Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513585/Gau-31526.inp" -scrdir="/scratch/webmo-13362/513585/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31527. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C7H5O3Cl mcPBA syn anti conformer 2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 9 B9 8 A8 5 D7 0 H 10 B10 9 A9 8 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 Cl 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39594 B2 1.39539 B3 1.39175 B4 1.40172 B5 1.39237 B6 1.08438 B7 1.49529 B8 1.3688 B9 1.45029 B10 0.97524 B11 1.20453 B12 1.08285 B13 1.75787 B14 1.0848 B15 1.086 A1 119.05871 A2 121.44742 A3 118.90762 A4 120.48071 A5 121.42825 A6 116.86031 A7 110.0493 A8 109.28324 A9 97.10998 A10 125.55605 A11 120.99111 A12 119.18386 A13 120.98241 A14 119.50847 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 -180. D8 -180. D9 -180. D10 180. D11 180. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 estimate D2E/DX2 ! ! R2 R(1,6) 1.3924 estimate D2E/DX2 ! ! R3 R(1,16) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,15) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.3918 estimate D2E/DX2 ! ! R7 R(3,14) 1.7579 estimate D2E/DX2 ! ! R8 R(4,5) 1.4017 estimate D2E/DX2 ! ! R9 R(4,13) 1.0829 estimate D2E/DX2 ! ! R10 R(5,6) 1.4004 estimate D2E/DX2 ! ! R11 R(5,8) 1.4953 estimate D2E/DX2 ! ! R12 R(6,7) 1.0844 estimate D2E/DX2 ! ! R13 R(8,9) 1.3688 estimate D2E/DX2 ! ! R14 R(8,12) 1.2045 estimate D2E/DX2 ! ! R15 R(9,10) 1.4503 estimate D2E/DX2 ! ! R16 R(10,11) 0.9752 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4807 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.5085 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0108 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0587 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.9824 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.9589 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4474 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.3687 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.1839 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.9076 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.1013 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.9911 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.252 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.8877 estimate D2E/DX2 ! ! A15 A(6,5,8) 116.8603 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8535 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.4283 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.7182 estimate D2E/DX2 ! ! A19 A(5,8,9) 110.0493 estimate D2E/DX2 ! ! A20 A(5,8,12) 125.556 estimate D2E/DX2 ! ! A21 A(9,8,12) 124.3946 estimate D2E/DX2 ! ! A22 A(8,9,10) 109.2832 estimate D2E/DX2 ! ! A23 A(9,10,11) 97.11 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 80 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 1.395939 3 6 0 1.219742 0.000000 2.073688 4 6 0 2.431133 0.000000 1.388486 5 6 0 2.416791 0.000000 -0.013162 6 6 0 1.199943 0.000000 -0.706277 7 1 0 1.217876 0.000000 -1.790507 8 6 0 3.664066 0.000000 -0.837899 9 8 0 3.346277 0.000000 -2.169301 10 8 0 4.566601 0.000000 -2.952972 11 1 0 4.145244 0.000000 -3.832495 12 8 0 4.788820 0.000000 -0.406821 13 1 0 3.365060 0.000000 1.936524 14 17 0 1.229253 0.000000 3.831528 15 1 0 -0.930025 0.000000 1.954366 16 1 0 -0.945128 0.000000 -0.534912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.405816 1.395390 0.000000 4 C 2.799697 2.431145 1.391751 0.000000 5 C 2.416827 2.797579 2.405799 1.401722 0.000000 6 C 1.392369 2.420573 2.780035 2.429786 1.400402 7 H 2.165441 3.411255 3.864195 3.402645 2.143911 8 C 3.758650 4.291318 3.801586 2.544978 1.495287 9 O 3.987911 4.889632 4.746062 3.673600 2.347952 10 O 5.438188 6.306098 6.038938 4.838231 3.642000 11 H 5.645446 6.672299 6.591021 5.495163 4.192237 12 O 4.806069 5.116907 4.346406 2.963412 2.404472 13 H 3.882493 3.408205 2.149699 1.082850 2.168061 14 Cl 4.023887 2.728215 1.757866 2.722677 4.023915 15 H 2.164369 1.084798 2.153075 3.408461 3.882312 16 H 1.086001 2.149756 3.389904 3.885692 3.402164 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.467635 2.625130 0.000000 9 O 2.597535 2.161845 1.368803 0.000000 10 O 4.047471 3.544755 2.299588 1.450286 0.000000 11 H 4.295118 3.569202 3.033008 1.845145 0.975245 12 O 3.601348 3.829651 1.204533 2.277557 2.555830 13 H 3.416449 4.301298 2.790489 4.105868 5.034965 14 Cl 4.537899 5.622047 5.266105 6.363312 7.560908 15 H 3.408194 4.317123 5.376096 5.940655 7.368504 16 H 2.151905 2.501020 4.619141 4.592100 6.018818 11 12 13 14 15 11 H 0.000000 12 O 3.485603 0.000000 13 H 5.821535 2.741963 0.000000 14 Cl 8.200015 5.534810 2.855295 0.000000 15 H 7.697150 6.187115 4.295122 2.861157 0.000000 16 H 6.065141 5.735378 4.968472 4.877882 2.489324 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200542 -0.506327 -0.000000 2 6 0 1.630266 -1.780467 -0.000000 3 6 0 0.240073 -1.900785 -0.000000 4 6 0 -0.585699 -0.780485 0.000000 5 6 0 0.000000 0.493006 0.000000 6 6 0 1.393829 0.628532 -0.000000 7 1 0 1.820397 1.625486 -0.000000 8 6 0 -0.801521 1.755325 0.000000 9 8 0 0.032452 2.840734 0.000000 10 8 0 -0.761246 4.054560 0.000000 11 1 0 -0.017347 4.685207 0.000000 12 8 0 -2.004242 1.821350 0.000000 13 1 0 -1.662025 -0.899173 0.000000 14 17 0 -0.486730 -3.501363 -0.000000 15 1 0 2.251012 -2.670108 -0.000000 16 1 0 3.281730 -0.404196 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3361781 0.4785091 0.3971605 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.9361293487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.54D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.529274567 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55716 -19.25629 -19.23539 -19.14754 -10.33102 Alpha occ. eigenvalues -- -10.26821 -10.22915 -10.22217 -10.22216 -10.21750 Alpha occ. eigenvalues -- -10.21518 -9.47343 -7.23747 -7.22766 -7.22733 Alpha occ. eigenvalues -- -1.16942 -1.05339 -0.95367 -0.90394 -0.85110 Alpha occ. eigenvalues -- -0.78238 -0.75256 -0.66724 -0.62191 -0.59029 Alpha occ. eigenvalues -- -0.55719 -0.52890 -0.50594 -0.48148 -0.48096 Alpha occ. eigenvalues -- -0.46178 -0.44977 -0.44633 -0.41030 -0.39339 Alpha occ. eigenvalues -- -0.38965 -0.37722 -0.37072 -0.34144 -0.32193 Alpha occ. eigenvalues -- -0.28907 -0.28534 -0.27733 -0.26016 Alpha virt. eigenvalues -- -0.06098 -0.02591 -0.01278 0.02214 0.04387 Alpha virt. eigenvalues -- 0.06627 0.10478 0.14310 0.15038 0.15375 Alpha virt. eigenvalues -- 0.17747 0.21653 0.24769 0.25915 0.27106 Alpha virt. eigenvalues -- 0.29154 0.33748 0.37235 0.38998 0.40139 Alpha virt. eigenvalues -- 0.42384 0.43651 0.49670 0.50165 0.51152 Alpha virt. eigenvalues -- 0.53330 0.54061 0.54655 0.57909 0.58418 Alpha virt. eigenvalues -- 0.58786 0.59750 0.60755 0.61758 0.63410 Alpha virt. eigenvalues -- 0.67089 0.67695 0.74341 0.74513 0.74790 Alpha virt. eigenvalues -- 0.75335 0.80197 0.80662 0.81544 0.82947 Alpha virt. eigenvalues -- 0.84213 0.85796 0.86513 0.87105 0.88966 Alpha virt. eigenvalues -- 0.91182 0.91548 0.93770 0.95157 0.95326 Alpha virt. eigenvalues -- 0.96791 0.99444 1.05445 1.06012 1.07324 Alpha virt. eigenvalues -- 1.09289 1.10312 1.18270 1.21151 1.22136 Alpha virt. eigenvalues -- 1.22675 1.24339 1.28079 1.32860 1.35447 Alpha virt. eigenvalues -- 1.36696 1.39008 1.42848 1.44358 1.45368 Alpha virt. eigenvalues -- 1.45852 1.46074 1.51436 1.53705 1.57260 Alpha virt. eigenvalues -- 1.64304 1.69352 1.71769 1.75287 1.75483 Alpha virt. eigenvalues -- 1.79709 1.81799 1.86664 1.87924 1.89422 Alpha virt. eigenvalues -- 1.90817 1.94567 1.98845 2.01613 2.02629 Alpha virt. eigenvalues -- 2.06388 2.11712 2.12506 2.12909 2.13646 Alpha virt. eigenvalues -- 2.18135 2.24658 2.25699 2.27464 2.30139 Alpha virt. eigenvalues -- 2.38073 2.40731 2.45109 2.48816 2.54463 Alpha virt. eigenvalues -- 2.59329 2.60012 2.62933 2.70109 2.71298 Alpha virt. eigenvalues -- 2.71900 2.73763 2.82814 2.88224 2.96709 Alpha virt. eigenvalues -- 3.00290 3.11464 3.19369 3.38707 3.56006 Alpha virt. eigenvalues -- 3.93512 4.03921 4.08047 4.08992 4.21676 Alpha virt. eigenvalues -- 4.26488 4.32388 4.39914 4.51912 4.69114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888513 0.526013 -0.021677 -0.038292 -0.015041 0.505505 2 C 0.526013 4.915369 0.523536 -0.045559 -0.031950 -0.035428 3 C -0.021677 0.523536 4.982685 0.472272 -0.013318 -0.036587 4 C -0.038292 -0.045559 0.472272 5.080238 0.490386 -0.078717 5 C -0.015041 -0.031950 -0.013318 0.490386 4.894169 0.503114 6 C 0.505505 -0.035428 -0.036587 -0.078717 0.503114 5.009855 7 H -0.040604 0.004402 0.000293 0.005553 -0.035155 0.354806 8 C 0.003536 0.000571 0.005811 -0.038743 0.346536 -0.043476 9 O 0.000416 -0.000001 -0.000039 0.004921 -0.069696 -0.009356 10 O -0.000001 0.000000 0.000000 -0.000037 0.002231 0.000270 11 H -0.000001 0.000000 -0.000000 -0.000000 -0.000091 -0.000086 12 O -0.000084 -0.000001 0.000606 0.003836 -0.075572 0.003601 13 H 0.000167 0.004196 -0.042755 0.358267 -0.036383 0.005206 14 Cl 0.004441 -0.066343 0.243186 -0.066682 0.003971 0.000555 15 H -0.037579 0.362432 -0.041665 0.004441 0.000410 0.004428 16 H 0.360388 -0.041621 0.004361 0.000893 0.003356 -0.036338 7 8 9 10 11 12 1 C -0.040604 0.003536 0.000416 -0.000001 -0.000001 -0.000084 2 C 0.004402 0.000571 -0.000001 0.000000 0.000000 -0.000001 3 C 0.000293 0.005811 -0.000039 0.000000 -0.000000 0.000606 4 C 0.005553 -0.038743 0.004921 -0.000037 -0.000000 0.003836 5 C -0.035155 0.346536 -0.069696 0.002231 -0.000091 -0.075572 6 C 0.354806 -0.043476 -0.009356 0.000270 -0.000086 0.003601 7 H 0.547513 -0.014899 0.014782 -0.000228 -0.000063 0.000171 8 C -0.014899 4.380372 0.151996 -0.017375 0.003869 0.587419 9 O 0.014782 0.151996 8.266198 0.065542 -0.017493 -0.075975 10 O -0.000228 -0.017375 0.065542 8.080888 0.217985 0.001098 11 H -0.000063 0.003869 -0.017493 0.217985 0.371045 0.000984 12 O 0.000171 0.587419 -0.075975 0.001098 0.000984 7.992323 13 H -0.000140 -0.006321 0.000193 -0.000002 -0.000000 0.008354 14 Cl 0.000010 -0.000103 0.000000 -0.000000 0.000000 0.000001 15 H -0.000131 0.000006 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.004664 -0.000178 -0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000167 0.004441 -0.037579 0.360388 2 C 0.004196 -0.066343 0.362432 -0.041621 3 C -0.042755 0.243186 -0.041665 0.004361 4 C 0.358267 -0.066682 0.004441 0.000893 5 C -0.036383 0.003971 0.000410 0.003356 6 C 0.005206 0.000555 0.004428 -0.036338 7 H -0.000140 0.000010 -0.000131 -0.004664 8 C -0.006321 -0.000103 0.000006 -0.000178 9 O 0.000193 0.000000 0.000000 -0.000000 10 O -0.000002 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 12 O 0.008354 0.000001 -0.000000 0.000000 13 H 0.523866 -0.000421 -0.000148 0.000016 14 Cl -0.000421 16.889571 -0.000328 -0.000151 15 H -0.000148 -0.000328 0.549856 -0.005480 16 H 0.000016 -0.000151 -0.005480 0.570817 Mulliken charges: 1 1 C -0.135699 2 C -0.115617 3 C -0.076711 4 C -0.152776 5 C 0.033035 6 C -0.147351 7 H 0.168352 8 C 0.640979 9 O -0.331487 10 O -0.350372 11 H 0.423853 12 O -0.446760 13 H 0.185904 14 Cl -0.007708 15 H 0.163759 16 H 0.148599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012900 2 C 0.048142 3 C -0.076711 4 C 0.033128 5 C 0.033035 6 C 0.021002 8 C 0.640979 9 O -0.331487 10 O 0.073481 12 O -0.446760 14 Cl -0.007708 Electronic spatial extent (au): = 2495.4517 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2520 Y= 1.2482 Z= -0.0000 Tot= 4.4315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2470 YY= -59.8912 ZZ= -69.9179 XY= 6.8880 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2283 YY= 6.1275 ZZ= -3.8992 XY= 6.8880 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1931 YYY= 106.7222 ZZZ= 0.0000 XYY= 29.2828 XXY= -12.4753 XXZ= -0.0000 XZZ= -7.1016 YZZ= 10.1734 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -614.7706 YYYY= -1883.1970 ZZZZ= -66.6246 XXXY= 136.5159 XXXZ= 0.0000 YYYX= 203.9810 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -508.8487 XXZZ= -123.7268 YYZZ= -410.2838 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 40.1115 N-N= 6.399361293487D+02 E-N=-3.530263545760D+03 KE= 9.496591882555D+02 Symmetry A' KE= 8.839774679033D+02 Symmetry A" KE= 6.568172035221D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432828 -0.000000000 -0.000278801 2 6 -0.000265772 -0.000000000 -0.000510938 3 6 0.000548881 0.000000000 -0.000647137 4 6 0.005178337 0.000000000 -0.002591284 5 6 -0.007081225 -0.000000000 -0.012886135 6 6 -0.006304088 -0.000000000 0.004142453 7 1 -0.004146061 -0.000000000 0.002322242 8 6 0.007378683 0.000000000 0.015441229 9 8 0.002497220 0.000000000 -0.003629749 10 8 0.000597970 0.000000000 0.000961304 11 1 -0.000113084 -0.000000000 0.000218285 12 8 0.001311648 0.000000000 -0.000505107 13 1 0.002153641 0.000000000 -0.001521707 14 17 0.000006600 -0.000000000 -0.000674485 15 1 -0.000020222 -0.000000000 -0.000037085 16 1 -0.000309700 -0.000000000 0.000196916 ------------------------------------------------------------------- Cartesian Forces: Max 0.015441229 RMS 0.003695558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029893711 RMS 0.005234587 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00630 0.00828 0.01246 0.01698 0.02086 Eigenvalues --- 0.02104 0.02126 0.02137 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23485 Eigenvalues --- 0.23501 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29738 0.32877 0.35279 0.35421 Eigenvalues --- 0.35470 0.35652 0.38207 0.41847 0.42320 Eigenvalues --- 0.45697 0.45961 0.46502 0.46965 0.51207 Eigenvalues --- 0.52320 1.02578 RFO step: Lambda=-7.37333541D-03 EMin= 6.29612111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11925153 RMS(Int)= 0.00290478 Iteration 2 RMS(Cart)= 0.00578829 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00116 0.00000 -0.00238 -0.00238 2.63556 R2 2.63120 0.00086 0.00000 0.00230 0.00229 2.63349 R3 2.05224 0.00017 0.00000 0.00048 0.00048 2.05272 R4 2.63690 -0.00004 0.00000 -0.00049 -0.00049 2.63642 R5 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R6 2.63003 -0.00058 0.00000 -0.00169 -0.00168 2.62834 R7 3.32189 -0.00067 0.00000 -0.00221 -0.00221 3.31967 R8 2.64887 -0.00474 0.00000 -0.01039 -0.01038 2.63849 R9 2.04629 0.00109 0.00000 0.00299 0.00299 2.04928 R10 2.64638 0.00801 0.00000 0.01770 0.01769 2.66407 R11 2.82568 0.00285 0.00000 0.00848 0.00848 2.83416 R12 2.04918 -0.00239 0.00000 -0.00660 -0.00660 2.04258 R13 2.58666 0.00169 0.00000 0.00325 0.00325 2.58992 R14 2.27624 0.00104 0.00000 0.00101 0.00101 2.27725 R15 2.74064 -0.00023 0.00000 -0.00059 -0.00059 2.74006 R16 1.84295 -0.00015 0.00000 -0.00028 -0.00028 1.84267 A1 2.10279 -0.00038 0.00000 -0.00059 -0.00060 2.10218 A2 2.08582 -0.00014 0.00000 -0.00169 -0.00168 2.08413 A3 2.09458 0.00052 0.00000 0.00228 0.00229 2.09687 A4 2.07797 -0.00018 0.00000 -0.00155 -0.00156 2.07641 A5 2.11154 0.00005 0.00000 0.00052 0.00052 2.11206 A6 2.09368 0.00013 0.00000 0.00104 0.00104 2.09472 A7 2.11966 0.00100 0.00000 0.00213 0.00214 2.12180 A8 2.08338 -0.00048 0.00000 -0.00100 -0.00101 2.08237 A9 2.08015 -0.00052 0.00000 -0.00113 -0.00113 2.07902 A10 2.07533 0.00180 0.00000 0.00652 0.00653 2.08186 A11 2.09616 0.00156 0.00000 0.01143 0.01142 2.10758 A12 2.11169 -0.00336 0.00000 -0.01794 -0.01795 2.09374 A13 2.09879 -0.00225 0.00000 -0.00831 -0.00830 2.09049 A14 2.14479 -0.02764 0.00000 -0.10763 -0.10763 2.03717 A15 2.03960 0.02989 0.00000 0.11593 0.11593 2.15553 A16 2.09184 0.00002 0.00000 0.00180 0.00179 2.09363 A17 2.11932 -0.00422 0.00000 -0.02604 -0.02604 2.09328 A18 2.07202 0.00420 0.00000 0.02424 0.02424 2.09627 A19 1.92072 0.00732 0.00000 0.02845 0.02845 1.94917 A20 2.19137 -0.00259 0.00000 -0.01007 -0.01007 2.18130 A21 2.17110 -0.00473 0.00000 -0.01839 -0.01839 2.15271 A22 1.90735 -0.00308 0.00000 -0.01196 -0.01196 1.89539 A23 1.69489 -0.00036 0.00000 -0.00216 -0.00216 1.69273 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029894 0.000450 NO RMS Force 0.005235 0.000300 NO Maximum Displacement 0.476810 0.001800 NO RMS Displacement 0.121025 0.001200 NO Predicted change in Energy=-3.793050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083911 -0.000000 0.043832 2 6 0 -0.007523 -0.000000 1.436418 3 6 0 1.248224 -0.000000 2.044277 4 6 0 2.419954 0.000000 1.294918 5 6 0 2.339133 0.000000 -0.098969 6 6 0 1.077023 -0.000000 -0.727075 7 1 0 1.008224 -0.000000 -1.805769 8 6 0 3.637457 0.000000 -0.849752 9 8 0 3.438191 0.000000 -2.205713 10 8 0 4.730611 0.000000 -2.863040 11 1 0 4.397561 0.000000 -3.779496 12 8 0 4.729787 0.000000 -0.340828 13 1 0 3.389228 0.000000 1.781230 14 17 0 1.354896 -0.000000 3.797731 15 1 0 -0.905249 -0.000000 2.045409 16 1 0 -1.057955 -0.000000 -0.436986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394680 0.000000 3 C 2.403407 1.395132 0.000000 4 C 2.799028 2.431598 1.390860 0.000000 5 C 2.427248 2.804319 2.404908 1.396228 0.000000 6 C 1.393581 2.420113 2.776636 2.427328 1.409765 7 H 2.147972 3.397575 3.857519 3.406940 2.164367 8 C 3.827150 4.302610 3.752844 2.466155 1.499774 9 O 4.179194 5.013788 4.781043 3.645714 2.376195 10 O 5.624014 6.398067 6.017373 4.756864 3.655032 11 H 5.890792 6.827190 6.620775 5.446155 4.217038 12 O 4.829043 5.059715 4.220190 2.830370 2.402858 13 H 3.883458 3.414208 2.157102 1.084431 2.153566 14 Cl 4.020189 2.726166 1.756695 2.720004 4.019078 15 H 2.163540 1.084796 2.153474 3.408844 3.889006 16 H 1.086254 2.147802 3.387497 3.885273 3.413863 6 7 8 9 10 6 C 0.000000 7 H 1.080885 0.000000 8 C 2.563371 2.797649 0.000000 9 O 2.785944 2.462661 1.370525 0.000000 10 O 4.232145 3.869624 2.290920 1.449975 0.000000 11 H 4.510349 3.922144 3.026741 1.843145 0.975097 12 O 3.673129 3.999511 1.205068 2.268484 2.522212 13 H 3.411435 4.305316 2.642666 3.987244 4.834103 14 Cl 4.533330 5.614213 5.177758 6.354641 7.467350 15 H 3.408236 4.300343 5.386848 6.077624 7.473673 16 H 2.154596 2.478439 4.713520 4.831535 6.276403 11 12 13 14 15 11 H 0.000000 12 O 3.454680 0.000000 13 H 5.651408 2.510026 0.000000 14 Cl 8.165303 5.340184 2.864399 0.000000 15 H 7.877139 6.119458 4.302595 2.859875 0.000000 16 H 6.398049 5.788541 4.969701 4.873877 2.487087 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352049 -0.059479 -0.000000 2 6 0 2.013081 -1.412340 0.000000 3 6 0 0.664879 -1.771152 0.000000 4 6 0 -0.343568 -0.813277 0.000000 5 6 0 0.000000 0.540021 -0.000000 6 6 0 1.358286 0.917508 -0.000000 7 1 0 1.630305 1.963604 -0.000000 8 6 0 -1.132477 1.523290 -0.000000 9 8 0 -0.679800 2.816899 -0.000000 10 8 0 -1.824194 3.707287 -0.000000 11 1 0 -1.323468 4.543999 -0.000000 12 8 0 -2.301470 1.230644 -0.000000 13 1 0 -1.387450 -1.107046 0.000000 14 17 0 0.227774 -3.472598 0.000000 15 1 0 2.779098 -2.180454 0.000000 16 1 0 3.399573 0.227992 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2149737 0.4868269 0.3991075 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.4049118087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.54D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993476 0.000000 -0.000000 -0.114039 Ang= -13.10 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.532354782 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0062 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 0.001211520 0.000000000 -0.000640380 2 6 0.000456753 0.000000000 0.001053995 3 6 -0.000497590 -0.000000000 0.000737374 4 6 0.001583099 0.000000000 0.003347298 5 6 -0.005878712 -0.000000000 -0.009000706 6 6 0.004799872 0.000000000 0.002533559 7 1 0.000376499 0.000000000 -0.002390324 8 6 0.002640475 0.000000000 0.002696224 9 8 -0.004164647 -0.000000000 0.002341368 10 8 -0.000371023 -0.000000000 -0.000924740 11 1 0.000062816 0.000000000 -0.000229099 12 8 -0.000554404 -0.000000000 0.001669311 13 1 0.000054762 -0.000000000 -0.001106821 14 17 -0.000128705 -0.000000000 0.000231213 15 1 0.000020935 0.000000000 0.000020199 16 1 0.000388350 0.000000000 -0.000338472 ------------------------------------------------------------------- Cartesian Forces: Max 0.009000706 RMS 0.002098412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008581172 RMS 0.001815320 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.08D-03 DEPred=-3.79D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0955D-01 Trust test= 8.12D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.00828 0.01243 0.01696 0.02086 Eigenvalues --- 0.02104 0.02126 0.02136 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.15686 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.20320 0.22045 Eigenvalues --- 0.23501 0.23626 0.25000 0.25000 0.25000 Eigenvalues --- 0.29716 0.30100 0.34292 0.35280 0.35421 Eigenvalues --- 0.35639 0.36192 0.38212 0.41923 0.43214 Eigenvalues --- 0.45915 0.46488 0.46957 0.49004 0.51298 Eigenvalues --- 0.52324 1.02572 RFO step: Lambda=-5.75951923D-04 EMin= 6.29612111D-03 Quartic linear search produced a step of -0.10820. Iteration 1 RMS(Cart)= 0.02150702 RMS(Int)= 0.00015320 Iteration 2 RMS(Cart)= 0.00024512 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 ClnCor: largest displacement from symmetrization is 3.76D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63556 0.00183 0.00026 0.00312 0.00338 2.63894 R2 2.63349 -0.00079 -0.00025 -0.00133 -0.00158 2.63190 R3 2.05272 -0.00020 -0.00005 -0.00042 -0.00047 2.05226 R4 2.63642 -0.00018 0.00005 -0.00013 -0.00008 2.63634 R5 2.04997 -0.00001 0.00000 -0.00002 -0.00002 2.04995 R6 2.62834 0.00017 0.00018 0.00026 0.00045 2.62879 R7 3.31967 0.00022 0.00024 0.00028 0.00052 3.32019 R8 2.63849 0.00254 0.00112 0.00308 0.00421 2.64270 R9 2.04928 -0.00045 -0.00032 -0.00059 -0.00091 2.04837 R10 2.66407 -0.00643 -0.00191 -0.00971 -0.01162 2.65245 R11 2.83416 -0.00485 -0.00092 -0.01163 -0.01255 2.82162 R12 2.04258 0.00236 0.00071 0.00476 0.00547 2.04805 R13 2.58992 -0.00052 -0.00035 -0.00033 -0.00068 2.58924 R14 2.27725 0.00020 -0.00011 0.00036 0.00025 2.27750 R15 2.74006 0.00025 0.00006 0.00047 0.00054 2.74059 R16 1.84267 0.00019 0.00003 0.00028 0.00031 1.84298 A1 2.10218 0.00081 0.00007 0.00283 0.00289 2.10507 A2 2.08413 0.00008 0.00018 0.00097 0.00116 2.08529 A3 2.09687 -0.00089 -0.00025 -0.00380 -0.00404 2.09283 A4 2.07641 0.00018 0.00017 0.00127 0.00144 2.07785 A5 2.11206 -0.00006 -0.00006 -0.00051 -0.00057 2.11149 A6 2.09472 -0.00012 -0.00011 -0.00076 -0.00087 2.09385 A7 2.12180 -0.00159 -0.00023 -0.00419 -0.00442 2.11738 A8 2.08237 0.00056 0.00011 0.00127 0.00137 2.08375 A9 2.07902 0.00103 0.00012 0.00292 0.00304 2.08206 A10 2.08186 -0.00080 -0.00071 -0.00158 -0.00228 2.07958 A11 2.10758 0.00144 -0.00124 0.00896 0.00772 2.11530 A12 2.09374 -0.00064 0.00194 -0.00738 -0.00544 2.08830 A13 2.09049 0.00262 0.00090 0.00738 0.00828 2.09877 A14 2.03717 -0.00099 0.01164 -0.02177 -0.01013 2.02704 A15 2.15553 -0.00164 -0.01254 0.01440 0.00185 2.15738 A16 2.09363 -0.00123 -0.00019 -0.00571 -0.00590 2.08773 A17 2.09328 0.00115 0.00282 0.00174 0.00456 2.09784 A18 2.09627 0.00007 -0.00262 0.00397 0.00135 2.09762 A19 1.94917 -0.00858 -0.00308 -0.02564 -0.02872 1.92046 A20 2.18130 0.00230 0.00109 0.00646 0.00755 2.18885 A21 2.15271 0.00628 0.00199 0.01918 0.02117 2.17388 A22 1.89539 0.00295 0.00129 0.00844 0.00973 1.90512 A23 1.69273 0.00025 0.00023 0.00105 0.00128 1.69401 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008581 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.107889 0.001800 NO RMS Displacement 0.021621 0.001200 NO Predicted change in Energy=-3.337608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068893 -0.000000 0.032822 2 6 0 -0.001359 -0.000000 1.427655 3 6 0 1.249537 -0.000000 2.045340 4 6 0 2.424035 0.000000 1.299887 5 6 0 2.344704 0.000000 -0.096318 6 6 0 1.094058 -0.000000 -0.733517 7 1 0 1.033825 -0.000000 -1.815624 8 6 0 3.645638 0.000000 -0.829135 9 8 0 3.422835 0.000000 -2.181066 10 8 0 4.697179 0.000000 -2.873381 11 1 0 4.340469 0.000000 -3.781066 12 8 0 4.736175 0.000000 -0.316067 13 1 0 3.394950 0.000000 1.781829 14 17 0 1.344856 -0.000000 3.799723 15 1 0 -0.903311 -0.000000 2.030354 16 1 0 -1.039046 -0.000000 -0.455249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396467 0.000000 3 C 2.405927 1.395089 0.000000 4 C 2.796452 2.428757 1.391096 0.000000 5 C 2.417049 2.797589 2.405430 1.398457 0.000000 6 C 1.392742 2.422933 2.783204 2.429726 1.403616 7 H 2.152380 3.404477 3.866986 3.411611 2.162040 8 C 3.813228 4.288786 3.742180 2.454597 1.493134 9 O 4.134424 4.974733 4.752445 3.621413 2.347028 10 O 5.582245 6.369864 6.006668 4.752194 3.639535 11 H 5.829941 6.781021 6.595520 5.430359 4.190519 12 O 4.817717 5.048246 4.211044 2.820868 2.401546 13 H 3.880365 3.414726 2.161536 1.083948 2.151849 14 Cl 4.023460 2.727453 1.756970 2.722832 4.022292 15 H 2.164806 1.084787 2.152900 3.406584 3.882311 16 H 1.086007 2.149912 3.389772 3.882452 3.402733 6 7 8 9 10 6 C 0.000000 7 H 1.083782 0.000000 8 C 2.553371 2.791904 0.000000 9 O 2.742007 2.416799 1.370167 0.000000 10 O 4.190644 3.813005 2.298843 1.450259 0.000000 11 H 4.452723 3.846668 3.032604 1.844466 0.975261 12 O 3.665963 3.994504 1.205201 2.281026 2.557612 13 H 3.408969 4.303089 2.622971 3.962993 4.833920 14 Cl 4.540173 5.623954 5.169132 6.331495 7.467824 15 H 3.410054 4.306279 5.373045 6.037516 7.443931 16 H 2.151178 2.479398 4.699580 4.784018 6.225081 11 12 13 14 15 11 H 0.000000 12 O 3.487521 0.000000 13 H 5.642677 2.489990 0.000000 14 Cl 8.151201 5.332989 2.876593 0.000000 15 H 7.827505 6.108150 4.305440 2.860930 0.000000 16 H 6.324575 5.776898 4.966371 4.877271 2.489306 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337417 -0.072844 0.000000 2 6 0 1.988773 -1.425090 0.000000 3 6 0 0.638698 -1.776617 0.000000 4 6 0 -0.360474 -0.808731 0.000000 5 6 0 -0.000000 0.542468 -0.000000 6 6 0 1.353783 0.913155 0.000000 7 1 0 1.631937 1.960635 0.000000 8 6 0 -1.125547 1.523588 -0.000000 9 8 0 -0.633542 2.802372 -0.000000 10 8 0 -1.741252 3.738444 -0.000000 11 1 0 -1.208093 4.555068 -0.000000 12 8 0 -2.297398 1.242031 -0.000000 13 1 0 -1.408878 -1.084035 -0.000000 14 17 0 0.190022 -3.475333 0.000000 15 1 0 2.749961 -2.197978 0.000000 16 1 0 3.386316 0.208616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2195584 0.4891763 0.4008349 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.1167235902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 0.000000 0.000000 0.006244 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') (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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.532688331 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0062 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 -0.000174808 -0.000000000 0.000557196 2 6 -0.000047397 0.000000000 -0.000362273 3 6 0.000361434 -0.000000000 0.000203665 4 6 -0.000525403 -0.000000000 0.002146175 5 6 -0.002035564 0.000000000 -0.001679465 6 6 0.001400258 -0.000000000 0.000236709 7 1 0.000064227 -0.000000000 0.000007221 8 6 0.001176671 -0.000000000 0.000448031 9 8 0.000459276 -0.000000000 0.000911604 10 8 -0.000095446 0.000000000 -0.000384167 11 1 0.000235443 -0.000000000 0.000079517 12 8 -0.000573786 0.000000000 -0.001555600 13 1 -0.000022854 0.000000000 -0.000456523 14 17 -0.000111991 0.000000000 -0.000090203 15 1 -0.000068257 0.000000000 -0.000089066 16 1 -0.000041804 0.000000000 0.000027180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146175 RMS 0.000651174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637005 RMS 0.000437683 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.34D-04 DEPred=-3.34D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 8.4853D-01 1.3971D-01 Trust test= 9.99D-01 RLast= 4.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.00828 0.01248 0.01699 0.02086 Eigenvalues --- 0.02104 0.02127 0.02137 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.15292 0.16000 Eigenvalues --- 0.16000 0.16024 0.16050 0.21224 0.22125 Eigenvalues --- 0.23536 0.23643 0.25000 0.25000 0.26194 Eigenvalues --- 0.29024 0.29764 0.35140 0.35283 0.35421 Eigenvalues --- 0.35651 0.37554 0.38269 0.42092 0.43231 Eigenvalues --- 0.45093 0.45961 0.46921 0.47407 0.51336 Eigenvalues --- 0.52356 1.03005 RFO step: Lambda=-3.73155547D-05 EMin= 6.29612111D-03 Quartic linear search produced a step of -0.00662. Iteration 1 RMS(Cart)= 0.00337164 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.33D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63894 -0.00031 -0.00002 -0.00055 -0.00057 2.63837 R2 2.63190 0.00037 0.00001 0.00063 0.00064 2.63254 R3 2.05226 0.00002 0.00000 0.00005 0.00005 2.05230 R4 2.63634 0.00013 0.00000 0.00027 0.00027 2.63661 R5 2.04995 0.00001 0.00000 0.00002 0.00002 2.04997 R6 2.62879 -0.00017 -0.00000 -0.00026 -0.00026 2.62853 R7 3.32019 -0.00010 -0.00000 -0.00030 -0.00030 3.31989 R8 2.64270 0.00164 -0.00003 0.00375 0.00372 2.64642 R9 2.04837 -0.00022 0.00001 -0.00064 -0.00064 2.04773 R10 2.65245 -0.00131 0.00008 -0.00333 -0.00325 2.64920 R11 2.82162 0.00129 0.00008 0.00321 0.00329 2.82491 R12 2.04805 -0.00001 -0.00004 0.00023 0.00019 2.04824 R13 2.58924 -0.00070 0.00000 -0.00134 -0.00134 2.58790 R14 2.27750 -0.00118 -0.00000 -0.00110 -0.00110 2.27639 R15 2.74059 0.00027 -0.00000 0.00071 0.00070 2.74130 R16 1.84298 -0.00016 -0.00000 -0.00028 -0.00028 1.84269 A1 2.10507 0.00020 -0.00002 0.00073 0.00071 2.10578 A2 2.08529 -0.00015 -0.00001 -0.00051 -0.00052 2.08477 A3 2.09283 -0.00006 0.00003 -0.00022 -0.00019 2.09264 A4 2.07785 0.00010 -0.00001 0.00038 0.00037 2.07822 A5 2.11149 -0.00017 0.00000 -0.00088 -0.00088 2.11062 A6 2.09385 0.00006 0.00001 0.00050 0.00050 2.09435 A7 2.11738 -0.00026 0.00003 -0.00110 -0.00108 2.11630 A8 2.08375 -0.00005 -0.00001 -0.00018 -0.00019 2.08356 A9 2.08206 0.00031 -0.00002 0.00128 0.00126 2.08332 A10 2.07958 0.00002 0.00002 0.00026 0.00028 2.07986 A11 2.11530 0.00040 -0.00005 0.00276 0.00271 2.11801 A12 2.08830 -0.00042 0.00004 -0.00302 -0.00299 2.08531 A13 2.09877 -0.00013 -0.00005 -0.00005 -0.00011 2.09866 A14 2.02704 0.00064 0.00007 0.00149 0.00155 2.02859 A15 2.15738 -0.00051 -0.00001 -0.00143 -0.00144 2.15594 A16 2.08773 0.00006 0.00004 -0.00022 -0.00018 2.08755 A17 2.09784 0.00003 -0.00003 0.00047 0.00044 2.09828 A18 2.09762 -0.00010 -0.00001 -0.00025 -0.00026 2.09736 A19 1.92046 -0.00017 0.00019 -0.00203 -0.00184 1.91862 A20 2.18885 0.00141 -0.00005 0.00583 0.00578 2.19463 A21 2.17388 -0.00124 -0.00014 -0.00381 -0.00395 2.16993 A22 1.90512 0.00020 -0.00006 0.00125 0.00118 1.90631 A23 1.69401 0.00035 -0.00001 0.00218 0.00217 1.69618 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.012519 0.001800 NO RMS Displacement 0.003371 0.001200 NO Predicted change in Energy=-1.867073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067019 0.000000 0.032886 2 6 0 -0.001795 0.000000 1.427526 3 6 0 1.247978 -0.000000 2.047799 4 6 0 2.423062 -0.000000 1.303529 5 6 0 2.345331 0.000000 -0.094739 6 6 0 1.096929 0.000000 -0.732550 7 1 0 1.038180 0.000000 -1.814839 8 6 0 3.647542 -0.000000 -0.828840 9 8 0 3.421928 0.000000 -2.179586 10 8 0 4.694273 0.000000 -2.876342 11 1 0 4.336552 0.000000 -3.783467 12 8 0 4.740663 -0.000000 -0.322691 13 1 0 3.394524 -0.000000 1.783607 14 17 0 1.339420 -0.000000 3.802229 15 1 0 -0.905272 0.000000 2.027955 16 1 0 -1.036645 0.000000 -0.456290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396165 0.000000 3 C 2.406053 1.395231 0.000000 4 C 2.795539 2.428025 1.390957 0.000000 5 C 2.415723 2.797550 2.407208 1.400427 0.000000 6 C 1.393078 2.423453 2.784449 2.429865 1.401894 7 H 2.153033 3.405066 3.868331 3.412054 2.160413 8 C 3.813205 4.290552 3.746058 2.458931 1.494877 9 O 4.131317 4.973242 4.753614 3.623509 2.346412 10 O 5.579741 6.369956 6.010334 4.757070 3.640721 11 H 5.827177 6.780539 6.598708 5.434976 4.191859 12 O 4.820813 5.055113 4.221146 2.831230 2.406155 13 H 3.879085 3.414934 2.162742 1.083611 2.151509 14 Cl 4.023185 2.727283 1.756812 2.723562 4.024701 15 H 2.164017 1.084798 2.153342 3.406259 3.882299 16 H 1.086033 2.149344 3.389685 3.881564 3.401246 6 7 8 9 10 6 C 0.000000 7 H 1.083882 0.000000 8 C 2.552429 2.789438 0.000000 9 O 2.738527 2.411492 1.369459 0.000000 10 O 4.187688 3.807073 2.299546 1.450632 0.000000 11 H 4.450084 3.841192 3.033902 1.846340 0.975111 12 O 3.666712 3.991852 1.204616 2.277525 2.554072 13 H 3.407343 4.301299 2.624671 3.963288 4.837817 14 Cl 4.541258 5.625140 5.174382 6.333953 7.473845 15 H 3.410161 4.306282 5.374885 6.035566 7.443590 16 H 2.151385 2.480030 4.698978 4.780023 6.220938 11 12 13 14 15 11 H 0.000000 12 O 3.484290 0.000000 13 H 5.646214 2.499717 0.000000 14 Cl 8.156322 5.346347 2.880675 0.000000 15 H 7.826196 6.115727 4.306733 2.861239 0.000000 16 H 6.319917 5.778852 4.965118 4.876543 2.487716 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334742 -0.078741 -0.000000 2 6 0 1.984541 -1.430272 -0.000000 3 6 0 0.634036 -1.780708 0.000000 4 6 0 -0.363186 -0.811013 0.000000 5 6 0 0.000000 0.541500 -0.000000 6 6 0 1.352764 0.909382 -0.000000 7 1 0 1.632491 1.956547 -0.000000 8 6 0 -1.123729 1.527345 0.000000 9 8 0 -0.625569 2.802984 -0.000000 10 8 0 -1.727737 3.746148 0.000000 11 1 0 -1.191375 4.560493 -0.000000 12 8 0 -2.297487 1.256436 0.000000 13 1 0 -1.412524 -1.081389 0.000000 14 17 0 0.184301 -3.478980 0.000000 15 1 0 2.745480 -2.203420 -0.000000 16 1 0 3.384151 0.200916 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2236171 0.4883135 0.4003872 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.9892170208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001362 Ang= 0.16 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') (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') 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) = -955.532706588 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0062 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 -0.000294910 0.000000000 0.000399803 2 6 -0.000171309 0.000000000 -0.000422599 3 6 0.000555484 -0.000000000 -0.000017292 4 6 -0.000321991 0.000000000 0.000437141 5 6 -0.000271907 0.000000000 -0.000017441 6 6 0.000430341 -0.000000000 -0.000197248 7 1 -0.000046003 -0.000000000 0.000101459 8 6 0.000538744 -0.000000000 0.000008682 9 8 -0.000010949 0.000000000 -0.000404127 10 8 0.000042619 -0.000000000 0.000190477 11 1 -0.000154872 0.000000000 0.000088306 12 8 -0.000334776 0.000000000 0.000010552 13 1 0.000110284 -0.000000000 -0.000069992 14 17 -0.000028993 0.000000000 -0.000095194 15 1 -0.000020061 0.000000000 -0.000025827 16 1 -0.000021701 0.000000000 0.000013301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555484 RMS 0.000205834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355126 RMS 0.000113069 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-05 DEPred=-1.87D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3497D-02 Trust test= 9.78D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00630 0.00828 0.01244 0.01699 0.02086 Eigenvalues --- 0.02104 0.02127 0.02137 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.14215 0.15990 Eigenvalues --- 0.16000 0.16045 0.16487 0.21332 0.22034 Eigenvalues --- 0.23538 0.23619 0.24851 0.25000 0.28334 Eigenvalues --- 0.28918 0.29854 0.35184 0.35281 0.35421 Eigenvalues --- 0.35765 0.36924 0.38884 0.40563 0.43298 Eigenvalues --- 0.43413 0.46007 0.47090 0.48902 0.52325 Eigenvalues --- 0.52672 1.01568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.62912380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03025 -0.03025 Iteration 1 RMS(Cart)= 0.00051299 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.64D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00031 -0.00002 -0.00066 -0.00068 2.63769 R2 2.63254 0.00026 0.00002 0.00058 0.00059 2.63313 R3 2.05230 0.00001 0.00000 0.00004 0.00004 2.05234 R4 2.63661 0.00029 0.00001 0.00062 0.00063 2.63724 R5 2.04997 0.00000 0.00000 0.00001 0.00001 2.04998 R6 2.62853 -0.00036 -0.00001 -0.00077 -0.00077 2.62775 R7 3.31989 -0.00010 -0.00001 -0.00033 -0.00034 3.31955 R8 2.64642 0.00012 0.00011 0.00045 0.00056 2.64698 R9 2.04773 0.00007 -0.00002 0.00016 0.00014 2.04786 R10 2.64920 -0.00013 -0.00010 -0.00046 -0.00056 2.64864 R11 2.82491 0.00012 0.00010 0.00043 0.00053 2.82544 R12 2.04824 -0.00010 0.00001 -0.00024 -0.00023 2.04801 R13 2.58790 0.00015 -0.00004 0.00022 0.00018 2.58808 R14 2.27639 -0.00030 -0.00003 -0.00033 -0.00037 2.27603 R15 2.74130 -0.00023 0.00002 -0.00057 -0.00055 2.74075 R16 1.84269 -0.00002 -0.00001 -0.00006 -0.00007 1.84263 A1 2.10578 -0.00008 0.00002 -0.00025 -0.00023 2.10555 A2 2.08477 0.00002 -0.00002 -0.00001 -0.00002 2.08475 A3 2.09264 0.00006 -0.00001 0.00026 0.00025 2.09289 A4 2.07822 0.00007 0.00001 0.00032 0.00033 2.07855 A5 2.11062 -0.00007 -0.00003 -0.00039 -0.00042 2.11020 A6 2.09435 -0.00000 0.00002 0.00007 0.00008 2.09443 A7 2.11630 0.00002 -0.00003 -0.00004 -0.00008 2.11623 A8 2.08356 -0.00005 -0.00001 -0.00017 -0.00017 2.08339 A9 2.08332 0.00003 0.00004 0.00021 0.00025 2.08357 A10 2.07986 -0.00005 0.00001 -0.00024 -0.00023 2.07963 A11 2.11801 0.00014 0.00008 0.00098 0.00107 2.11908 A12 2.08531 -0.00009 -0.00009 -0.00074 -0.00083 2.08448 A13 2.09866 0.00007 -0.00000 0.00035 0.00035 2.09901 A14 2.02859 -0.00009 0.00005 -0.00039 -0.00035 2.02824 A15 2.15594 0.00002 -0.00004 0.00004 -0.00001 2.15593 A16 2.08755 -0.00004 -0.00001 -0.00014 -0.00014 2.08740 A17 2.09828 -0.00004 0.00001 -0.00024 -0.00022 2.09806 A18 2.09736 0.00007 -0.00001 0.00037 0.00037 2.09772 A19 1.91862 0.00007 -0.00006 0.00002 -0.00003 1.91859 A20 2.19463 -0.00020 0.00017 -0.00052 -0.00034 2.19429 A21 2.16993 0.00014 -0.00012 0.00049 0.00037 2.17031 A22 1.90631 -0.00019 0.00004 -0.00066 -0.00062 1.90568 A23 1.69618 -0.00033 0.00007 -0.00191 -0.00184 1.69434 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.314575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067196 0.000000 0.032955 2 6 0 -0.001614 0.000000 1.427218 3 6 0 1.248419 0.000000 2.047718 4 6 0 2.423147 -0.000000 1.303651 5 6 0 2.345056 0.000000 -0.094893 6 6 0 1.096985 0.000000 -0.732700 7 1 0 1.037959 0.000000 -1.814852 8 6 0 3.647586 -0.000000 -0.829001 9 8 0 3.422049 0.000000 -2.179857 10 8 0 4.694622 -0.000000 -2.875595 11 1 0 4.335870 0.000000 -3.782276 12 8 0 4.740307 -0.000000 -0.322451 13 1 0 3.395191 -0.000000 1.782713 14 17 0 1.339438 -0.000000 3.801991 15 1 0 -0.905184 0.000000 2.027514 16 1 0 -1.036982 0.000000 -0.455949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395805 0.000000 3 C 2.406266 1.395566 0.000000 4 C 2.795797 2.427908 1.390547 0.000000 5 C 2.415638 2.797084 2.406947 1.400722 0.000000 6 C 1.393393 2.423255 2.784539 2.430110 1.401599 7 H 2.153080 3.404662 3.868299 3.412302 2.160269 8 C 3.813473 4.290359 3.745867 2.459158 1.495159 9 O 4.131751 4.973173 4.753637 3.623898 2.346698 10 O 5.579836 6.369366 6.009603 4.756648 3.640435 11 H 5.826060 6.778834 6.597059 5.433706 4.190482 12 O 4.820623 5.054419 4.220306 2.830801 2.406037 13 H 3.879405 3.415357 2.163067 1.083683 2.151322 14 Cl 4.022967 2.727265 1.756633 2.723257 4.024546 15 H 2.163444 1.084802 2.153698 3.406137 3.881838 16 H 1.086053 2.149024 3.389898 3.881841 3.401256 6 7 8 9 10 6 C 0.000000 7 H 1.083760 0.000000 8 C 2.552418 2.789633 0.000000 9 O 2.738647 2.411870 1.369554 0.000000 10 O 4.187481 3.807409 2.298876 1.450343 0.000000 11 H 4.448628 3.840180 3.032419 1.844672 0.975076 12 O 3.666347 3.991822 1.204423 2.277666 2.553553 13 H 3.407206 4.301048 2.623881 3.962661 4.836150 14 Cl 4.541168 5.624928 5.174325 6.334017 7.473113 15 H 3.409907 4.305761 5.374699 6.035472 7.443004 16 H 2.151838 2.480322 4.699398 4.780671 6.221413 11 12 13 14 15 11 H 0.000000 12 O 3.483384 0.000000 13 H 5.643933 2.498209 0.000000 14 Cl 8.154736 5.345739 2.881598 0.000000 15 H 7.824469 6.115056 4.307337 2.861311 0.000000 16 H 6.319177 5.778832 4.965457 4.876210 2.486958 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334976 -0.077463 0.000000 2 6 0 1.985319 -1.428763 0.000000 3 6 0 0.634725 -1.780186 0.000000 4 6 0 -0.362777 -0.811365 -0.000000 5 6 0 0.000000 0.541564 -0.000000 6 6 0 1.352218 0.910328 0.000000 7 1 0 1.631555 1.957470 0.000000 8 6 0 -1.124635 1.526803 -0.000000 9 8 0 -0.627300 2.802865 -0.000000 10 8 0 -1.730468 3.744413 -0.000000 11 1 0 -1.193681 4.558436 -0.000000 12 8 0 -2.297920 1.254708 -0.000000 13 1 0 -1.412313 -1.081260 -0.000000 14 17 0 0.186461 -3.478661 0.000000 15 1 0 2.746842 -2.201341 0.000000 16 1 0 3.384316 0.202528 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2235852 0.4883800 0.4004309 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.0181651074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000320 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') (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') 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) = -955.532707936 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0062 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 -0.000126091 0.000000000 0.000163771 2 6 -0.000096509 0.000000000 -0.000171713 3 6 0.000223527 -0.000000000 0.000001322 4 6 -0.000113761 0.000000000 0.000078357 5 6 -0.000013610 -0.000000000 0.000054523 6 6 0.000153692 -0.000000000 -0.000077559 7 1 -0.000023080 0.000000000 0.000012998 8 6 -0.000028052 0.000000000 0.000039511 9 8 0.000003394 -0.000000000 0.000017407 10 8 -0.000042338 0.000000000 -0.000086855 11 1 0.000090607 -0.000000000 -0.000051517 12 8 -0.000039932 0.000000000 0.000032130 13 1 0.000022064 -0.000000000 -0.000012529 14 17 -0.000022651 0.000000000 -0.000014213 15 1 0.000006654 -0.000000000 0.000017972 16 1 0.000006088 -0.000000000 -0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223527 RMS 0.000066353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189432 RMS 0.000046252 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-06 DEPred=-1.31D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-03 DXNew= 8.4853D-01 9.6062D-03 Trust test= 1.03D+00 RLast= 3.20D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00630 0.00828 0.01244 0.01699 0.02086 Eigenvalues --- 0.02104 0.02127 0.02137 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.12642 0.15998 Eigenvalues --- 0.16020 0.16064 0.19994 0.21526 0.21780 Eigenvalues --- 0.22993 0.23550 0.24649 0.26487 0.28127 Eigenvalues --- 0.29457 0.29700 0.34170 0.35280 0.35360 Eigenvalues --- 0.35431 0.35816 0.38217 0.42529 0.42738 Eigenvalues --- 0.43551 0.46006 0.46988 0.47328 0.51916 Eigenvalues --- 0.52506 1.01432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.47210165D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08655 -0.05140 -0.03515 Iteration 1 RMS(Cart)= 0.00041865 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63769 -0.00010 -0.00008 -0.00028 -0.00035 2.63733 R2 2.63313 0.00012 0.00007 0.00031 0.00039 2.63352 R3 2.05234 -0.00000 0.00001 -0.00001 -0.00000 2.05234 R4 2.63724 0.00011 0.00006 0.00030 0.00036 2.63760 R5 2.04998 0.00000 0.00000 0.00001 0.00001 2.04999 R6 2.62775 -0.00012 -0.00008 -0.00034 -0.00041 2.62734 R7 3.31955 -0.00002 -0.00004 -0.00008 -0.00012 3.31943 R8 2.64698 0.00001 0.00018 -0.00000 0.00018 2.64716 R9 2.04786 0.00001 -0.00001 0.00007 0.00006 2.04792 R10 2.64864 -0.00002 -0.00016 -0.00005 -0.00021 2.64843 R11 2.82544 0.00001 0.00016 -0.00001 0.00015 2.82559 R12 2.04801 -0.00001 -0.00001 -0.00005 -0.00006 2.04795 R13 2.58808 0.00011 -0.00003 0.00026 0.00023 2.58831 R14 2.27603 -0.00002 -0.00007 -0.00004 -0.00011 2.27592 R15 2.74075 0.00011 -0.00002 0.00020 0.00018 2.74093 R16 1.84263 0.00002 -0.00002 0.00003 0.00001 1.84264 A1 2.10555 -0.00003 0.00001 -0.00012 -0.00012 2.10543 A2 2.08475 0.00002 -0.00002 0.00009 0.00007 2.08482 A3 2.09289 0.00001 0.00002 0.00003 0.00005 2.09294 A4 2.07855 0.00001 0.00004 0.00010 0.00014 2.07869 A5 2.11020 0.00001 -0.00007 0.00006 -0.00001 2.11019 A6 2.09443 -0.00003 0.00002 -0.00016 -0.00013 2.09430 A7 2.11623 0.00001 -0.00004 0.00001 -0.00003 2.11619 A8 2.08339 -0.00004 -0.00002 -0.00015 -0.00018 2.08321 A9 2.08357 0.00003 0.00007 0.00014 0.00021 2.08378 A10 2.07963 0.00000 -0.00001 -0.00005 -0.00006 2.07957 A11 2.11908 0.00002 0.00019 0.00022 0.00041 2.11948 A12 2.08448 -0.00002 -0.00018 -0.00017 -0.00034 2.08414 A13 2.09901 0.00002 0.00003 0.00013 0.00015 2.09917 A14 2.02824 -0.00003 0.00002 -0.00022 -0.00019 2.02805 A15 2.15593 0.00002 -0.00005 0.00009 0.00004 2.15597 A16 2.08740 -0.00002 -0.00002 -0.00007 -0.00009 2.08732 A17 2.09806 -0.00002 -0.00000 -0.00015 -0.00016 2.09790 A18 2.09772 0.00003 0.00002 0.00022 0.00024 2.09797 A19 1.91859 0.00010 -0.00007 0.00036 0.00030 1.91889 A20 2.19429 -0.00010 0.00017 -0.00056 -0.00038 2.19390 A21 2.17031 0.00000 -0.00011 0.00019 0.00009 2.17039 A22 1.90568 0.00008 -0.00001 0.00025 0.00024 1.90592 A23 1.69434 0.00019 -0.00008 0.00090 0.00082 1.69516 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.734330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067489 0.000000 0.033188 2 6 0 -0.001630 0.000000 1.427249 3 6 0 1.248616 0.000000 2.047755 4 6 0 2.423088 -0.000000 1.303691 5 6 0 2.344768 0.000000 -0.094933 6 6 0 1.096794 0.000000 -0.732684 7 1 0 1.037501 0.000000 -1.814787 8 6 0 3.647392 -0.000000 -0.829035 9 8 0 3.422281 0.000000 -2.180087 10 8 0 4.695002 -0.000000 -2.875751 11 1 0 4.337073 0.000000 -3.782764 12 8 0 4.739850 -0.000000 -0.322053 13 1 0 3.395400 -0.000000 1.782278 14 17 0 1.339436 -0.000000 3.801974 15 1 0 -0.905088 0.000000 2.027728 16 1 0 -1.037340 0.000000 -0.455582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.406370 1.395759 0.000000 4 C 2.795917 2.427864 1.390329 0.000000 5 C 2.415658 2.796896 2.406795 1.400816 0.000000 6 C 1.393598 2.423190 2.784581 2.430202 1.401487 7 H 2.153140 3.404496 3.868307 3.412441 2.160288 8 C 3.813630 4.290243 3.745671 2.459155 1.495237 9 O 4.132443 4.973535 4.753890 3.624238 2.347104 10 O 5.580613 6.369785 6.009865 4.757029 3.640953 11 H 5.827663 6.780013 6.597993 5.434645 4.191583 12 O 4.820447 5.053879 4.219562 2.830271 2.405826 13 H 3.879551 3.415532 2.163136 1.083714 2.151220 14 Cl 4.022834 2.727229 1.756568 2.723181 4.024498 15 H 2.163276 1.084809 2.153797 3.406022 3.881657 16 H 1.086051 2.148895 3.390029 3.881959 3.401283 6 7 8 9 10 6 C 0.000000 7 H 1.083726 0.000000 8 C 2.552417 2.789845 0.000000 9 O 2.739136 2.412596 1.369677 0.000000 10 O 4.188059 3.808274 2.299246 1.450436 0.000000 11 H 4.449988 3.841888 3.033179 1.845377 0.975083 12 O 3.666125 3.991947 1.204365 2.277779 2.554091 13 H 3.407143 4.300995 2.623443 3.962456 4.835927 14 Cl 4.541145 5.624870 5.174254 6.334295 7.473408 15 H 3.409898 4.305644 5.374586 6.035879 7.443461 16 H 2.152049 2.480404 4.699594 4.781437 6.222295 11 12 13 14 15 11 H 0.000000 12 O 3.484071 0.000000 13 H 5.644151 2.497149 0.000000 14 Cl 8.155616 5.345130 2.882041 0.000000 15 H 7.825731 6.114475 4.307487 2.861091 0.000000 16 H 6.320953 5.778733 4.965602 4.876049 2.486829 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335219 -0.076622 -0.000000 2 6 0 1.985974 -1.427834 -0.000000 3 6 0 0.635337 -1.779859 -0.000000 4 6 0 -0.362374 -0.811568 0.000000 5 6 0 0.000000 0.541566 -0.000000 6 6 0 1.351937 0.910936 -0.000000 7 1 0 1.631027 1.958109 -0.000000 8 6 0 -1.125195 1.526283 0.000000 9 8 0 -0.628843 2.802861 -0.000000 10 8 0 -1.732618 3.743842 0.000000 11 1 0 -1.196955 4.558613 -0.000000 12 8 0 -2.298181 1.253156 0.000000 13 1 0 -1.411947 -1.081441 0.000000 14 17 0 0.188085 -3.478534 0.000000 15 1 0 2.747717 -2.200206 -0.000000 16 1 0 3.384463 0.203723 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2235563 0.4883591 0.4004159 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.0068688941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000241 Ang= -0.03 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') (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') 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) = -955.532708185 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0062 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 -0.000009593 -0.000000000 0.000022113 2 6 -0.000031881 0.000000000 -0.000023996 3 6 0.000019588 -0.000000000 0.000005482 4 6 0.000007658 0.000000000 -0.000035949 5 6 0.000037723 -0.000000000 -0.000004858 6 6 0.000005198 -0.000000000 0.000000896 7 1 -0.000001818 0.000000000 -0.000013371 8 6 -0.000075639 0.000000000 -0.000026313 9 8 -0.000020509 0.000000000 -0.000017926 10 8 0.000018394 -0.000000000 0.000032433 11 1 -0.000016847 0.000000000 0.000004239 12 8 0.000070008 -0.000000000 0.000027647 13 1 -0.000013307 0.000000000 0.000007477 14 17 -0.000009623 0.000000000 0.000011972 15 1 0.000011156 -0.000000000 0.000019499 16 1 0.000009493 -0.000000000 -0.000009345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075639 RMS 0.000021045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074925 RMS 0.000014539 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.49D-07 DEPred=-2.73D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.53D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00630 0.00828 0.01244 0.01699 0.02086 Eigenvalues --- 0.02104 0.02127 0.02137 0.02146 0.02157 Eigenvalues --- 0.02162 0.02170 0.02177 0.12891 0.15969 Eigenvalues --- 0.16012 0.16244 0.20039 0.21342 0.21843 Eigenvalues --- 0.22602 0.23552 0.24268 0.27903 0.29202 Eigenvalues --- 0.29420 0.29860 0.33781 0.35287 0.35363 Eigenvalues --- 0.35458 0.35842 0.37940 0.42447 0.43072 Eigenvalues --- 0.44484 0.45975 0.46480 0.47390 0.52192 Eigenvalues --- 0.52582 1.03835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.21349952D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92276 0.08950 -0.02024 0.00798 Iteration 1 RMS(Cart)= 0.00007445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.04D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00000 0.00002 -0.00003 -0.00001 2.63733 R2 2.63352 0.00001 -0.00003 0.00006 0.00003 2.63355 R3 2.05234 -0.00000 0.00000 -0.00001 -0.00001 2.05233 R4 2.63760 0.00001 -0.00002 0.00004 0.00002 2.63762 R5 2.04999 0.00000 -0.00000 0.00001 0.00000 2.05000 R6 2.62734 0.00001 0.00002 -0.00001 0.00001 2.62735 R7 3.31943 0.00001 0.00001 0.00003 0.00004 3.31947 R8 2.64716 -0.00001 -0.00004 0.00000 -0.00004 2.64712 R9 2.04792 -0.00001 0.00000 -0.00002 -0.00002 2.04790 R10 2.64843 0.00001 0.00004 -0.00001 0.00002 2.64845 R11 2.82559 -0.00003 -0.00003 -0.00005 -0.00009 2.82550 R12 2.04795 0.00001 0.00000 0.00003 0.00003 2.04798 R13 2.58831 -0.00001 -0.00001 -0.00001 -0.00002 2.58830 R14 2.27592 0.00007 0.00001 0.00006 0.00007 2.27599 R15 2.74093 -0.00002 -0.00003 0.00001 -0.00002 2.74091 R16 1.84264 0.00000 0.00000 0.00001 0.00001 1.84265 A1 2.10543 0.00000 0.00000 0.00001 0.00001 2.10544 A2 2.08482 0.00001 -0.00000 0.00007 0.00007 2.08488 A3 2.09294 -0.00001 0.00000 -0.00008 -0.00008 2.09286 A4 2.07869 -0.00001 -0.00001 -0.00002 -0.00003 2.07866 A5 2.11019 0.00003 0.00000 0.00015 0.00015 2.11034 A6 2.09430 -0.00002 0.00001 -0.00013 -0.00012 2.09418 A7 2.11619 0.00000 0.00001 0.00000 0.00001 2.11620 A8 2.08321 -0.00002 0.00001 -0.00008 -0.00006 2.08315 A9 2.08378 0.00001 -0.00002 0.00008 0.00005 2.08383 A10 2.07957 0.00001 -0.00000 0.00003 0.00003 2.07959 A11 2.11948 -0.00002 -0.00004 -0.00005 -0.00009 2.11939 A12 2.08414 0.00001 0.00004 0.00003 0.00007 2.08420 A13 2.09917 -0.00001 -0.00001 -0.00002 -0.00003 2.09914 A14 2.02805 0.00001 -0.00000 0.00004 0.00004 2.02808 A15 2.15597 -0.00000 0.00001 -0.00001 -0.00001 2.15596 A16 2.08732 0.00000 0.00001 0.00001 0.00001 2.08733 A17 2.09790 -0.00000 0.00001 -0.00002 -0.00002 2.09788 A18 2.09797 0.00000 -0.00001 0.00002 0.00000 2.09797 A19 1.91889 -0.00001 -0.00001 0.00002 0.00001 1.91889 A20 2.19390 0.00001 -0.00002 0.00003 0.00001 2.19392 A21 2.17039 -0.00000 0.00003 -0.00005 -0.00002 2.17038 A22 1.90592 -0.00005 -0.00004 -0.00014 -0.00017 1.90575 A23 1.69516 -0.00003 -0.00010 0.00000 -0.00010 1.69506 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.850346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3958 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3903 -DE/DX = 0.0 ! ! R7 R(3,14) 1.7566 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4015 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4952 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3697 -DE/DX = 0.0 ! ! R14 R(8,12) 1.2044 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4504 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6323 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.4513 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1003 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.905 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9947 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.249 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3592 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.3918 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.1504 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4374 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2734 -DE/DX = 0.0 ! ! A14 A(4,5,8) 116.1987 -DE/DX = 0.0 ! ! A15 A(6,5,8) 123.528 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5945 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2008 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2046 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.9441 -DE/DX = 0.0 ! ! A20 A(5,8,12) 125.7015 -DE/DX = 0.0 ! ! A21 A(9,8,12) 124.3545 -DE/DX = 0.0 ! ! A22 A(8,9,10) 109.2012 -DE/DX = -0.0001 ! ! A23 A(9,10,11) 97.1255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067489 0.000000 0.033188 2 6 0 -0.001630 0.000000 1.427249 3 6 0 1.248616 0.000000 2.047755 4 6 0 2.423088 -0.000000 1.303691 5 6 0 2.344768 0.000000 -0.094933 6 6 0 1.096794 0.000000 -0.732684 7 1 0 1.037501 0.000000 -1.814787 8 6 0 3.647392 -0.000000 -0.829035 9 8 0 3.422281 0.000000 -2.180087 10 8 0 4.695002 -0.000000 -2.875751 11 1 0 4.337073 0.000000 -3.782764 12 8 0 4.739850 -0.000000 -0.322053 13 1 0 3.395400 -0.000000 1.782278 14 17 0 1.339436 -0.000000 3.801974 15 1 0 -0.905088 0.000000 2.027728 16 1 0 -1.037340 0.000000 -0.455582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.406370 1.395759 0.000000 4 C 2.795917 2.427864 1.390329 0.000000 5 C 2.415658 2.796896 2.406795 1.400816 0.000000 6 C 1.393598 2.423190 2.784581 2.430202 1.401487 7 H 2.153140 3.404496 3.868307 3.412441 2.160288 8 C 3.813630 4.290243 3.745671 2.459155 1.495237 9 O 4.132443 4.973535 4.753890 3.624238 2.347104 10 O 5.580613 6.369785 6.009865 4.757029 3.640953 11 H 5.827663 6.780013 6.597993 5.434645 4.191583 12 O 4.820447 5.053879 4.219562 2.830271 2.405826 13 H 3.879551 3.415532 2.163136 1.083714 2.151220 14 Cl 4.022834 2.727229 1.756568 2.723181 4.024498 15 H 2.163276 1.084809 2.153797 3.406022 3.881657 16 H 1.086051 2.148895 3.390029 3.881959 3.401283 6 7 8 9 10 6 C 0.000000 7 H 1.083726 0.000000 8 C 2.552417 2.789845 0.000000 9 O 2.739136 2.412596 1.369677 0.000000 10 O 4.188059 3.808274 2.299246 1.450436 0.000000 11 H 4.449988 3.841888 3.033179 1.845377 0.975083 12 O 3.666125 3.991947 1.204365 2.277779 2.554091 13 H 3.407143 4.300995 2.623443 3.962456 4.835927 14 Cl 4.541145 5.624870 5.174254 6.334295 7.473408 15 H 3.409898 4.305644 5.374586 6.035879 7.443461 16 H 2.152049 2.480404 4.699594 4.781437 6.222295 11 12 13 14 15 11 H 0.000000 12 O 3.484071 0.000000 13 H 5.644151 2.497149 0.000000 14 Cl 8.155616 5.345130 2.882041 0.000000 15 H 7.825731 6.114475 4.307487 2.861091 0.000000 16 H 6.320953 5.778733 4.965602 4.876049 2.486829 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335219 -0.076622 0.000000 2 6 0 1.985974 -1.427834 0.000000 3 6 0 0.635337 -1.779859 -0.000000 4 6 0 -0.362374 -0.811568 -0.000000 5 6 0 0.000000 0.541566 0.000000 6 6 0 1.351937 0.910936 0.000000 7 1 0 1.631027 1.958109 0.000000 8 6 0 -1.125195 1.526283 -0.000000 9 8 0 -0.628843 2.802861 0.000000 10 8 0 -1.732618 3.743842 -0.000000 11 1 0 -1.196955 4.558613 0.000000 12 8 0 -2.298181 1.253156 -0.000000 13 1 0 -1.411947 -1.081441 -0.000000 14 17 0 0.188085 -3.478534 -0.000000 15 1 0 2.747717 -2.200206 0.000000 16 1 0 3.384463 0.203723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2235563 0.4883591 0.4004159 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55616 -19.25564 -19.23407 -19.14893 -10.33150 Alpha occ. eigenvalues -- -10.26709 -10.22913 -10.22196 -10.21879 -10.21873 Alpha occ. eigenvalues -- -10.21801 -9.47246 -7.23649 -7.22670 -7.22635 Alpha occ. eigenvalues -- -1.16794 -1.05494 -0.95146 -0.90349 -0.85083 Alpha occ. eigenvalues -- -0.78315 -0.75117 -0.66622 -0.62398 -0.58942 Alpha occ. eigenvalues -- -0.55411 -0.53086 -0.50493 -0.48001 -0.47898 Alpha occ. eigenvalues -- -0.46093 -0.45154 -0.44554 -0.41006 -0.39053 Alpha occ. eigenvalues -- -0.38843 -0.37723 -0.37396 -0.34132 -0.32078 Alpha occ. eigenvalues -- -0.28862 -0.28815 -0.27680 -0.26002 Alpha virt. eigenvalues -- -0.06109 -0.02563 -0.01126 0.02403 0.04367 Alpha virt. eigenvalues -- 0.06831 0.10226 0.14371 0.15061 0.15564 Alpha virt. eigenvalues -- 0.17471 0.22146 0.24979 0.25269 0.27722 Alpha virt. eigenvalues -- 0.28089 0.34077 0.37236 0.39316 0.40070 Alpha virt. eigenvalues -- 0.42399 0.43734 0.49680 0.49900 0.51017 Alpha virt. eigenvalues -- 0.53287 0.54162 0.54789 0.58006 0.58506 Alpha virt. eigenvalues -- 0.58550 0.59629 0.61661 0.61741 0.63459 Alpha virt. eigenvalues -- 0.67437 0.67704 0.74068 0.74494 0.74860 Alpha virt. eigenvalues -- 0.75472 0.79914 0.80379 0.81777 0.82414 Alpha virt. eigenvalues -- 0.83330 0.85942 0.86613 0.86887 0.88772 Alpha virt. eigenvalues -- 0.91320 0.91664 0.93816 0.95058 0.95134 Alpha virt. eigenvalues -- 0.96983 0.99728 1.04992 1.05859 1.07244 Alpha virt. eigenvalues -- 1.08929 1.10510 1.18488 1.20992 1.22117 Alpha virt. eigenvalues -- 1.22706 1.26597 1.28298 1.32383 1.35098 Alpha virt. eigenvalues -- 1.36635 1.37190 1.42626 1.42647 1.44792 Alpha virt. eigenvalues -- 1.45503 1.46132 1.51468 1.53788 1.57873 Alpha virt. eigenvalues -- 1.64546 1.69558 1.71773 1.74755 1.75240 Alpha virt. eigenvalues -- 1.79332 1.82376 1.85570 1.88065 1.90154 Alpha virt. eigenvalues -- 1.90930 1.94850 1.98875 2.00953 2.02958 Alpha virt. eigenvalues -- 2.06038 2.11801 2.12500 2.12687 2.14114 Alpha virt. eigenvalues -- 2.17732 2.24185 2.26114 2.27546 2.30156 Alpha virt. eigenvalues -- 2.36980 2.40802 2.44858 2.49380 2.55349 Alpha virt. eigenvalues -- 2.59558 2.60543 2.63978 2.69180 2.70915 Alpha virt. eigenvalues -- 2.71941 2.74459 2.82878 2.88335 2.96189 Alpha virt. eigenvalues -- 2.99130 3.13560 3.18071 3.38572 3.56139 Alpha virt. eigenvalues -- 3.93200 4.04073 4.07596 4.09071 4.22812 Alpha virt. eigenvalues -- 4.25713 4.32460 4.39158 4.51143 4.69083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881286 0.526509 -0.022084 -0.038964 -0.012331 0.510010 2 C 0.526509 4.914757 0.524222 -0.044303 -0.032217 -0.036855 3 C -0.022084 0.524222 4.991071 0.466272 -0.017716 -0.035862 4 C -0.038964 -0.044303 0.466272 5.083216 0.488682 -0.077910 5 C -0.012331 -0.032217 -0.017716 0.488682 4.905102 0.505947 6 C 0.510010 -0.036855 -0.035862 -0.077910 0.505947 4.997734 7 H -0.041608 0.004574 0.000338 0.005457 -0.036681 0.356577 8 C 0.003461 0.000547 0.006203 -0.036882 0.338855 -0.041860 9 O 0.000246 0.000002 -0.000058 0.005013 -0.072330 -0.002807 10 O -0.000000 0.000000 0.000000 -0.000043 0.002439 0.000021 11 H -0.000001 0.000000 -0.000000 -0.000001 -0.000134 -0.000046 12 O -0.000065 -0.000002 0.000963 0.001566 -0.076030 0.003521 13 H 0.000138 0.004047 -0.041554 0.357676 -0.038415 0.005179 14 Cl 0.004455 -0.067115 0.243082 -0.066465 0.004036 0.000550 15 H -0.037501 0.362257 -0.041696 0.004366 0.000426 0.004484 16 H 0.360971 -0.040997 0.004326 0.000912 0.003182 -0.036460 7 8 9 10 11 12 1 C -0.041608 0.003461 0.000246 -0.000000 -0.000001 -0.000065 2 C 0.004574 0.000547 0.000002 0.000000 0.000000 -0.000002 3 C 0.000338 0.006203 -0.000058 0.000000 -0.000000 0.000963 4 C 0.005457 -0.036882 0.005013 -0.000043 -0.000001 0.001566 5 C -0.036681 0.338855 -0.072330 0.002439 -0.000134 -0.076030 6 C 0.356577 -0.041860 -0.002807 0.000021 -0.000046 0.003521 7 H 0.557747 -0.010543 0.010133 -0.000204 -0.000015 0.000065 8 C -0.010543 4.381830 0.158051 -0.017277 0.003732 0.582794 9 O 0.010133 0.158051 8.258693 0.064064 -0.017169 -0.075793 10 O -0.000204 -0.017277 0.064064 8.085106 0.217783 0.001166 11 H -0.000015 0.003732 -0.017169 0.217783 0.371265 0.000970 12 O 0.000065 0.582794 -0.075793 0.001166 0.000970 7.993751 13 H -0.000137 -0.008611 0.000367 -0.000004 -0.000000 0.014109 14 Cl 0.000011 -0.000136 0.000000 -0.000000 0.000000 -0.000001 15 H -0.000141 0.000006 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004821 -0.000148 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000138 0.004455 -0.037501 0.360971 2 C 0.004047 -0.067115 0.362257 -0.040997 3 C -0.041554 0.243082 -0.041696 0.004326 4 C 0.357676 -0.066465 0.004366 0.000912 5 C -0.038415 0.004036 0.000426 0.003182 6 C 0.005179 0.000550 0.004484 -0.036460 7 H -0.000137 0.000011 -0.000141 -0.004821 8 C -0.008611 -0.000136 0.000006 -0.000148 9 O 0.000367 0.000000 0.000000 0.000000 10 O -0.000004 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 12 O 0.014109 -0.000001 0.000000 0.000000 13 H 0.516672 -0.000414 -0.000139 0.000016 14 Cl -0.000414 16.890007 -0.000259 -0.000152 15 H -0.000139 -0.000259 0.549931 -0.005419 16 H 0.000016 -0.000152 -0.005419 0.569035 Mulliken charges: 1 1 C -0.134523 2 C -0.115425 3 C -0.077507 4 C -0.148593 5 C 0.037188 6 C -0.152220 7 H 0.159249 8 C 0.639980 9 O -0.328411 10 O -0.353050 11 H 0.423616 12 O -0.447014 13 H 0.191070 14 Cl -0.007597 15 H 0.163684 16 H 0.149554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015031 2 C 0.048259 3 C -0.077507 4 C 0.042477 5 C 0.037188 6 C 0.007029 8 C 0.639980 9 O -0.328411 10 O 0.070566 12 O -0.447014 14 Cl -0.007597 Electronic spatial extent (au): = 2478.7917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8474 Y= 2.2540 Z= -0.0000 Tot= 4.4590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0325 YY= -56.9575 ZZ= -69.9203 XY= 3.0785 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3958 YY= 8.6793 ZZ= -4.2835 XY= 3.0785 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8741 YYY= 116.3221 ZZZ= -0.0000 XYY= -6.4177 XXY= -11.8659 XXZ= -0.0000 XZZ= -9.5786 YZZ= 8.2309 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.9275 YYYY= -1630.4288 ZZZZ= -66.6229 XXXY= 308.1027 XXXZ= 0.0000 YYYX= 222.7917 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -495.2399 XXZZ= -159.0250 YYZZ= -372.5870 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 94.5788 N-N= 6.400068688941D+02 E-N=-3.530431938341D+03 KE= 9.496471989607D+02 Symmetry A' KE= 8.839630547736D+02 Symmetry A" KE= 6.568414418715D+01 B after Tr= -0.034899 -0.000000 0.000287 Rot= 1.000000 0.000000 0.000328 -0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,9,B9,8,A8,5,D7,0 H,10,B10,9,A9,8,D8,0 O,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 Cl,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.3956168 B2=1.39575868 B3=1.39032899 B4=1.40081579 B5=1.39359763 B6=1.08372608 B7=1.49523677 B8=1.36967723 B9=1.45043605 B10=0.97508282 B11=1.20436492 B12=1.08371387 B13=1.75656849 B14=1.08480922 B15=1.08605093 A1=119.10030925 A2=121.24898156 A3=119.15044678 A4=120.63233035 A5=120.20081248 A6=123.52796341 A7=109.944061 A8=109.20117982 A9=97.12546465 A10=125.70147645 A11=119.4121527 A12=119.39180029 A13=120.90497996 A14=119.45125628 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O3Cl mcPBA sy n anti conformer 2\\0,1\C,-0.0674894561,0.,0.0331875193\C,-0.001630198 5,0.,1.4272494977\C,1.248615862,0.,2.0477549927\C,2.4230876265,0.,1.30 36913043\C,2.3447684897,0.,-0.0949333738\C,1.0967936687,0.,-0.73268397 59\H,1.0375011942,0.,-1.8147868465\C,3.6473918444,0.,-0.829035132\O,3. 4222812593,0.,-2.1800869263\O,4.6950015375,0.,-2.8757505106\H,4.337072 546,0.,-3.7827639272\O,4.7398497618,0.,-0.3220533113\H,3.3953997214,0. ,1.782277707\Cl,1.3394363437,0.,3.8019740502\H,-0.9050883964,0.,2.0277 279223\H,-1.0373402732,0.,-0.4555823879\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-955.5327082\RMSD=3.012e-09\RMSF=2.104e-05\Dipole=-1.3005996 ,0.,-1.1773095\Quadrupole=-3.7778643,-3.1846946,6.9625589,0.,0.1538582 ,0.\PG=CS [SG(C7H5Cl1O3)]\\@ The archive entry for this job was punched. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 13 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:33:42 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.chk" ----------------------------------- C7H5O3Cl mcPBA syn anti conformer 2 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0674894561,0.,0.0331875193 C,0,-0.0016301985,0.,1.4272494977 C,0,1.248615862,0.,2.0477549927 C,0,2.4230876265,0.,1.3036913043 C,0,2.3447684897,0.,-0.0949333738 C,0,1.0967936687,0.,-0.7326839759 H,0,1.0375011942,0.,-1.8147868465 C,0,3.6473918444,0.,-0.829035132 O,0,3.4222812593,0.,-2.1800869263 O,0,4.6950015375,0.,-2.8757505106 H,0,4.337072546,0.,-3.7827639272 O,0,4.7398497618,0.,-0.3220533113 H,0,3.3953997214,0.,1.782277707 Cl,0,1.3394363437,0.,3.8019740502 H,0,-0.9050883964,0.,2.0277279223 H,0,-1.0373402732,0.,-0.4555823879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3936 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3958 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3903 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.7566 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4015 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4952 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3697 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.2044 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4504 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9751 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6323 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.4513 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.9164 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1003 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.905 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.9947 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.249 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.3592 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.3918 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.1504 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.4374 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.4122 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2734 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 116.1987 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 123.528 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5945 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.2008 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.2046 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 109.9441 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 125.7015 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 124.3545 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 109.2012 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 97.1255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067489 0.000000 0.033188 2 6 0 -0.001630 0.000000 1.427249 3 6 0 1.248616 0.000000 2.047755 4 6 0 2.423088 -0.000000 1.303691 5 6 0 2.344768 0.000000 -0.094933 6 6 0 1.096794 0.000000 -0.732684 7 1 0 1.037501 0.000000 -1.814787 8 6 0 3.647392 -0.000000 -0.829035 9 8 0 3.422281 0.000000 -2.180087 10 8 0 4.695002 -0.000000 -2.875751 11 1 0 4.337073 -0.000000 -3.782764 12 8 0 4.739850 -0.000000 -0.322053 13 1 0 3.395400 -0.000000 1.782278 14 17 0 1.339436 -0.000000 3.801974 15 1 0 -0.905088 0.000000 2.027728 16 1 0 -1.037340 0.000000 -0.455582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.406370 1.395759 0.000000 4 C 2.795917 2.427864 1.390329 0.000000 5 C 2.415658 2.796896 2.406795 1.400816 0.000000 6 C 1.393598 2.423190 2.784581 2.430202 1.401487 7 H 2.153140 3.404496 3.868307 3.412441 2.160288 8 C 3.813630 4.290243 3.745671 2.459155 1.495237 9 O 4.132443 4.973535 4.753890 3.624238 2.347104 10 O 5.580613 6.369785 6.009865 4.757029 3.640953 11 H 5.827663 6.780013 6.597993 5.434645 4.191583 12 O 4.820447 5.053879 4.219562 2.830271 2.405826 13 H 3.879551 3.415532 2.163136 1.083714 2.151220 14 Cl 4.022834 2.727229 1.756568 2.723181 4.024498 15 H 2.163276 1.084809 2.153797 3.406022 3.881657 16 H 1.086051 2.148895 3.390029 3.881959 3.401283 6 7 8 9 10 6 C 0.000000 7 H 1.083726 0.000000 8 C 2.552417 2.789845 0.000000 9 O 2.739136 2.412596 1.369677 0.000000 10 O 4.188059 3.808274 2.299246 1.450436 0.000000 11 H 4.449988 3.841888 3.033179 1.845377 0.975083 12 O 3.666125 3.991947 1.204365 2.277779 2.554091 13 H 3.407143 4.300995 2.623443 3.962456 4.835927 14 Cl 4.541145 5.624870 5.174254 6.334295 7.473408 15 H 3.409898 4.305644 5.374586 6.035879 7.443461 16 H 2.152049 2.480404 4.699594 4.781437 6.222295 11 12 13 14 15 11 H 0.000000 12 O 3.484071 0.000000 13 H 5.644151 2.497149 0.000000 14 Cl 8.155616 5.345130 2.882041 0.000000 15 H 7.825731 6.114475 4.307487 2.861091 0.000000 16 H 6.320953 5.778733 4.965602 4.876049 2.486829 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335219 -0.076622 -0.000000 2 6 0 1.985974 -1.427834 -0.000000 3 6 0 0.635337 -1.779859 -0.000000 4 6 0 -0.362374 -0.811568 0.000000 5 6 0 0.000000 0.541566 0.000000 6 6 0 1.351937 0.910936 -0.000000 7 1 0 1.631027 1.958109 -0.000000 8 6 0 -1.125195 1.526283 0.000000 9 8 0 -0.628843 2.802861 0.000000 10 8 0 -1.732618 3.743842 0.000000 11 1 0 -1.196955 4.558613 0.000000 12 8 0 -2.298181 1.253156 0.000000 13 1 0 -1.411947 -1.081441 0.000000 14 17 0 0.188085 -3.478534 -0.000000 15 1 0 2.747717 -2.200206 -0.000000 16 1 0 3.384463 0.203723 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2235563 0.4883591 0.4004159 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.0068688941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513585/Gau-31527.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') (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') 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) = -955.532708185 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 179 NOA= 44 NOB= 44 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=198809303. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 1.52D+02 6.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 3.20D+01 1.25D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 3.47D-01 1.22D-01. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 2.26D-03 8.23D-03. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 6.72D-06 3.18D-04. 45 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 7.06D-09 8.62D-06. 14 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 5.22D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 3.61D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 92.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55616 -19.25564 -19.23407 -19.14893 -10.33150 Alpha occ. eigenvalues -- -10.26709 -10.22913 -10.22196 -10.21879 -10.21873 Alpha occ. eigenvalues -- -10.21801 -9.47246 -7.23648 -7.22670 -7.22635 Alpha occ. eigenvalues -- -1.16794 -1.05494 -0.95146 -0.90349 -0.85083 Alpha occ. eigenvalues -- -0.78315 -0.75117 -0.66622 -0.62398 -0.58942 Alpha occ. eigenvalues -- -0.55411 -0.53086 -0.50493 -0.48001 -0.47898 Alpha occ. eigenvalues -- -0.46093 -0.45154 -0.44554 -0.41006 -0.39053 Alpha occ. eigenvalues -- -0.38843 -0.37723 -0.37396 -0.34132 -0.32078 Alpha occ. eigenvalues -- -0.28862 -0.28815 -0.27680 -0.26002 Alpha virt. eigenvalues -- -0.06109 -0.02563 -0.01126 0.02403 0.04367 Alpha virt. eigenvalues -- 0.06831 0.10226 0.14371 0.15061 0.15564 Alpha virt. eigenvalues -- 0.17471 0.22146 0.24979 0.25269 0.27722 Alpha virt. eigenvalues -- 0.28089 0.34077 0.37236 0.39316 0.40070 Alpha virt. eigenvalues -- 0.42399 0.43734 0.49680 0.49900 0.51017 Alpha virt. eigenvalues -- 0.53287 0.54162 0.54789 0.58006 0.58506 Alpha virt. eigenvalues -- 0.58550 0.59629 0.61661 0.61741 0.63459 Alpha virt. eigenvalues -- 0.67437 0.67704 0.74068 0.74494 0.74860 Alpha virt. eigenvalues -- 0.75472 0.79914 0.80379 0.81777 0.82414 Alpha virt. eigenvalues -- 0.83330 0.85942 0.86613 0.86887 0.88772 Alpha virt. eigenvalues -- 0.91320 0.91664 0.93816 0.95058 0.95134 Alpha virt. eigenvalues -- 0.96983 0.99728 1.04992 1.05859 1.07244 Alpha virt. eigenvalues -- 1.08929 1.10510 1.18488 1.20992 1.22117 Alpha virt. eigenvalues -- 1.22706 1.26597 1.28298 1.32383 1.35098 Alpha virt. eigenvalues -- 1.36635 1.37190 1.42626 1.42647 1.44792 Alpha virt. eigenvalues -- 1.45503 1.46132 1.51468 1.53788 1.57873 Alpha virt. eigenvalues -- 1.64546 1.69558 1.71773 1.74755 1.75240 Alpha virt. eigenvalues -- 1.79332 1.82376 1.85570 1.88065 1.90154 Alpha virt. eigenvalues -- 1.90930 1.94850 1.98875 2.00953 2.02958 Alpha virt. eigenvalues -- 2.06038 2.11801 2.12500 2.12687 2.14114 Alpha virt. eigenvalues -- 2.17732 2.24185 2.26114 2.27546 2.30156 Alpha virt. eigenvalues -- 2.36980 2.40802 2.44858 2.49380 2.55349 Alpha virt. eigenvalues -- 2.59558 2.60543 2.63978 2.69180 2.70915 Alpha virt. eigenvalues -- 2.71941 2.74459 2.82878 2.88335 2.96189 Alpha virt. eigenvalues -- 2.99130 3.13560 3.18071 3.38572 3.56139 Alpha virt. eigenvalues -- 3.93200 4.04073 4.07596 4.09071 4.22812 Alpha virt. eigenvalues -- 4.25713 4.32460 4.39158 4.51143 4.69083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881287 0.526509 -0.022084 -0.038964 -0.012331 0.510010 2 C 0.526509 4.914758 0.524222 -0.044303 -0.032217 -0.036855 3 C -0.022084 0.524222 4.991072 0.466272 -0.017716 -0.035862 4 C -0.038964 -0.044303 0.466272 5.083215 0.488682 -0.077910 5 C -0.012331 -0.032217 -0.017716 0.488682 4.905101 0.505947 6 C 0.510010 -0.036855 -0.035862 -0.077910 0.505947 4.997734 7 H -0.041608 0.004574 0.000338 0.005457 -0.036681 0.356577 8 C 0.003461 0.000547 0.006203 -0.036882 0.338855 -0.041860 9 O 0.000246 0.000002 -0.000058 0.005013 -0.072330 -0.002807 10 O -0.000000 0.000000 0.000000 -0.000043 0.002439 0.000021 11 H -0.000001 0.000000 -0.000000 -0.000001 -0.000134 -0.000046 12 O -0.000065 -0.000002 0.000963 0.001566 -0.076030 0.003521 13 H 0.000138 0.004047 -0.041554 0.357676 -0.038415 0.005179 14 Cl 0.004455 -0.067115 0.243082 -0.066465 0.004036 0.000550 15 H -0.037501 0.362257 -0.041696 0.004366 0.000426 0.004484 16 H 0.360971 -0.040997 0.004326 0.000912 0.003182 -0.036460 7 8 9 10 11 12 1 C -0.041608 0.003461 0.000246 -0.000000 -0.000001 -0.000065 2 C 0.004574 0.000547 0.000002 0.000000 0.000000 -0.000002 3 C 0.000338 0.006203 -0.000058 0.000000 -0.000000 0.000963 4 C 0.005457 -0.036882 0.005013 -0.000043 -0.000001 0.001566 5 C -0.036681 0.338855 -0.072330 0.002439 -0.000134 -0.076030 6 C 0.356577 -0.041860 -0.002807 0.000021 -0.000046 0.003521 7 H 0.557747 -0.010543 0.010133 -0.000204 -0.000015 0.000065 8 C -0.010543 4.381830 0.158051 -0.017277 0.003732 0.582794 9 O 0.010133 0.158051 8.258693 0.064064 -0.017169 -0.075793 10 O -0.000204 -0.017277 0.064064 8.085106 0.217783 0.001166 11 H -0.000015 0.003732 -0.017169 0.217783 0.371265 0.000970 12 O 0.000065 0.582794 -0.075793 0.001166 0.000970 7.993751 13 H -0.000137 -0.008611 0.000367 -0.000004 -0.000000 0.014109 14 Cl 0.000011 -0.000136 0.000000 -0.000000 0.000000 -0.000001 15 H -0.000141 0.000006 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004821 -0.000148 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000138 0.004455 -0.037501 0.360971 2 C 0.004047 -0.067115 0.362257 -0.040997 3 C -0.041554 0.243082 -0.041696 0.004326 4 C 0.357676 -0.066465 0.004366 0.000912 5 C -0.038415 0.004036 0.000426 0.003182 6 C 0.005179 0.000550 0.004484 -0.036460 7 H -0.000137 0.000011 -0.000141 -0.004821 8 C -0.008611 -0.000136 0.000006 -0.000148 9 O 0.000367 0.000000 0.000000 0.000000 10 O -0.000004 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 12 O 0.014109 -0.000001 0.000000 0.000000 13 H 0.516672 -0.000414 -0.000139 0.000016 14 Cl -0.000414 16.890006 -0.000259 -0.000152 15 H -0.000139 -0.000259 0.549931 -0.005419 16 H 0.000016 -0.000152 -0.005419 0.569035 Mulliken charges: 1 1 C -0.134523 2 C -0.115425 3 C -0.077507 4 C -0.148593 5 C 0.037188 6 C -0.152220 7 H 0.159249 8 C 0.639979 9 O -0.328411 10 O -0.353050 11 H 0.423617 12 O -0.447014 13 H 0.191070 14 Cl -0.007597 15 H 0.163684 16 H 0.149554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015031 2 C 0.048259 3 C -0.077507 4 C 0.042477 5 C 0.037188 6 C 0.007029 8 C 0.639979 9 O -0.328411 10 O 0.070566 12 O -0.447014 14 Cl -0.007597 APT charges: 1 1 C -0.013252 2 C -0.081626 3 C 0.410381 4 C -0.108582 5 C -0.146015 6 C -0.033502 7 H 0.059361 8 C 1.225320 9 O -0.470467 10 O -0.289471 11 H 0.291521 12 O -0.679807 13 H 0.100806 14 Cl -0.344512 15 H 0.056762 16 H 0.023085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009833 2 C -0.024865 3 C 0.410381 4 C -0.007776 5 C -0.146015 6 C 0.025859 8 C 1.225320 9 O -0.470467 10 O 0.002050 12 O -0.679807 14 Cl -0.344512 Electronic spatial extent (au): = 2478.7917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8474 Y= 2.2540 Z= 0.0000 Tot= 4.4590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0325 YY= -56.9575 ZZ= -69.9203 XY= 3.0785 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3958 YY= 8.6793 ZZ= -4.2835 XY= 3.0785 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8741 YYY= 116.3221 ZZZ= 0.0000 XYY= -6.4177 XXY= -11.8659 XXZ= 0.0000 XZZ= -9.5786 YZZ= 8.2309 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.9274 YYYY= -1630.4286 ZZZZ= -66.6229 XXXY= 308.1027 XXXZ= 0.0000 YYYX= 222.7917 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -495.2399 XXZZ= -159.0250 YYZZ= -372.5870 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 94.5788 N-N= 6.400068688941D+02 E-N=-3.530431940474D+03 KE= 9.496471996175D+02 Symmetry A' KE= 8.839630552660D+02 Symmetry A" KE= 6.568414435144D+01 Exact polarizability: 104.194 -10.356 138.695 0.000 -0.000 33.949 Approx polarizability: 181.768 -3.038 202.362 -0.000 -0.000 51.851 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 --- -1.3412 -0.8684 -0.0012 0.0013 0.0014 5.6868 Low frequencies --- 27.5684 73.9483 108.3308 Diagonal vibrational polarizability: 5.3930799 16.4023788 1469.4398153 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 -- 27.5502 73.9478 108.3306 Red. masses -- 3.6625 1.4844 4.9995 Frc consts -- 0.0016 0.0048 0.0346 IR Inten -- 26.0931 107.8699 3.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.10 0.00 -0.00 0.01 -0.00 0.00 0.11 2 6 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.14 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 4 6 -0.00 0.00 0.01 0.00 0.00 0.03 -0.00 -0.00 -0.23 5 6 0.00 0.00 0.06 0.00 0.00 0.03 -0.00 -0.00 -0.21 6 6 0.00 -0.00 0.11 0.00 0.00 0.02 -0.00 -0.00 -0.06 7 1 0.00 -0.00 0.16 0.00 0.00 0.01 -0.00 0.00 -0.04 8 6 0.00 -0.00 0.07 0.00 -0.00 0.04 -0.00 0.00 -0.12 9 8 -0.00 -0.00 -0.20 -0.00 -0.00 -0.03 0.00 -0.00 -0.26 10 8 0.00 0.00 -0.11 -0.00 -0.00 -0.14 0.00 0.00 0.27 11 1 0.00 0.00 -0.88 -0.00 -0.00 0.98 0.00 0.00 0.66 12 8 0.00 -0.00 0.28 0.00 -0.00 0.07 -0.00 0.00 0.12 13 1 -0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 0.00 -0.31 14 17 0.00 0.00 -0.09 -0.00 0.00 -0.03 0.00 -0.00 0.05 15 1 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.31 16 1 0.00 -0.00 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.25 4 5 6 A' A" A" Frequencies -- 131.2492 190.4963 205.3448 Red. masses -- 9.0040 6.1356 5.5388 Frc consts -- 0.0914 0.1312 0.1376 IR Inten -- 0.9994 0.0619 1.5134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.02 2 6 -0.08 0.06 -0.00 -0.00 0.00 0.21 0.00 -0.00 0.28 3 6 -0.05 -0.04 -0.00 -0.00 0.00 0.29 0.00 -0.00 0.05 4 6 -0.14 -0.11 0.00 -0.00 0.00 0.37 0.00 -0.00 -0.14 5 6 -0.21 -0.09 0.00 -0.00 -0.00 0.07 -0.00 0.00 -0.20 6 6 -0.23 -0.01 0.00 -0.00 0.00 -0.21 -0.00 -0.00 -0.30 7 1 -0.31 0.01 0.00 -0.00 0.00 -0.52 0.00 -0.00 -0.48 8 6 -0.13 0.01 0.00 -0.00 -0.00 -0.07 0.00 0.00 0.05 9 8 0.10 -0.07 0.00 -0.00 -0.00 -0.16 0.00 0.00 0.28 10 8 0.33 0.19 -0.00 0.00 0.00 0.13 -0.00 -0.00 -0.16 11 1 0.53 0.06 0.00 0.00 0.00 0.09 -0.00 0.00 -0.23 12 8 -0.18 0.20 0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.16 13 1 -0.12 -0.19 -0.00 -0.00 0.00 0.48 0.00 -0.00 -0.16 14 17 0.23 -0.12 0.00 0.00 0.00 -0.16 0.00 -0.00 -0.04 15 1 -0.03 0.11 -0.00 -0.00 0.00 0.22 0.00 0.00 0.56 16 1 -0.18 0.15 -0.00 -0.00 -0.00 -0.21 -0.00 -0.00 0.08 7 8 9 A' A' A' Frequencies -- 246.8619 337.0434 363.7271 Red. masses -- 8.8643 9.7341 7.5143 Frc consts -- 0.3183 0.6515 0.5857 IR Inten -- 1.3316 2.7034 2.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 0.00 0.07 -0.13 -0.00 0.07 0.07 0.00 2 6 0.13 0.14 0.00 0.03 -0.12 0.00 0.31 -0.02 -0.00 3 6 0.14 0.06 -0.00 0.02 -0.04 0.00 0.32 -0.13 -0.00 4 6 0.09 -0.03 -0.00 0.09 0.06 -0.00 0.24 -0.16 0.00 5 6 -0.03 -0.05 -0.00 0.08 0.09 -0.00 -0.05 -0.06 0.00 6 6 -0.07 0.09 -0.00 0.13 -0.03 -0.00 -0.05 -0.02 0.00 7 1 -0.16 0.11 0.00 0.25 -0.06 0.00 -0.10 -0.00 -0.00 8 6 -0.12 -0.21 0.00 -0.14 0.02 0.00 -0.09 0.06 -0.00 9 8 0.02 -0.29 0.00 -0.28 0.09 0.00 -0.05 0.08 -0.00 10 8 0.30 -0.01 -0.00 0.04 0.54 -0.00 -0.09 0.07 0.00 11 1 0.52 -0.16 -0.00 0.41 0.29 -0.00 -0.09 0.07 0.00 12 8 -0.11 -0.26 0.00 -0.06 -0.33 0.00 -0.14 0.28 0.00 13 1 0.11 -0.13 -0.00 0.08 0.10 -0.00 0.29 -0.37 0.00 14 17 -0.17 0.19 0.00 0.02 -0.08 0.00 -0.14 -0.11 -0.00 15 1 0.19 0.20 0.00 0.00 -0.15 0.00 0.45 0.11 -0.00 16 1 -0.01 0.27 0.00 0.09 -0.18 -0.00 0.02 0.25 0.00 10 11 12 A' A" A' Frequencies -- 412.2510 435.3701 496.5990 Red. masses -- 10.0029 3.3296 7.0970 Frc consts -- 1.0016 0.3718 1.0312 IR Inten -- 5.1921 0.1541 3.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.32 0.00 0.00 -0.00 0.27 -0.09 0.04 0.00 2 6 0.09 -0.27 -0.00 -0.00 0.00 -0.17 0.07 0.03 0.00 3 6 0.05 0.06 0.00 -0.00 0.00 -0.11 0.07 -0.04 -0.00 4 6 -0.03 -0.04 -0.00 -0.00 0.00 0.20 -0.11 -0.24 0.00 5 6 -0.07 -0.08 -0.00 0.00 0.00 -0.18 -0.15 -0.21 0.00 6 6 0.04 -0.34 -0.00 0.00 0.00 -0.10 -0.25 -0.16 -0.00 7 1 0.17 -0.37 0.00 0.00 0.00 -0.14 -0.43 -0.11 -0.00 8 6 -0.14 -0.01 -0.00 -0.00 0.00 -0.09 0.19 0.04 0.00 9 8 -0.07 -0.06 0.00 -0.00 -0.00 0.04 0.07 0.20 -0.00 10 8 -0.03 0.00 -0.00 0.00 0.00 -0.01 -0.07 0.15 0.00 11 1 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.12 0.18 0.00 12 8 -0.19 0.17 -0.00 0.00 -0.00 0.04 0.26 -0.18 -0.00 13 1 0.01 -0.19 -0.00 -0.00 0.00 0.56 -0.05 -0.44 0.00 14 17 0.11 0.33 0.00 0.00 -0.00 0.01 -0.01 0.11 0.00 15 1 -0.07 -0.43 -0.00 -0.00 -0.00 -0.28 0.12 0.07 0.00 16 1 0.08 -0.25 0.00 0.00 -0.00 0.61 -0.14 0.23 0.00 13 14 15 A" A' A" Frequencies -- 511.3662 669.3028 680.4889 Red. masses -- 5.5761 7.3212 3.5018 Frc consts -- 0.8591 1.9323 0.9554 IR Inten -- 4.1949 2.3977 1.5796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.46 0.15 -0.00 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 -0.02 0.25 0.00 0.00 0.00 -0.16 3 6 0.00 -0.00 0.44 -0.09 0.13 -0.00 -0.00 -0.00 0.23 4 6 -0.00 -0.00 -0.02 -0.30 -0.12 0.00 -0.00 -0.00 -0.16 5 6 -0.00 -0.00 -0.32 0.06 -0.21 0.00 0.00 -0.00 0.13 6 6 -0.00 -0.00 0.20 0.16 -0.14 0.00 0.00 0.00 -0.17 7 1 -0.00 -0.00 0.49 -0.19 -0.05 -0.00 -0.00 0.00 -0.45 8 6 0.00 0.00 -0.20 0.02 -0.07 -0.00 0.00 -0.00 0.17 9 8 0.00 0.00 0.08 -0.08 -0.06 0.00 -0.00 -0.00 -0.04 10 8 -0.00 0.00 -0.02 -0.05 0.09 -0.00 -0.00 -0.00 0.01 11 1 -0.00 0.00 0.01 0.11 -0.01 0.00 -0.00 0.00 -0.02 12 8 0.00 -0.00 0.09 -0.02 0.09 0.00 -0.00 0.00 -0.05 13 1 -0.00 -0.00 -0.17 -0.32 -0.06 -0.00 -0.00 0.00 -0.47 14 17 -0.00 0.00 -0.03 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.52 -0.23 0.04 -0.00 0.00 0.00 -0.58 16 1 -0.00 0.00 -0.22 0.48 0.09 -0.00 0.00 0.00 0.12 16 17 18 A" A' A" Frequencies -- 732.7381 746.2607 810.0801 Red. masses -- 3.1709 9.1060 1.5832 Frc consts -- 1.0031 2.9879 0.6121 IR Inten -- 41.3985 88.8714 15.1606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.17 -0.03 0.00 0.00 0.00 -0.07 2 6 -0.00 0.00 -0.02 0.26 -0.04 -0.00 0.00 0.00 -0.10 3 6 -0.00 -0.00 0.05 0.07 0.33 0.00 0.00 0.00 0.07 4 6 -0.00 -0.00 0.01 -0.15 0.23 -0.00 -0.00 0.00 -0.01 5 6 0.00 -0.00 -0.20 -0.24 0.22 -0.00 -0.00 0.00 0.12 6 6 0.00 0.00 -0.02 -0.12 -0.24 0.00 -0.00 -0.00 -0.09 7 1 0.00 0.00 0.63 -0.00 -0.27 -0.00 0.00 -0.00 0.41 8 6 0.00 -0.00 0.35 -0.13 0.21 0.00 -0.00 -0.00 -0.11 9 8 -0.00 -0.00 -0.07 0.14 0.13 -0.00 0.00 0.00 0.02 10 8 -0.00 0.00 0.00 0.11 -0.17 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.02 -0.25 0.06 -0.00 -0.00 0.00 0.01 12 8 -0.00 0.00 -0.10 -0.07 -0.20 -0.00 -0.00 0.00 0.03 13 1 -0.00 0.00 0.37 -0.09 0.00 0.00 -0.00 0.00 -0.15 14 17 0.00 0.00 -0.01 -0.02 -0.12 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.32 0.08 -0.22 0.00 0.00 0.00 0.51 16 1 0.00 0.00 0.42 0.07 0.36 -0.00 0.00 0.00 0.70 19 20 21 A' A" A" Frequencies -- 866.8873 923.9624 939.4474 Red. masses -- 7.0261 1.3579 1.4016 Frc consts -- 3.1109 0.6830 0.7288 IR Inten -- 34.5886 2.1922 6.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 2 6 -0.14 0.07 -0.00 -0.00 0.00 0.11 0.00 -0.00 0.05 3 6 -0.04 -0.20 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.03 4 6 0.04 -0.16 -0.00 0.00 -0.00 0.07 -0.00 0.00 -0.15 5 6 0.02 -0.06 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.07 6 6 0.14 0.09 0.00 0.00 0.00 -0.11 -0.00 0.00 -0.06 7 1 0.10 0.11 -0.00 -0.00 0.00 0.63 0.00 -0.00 0.32 8 6 -0.22 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 9 8 0.32 0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 10 8 -0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.51 0.29 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 12 8 -0.25 -0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 13 1 0.05 -0.19 0.00 0.00 -0.00 -0.43 -0.00 0.00 0.88 14 17 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.13 0.08 0.00 -0.00 -0.00 -0.63 0.00 0.00 -0.29 16 1 0.21 -0.29 -0.00 0.00 -0.00 0.05 -0.00 0.00 -0.08 22 23 24 A' A" A' Frequencies -- 957.9072 985.9612 1016.4896 Red. masses -- 12.0448 1.2975 6.2389 Frc consts -- 6.5117 0.7431 3.7981 IR Inten -- 13.3449 0.1273 1.0180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 -0.00 -0.00 -0.12 -0.07 -0.03 0.00 2 6 0.09 -0.07 0.00 0.00 -0.00 0.07 0.26 -0.26 -0.00 3 6 0.03 0.22 -0.00 0.00 0.00 -0.00 0.03 0.07 -0.00 4 6 -0.02 0.17 0.00 -0.00 0.00 -0.02 -0.37 -0.13 0.00 5 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.00 6 6 -0.03 -0.00 -0.00 0.00 0.00 0.07 0.12 0.39 0.00 7 1 0.06 -0.04 0.00 0.00 0.00 -0.46 0.17 0.39 -0.00 8 6 0.01 -0.30 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 9 8 0.50 -0.28 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.00 10 8 -0.40 0.33 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 11 1 -0.10 0.16 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 12 8 -0.07 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 1 -0.04 0.30 -0.00 -0.00 0.00 0.07 -0.37 -0.22 -0.00 14 17 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.02 -0.14 -0.00 0.00 -0.00 -0.46 0.26 -0.27 0.00 16 1 -0.16 0.19 -0.00 -0.00 -0.00 0.73 -0.03 -0.11 -0.00 25 26 27 A' A' A' Frequencies -- 1108.8159 1118.4856 1126.0509 Red. masses -- 1.9387 5.7575 1.6602 Frc consts -- 1.4044 4.2437 1.2403 IR Inten -- 23.5305 16.0708 0.5191 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.00 0.19 0.02 -0.00 -0.06 0.00 0.00 2 6 0.06 -0.12 0.00 -0.03 -0.04 -0.00 0.07 0.06 0.00 3 6 -0.09 -0.16 -0.00 -0.04 -0.20 0.00 -0.02 -0.13 -0.00 4 6 0.01 0.07 0.00 -0.01 -0.08 -0.00 -0.10 0.00 0.00 5 6 0.02 -0.01 -0.00 -0.23 0.20 0.00 0.03 0.03 -0.00 6 6 -0.08 0.02 0.00 -0.02 0.12 -0.00 0.06 -0.08 -0.00 7 1 -0.46 0.12 -0.00 0.04 0.12 0.00 0.44 -0.19 0.00 8 6 0.00 -0.03 -0.00 -0.02 0.32 0.00 -0.01 0.07 -0.00 9 8 0.00 0.02 0.00 0.07 -0.26 -0.00 0.01 -0.04 -0.00 10 8 0.01 -0.00 -0.00 -0.11 0.05 0.00 -0.01 0.00 0.00 11 1 -0.02 0.01 -0.00 0.23 -0.16 0.00 0.01 -0.01 0.00 12 8 -0.01 0.00 0.00 0.10 -0.03 0.00 -0.01 -0.01 0.00 13 1 -0.14 0.64 -0.00 0.11 -0.58 0.00 -0.20 0.35 -0.00 14 17 0.01 0.02 0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 15 1 -0.05 -0.26 0.00 -0.13 -0.16 -0.00 0.51 0.50 -0.00 16 1 0.02 0.44 -0.00 0.28 -0.22 0.00 -0.11 0.17 -0.00 28 29 30 A' A' A' Frequencies -- 1204.8006 1262.2823 1318.1388 Red. masses -- 1.1215 4.5358 1.5724 Frc consts -- 0.9591 4.2581 1.6096 IR Inten -- 8.3879 357.3528 3.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.00 -0.12 0.01 -0.00 -0.00 0.05 0.00 2 6 -0.03 -0.02 -0.00 -0.03 0.00 -0.00 -0.02 0.02 0.00 3 6 -0.00 -0.01 0.00 0.10 0.12 0.00 0.14 -0.03 -0.00 4 6 0.00 -0.03 -0.00 0.02 -0.07 -0.00 -0.01 0.01 0.00 5 6 -0.00 0.01 0.00 0.22 -0.22 0.00 -0.15 -0.05 -0.00 6 6 0.05 -0.01 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 7 1 0.50 -0.13 0.00 -0.33 0.07 0.00 0.44 -0.09 -0.00 8 6 0.00 -0.01 -0.00 -0.08 0.39 -0.00 0.01 -0.03 -0.00 9 8 -0.01 0.01 0.00 0.02 -0.11 -0.00 -0.01 0.01 0.00 10 8 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.03 -0.02 -0.00 12 8 0.00 0.00 0.00 -0.04 -0.05 0.00 0.02 0.00 0.00 13 1 0.05 -0.21 0.00 -0.12 0.50 0.00 -0.17 0.62 -0.00 14 17 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.32 -0.31 -0.00 -0.39 -0.34 0.00 -0.28 -0.24 -0.00 16 1 -0.18 0.67 0.00 -0.16 0.13 0.00 0.13 -0.42 -0.00 31 32 33 A' A' A' Frequencies -- 1359.5150 1461.0060 1468.9862 Red. masses -- 4.4066 1.3618 2.2245 Frc consts -- 4.7987 1.7127 2.8282 IR Inten -- 2.2640 53.5633 98.2578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 -0.00 0.03 0.00 -0.00 -0.07 -0.02 -0.00 2 6 -0.18 -0.19 -0.00 -0.01 -0.04 -0.00 0.03 0.10 -0.00 3 6 0.18 -0.06 0.00 -0.06 0.05 0.00 0.13 -0.10 0.00 4 6 -0.09 0.25 -0.00 0.05 0.00 -0.00 -0.11 -0.01 -0.00 5 6 -0.11 -0.13 0.00 -0.03 -0.08 0.00 0.08 0.17 0.00 6 6 0.24 -0.08 -0.00 -0.01 0.03 -0.00 0.04 -0.07 0.00 7 1 -0.52 0.12 0.00 0.16 -0.01 -0.00 -0.45 0.05 -0.00 8 6 -0.01 0.02 0.00 0.00 0.02 -0.00 0.02 -0.05 -0.00 9 8 -0.01 -0.00 -0.00 0.02 0.07 0.00 0.02 0.05 0.00 10 8 0.00 -0.00 0.00 -0.05 -0.02 -0.00 -0.04 -0.01 -0.00 11 1 0.01 -0.00 -0.00 0.76 -0.56 -0.00 0.52 -0.39 -0.00 12 8 0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 13 1 0.09 -0.45 0.00 0.05 0.04 0.00 -0.11 -0.07 0.00 14 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.32 0.30 0.00 0.17 0.14 0.00 -0.38 -0.30 0.00 16 1 -0.02 0.06 0.00 0.02 0.06 0.00 -0.07 -0.07 0.00 34 35 36 A' A' A' Frequencies -- 1520.1140 1629.8012 1650.0020 Red. masses -- 2.2835 5.9861 5.9456 Frc consts -- 3.1089 9.3683 9.5371 IR Inten -- 16.0917 26.3739 2.8808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 0.00 -0.11 -0.21 -0.00 -0.16 0.26 0.00 2 6 0.13 -0.01 0.00 0.25 0.28 -0.00 0.11 -0.09 0.00 3 6 -0.11 -0.06 -0.00 -0.17 -0.11 0.00 -0.23 0.14 -0.00 4 6 -0.02 0.12 0.00 0.06 0.20 -0.00 0.15 -0.29 0.00 5 6 0.12 -0.06 0.00 -0.23 -0.22 0.00 -0.15 0.16 -0.00 6 6 -0.09 -0.06 -0.00 0.24 0.06 0.00 0.29 -0.16 0.00 7 1 0.34 -0.19 0.00 -0.29 0.22 -0.00 -0.47 0.03 -0.00 8 6 -0.00 0.02 0.00 -0.03 0.02 -0.00 0.01 -0.02 -0.00 9 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.03 -0.02 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 12 8 -0.02 -0.00 -0.00 0.04 -0.00 0.00 0.01 0.00 0.00 13 1 0.13 -0.43 -0.00 0.17 -0.18 0.00 -0.03 0.42 -0.00 14 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.13 -0.30 -0.00 -0.38 -0.35 0.00 0.08 -0.14 0.00 16 1 0.17 -0.63 0.00 -0.23 0.18 -0.00 -0.01 -0.36 -0.00 37 38 39 A' A' A' Frequencies -- 1849.2376 3202.8501 3226.6015 Red. masses -- 12.3989 1.0884 1.0933 Frc consts -- 24.9815 6.5785 6.7061 IR Inten -- 205.6369 7.1836 3.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.08 -0.02 0.00 0.02 0.01 0.00 2 6 0.01 0.01 -0.00 0.02 -0.02 0.00 0.06 -0.06 0.00 3 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.10 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.02 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 7 1 0.00 0.04 -0.00 -0.06 -0.20 -0.00 0.06 0.21 -0.00 8 6 0.80 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 8 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.17 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.50 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.05 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 14 17 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 -0.22 0.21 0.00 -0.66 0.67 0.00 16 1 -0.01 0.02 -0.00 0.89 0.24 -0.00 -0.25 -0.07 -0.00 40 41 42 A' A' A' Frequencies -- 3237.1476 3243.5545 3710.1221 Red. masses -- 1.0935 1.0917 1.0678 Frc consts -- 6.7515 6.7670 8.6597 IR Inten -- 3.0894 3.0383 62.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.24 0.92 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.55 0.83 -0.00 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.03 0.01 0.00 0.96 0.25 -0.00 0.00 0.00 0.00 14 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.11 -0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.25 0.07 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 171.99272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 811.646289 3695.520661 4507.166950 X -0.341598 0.939846 0.000000 Y 0.939846 0.341598 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10671 0.02344 0.01922 Rotational constants (GHZ): 2.22356 0.48836 0.40042 Zero-point vibrational energy 284514.9 (Joules/Mol) 68.00069 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.64 106.39 155.86 188.84 274.08 (Kelvin) 295.45 355.18 484.93 523.32 593.14 626.40 714.50 735.74 962.98 979.07 1054.25 1073.70 1165.52 1247.26 1329.38 1351.66 1378.21 1418.58 1462.50 1595.34 1609.25 1620.14 1733.44 1816.14 1896.51 1956.04 2102.06 2113.54 2187.11 2344.92 2373.98 2660.64 4608.19 4642.36 4657.53 4666.75 5338.04 Zero-point correction= 0.108366 (Hartree/Particle) Thermal correction to Energy= 0.118552 Thermal correction to Enthalpy= 0.119497 Thermal correction to Gibbs Free Energy= 0.070803 Sum of electronic and zero-point Energies= -955.424342 Sum of electronic and thermal Energies= -955.414156 Sum of electronic and thermal Enthalpies= -955.413212 Sum of electronic and thermal Free Energies= -955.461905 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.393 36.018 102.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 30.981 Vibrational 72.615 30.056 30.169 Vibration 1 0.593 1.984 5.998 Vibration 2 0.599 1.966 4.045 Vibration 3 0.606 1.943 3.299 Vibration 4 0.612 1.922 2.928 Vibration 5 0.634 1.853 2.223 Vibration 6 0.640 1.832 2.085 Vibration 7 0.661 1.768 1.753 Vibration 8 0.718 1.602 1.226 Vibration 9 0.737 1.547 1.106 Vibration 10 0.776 1.444 0.919 Vibration 11 0.796 1.393 0.841 Vibration 12 0.852 1.258 0.667 Vibration 13 0.866 1.225 0.630 Q Log10(Q) Ln(Q) Total Bot 0.270948D-32 -32.567115 -74.988553 Total V=0 0.189557D+18 17.277740 39.783468 Vib (Bot) 0.232192D-46 -46.634152 -107.379104 Vib (Bot) 1 0.751617D+01 0.875997 2.017057 Vib (Bot) 2 0.278749D+01 0.445214 1.025143 Vib (Bot) 3 0.189128D+01 0.276756 0.637255 Vib (Bot) 4 0.155278D+01 0.191110 0.440046 Vib (Bot) 5 0.105043D+01 0.021369 0.049204 Vib (Bot) 6 0.969018D+00 -0.013668 -0.031472 Vib (Bot) 7 0.791779D+00 -0.101396 -0.233473 Vib (Bot) 8 0.551949D+00 -0.258101 -0.594300 Vib (Bot) 9 0.502668D+00 -0.298719 -0.687825 Vib (Bot) 10 0.428437D+00 -0.368113 -0.847612 Vib (Bot) 11 0.398526D+00 -0.399544 -0.919984 Vib (Bot) 12 0.331955D+00 -0.478921 -1.102757 Vib (Bot) 13 0.318143D+00 -0.497377 -1.145254 Vib (V=0) 0.162444D+04 3.210703 7.392916 Vib (V=0) 1 0.803278D+01 0.904866 2.083531 Vib (V=0) 2 0.333198D+01 0.522703 1.203567 Vib (V=0) 3 0.245626D+01 0.390274 0.898639 Vib (V=0) 4 0.213129D+01 0.328643 0.756729 Vib (V=0) 5 0.166336D+01 0.220987 0.508841 Vib (V=0) 6 0.159041D+01 0.201509 0.463993 Vib (V=0) 7 0.143644D+01 0.157287 0.362166 Vib (V=0) 8 0.124475D+01 0.095081 0.218932 Vib (V=0) 9 0.120900D+01 0.082425 0.189790 Vib (V=0) 10 0.115845D+01 0.063878 0.147084 Vib (V=0) 11 0.113939D+01 0.056673 0.130495 Vib (V=0) 12 0.110016D+01 0.041456 0.095457 Vib (V=0) 13 0.109263D+01 0.038475 0.088591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886582D+08 7.947719 18.300299 Rotational 0.131619D+07 6.119319 14.090252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009626 -0.000000000 0.000022095 2 6 -0.000031937 0.000000000 -0.000023994 3 6 0.000019653 -0.000000000 0.000005513 4 6 0.000007689 0.000000000 -0.000036003 5 6 0.000037715 -0.000000000 -0.000004803 6 6 0.000005250 -0.000000000 0.000000879 7 1 -0.000001825 0.000000000 -0.000013376 8 6 -0.000075679 0.000000000 -0.000026301 9 8 -0.000020513 0.000000000 -0.000017957 10 8 0.000018391 -0.000000000 0.000032420 11 1 -0.000016842 0.000000000 0.000004252 12 8 0.000070046 -0.000000000 0.000027660 13 1 -0.000013326 0.000000000 0.000007476 14 17 -0.000009631 0.000000000 0.000011982 15 1 0.000011149 -0.000000000 0.000019505 16 1 0.000009485 -0.000000000 -0.000009347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075679 RMS 0.000021056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074965 RMS 0.000014544 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 --- 0.00042 0.00201 0.01575 0.01756 0.01828 Eigenvalues --- 0.02071 0.02124 0.02373 0.02518 0.02633 Eigenvalues --- 0.02772 0.03049 0.06297 0.11146 0.11481 Eigenvalues --- 0.12103 0.12632 0.16151 0.18310 0.18946 Eigenvalues --- 0.19250 0.19691 0.20326 0.20772 0.25364 Eigenvalues --- 0.26143 0.27325 0.30396 0.34343 0.36234 Eigenvalues --- 0.36698 0.36942 0.37186 0.38108 0.42574 Eigenvalues --- 0.43006 0.45506 0.46937 0.47365 0.49530 Eigenvalues --- 0.51435 0.90478 Angle between quadratic step and forces= 38.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008235 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00000 0.00000 -0.00003 -0.00003 2.63731 R2 2.63352 0.00001 0.00000 0.00004 0.00004 2.63356 R3 2.05234 -0.00000 0.00000 -0.00001 -0.00001 2.05233 R4 2.63760 0.00001 0.00000 0.00005 0.00005 2.63765 R5 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R6 2.62734 0.00001 0.00000 0.00000 0.00000 2.62735 R7 3.31943 0.00001 0.00000 0.00005 0.00005 3.31948 R8 2.64716 -0.00001 0.00000 -0.00003 -0.00003 2.64713 R9 2.04792 -0.00001 0.00000 -0.00002 -0.00002 2.04790 R10 2.64843 0.00001 0.00000 0.00002 0.00002 2.64845 R11 2.82559 -0.00003 0.00000 -0.00013 -0.00013 2.82546 R12 2.04795 0.00001 0.00000 0.00004 0.00004 2.04798 R13 2.58831 -0.00001 0.00000 -0.00001 -0.00001 2.58830 R14 2.27592 0.00007 0.00000 0.00009 0.00009 2.27601 R15 2.74093 -0.00002 0.00000 -0.00001 -0.00001 2.74092 R16 1.84264 0.00000 0.00000 0.00001 0.00001 1.84265 A1 2.10543 0.00000 0.00000 0.00001 0.00001 2.10544 A2 2.08482 0.00001 0.00000 0.00012 0.00012 2.08493 A3 2.09294 -0.00001 0.00000 -0.00012 -0.00012 2.09281 A4 2.07869 -0.00001 0.00000 -0.00005 -0.00005 2.07865 A5 2.11019 0.00003 0.00000 0.00022 0.00022 2.11041 A6 2.09430 -0.00002 0.00000 -0.00018 -0.00018 2.09412 A7 2.11619 0.00000 0.00000 0.00003 0.00003 2.11622 A8 2.08321 -0.00002 0.00000 -0.00009 -0.00009 2.08312 A9 2.08378 0.00001 0.00000 0.00007 0.00007 2.08385 A10 2.07957 0.00001 0.00000 0.00003 0.00003 2.07959 A11 2.11948 -0.00002 0.00000 -0.00012 -0.00012 2.11936 A12 2.08414 0.00001 0.00000 0.00010 0.00010 2.08423 A13 2.09917 -0.00001 0.00000 -0.00005 -0.00005 2.09912 A14 2.02805 0.00001 0.00000 0.00005 0.00005 2.02810 A15 2.15597 -0.00000 0.00000 -0.00000 -0.00000 2.15596 A16 2.08732 0.00000 0.00000 0.00003 0.00003 2.08735 A17 2.09790 -0.00000 0.00000 -0.00004 -0.00004 2.09786 A18 2.09797 0.00000 0.00000 0.00001 0.00001 2.09797 A19 1.91889 -0.00001 0.00000 0.00002 0.00002 1.91890 A20 2.19390 0.00001 0.00000 0.00002 0.00002 2.19392 A21 2.17039 -0.00000 0.00000 -0.00004 -0.00004 2.17036 A22 1.90592 -0.00005 0.00000 -0.00014 -0.00014 1.90578 A23 1.69516 -0.00003 0.00000 -0.00012 -0.00012 1.69504 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.277872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3958 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3903 -DE/DX = 0.0 ! ! R7 R(3,14) 1.7566 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4015 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4952 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3697 -DE/DX = 0.0 ! ! R14 R(8,12) 1.2044 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4504 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6323 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.4513 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1003 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.905 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9947 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.249 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3592 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.3918 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.1504 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.4374 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2734 -DE/DX = 0.0 ! ! A14 A(4,5,8) 116.1987 -DE/DX = 0.0 ! ! A15 A(6,5,8) 123.528 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5945 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2008 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2046 -DE/DX = 0.0 ! ! A19 A(5,8,9) 109.9441 -DE/DX = 0.0 ! ! A20 A(5,8,12) 125.7015 -DE/DX = 0.0 ! ! A21 A(9,8,12) 124.3545 -DE/DX = 0.0 ! ! A22 A(8,9,10) 109.2012 -DE/DX = -0.0001 ! ! A23 A(9,10,11) 97.1255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175431D+01 0.445902D+01 0.148737D+02 x -0.130060D+01 -0.330579D+01 -0.110269D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.117731D+01 -0.299242D+01 -0.998164D+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 0.922794D+02 0.136744D+02 0.152148D+02 aniso 0.941804D+02 0.139561D+02 0.155282D+02 xx 0.109775D+03 0.162670D+02 0.180995D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339492D+02 0.503075D+01 0.559746D+01 zx -0.163911D+02 -0.242891D+01 -0.270253D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.133114D+03 0.197254D+02 0.219475D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13208445 -0.00000000 0.05246418 6 -2.00163001 -0.00000000 -1.80773137 6 -1.28540986 -0.00000000 -4.34622917 6 1.24646264 -0.00000000 -5.04804284 6 3.10659908 -0.00000000 -3.16460477 6 2.41741950 -0.00000000 -0.60741899 1 3.85824129 -0.00000000 0.84795495 6 5.78703484 -0.00000000 -4.05859113 8 7.39436353 0.00000000 -2.02983086 8 9.98302517 0.00000000 -2.93066999 1 10.79982223 0.00000000 -1.27895488 8 6.46219612 0.00000000 -6.23206035 1 1.80903860 -0.00000000 -7.01717831 17 -3.62787654 -0.00000000 -6.69814067 1 -3.98864584 -0.00000000 -1.30351250 1 -0.67727206 -0.00000000 2.03106599 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175431D+01 0.445902D+01 0.148737D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175431D+01 0.445902D+01 0.148737D+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 0.922794D+02 0.136744D+02 0.152148D+02 aniso 0.941804D+02 0.139561D+02 0.155282D+02 xx 0.138913D+03 0.205848D+02 0.229037D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339492D+02 0.503075D+01 0.559746D+01 zx 0.998436D+01 0.147953D+01 0.164620D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.103976D+03 0.154077D+02 0.171433D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H5O3Cl mcPBA syn anti conformer 2\\0,1\C,-0.0674894561,0.,0.0 331875193\C,-0.0016301985,0.,1.4272494977\C,1.248615862,0.,2.047754992 7\C,2.4230876265,0.,1.3036913043\C,2.3447684897,0.,-0.0949333738\C,1.0 967936687,0.,-0.7326839759\H,1.0375011942,0.,-1.8147868465\C,3.6473918 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We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 13 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.6 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:34:50 2020.