.00 0.06 -0.00 -0.06 0.00 0.00 0.00 -0.14 5 6 -0.00 -0.03 -0.03 0.00 -0.05 0.01 -0.00 0.01 0.02 6 6 0.02 0.04 -0.03 -0.01 0.05 -0.00 0.02 0.04 -0.02 7 1 -0.02 0.47 0.22 0.06 0.48 0.24 -0.07 -0.39 -0.27 8 1 -0.01 -0.33 0.15 -0.01 -0.39 0.22 0.00 -0.35 0.25 9 17 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 10 1 0.01 0.33 0.15 -0.01 -0.39 -0.22 -0.00 0.35 0.25 11 1 0.02 -0.47 0.22 0.06 0.48 -0.24 0.07 0.39 -0.27 12 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 13 8 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 14 8 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 1 -0.00 0.00 -0.41 0.00 0.04 -0.00 -0.00 0.00 -0.34 28 29 30 A' A" A" Frequencies -- 1360.0198 1362.9901 1459.7333 Red. masses -- 6.5942 2.5953 3.5778 Frc consts -- 7.1862 2.8407 4.4917 IR Inten -- 249.4700 3.6515 44.5271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.00 -0.00 0.00 0.26 0.00 -0.00 -0.10 2 6 0.02 0.07 -0.01 -0.01 0.04 -0.10 -0.01 -0.00 0.12 3 6 -0.00 -0.02 0.04 0.00 -0.01 -0.06 0.00 -0.15 -0.20 4 6 -0.00 -0.06 -0.00 0.00 -0.00 0.22 -0.00 -0.00 0.26 5 6 -0.00 -0.02 -0.04 -0.00 0.01 -0.06 -0.00 0.15 -0.20 6 6 0.02 0.07 0.01 0.01 -0.04 -0.10 0.01 0.00 0.12 7 1 -0.07 -0.15 -0.13 -0.08 -0.12 -0.15 -0.02 -0.38 -0.09 8 1 0.00 -0.16 0.04 0.01 0.44 -0.33 0.01 -0.45 0.16 9 17 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.16 -0.04 -0.01 -0.44 -0.33 -0.01 0.45 0.16 11 1 -0.07 -0.15 0.13 0.08 0.12 -0.15 0.02 0.38 -0.09 12 7 -0.26 0.31 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 13 8 0.10 -0.14 -0.28 0.01 -0.01 -0.01 -0.01 0.01 0.02 14 8 0.10 -0.14 0.28 -0.01 0.01 -0.01 0.01 -0.01 0.02 15 1 0.31 -0.60 0.00 0.00 -0.00 -0.40 -0.00 0.00 -0.02 31 32 33 A' A" A' Frequencies -- 1465.1017 1535.6480 1640.9003 Red. masses -- 1.7116 5.6353 5.6641 Frc consts -- 2.1646 7.8299 8.9856 IR Inten -- 119.4897 52.9421 253.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.00 -0.00 -0.00 0.09 -0.00 0.08 0.00 2 6 -0.01 -0.08 0.08 0.01 0.34 -0.09 -0.00 -0.31 0.05 3 6 0.00 -0.07 -0.09 -0.00 -0.28 0.04 0.00 0.32 0.05 4 6 0.00 0.10 0.00 -0.00 0.00 -0.12 -0.00 -0.12 0.00 5 6 0.00 -0.07 0.09 0.00 0.28 0.04 0.00 0.32 -0.05 6 6 -0.01 -0.08 -0.08 -0.01 -0.34 -0.09 -0.00 -0.31 -0.05 7 1 0.03 0.40 0.20 0.01 0.29 0.32 0.02 0.23 0.30 8 1 0.00 0.46 -0.23 0.02 -0.09 0.30 0.01 -0.21 0.31 9 17 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 10 1 0.00 0.46 0.23 -0.02 0.09 0.30 0.01 -0.21 -0.31 11 1 0.03 0.40 -0.20 -0.01 -0.29 0.32 0.02 0.23 -0.30 12 7 -0.03 0.03 -0.00 -0.00 0.00 -0.01 -0.02 0.04 0.00 13 8 0.01 -0.01 -0.02 0.00 -0.00 0.01 0.01 -0.01 -0.02 14 8 0.01 -0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 0.02 15 1 0.03 0.01 0.00 -0.00 0.00 0.08 0.00 0.01 -0.00 34 35 36 A" A' A" Frequencies -- 1676.4562 2932.7506 3199.4541 Red. masses -- 14.1140 1.0769 1.0889 Frc consts -- 23.3714 5.4573 6.5674 IR Inten -- 312.3331 57.4517 4.9007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 -0.07 -0.04 0.00 0.00 -0.00 0.00 2 6 -0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.03 -0.04 3 6 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.03 4 6 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.03 6 6 0.01 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 0.03 -0.04 7 1 -0.01 -0.09 0.01 0.00 -0.01 0.01 0.02 -0.30 0.51 8 1 -0.01 -0.06 0.03 -0.00 0.00 0.00 -0.01 -0.20 -0.32 9 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.01 0.06 0.03 -0.00 0.00 -0.00 0.01 0.20 -0.32 11 1 0.01 0.09 0.01 0.00 -0.01 -0.01 -0.02 0.30 0.51 12 7 0.00 -0.00 0.82 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 8 0.09 -0.13 -0.34 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 -0.09 0.13 -0.34 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.07 0.88 0.46 -0.00 -0.00 0.00 -0.00 37 38 39 A' A" A' Frequencies -- 3199.9636 3210.3956 3212.0333 Red. masses -- 1.0909 1.0965 1.0985 Frc consts -- 6.5815 6.6583 6.6776 IR Inten -- 21.4390 35.4841 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.03 0.04 0.00 -0.02 -0.03 -0.00 0.02 0.03 3 6 0.00 0.02 -0.03 0.00 0.03 -0.04 -0.00 -0.03 0.04 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.02 0.03 -0.00 -0.03 -0.04 -0.00 -0.03 -0.04 6 6 -0.00 0.03 -0.04 -0.00 0.02 -0.03 -0.00 0.02 -0.03 7 1 0.02 -0.30 0.50 0.01 -0.19 0.32 0.02 -0.20 0.34 8 1 -0.01 -0.21 -0.34 0.02 0.31 0.51 0.02 0.31 0.50 9 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 -0.21 0.34 -0.02 -0.31 0.51 0.02 0.31 -0.50 11 1 0.02 -0.30 -0.50 -0.01 0.19 0.32 0.02 -0.20 -0.34 12 7 -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 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.962015 3065.305036 3474.419502 X -0.157038 -0.000000 0.987593 Y 0.987593 0.000000 0.157038 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16251 0.02826 0.02493 Rotational constants (GHZ): 3.38625 0.58876 0.51944 Zero-point vibrational energy 271339.5 (Joules/Mol) 64.85171 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.92 84.42 271.62 284.19 422.23 (Kelvin) 459.61 514.68 668.20 691.48 749.95 862.50 915.62 1034.94 1128.93 1140.34 1191.05 1267.74 1292.14 1433.60 1441.67 1494.01 1562.43 1605.40 1618.79 1656.38 1761.93 1891.76 1956.77 1961.04 2100.23 2107.95 2209.46 2360.89 2412.05 4219.57 4603.30 4604.03 4619.04 4621.40 Zero-point correction= 0.103348 (Hartree/Particle) Thermal correction to Energy= 0.111903 Thermal correction to Enthalpy= 0.112847 Thermal correction to Gibbs Free Energy= 0.068006 Sum of electronic and zero-point Energies= -896.677015 Sum of electronic and thermal Energies= -896.668460 Sum of electronic and thermal Enthalpies= -896.667516 Sum of electronic and thermal Free Energies= -896.712358 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.220 31.124 94.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.119 Vibrational 68.443 25.162 23.177 Vibration 1 0.594 1.983 5.622 Vibration 2 0.596 1.974 4.501 Vibration 3 0.633 1.855 2.240 Vibration 4 0.637 1.843 2.156 Vibration 5 0.688 1.686 1.454 Vibration 6 0.705 1.636 1.313 Vibration 7 0.733 1.559 1.132 Vibration 8 0.822 1.329 0.753 Vibration 9 0.837 1.293 0.708 Vibration 10 0.876 1.203 0.607 Vibration 11 0.958 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.524364D-31 -31.280367 -72.025707 Total V=0 0.180413D+17 16.256268 37.431440 Vib (Bot) 0.787622D-45 -45.103682 -103.855066 Vib (Bot) 1 0.621460D+01 0.793413 1.826902 Vib (Bot) 2 0.351991D+01 0.546532 1.258436 Vib (Bot) 3 0.106059D+01 0.025549 0.058829 Vib (Bot) 4 0.101043D+01 0.004504 0.010371 Vib (Bot) 5 0.650394D+00 -0.186823 -0.430177 Vib (Bot) 6 0.588664D+00 -0.230133 -0.529900 Vib (Bot) 7 0.513156D+00 -0.289751 -0.667176 Vib (Bot) 8 0.364896D+00 -0.437831 -1.008144 Vib (Bot) 9 0.347814D+00 -0.458653 -1.056088 Vib (Bot) 10 0.309316D+00 -0.509598 -1.173392 Vib (Bot) 11 0.249222D+00 -0.603413 -1.389410 Vib (V=0) 0.270990D+03 2.432953 5.602081 Vib (V=0) 1 0.673469D+01 0.828317 1.907271 Vib (V=0) 2 0.405525D+01 0.608017 1.400012 Vib (V=0) 3 0.167254D+01 0.223378 0.514346 Vib (V=0) 4 0.162737D+01 0.211486 0.486964 Vib (V=0) 5 0.132037D+01 0.120697 0.277915 Vib (V=0) 6 0.127235D+01 0.104607 0.240866 Vib (V=0) 7 0.121647D+01 0.085101 0.195953 Vib (V=0) 8 0.111899D+01 0.048826 0.112427 Vib (V=0) 9 0.110908D+01 0.044962 0.103528 Vib (V=0) 10 0.108794D+01 0.036606 0.084288 Vib (V=0) 11 0.105867D+01 0.024760 0.057013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.852848D+06 5.930872 13.656337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093090 -0.000052864 -0.000054840 2 6 0.000032966 0.000013871 0.000007193 3 6 -0.000033821 -0.000003863 0.000001795 4 6 -0.000130625 -0.000014809 -0.000079309 5 6 -0.000013967 -0.000005152 -0.000030666 6 6 0.000021922 0.000014588 0.000025249 7 1 0.000008333 0.000000854 -0.000014736 8 1 0.000015794 0.000002156 -0.000004078 9 17 0.000139747 0.000008408 0.000085142 10 1 0.000003654 0.000002944 0.000015771 11 1 -0.000009273 0.000001996 0.000014048 12 7 0.000075116 0.000061357 0.000043509 13 8 -0.000031283 -0.000014679 0.000014989 14 8 -0.000001458 -0.000016614 -0.000033773 15 1 0.000015985 0.000001807 0.000009705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139747 RMS 0.000043584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163789 RMS 0.000022742 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 --- 0.00078 0.00417 0.01125 0.01199 0.01970 Eigenvalues --- 0.02084 0.02165 0.02373 0.03222 0.04024 Eigenvalues --- 0.04215 0.05073 0.07582 0.11222 0.11310 Eigenvalues --- 0.11656 0.12235 0.12728 0.15942 0.17846 Eigenvalues --- 0.17873 0.18982 0.21066 0.25881 0.27365 Eigenvalues --- 0.29257 0.29975 0.32413 0.35826 0.35959 Eigenvalues --- 0.36203 0.36250 0.36259 0.37008 0.40235 Eigenvalues --- 0.46587 0.55124 0.62578 0.81715 Angle between quadratic step and forces= 53.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021495 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78189 0.00003 0.00000 0.00016 0.00016 2.78205 R2 2.78189 0.00003 0.00000 0.00016 0.00016 2.78205 R3 3.00995 -0.00006 0.00000 -0.00080 -0.00080 3.00916 R4 2.09342 -0.00001 0.00000 0.00000 0.00000 2.09342 R5 2.56124 -0.00001 0.00000 -0.00003 -0.00003 2.56122 R6 2.04693 0.00001 0.00000 0.00004 0.00004 2.04697 R7 2.68344 0.00002 0.00000 0.00000 0.00000 2.68344 R8 2.04461 0.00002 0.00000 0.00004 0.00004 2.04465 R9 2.68344 0.00002 0.00000 0.00000 0.00000 2.68344 R10 3.18917 0.00016 0.00000 0.00058 0.00058 3.18976 R11 2.56124 -0.00001 0.00000 -0.00003 -0.00003 2.56122 R12 2.04461 0.00002 0.00000 0.00004 0.00004 2.04465 R13 2.04693 0.00001 0.00000 0.00004 0.00004 2.04697 R14 2.27760 0.00004 0.00000 0.00010 0.00010 2.27770 R15 2.27760 0.00004 0.00000 0.00010 0.00010 2.27770 A1 2.04061 -0.00001 0.00000 -0.00010 -0.00010 2.04051 A2 1.96210 0.00000 0.00000 0.00009 0.00009 1.96219 A3 1.86575 -0.00000 0.00000 -0.00024 -0.00024 1.86551 A4 1.96210 0.00000 0.00000 0.00009 0.00009 1.96219 A5 1.86575 -0.00000 0.00000 -0.00024 -0.00024 1.86551 A6 1.73538 0.00001 0.00000 0.00044 0.00044 1.73582 A7 2.10884 0.00001 0.00000 0.00008 0.00008 2.10892 A8 2.05655 0.00000 0.00000 0.00000 0.00000 2.05656 A9 2.11741 -0.00001 0.00000 -0.00008 -0.00008 2.11733 A10 2.08073 -0.00001 0.00000 -0.00006 -0.00006 2.08067 A11 2.11813 0.00001 0.00000 0.00006 0.00006 2.11818 A12 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A13 2.13666 0.00001 0.00000 0.00011 0.00011 2.13678 A14 2.07307 -0.00000 0.00000 -0.00006 -0.00006 2.07302 A15 2.07307 -0.00000 0.00000 -0.00006 -0.00006 2.07302 A16 2.08073 -0.00001 0.00000 -0.00006 -0.00006 2.08067 A17 2.08386 -0.00000 0.00000 0.00000 0.00000 2.08386 A18 2.11813 0.00001 0.00000 0.00006 0.00006 2.11818 A19 2.10884 0.00001 0.00000 0.00008 0.00008 2.10892 A20 2.05655 0.00000 0.00000 0.00000 0.00000 2.05656 A21 2.11741 -0.00001 0.00000 -0.00008 -0.00008 2.11733 A22 2.01392 0.00001 0.00000 0.00008 0.00008 2.01400 A23 2.01392 0.00001 0.00000 0.00008 0.00008 2.01400 A24 2.25459 -0.00002 0.00000 -0.00016 -0.00016 2.25442 D1 0.14881 -0.00001 0.00000 -0.00032 -0.00032 0.14849 D2 -3.02195 -0.00001 0.00000 -0.00028 -0.00028 -3.02223 D3 2.45677 -0.00001 0.00000 -0.00019 -0.00019 2.45658 D4 -0.71399 -0.00000 0.00000 -0.00015 -0.00015 -0.71414 D5 -1.93981 0.00000 0.00000 0.00024 0.00024 -1.93957 D6 1.17261 0.00001 0.00000 0.00028 0.00028 1.17289 D7 -0.14881 0.00001 0.00000 0.00032 0.00032 -0.14849 D8 3.02195 0.00001 0.00000 0.00028 0.00028 3.02223 D9 -2.45677 0.00001 0.00000 0.00019 0.00019 -2.45658 D10 0.71399 0.00000 0.00000 0.00015 0.00015 0.71414 D11 1.93981 -0.00000 0.00000 -0.00024 -0.00024 1.93957 D12 -1.17261 -0.00001 0.00000 -0.00028 -0.00028 -1.17289 D13 0.41667 0.00000 0.00000 -0.00004 -0.00004 0.41663 D14 -2.76287 0.00000 0.00000 0.00001 0.00001 -2.76286 D15 2.76287 -0.00000 0.00000 -0.00001 -0.00001 2.76286 D16 -0.41667 -0.00000 0.00000 0.00004 0.00004 -0.41663 D17 -1.55182 -0.00000 0.00000 -0.00002 -0.00002 -1.55185 D18 1.55182 0.00000 0.00000 0.00002 0.00002 1.55185 D19 -0.07486 0.00000 0.00000 -0.00001 -0.00001 -0.07487 D20 3.09971 0.00000 0.00000 0.00003 0.00003 3.09974 D21 3.09692 -0.00000 0.00000 -0.00005 -0.00005 3.09687 D22 -0.01169 -0.00000 0.00000 -0.00001 -0.00001 -0.01170 D23 -0.00576 0.00000 0.00000 0.00035 0.00035 -0.00541 D24 -3.11755 0.00000 0.00000 0.00032 0.00032 -3.11723 D25 3.10351 0.00000 0.00000 0.00031 0.00031 3.10382 D26 -0.00828 0.00000 0.00000 0.00028 0.00028 -0.00800 D27 0.00576 -0.00000 0.00000 -0.00035 -0.00035 0.00541 D28 -3.10351 -0.00000 0.00000 -0.00031 -0.00031 -3.10382 D29 3.11755 -0.00000 0.00000 -0.00032 -0.00032 3.11723 D30 0.00828 -0.00000 0.00000 -0.00028 -0.00028 0.00800 D31 0.07486 -0.00000 0.00000 0.00001 0.00001 0.07487 D32 -3.09692 0.00000 0.00000 0.00005 0.00005 -3.09687 D33 -3.09971 -0.00000 0.00000 -0.00003 -0.00003 -3.09974 D34 0.01169 0.00000 0.00000 0.00001 0.00001 0.01170 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.015746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4721 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5928 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.1078 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3554 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.42 -DE/DX = 0.0 ! ! R8 R(3,10) 1.082 -DE/DX = 0.0 ! ! R9 R(4,5) 1.42 -DE/DX = 0.0 ! ! R10 R(4,9) 1.6876 -DE/DX = 0.0002 ! ! R11 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R12 R(5,8) 1.082 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2053 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.9186 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.4198 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.8997 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.4198 -DE/DX = 0.0 ! ! A5 A(6,1,15) 106.8997 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.4298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8277 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.8319 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3187 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2172 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.3596 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3965 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4218 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7784 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.7784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2172 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3965 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.3596 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8277 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.8319 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3187 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.3891 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.3891 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.1783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 8.5263 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.1449 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 140.7625 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -40.9087 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -111.1432 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 67.1856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.5263 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.1449 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -140.7625 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 40.9087 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 111.1432 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -67.1856 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 23.8733 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -158.3007 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 158.3007 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -23.8733 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -88.913 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 88.913 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.2893 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.6002 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4406 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.6699 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.33 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.6223 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.8181 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.4742 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.33 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.8181 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.6223 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.4742 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.2893 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.4406 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.6002 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.6699 -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 0.169004D+01 0.429565D+01 0.143287D+02 x 0.104389D+01 0.265330D+01 0.885044D+01 y 0.119037D+01 0.302561D+01 0.100923D+02 z 0.591237D+00 0.150277D+01 0.501272D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.103871D+03 0.153921D+02 0.171260D+02 aniso 0.942808D+02 0.139710D+02 0.155448D+02 xx 0.141078D+03 0.209057D+02 0.232607D+02 yx 0.182824D+02 0.270917D+01 0.301436D+01 yy 0.598246D+02 0.886510D+01 0.986375D+01 zx 0.280320D+02 0.415392D+01 0.462186D+01 zy 0.125417D+02 0.185849D+01 0.206784D+01 zz 0.110710D+03 0.164055D+02 0.182536D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05341368 -0.11846582 -0.10619927 6 -1.67289948 -2.05790703 0.89244733 6 -0.98793886 -3.53047414 2.87293979 6 1.49071038 -3.30623585 3.87635717 6 3.29988961 -1.59718484 2.87293979 6 2.64985304 -0.10887123 0.89244733 1 4.00186708 1.16131819 0.02722975 1 5.18373795 -1.54986724 3.66622597 17 2.34307685 -5.19669333 6.29925968 1 -2.27070986 -4.91091685 3.66622597 1 -3.51996943 -2.23011553 0.02722975 7 -0.02159602 0.04789767 -3.11061501 8 -1.93737865 -0.70819964 -4.08300231 8 1.81348450 0.98298359 -4.08300231 1 -0.78530984 1.74173306 0.36136019 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169004D+01 0.429565D+01 0.143287D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169004D+01 0.429565D+01 0.143287D+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 0.103871D+03 0.153921D+02 0.171260D+02 aniso 0.942808D+02 0.139710D+02 0.155448D+02 xx 0.927498D+02 0.137441D+02 0.152924D+02 yx 0.290970D+01 0.431173D+00 0.479745D+00 yy 0.876083D+02 0.129822D+02 0.144447D+02 zx 0.200753D+02 0.297485D+01 0.330997D+01 zy -0.445248D+02 -0.659790D+01 -0.734115D+01 zz 0.131255D+03 0.194499D+02 0.216410D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C6H5O2NCl(+1) para arenium nitration chlorobenz ene Cs\\1,1\C,0.0057691914,-0.0883421904,0.0070359737\C,0.0076347418,- 0.0708109047,1.4790405684\C,1.1661426265,0.0576836179,2.1706537691\C,2 .3967945973,0.0839877485,1.4626693406\C,2.4641203957,-0.0265644775,0.0 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archive entry for this job was punched. IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 26 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 27 minutes 4.4 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 14:12:28 2024.